# 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. 
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data_3.C60
_database_code_depnum_ccdc_archive 'CCDC 1043384'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, C44 H8 F20 O4, 8(C6 H6)'
_chemical_formula_sum            'C76 H28 F10 O2'
_chemical_formula_weight         1162.98

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.7283(16)
_cell_length_b                   28.7283(16)
_cell_length_c                   12.1809(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10053.1(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4454
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.83

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             4720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'Multi-scan absorption correction'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28361
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6229
_reflns_number_gt                4092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6229
_refine_ls_number_parameters     412
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1841
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.227
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.02376(7) 0.14480(7) 0.1348(2) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.06143(8) 0.11445(8) 0.1490(2) 0.0172(5) Uani 1 1 d . . . . .
H2 H 0.0598 0.0816 0.1577 0.021 Uiso 1 1 calc R U . . .
C3 C 0.10125(8) 0.14116(8) 0.1480(2) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.1322 0.1301 0.1558 0.023 Uiso 1 1 calc R U . . .
C4 C 0.08777(7) 0.18749(7) 0.1333(2) 0.0134(5) Uani 1 1 d . . . . .
C5 C 0.11662(7) 0.22646(7) 0.1236(2) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.16764(7) 0.21604(7) 0.1240(2) 0.0146(5) Uani 1 1 d . . . . .
C7 C 0.19078(8) 0.20422(8) 0.2201(2) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.23769(8) 0.19443(8) 0.2222(2) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.26350(8) 0.19728(8) 0.1270(2) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.24178(8) 0.20905(8) 0.0295(2) 0.0214(6) Uani 1 1 d . . . . .
C11 C 0.19452(8) 0.21759(7) 0.0291(2) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.74785(11) 0.58706(11) 0.0395(3) 0.0405(8) Uani 1 1 d . . . . .
H12 H 0.7355 0.5592 0.0092 0.049 Uiso 1 1 calc R U . . .
C13 C 0.71992(11) 0.62583(12) 0.0517(3) 0.0429(8) Uani 1 1 d . . . . .
H13 H 0.6884 0.6247 0.0283 0.051 Uiso 1 1 calc R U . . .
C14 C 0.73735(11) 0.66626(11) 0.0976(3) 0.0427(8) Uani 1 1 d . . . . .
H14 H 0.7178 0.6927 0.1062 0.051 Uiso 1 1 calc R U . . .
C15 C 0.78328(11) 0.66804(12) 0.1307(3) 0.0433(8) Uani 1 1 d . . . . .
H15 H 0.7955 0.6957 0.1622 0.052 Uiso 1 1 calc R U . . .
C16 C 0.81145(11) 0.62940(12) 0.1181(3) 0.0438(9) Uani 1 1 d . . . . .
H16 H 0.8430 0.6305 0.1412 0.053 Uiso 1 1 calc R U . . .
C17 C 0.79384(11) 0.58908(12) 0.0717(3) 0.0407(8) Uani 1 1 d . . . . .
H17 H 0.8135 0.5628 0.0621 0.049 Uiso 1 1 calc R U . . .
C18 C 0.25810(11) 0.57015(13) 0.0335(3) 0.0480(9) Uani 1 1 d . . . . .
H18 H 0.2891 0.5600 0.0216 0.058 Uiso 1 1 calc R U . . .
C19 C 0.24891(12) 0.60295(13) 0.1119(3) 0.0498(10) Uani 1 1 d . . . . .
H19 H 0.2737 0.6155 0.1541 0.060 Uiso 1 1 calc R U . . .
C20 C 0.20399(12) 0.61812(11) 0.1305(3) 0.0395(8) Uani 1 1 d . . . . .
H20 H 0.1978 0.6410 0.1848 0.047 Uiso 1 1 calc R U . . .
C21 C 0.16818(10) 0.59953(10) 0.0691(3) 0.0363(7) Uani 1 1 d . . . . .
H21 H 0.1371 0.6095 0.0815 0.044 Uiso 1 1 calc R U . . .
C22 C 0.17731(11) 0.56646(10) -0.0103(3) 0.0405(8) Uani 1 1 d . . . . .
H22 H 0.1525 0.5538 -0.0525 0.049 Uiso 1 1 calc R U . . .
C23 C 0.22225(13) 0.55186(12) -0.0283(3) 0.0482(9) Uani 1 1 d . . . . .
H23 H 0.2286 0.5292 -0.0832 0.058 Uiso 1 1 calc R U . . .
C24 C 0.56443(9) 0.34503(10) -0.0185(3) 0.0341(7) Uani 1 1 d . U . . .
C25 C 0.55814(11) 0.31727(9) 0.0765(3) 0.0369(8) Uani 1 1 d . U . . .
C26 C 0.51355(11) 0.31267(9) 0.1229(2) 0.0308(7) Uani 1 1 d . U . . .
C27 C 0.47561(11) 0.33554(9) 0.0758(3) 0.0338(4) Uani 1 1 d . U . . .
C28 C 0.48142(11) 0.36323(9) -0.0187(3) 0.0338(4) Uani 1 1 d . U . . .
C29 C 0.52560(11) 0.36792(9) -0.0656(3) 0.0338(4) Uani 1 1 d . U . . .
C31 C 0.40516(10) 0.31416(9) -0.0184(3) 0.0326(7) Uani 1 1 d . U . . .
C32 C 0.43282(9) 0.30821(11) 0.0754(3) 0.0368(8) Uani 1 1 d . U . . .
C33 C 0.43755(9) 0.26363(12) 0.1227(2) 0.0308(7) Uani 1 1 d . U . . .
C34 C 0.41453(10) 0.22547(10) 0.0755(3) 0.0368(8) Uani 1 1 d . U . . .
C36 C 0.38212(9) 0.27595(13) -0.0652(3) 0.0379(8) Uani 1 1 d . U . . .
C37 C 0.38699(9) 0.23135(10) -0.0182(3) 0.0331(7) Uani 1 1 d . U . . .
F1 F 0.16743(5) 0.20199(5) 0.31557(13) 0.0255(4) Uani 1 1 d . . . . .
F2 F 0.25835(5) 0.18275(6) 0.31705(15) 0.0332(4) Uani 1 1 d . . . . .
F3 F 0.30906(5) 0.18834(6) 0.12850(15) 0.0350(4) Uani 1 1 d . . . . .
F4 F 0.26663(5) 0.21200(5) -0.06328(15) 0.0318(4) Uani 1 1 d . . . . .
F5 F 0.17414(5) 0.22780(5) -0.06686(13) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.03984(5) 0.18988(5) 0.12679(13) 0.0130(4) Uani 1 1 d . . . . .
C39 C 0.4869(2) 0.27018(19) 0.1598(4) 0.0193(10) Uani 0.5 1 d . . P A 1
C40 C 0.4348(2) 0.35215(18) -0.1820(5) 0.0207(11) Uani 0.5 1 d . . P B 1
C41 C 0.4347(2) 0.35172(18) -0.0681(5) 0.0234(11) Uani 0.5 1 d . . P B 1
C39' C 0.52047(19) 0.2628(2) 0.1586(4) 0.0189(10) Uani 0.5 1 d . . P A 2
C40' C 0.61526(17) 0.2946(2) -0.1248(6) 0.0239(11) Uani 0.5 1 d . . P C 2
C41' C 0.58903(18) 0.33563(19) -0.1254(6) 0.0234(11) Uani 0.5 1 d . . P C 2


_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 1.378(2) . ?
C1 C2 1.401(3) . ?
C1 C5 1.401(3) 15 ?
C2 C3 1.378(3) . ?
C3 C4 1.398(3) . ?
C4 O1 1.381(2) . ?
C4 C5 1.398(3) . ?
C5 C1 1.402(3) 12_666 ?
C5 C6 1.496(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.391(3) . ?
C7 F1 1.344(3) . ?
C7 C8 1.377(3) . ?
C8 F2 1.341(3) . ?
C8 C9 1.379(4) . ?
C9 F3 1.334(3) . ?
C9 C10 1.383(4) . ?
C10 F4 1.339(3) . ?
C10 C11 1.380(3) . ?
C11 F5 1.340(3) . ?
C12 C17 1.379(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.384(5) . ?
C18 C19 1.367(5) . ?
C18 C23 1.380(5) . ?
C19 C20 1.381(5) . ?
C20 C21 1.380(5) . ?
C21 C22 1.381(5) . ?
C22 C23 1.375(5) . ?
C24 C29 1.416(4) . ?
C24 C25 1.417(5) . ?
C24 C41' 1.506(7) . ?
C24 C40 1.507(7) 11_665 ?
C25 C26 1.407(5) . ?
C25 C34 1.457(4) 6_554 ?
C26 C27 1.396(4) . ?
C26 C39 1.509(6) . ?
C26 C39' 1.510(6) . ?
C27 C28 1.409(4) . ?
C27 C32 1.459(4) . ?
C28 C29 1.398(4) . ?
C28 C40' 1.499(7) 16_655 ?
C28 C41 1.507(7) . ?
C29 C36 1.453(5) 11_665 ?
C31 C32 1.402(5) . ?
C31 C36 1.403(5) . ?
C31 C41 1.501(7) . ?
C31 C41' 1.502(7) 16_655 ?
C32 C33 1.411(5) . ?
C33 C34 1.404(5) . ?
C33 C39' 1.491(6) 6_554 ?
C33 C39 1.501(6) . ?
C34 C37 1.399(5) . ?
C34 C25 1.457(4) 6_554 ?
C36 C37 1.410(5) . ?
C36 C29 1.453(5) 16_655 ?
C37 C40' 1.499(7) 6_554 ?
C37 C40 1.501(7) 16_655 ?
C39 C39 1.381(11) 6_554 ?
C40 C41 1.388(9) . ?
C40 C37 1.501(7) 11_665 ?
C40 C24 1.507(7) 16_655 ?
C39' C39' 1.387(11) 6_554 ?
C39' C33 1.491(6) 6_554 ?
C40' C41' 1.398(8) . ?
C40' C37 1.499(7) 6_554 ?
C40' C28 1.499(7) 11_665 ?
C41' C31 1.502(7) 11_665 ?

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 109.55(18) . . ?
O1 C1 C5 122.67(18) . 15 ?
C2 C1 C5 127.8(2) . 15 ?
C3 C2 C1 107.09(19) . . ?
C2 C3 C4 107.55(19) . . ?
O1 C4 C3 109.33(18) . . ?
O1 C4 C5 123.13(19) . . ?
C3 C4 C5 127.5(2) . . ?
C4 C5 C1 130.1(2) . 12_666 ?
C4 C5 C6 114.85(18) . . ?
C1 C5 C6 115.08(18) 12_666 . ?
C7 C6 C11 116.3(2) . . ?
C7 C6 C5 121.4(2) . . ?
C11 C6 C5 122.4(2) . . ?
F1 C7 C8 117.5(2) . . ?
F1 C7 C6 120.2(2) . . ?
C8 C7 C6 122.3(2) . . ?
F2 C8 C7 120.0(2) . . ?
F2 C8 C9 120.1(2) . . ?
C7 C8 C9 119.9(2) . . ?
F3 C9 C8 120.3(2) . . ?
F3 C9 C10 120.1(2) . . ?
C8 C9 C10 119.6(2) . . ?
F4 C10 C11 120.7(2) . . ?
F4 C10 C9 120.0(2) . . ?
C11 C10 C9 119.4(2) . . ?
F5 C11 C10 118.2(2) . . ?
F5 C11 C6 119.3(2) . . ?
C10 C11 C6 122.5(2) . . ?
C17 C12 C13 119.5(3) . . ?
C12 C13 C14 120.7(3) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
C12 C17 C16 120.1(3) . . ?
C19 C18 C23 120.0(3) . . ?
C18 C19 C20 120.8(3) . . ?
C21 C20 C19 119.1(3) . . ?
C20 C21 C22 120.3(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C18 119.9(3) . . ?
C29 C24 C25 119.4(3) . . ?
C29 C24 C41' 95.9(3) . . ?
C25 C24 C41' 131.7(3) . . ?
C29 C24 C40 132.0(3) . 11_665 ?
C25 C24 C40 95.6(3) . 11_665 ?
C26 C25 C24 119.8(3) . . ?
C26 C25 C34 114.5(3) . 6_554 ?
C24 C25 C34 113.5(3) . 6_554 ?
C27 C26 C25 120.1(3) . . ?
C27 C26 C39 96.2(3) . . ?
C25 C26 C39 131.1(3) . . ?
C27 C26 C39' 131.9(3) . . ?
C25 C26 C39' 94.9(3) . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 C32 113.9(3) . . ?
C28 C27 C32 113.6(3) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 C40' 95.5(3) . 16_655 ?
C27 C28 C40' 132.1(3) . 16_655 ?
C29 C28 C41 131.7(4) . . ?
C27 C28 C41 95.6(3) . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 C36 114.5(3) . 11_665 ?
C24 C29 C36 113.5(3) . 11_665 ?
C32 C31 C36 120.2(3) . . ?
C32 C31 C41 95.5(3) . . ?
C36 C31 C41 131.7(4) . . ?
C32 C31 C41' 131.3(3) . 16_655 ?
C36 C31 C41' 96.0(3) . 16_655 ?
C31 C32 C33 119.9(3) . . ?
C31 C32 C27 114.5(3) . . ?
C33 C32 C27 114.0(3) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 C39' 95.9(3) . 6_554 ?
C32 C33 C39' 131.3(3) . 6_554 ?
C34 C33 C39 131.8(3) . . ?
C32 C33 C39 95.7(3) . . ?
C37 C34 C33 120.4(3) . . ?
C37 C34 C25 114.4(3) . 6_554 ?
C33 C34 C25 113.6(3) . 6_554 ?
C31 C36 C37 119.9(3) . . ?
C31 C36 C29 114.4(3) . 16_655 ?
C37 C36 C29 113.5(3) . 16_655 ?
C34 C37 C36 119.8(3) . . ?
C34 C37 C40' 132.1(3) . 6_554 ?
C36 C37 C40' 95.6(3) . 6_554 ?
C34 C37 C40 96.0(3) . 16_655 ?
C36 C37 C40 131.8(3) . 16_655 ?
C1 O1 C4 106.46(15) . . ?
C39 C39 C33 114.1(6) 6_554 . ?
C39 C39 C26 113.8(6) 6_554 . ?
C33 C39 C26 119.4(4) . . ?
C41 C40 C37 114.0(6) . 11_665 ?
C41 C40 C24 113.1(6) . 16_655 ?
C37 C40 C24 119.7(4) 11_665 16_655 ?
C40 C41 C31 114.2(6) . . ?
C40 C41 C28 113.4(6) . . ?
C31 C41 C28 120.0(4) . . ?
C39' C39' C33 114.5(6) 6_554 6_554 ?
C39' C39' C26 113.1(6) 6_554 . ?
C33 C39' C26 120.4(4) 6_554 . ?
C41' C40' C37 113.6(6) . 6_554 ?
C41' C40' C28 113.3(6) . 11_665 ?
C37 C40' C28 119.9(4) 6_554 11_665 ?
C40' C41' C31 114.1(6) . 11_665 ?
C40' C41' C24 113.6(6) . . ?
C31 C41' C24 119.4(4) 11_665 . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.104

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Vapour Deposition'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1043385'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H18 F10 O4, 2(C H Cl3)'
_chemical_formula_sum            'C46 H20 Cl6 F10 O4'
_chemical_formula_weight         1039.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3234(9)
_cell_length_b                   15.5838(14)
_cell_length_c                   13.5017(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.531(2)
_cell_angle_gamma                90
_cell_volume                     2120.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.29

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            yelloishgreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1040.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'multi-scan absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34313
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4335
_reflns_number_gt                3757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
__computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4335
_refine_ls_number_parameters     298
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.68487(7) 0.89417(4) 0.73041(5) 0.0484(2) Uani 1 1 d . U . . .
Cl3 Cl 0.83652(7) 1.03875(4) 0.69246(6) 0.0570(2) Uani 1 1 d . U . . .
Cl1 Cl 0.81708(8) 0.89020(5) 0.56366(5) 0.0590(3) Uani 1 1 d . U . . .
F1 F 0.52060(12) -0.04098(7) 0.10164(8) 0.0279(3) Uani 1 1 d . U . . .
F5 F 0.88761(12) -0.15343(8) 0.33380(9) 0.0318(3) Uani 1 1 d . U . . .
F2 F 0.61636(13) -0.10618(7) -0.05374(8) 0.0287(3) Uani 1 1 d . U . . .
F3 F 0.84680(12) -0.19471(8) -0.01542(8) 0.0288(3) Uani 1 1 d . U . . .
O2 O 0.62864(12) 0.05494(7) 0.41991(9) 0.0139(3) Uani 1 1 d . U . . .
O1 O 0.48705(12) -0.11053(7) 0.41351(9) 0.0133(3) Uani 1 1 d . U . . .
F4 F 0.98542(12) -0.21487(9) 0.17766(9) 0.0378(3) Uani 1 1 d . U . . .
C4 C 0.55381(18) -0.12634(10) 0.33670(13) 0.0141(4) Uani 1 1 d . U . . .
C5 C 0.64080(17) -0.06436(11) 0.30742(12) 0.0142(4) Uani 1 1 d . U . . .
C9 C 0.69163(17) 0.13453(11) 0.43686(13) 0.0146(4) Uani 1 1 d . U . . .
C1 C 0.41465(17) -0.18457(10) 0.42145(13) 0.0140(4) Uani 1 1 d . U . . .
C22 C 0.70056(18) -0.09543(10) 0.22210(13) 0.0151(4) Uani 1 1 d . U . . .
C11 C 0.75184(18) 0.27216(10) 0.52097(13) 0.0160(4) Uani 1 1 d . U . . .
C21 C 0.63482(18) -0.08445(11) 0.12209(13) 0.0172(4) Uani 1 1 d . U . . .
C6 C 0.67676(17) 0.01519(11) 0.34298(12) 0.0147(4) Uani 1 1 d . U . . .
C20 C 0.6826(2) -0.11736(11) 0.04177(14) 0.0189(4) Uani 1 1 d . U . . .
C10 C 0.67072(17) 0.19165(11) 0.50787(13) 0.0144(4) Uani 1 1 d . U . . .
C3 C 0.52419(18) -0.20697(11) 0.29848(13) 0.0177(4) Uani 1 1 d . U . . .
H3 H 0.5561 -0.2325 0.2463 0.021 Uiso 1 1 calc R U . . .
C7 C 0.77041(19) 0.07099(11) 0.31253(13) 0.0186(4) Uani 1 1 d . U . . .
H7 H 0.8165 0.0599 0.2619 0.022 Uiso 1 1 calc R U . . .
C2 C 0.43635(19) -0.24413(11) 0.35282(13) 0.0179(4) Uani 1 1 d . U . . .
H2 H 0.4000 -0.2989 0.3436 0.022 Uiso 1 1 calc R U . . .
C16 C 0.85400(18) 0.28038(11) 0.60672(14) 0.0190(4) Uani 1 1 d . U . . .
H16 H 0.8723 0.2354 0.6529 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8007(2) -0.16207(11) 0.06155(14) 0.0207(4) Uani 1 1 d . U . . .
C8 C 0.78072(19) 0.14277(11) 0.36974(13) 0.0189(4) Uani 1 1 d . U . . .
H8 H 0.8359 0.1893 0.3661 0.023 Uiso 1 1 calc R U . . .
C15 C 0.9288(2) 0.35503(12) 0.62399(15) 0.0229(4) Uani 1 1 d . U . . .
H15 H 0.9972 0.3599 0.6812 0.027 Uiso 1 1 calc R U . . .
C17 C 0.81939(19) -0.13996(12) 0.23917(14) 0.0205(4) Uani 1 1 d . U . . .
C12 C 0.7267(2) 0.33941(11) 0.45143(15) 0.0235(4) Uani 1 1 d . U . . .
H12 H 0.6603 0.3341 0.3930 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8699(2) -0.17250(12) 0.15935(15) 0.0231(4) Uani 1 1 d . U . . .
C14 C 0.9011(2) 0.42249(12) 0.55540(16) 0.0266(5) Uani 1 1 d . U . . .
H14 H 0.9499 0.4730 0.5673 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8009(2) 0.41456(12) 0.46944(16) 0.0287(5) Uani 1 1 d . U . . .
H13 H 0.7830 0.4597 0.4234 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7332(2) 0.95466(11) 0.63498(14) 0.0239(4) Uani 1 1 d . U . . .
H23 H 0.6541 0.9789 0.5902 0.029 Uiso 1 1 calc R U . . .


_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
Cl2 C23 1.7541(19) . ?
Cl3 C23 1.760(2) . ?
Cl1 C23 1.7459(19) . ?
F1 C21 1.336(2) . ?
F5 C17 1.335(2) . ?
F2 C20 1.334(2) . ?
F3 C19 1.3341(19) . ?
O2 C6 1.3905(19) . ?
O2 C9 1.3961(19) . ?
O1 C4 1.386(2) . ?
O1 C1 1.3915(19) . ?
F4 C18 1.339(2) . ?
C4 C3 1.368(2) . ?
C4 C5 1.432(2) . ?
C5 C6 1.352(2) . ?
C5 C22 1.500(2) . ?
C9 C10 1.359(2) . ?
C9 C8 1.430(2) . ?
C1 C2 1.364(2) . ?
C1 C10 1.437(2) 3_656 ?
C22 C17 1.385(3) . ?
C22 C21 1.384(2) . ?
C11 C16 1.393(3) . ?
C11 C12 1.393(2) . ?
C11 C10 1.497(2) . ?
C21 C20 1.384(2) . ?
C6 C7 1.425(2) . ?
C20 C19 1.379(3) . ?
C10 C1 1.437(2) 3_656 ?
C3 C2 1.409(2) . ?
C7 C8 1.350(3) . ?
C16 C15 1.388(3) . ?
C19 C18 1.368(3) . ?
C15 C14 1.389(3) . ?
C17 C18 1.391(2) . ?
C12 C13 1.392(3) . ?
C14 C13 1.382(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O2 C9 106.80(12) . . ?
C4 O1 C1 105.83(12) . . ?
C3 C4 O1 109.81(14) . . ?
C3 C4 C5 128.17(16) . . ?
O1 C4 C5 122.02(14) . . ?
C6 C5 C4 131.37(16) . . ?
C6 C5 C22 116.21(15) . . ?
C4 C5 C22 112.42(14) . . ?
C10 C9 O2 123.90(15) . . ?
C10 C9 C8 127.62(16) . . ?
O2 C9 C8 108.46(14) . . ?
C2 C1 O1 109.98(14) . . ?
C2 C1 C10 127.86(16) . 3_656 ?
O1 C1 C10 122.14(14) . 3_656 ?
C17 C22 C21 116.97(15) . . ?
C17 C22 C5 122.08(16) . . ?
C21 C22 C5 120.86(16) . . ?
C16 C11 C12 119.19(16) . . ?
C16 C11 C10 118.58(15) . . ?
C12 C11 C10 122.21(17) . . ?
F1 C21 C20 118.36(16) . . ?
F1 C21 C22 119.24(15) . . ?
C20 C21 C22 122.40(17) . . ?
C5 C6 O2 123.96(15) . . ?
C5 C6 C7 127.45(15) . . ?
O2 C6 C7 108.56(14) . . ?
F2 C20 C21 120.92(18) . . ?
F2 C20 C19 119.99(16) . . ?
C21 C20 C19 119.09(17) . . ?
C9 C10 C1 129.22(16) . 3_656 ?
C9 C10 C11 117.49(15) . . ?
C1 C10 C11 113.19(14) 3_656 . ?
C4 C3 C2 107.32(15) . . ?
C8 C7 C6 108.34(15) . . ?
C1 C2 C3 107.05(15) . . ?
C11 C16 C15 120.68(17) . . ?
F3 C19 C18 120.47(17) . . ?
F3 C19 C20 119.44(17) . . ?
C18 C19 C20 120.09(16) . . ?
C7 C8 C9 107.84(16) . . ?
C14 C15 C16 119.71(19) . . ?
F5 C17 C18 118.41(17) . . ?
F5 C17 C22 120.17(15) . . ?
C18 C17 C22 121.42(17) . . ?
C13 C12 C11 120.02(19) . . ?
F4 C18 C19 119.64(16) . . ?
F4 C18 C17 120.36(18) . . ?
C19 C18 C17 120.00(17) . . ?
C15 C14 C13 120.04(17) . . ?
C14 C13 C12 120.33(19) . . ?
Cl1 C23 Cl2 110.50(10) . . ?
Cl1 C23 Cl3 110.24(12) . . ?
Cl2 C23 Cl3 108.55(11) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_4.(C60).2
_database_code_depnum_ccdc_archive 'CCDC 1043386'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            isophlorin-fullerene
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, 0.5(C44 H18 F10 O4)'
_chemical_formula_sum            'C82 H9 F5 O2'
_chemical_formula_weight         1120.89

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   26.962(7)
_cell_length_b                   13.616(3)
_cell_length_c                   24.071(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.746(8)
_cell_angle_gamma                90
_cell_volume                     8756(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6051
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      22.35

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             4496.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'multi-scan absorption correction'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77663
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         28.450
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10939
_reflns_number_gt                5754
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10939
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F5 F 0.32206(6) 0.82079(10) 0.41920(6) 0.0298(4) Uani 1 1 d . . . . .
F1 F 0.40620(6) 0.68184(11) 0.58508(6) 0.0325(4) Uani 1 1 d . . . . .
F4 F 0.24682(6) 0.69329(11) 0.42201(7) 0.0346(4) Uani 1 1 d . . . . .
F3 F 0.24891(6) 0.56392(11) 0.50735(7) 0.0363(4) Uani 1 1 d . . . . .
F2 F 0.32984(7) 0.55587(11) 0.58808(7) 0.0383(4) Uani 1 1 d . . . . .
O1 O 0.55606(6) 1.02387(11) 0.44917(7) 0.0186(4) Uani 1 1 d . . . . .
O4 O 0.47821(6) 0.87535(11) 0.45427(7) 0.0194(4) Uani 1 1 d . . . . .
C12 C 0.56979(10) 0.96101(17) 0.40880(10) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.50011(10) 0.83650(17) 0.40980(10) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.43898(9) 0.81415(17) 0.46213(11) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.59289(9) 1.09448(16) 0.45760(10) 0.0193(5) Uani 1 1 d . . . . .
C39 C 0.36646(10) 0.75645(17) 0.50240(11) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.54143(10) 0.87613(17) 0.39058(10) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.56166(10) 0.82052(18) 0.34486(11) 0.0234(6) Uani 1 1 d . . . . .
C6 C 0.40810(10) 0.82939(17) 0.50217(10) 0.0201(5) Uani 1 1 d . . . . .
C14 C 0.62866(10) 1.07650(18) 0.42322(11) 0.0239(6) Uani 1 1 d . . . . .
H14 H 0.6572 1.1137 0.4209 0.029 Uiso 1 1 calc R U . . .
C44 C 0.36701(10) 0.68701(18) 0.54448(11) 0.0244(6) Uani 1 1 d . . . . .
C40 C 0.32540(10) 0.75644(17) 0.46166(11) 0.0231(6) Uani 1 1 d . . . . .
C8 C 0.43654(10) 0.73669(18) 0.42250(11) 0.0241(6) Uani 1 1 d . . . . .
H8 H 0.4136 0.6853 0.4191 0.029 Uiso 1 1 calc R U . . .
C9 C 0.47343(10) 0.75098(17) 0.39055(11) 0.0233(6) Uani 1 1 d . . . . .
H9 H 0.4801 0.7114 0.3610 0.028 Uiso 1 1 calc R U . . .
C42 C 0.28724(10) 0.62509(18) 0.50556(12) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.61421(10) 0.99248(18) 0.39255(11) 0.0238(6) Uani 1 1 d . . . . .
H13 H 0.6314 0.9629 0.3660 0.029 Uiso 1 1 calc R U . . .
C41 C 0.28597(10) 0.69180(18) 0.46241(12) 0.0250(6) Uani 1 1 d . . . . .
C43 C 0.32793(11) 0.62216(18) 0.54690(11) 0.0275(6) Uani 1 1 d . . . . .
C26 C 0.55993(11) 0.8608(2) 0.29194(11) 0.0305(7) Uani 1 1 d . . . . .
H26 H 0.5456 0.9223 0.2846 0.037 Uiso 1 1 calc R U . . .
C22 C 0.58290(11) 0.72841(19) 0.35513(12) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.5842 0.7004 0.3905 0.035 Uiso 1 1 calc R U . . .
C24 C 0.60016(12) 0.7192(2) 0.26032(13) 0.0375(8) Uani 1 1 d . . . . .
H24 H 0.6129 0.6851 0.2319 0.045 Uiso 1 1 calc R U . . .
C23 C 0.60215(11) 0.6780(2) 0.31308(13) 0.0348(7) Uani 1 1 d . . . . .
H23 H 0.6164 0.6163 0.3202 0.042 Uiso 1 1 calc R U . . .
C25 C 0.57927(12) 0.8108(2) 0.24978(12) 0.0366(8) Uani 1 1 d . . . . .
H25 H 0.5782 0.8388 0.2144 0.044 Uiso 1 1 calc R U . . .
C45 C 0.61087(13) 0.9820(2) 0.61646(15) 0.0410(8) Uani 1 1 d . . . . .
C46 C 0.63986(14) 0.4772(2) 0.63970(14) 0.0414(8) Uani 1 1 d . . . . .
C47 C 0.62329(13) 0.9452(2) 0.56450(14) 0.0419(8) Uani 1 1 d . . . . .
C48 C 0.58825(13) 0.5004(2) 0.64574(15) 0.0448(9) Uani 1 1 d . . . . .
C49 C 0.67691(13) 0.4908(2) 0.68482(15) 0.0417(8) Uani 1 1 d . . . . .
C50 C 0.64746(14) 0.9942(2) 0.66136(15) 0.0438(8) Uani 1 1 d . . . . .
C51 C 0.69859(14) 0.9706(2) 0.65537(16) 0.0470(9) Uani 1 1 d . . . . .
C52 C 0.61617(15) 0.5486(2) 0.74226(14) 0.0452(9) Uani 1 1 d . . . . .
C53 C 0.56261(13) 0.9392(2) 0.62544(16) 0.0448(9) Uani 1 1 d . . . . .
C54 C 0.71062(13) 0.9369(2) 0.60586(16) 0.0463(9) Uani 1 1 d . . . . .
C55 C 0.67261(15) 0.9236(2) 0.55898(14) 0.0466(9) Uani 1 1 d . . . . .
C56 C 0.54692(13) 0.8782(2) 0.57870(16) 0.0481(9) Uani 1 1 d . . . . .
C57 C 0.55607(14) 0.9134(2) 0.67951(17) 0.0482(9) Uani 1 1 d . . . . .
C58 C 0.57738(13) 0.5350(2) 0.69672(16) 0.0461(9) Uani 1 1 d . . . . .
C59 C 0.52147(13) 0.7894(3) 0.58642(17) 0.0514(10) Uani 1 1 d . . . . .
C60 C 0.63931(17) 0.9649(2) 0.71721(16) 0.0536(10) Uani 1 1 d . . . . .
C61 C 0.66451(15) 0.5269(2) 0.73660(14) 0.0452(9) Uani 1 1 d . . . . .
C62 C 0.72464(13) 0.5339(2) 0.67572(16) 0.0487(9) Uani 1 1 d . . . . .
C63 C 0.51944(12) 0.6554(3) 0.64740(19) 0.0523(10) Uani 1 1 d . . . . .
C64 C 0.53080(13) 0.6199(2) 0.59447(17) 0.0540(10) Uani 1 1 d . . . . .
C65 C 0.73255(14) 0.5590(2) 0.62254(17) 0.0532(10) Uani 1 1 d . . . . .
C66 C 0.59407(15) 0.7978(3) 0.51210(13) 0.0499(9) Uani 1 1 d . . . . .
C67 C 0.54165(14) 0.6163(3) 0.69739(18) 0.0533(10) Uani 1 1 d . . . . .
C68 C 0.52979(14) 0.8207(3) 0.68768(19) 0.0557(10) Uani 1 1 d . . . . .
C69 C 0.51324(12) 0.7631(3) 0.64217(19) 0.0524(10) Uani 1 1 d . . . . .
C70 C 0.69444(17) 0.5470(2) 0.57603(16) 0.0542(10) Uani 1 1 d . . . . .
C71 C 0.55932(15) 0.6773(3) 0.74420(17) 0.0543(10) Uani 1 1 d . . . . .
C72 C 0.72990(15) 0.7960(3) 0.55843(17) 0.0566(10) Uani 1 1 d . . . . .
C73 C 0.55340(15) 0.7794(3) 0.73900(17) 0.0546(10) Uani 1 1 d . . . . .
C74 C 0.53292(14) 0.7029(3) 0.55675(17) 0.0543(10) Uani 1 1 d . . . . .
C75 C 0.59435(16) 0.9258(2) 0.72585(16) 0.0533(10) Uani 1 1 d . . . . .
C76 C 0.56513(15) 0.5428(2) 0.59324(17) 0.0535(10) Uani 1 1 d . . . . .
C77 C 0.68401(16) 0.8355(3) 0.52913(15) 0.0522(10) Uani 1 1 d . . . . .
C78 C 0.74679(14) 0.8565(3) 0.60488(18) 0.0550(10) Uani 1 1 d . . . . .
C79 C 0.64855(16) 0.5056(2) 0.58423(15) 0.0525(10) Uani 1 1 d . . . . .
C80 C 0.58316(15) 0.8798(2) 0.54085(14) 0.0498(9) Uani 1 1 d . . . . .
C81 C 0.72127(15) 0.9268(2) 0.70741(18) 0.0580(11) Uani 1 1 d . . . . .
C82 C 0.75919(14) 0.6523(3) 0.61439(19) 0.0584(11) Uani 1 1 d . . . . .
C83 C 0.60197(17) 0.5461(2) 0.55531(14) 0.0548(11) Uani 1 1 d . . . . .
C84 C 0.74101(14) 0.5959(2) 0.72293(17) 0.0528(10) Uani 1 1 d . . . . .
C85 C 0.73566(15) 0.6935(3) 0.56237(17) 0.0552(10) Uani 1 1 d . . . . .
C86 C 0.63675(18) 0.8033(3) 0.79039(14) 0.0570(11) Uani 1 1 d . . . . .
C87 C 0.56843(16) 0.7056(3) 0.51984(15) 0.0554(10) Uani 1 1 d . . . . .
C88 C 0.65153(17) 0.6683(3) 0.51069(14) 0.0555(10) Uani 1 1 d . . . . .
C89 C 0.59333(18) 0.8424(3) 0.76318(15) 0.0576(11) Uani 1 1 d . . . . .
C90 C 0.60442(17) 0.6377(3) 0.77251(15) 0.0544(10) Uani 1 1 d . . . . .
C91 C 0.70485(16) 0.5929(3) 0.76080(15) 0.0536(10) Uani 1 1 d . . . . .
C92 C 0.69602(18) 0.6300(3) 0.53862(16) 0.0599(11) Uani 1 1 d . . . . .
C93 C 0.64620(18) 0.7748(3) 0.50616(13) 0.0550(10) Uani 1 1 d . . . . .
C94 C 0.68465(17) 0.9235(2) 0.74526(16) 0.0568(11) Uani 1 1 d . . . . .
C95 C 0.69375(17) 0.6748(3) 0.78917(14) 0.0560(11) Uani 1 1 d . . . . .
C96 C 0.76837(13) 0.8169(3) 0.6550(2) 0.0596(11) Uani 1 1 d . . . . .
C97 C 0.76614(13) 0.6830(3) 0.71524(17) 0.0570(10) Uani 1 1 d . . . . .
C98 C 0.64215(19) 0.6978(3) 0.79496(14) 0.0580(11) Uani 1 1 d . . . . .
C99 C 0.75573(14) 0.8521(3) 0.70777(19) 0.0608(11) Uani 1 1 d . . . . .
C100 C 0.68421(18) 0.8453(3) 0.78136(15) 0.0618(11) Uani 1 1 d . . . . .
C101 C 0.71909(18) 0.7669(3) 0.78108(16) 0.0614(12) Uani 1 1 d . . . . .
C102 C 0.60421(18) 0.6269(3) 0.51930(14) 0.0589(11) Uani 1 1 d . . . . .
C103 C 0.75442(15) 0.7696(3) 0.74471(18) 0.0581(11) Uani 1 1 d . . . . .
C104 C 0.77471(13) 0.7096(3) 0.6597(2) 0.0588(10) 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
F5 C40 1.340(3) . ?
F1 C44 1.341(3) . ?
F4 C41 1.335(3) . ?
F3 C42 1.333(3) . ?
F2 C43 1.336(3) . ?
O1 C15 1.377(3) . ?
O1 C12 1.382(3) . ?
O4 C7 1.379(3) . ?
O4 C10 1.394(3) . ?
C12 C13 1.378(4) . ?
C12 C11 1.422(3) . ?
C10 C11 1.373(4) . ?
C10 C9 1.414(3) . ?
C7 C6 1.372(4) . ?
C7 C8 1.418(3) . ?
C15 C14 1.375(4) . ?
C15 C6 1.421(3) 5_676 ?
C39 C40 1.377(4) . ?
C39 C44 1.384(4) . ?
C39 C6 1.499(3) . ?
C11 C21 1.498(3) . ?
C21 C26 1.382(4) . ?
C21 C22 1.387(4) . ?
C6 C15 1.421(3) 5_676 ?
C14 C13 1.389(4) . ?
C44 C43 1.382(4) . ?
C40 C41 1.382(4) . ?
C8 C9 1.351(4) . ?
C42 C41 1.377(4) . ?
C42 C43 1.379(4) . ?
C26 C25 1.381(4) . ?
C22 C23 1.381(4) . ?
C24 C25 1.377(4) . ?
C24 C23 1.383(4) . ?
C45 C50 1.372(5) . ?
C45 C47 1.428(5) . ?
C45 C53 1.468(5) . ?
C46 C49 1.385(5) . ?
C46 C79 1.439(5) . ?
C46 C48 1.453(5) . ?
C47 C55 1.386(5) . ?
C47 C80 1.457(5) . ?
C48 C58 1.382(5) . ?
C48 C76 1.451(5) . ?
C49 C61 1.421(5) . ?
C49 C62 1.457(5) . ?
C50 C51 1.441(5) . ?
C50 C60 1.447(5) . ?
C51 C54 1.357(5) . ?
C51 C81 1.447(5) . ?
C52 C61 1.361(5) . ?
C52 C58 1.422(5) . ?
C52 C90 1.472(5) . ?
C53 C57 1.382(5) . ?
C53 C56 1.416(5) . ?
C54 C55 1.430(5) . ?
C54 C78 1.468(5) . ?
C55 C77 1.452(5) . ?
C56 C59 1.415(5) . ?
C56 C80 1.423(5) . ?
C57 C75 1.424(5) . ?
C57 C68 1.473(5) . ?
C58 C67 1.470(5) . ?
C59 C74 1.433(5) . ?
C59 C69 1.435(5) . ?
C60 C75 1.365(5) . ?
C60 C94 1.430(6) . ?
C61 C91 1.469(5) . ?
C62 C65 1.369(5) . ?
C62 C84 1.436(5) . ?
C63 C67 1.377(5) . ?
C63 C64 1.434(5) . ?
C63 C69 1.480(5) . ?
C64 C76 1.402(5) . ?
C64 C74 1.456(5) . ?
C65 C70 1.423(6) . ?
C65 C82 1.485(5) . ?
C66 C80 1.367(5) . ?
C66 C87 1.457(5) . ?
C66 C93 1.466(6) . ?
C67 C71 1.429(6) . ?
C68 C69 1.372(6) . ?
C68 C73 1.427(6) . ?
C70 C79 1.397(6) . ?
C70 C92 1.449(5) . ?
C71 C73 1.403(5) . ?
C71 C90 1.418(6) . ?
C72 C85 1.405(5) . ?
C72 C78 1.414(6) . ?
C72 C77 1.443(5) . ?
C73 C89 1.437(6) . ?
C74 C87 1.392(6) . ?
C75 C89 1.451(5) . ?
C76 C83 1.438(6) . ?
C77 C93 1.370(5) . ?
C78 C96 1.378(6) . ?
C79 C83 1.459(6) . ?
C81 C99 1.376(5) . ?
C81 C94 1.432(6) . ?
C82 C104 1.360(6) . ?
C82 C85 1.439(6) . ?
C83 C102 1.407(5) . ?
C84 C97 1.390(5) . ?
C84 C91 1.422(5) . ?
C85 C92 1.433(6) . ?
C86 C89 1.370(6) . ?
C86 C100 1.445(6) . ?
C86 C98 1.447(5) . ?
C87 C102 1.443(6) . ?
C88 C92 1.395(6) . ?
C88 C102 1.435(6) . ?
C88 C93 1.460(5) . ?
C90 C98 1.359(6) . ?
C91 C95 1.361(5) . ?
C94 C100 1.375(5) . ?
C95 C98 1.451(6) . ?
C95 C101 1.454(6) . ?
C96 C99 1.440(6) . ?
C96 C104 1.473(5) . ?
C97 C103 1.433(6) . ?
C97 C104 1.435(6) . ?
C99 C103 1.437(5) . ?
C100 C101 1.423(6) . ?
C101 C103 1.378(6) . ?

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
C15 O1 C12 106.24(18) . . ?
C7 O4 C10 106.74(18) . . ?
O1 C12 C13 109.4(2) . . ?
O1 C12 C11 122.4(2) . . ?
C13 C12 C11 128.1(2) . . ?
C11 C10 O4 123.8(2) . . ?
C11 C10 C9 127.8(2) . . ?
O4 C10 C9 108.3(2) . . ?
C6 C7 O4 123.7(2) . . ?
C6 C7 C8 127.4(2) . . ?
O4 C7 C8 108.9(2) . . ?
O1 C15 C14 109.7(2) . . ?
O1 C15 C6 122.0(2) . 5_676 ?
C14 C15 C6 128.3(2) . 5_676 ?
C40 C39 C44 116.7(2) . . ?
C40 C39 C6 121.9(2) . . ?
C44 C39 C6 121.4(2) . . ?
C10 C11 C12 130.0(2) . . ?
C10 C11 C21 116.2(2) . . ?
C12 C11 C21 113.8(2) . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 C11 120.4(2) . . ?
C22 C21 C11 120.6(2) . . ?
C7 C6 C15 131.1(2) . 5_676 ?
C7 C6 C39 115.4(2) . . ?
C15 C6 C39 113.4(2) 5_676 . ?
C15 C14 C13 107.3(2) . . ?
F1 C44 C43 117.8(2) . . ?
F1 C44 C39 119.9(2) . . ?
C43 C44 C39 122.3(3) . . ?
F5 C40 C39 120.5(2) . . ?
F5 C40 C41 117.0(2) . . ?
C39 C40 C41 122.5(2) . . ?
C9 C8 C7 107.8(2) . . ?
C8 C9 C10 108.3(2) . . ?
F3 C42 C41 119.8(3) . . ?
F3 C42 C43 120.2(2) . . ?
C41 C42 C43 120.0(2) . . ?
C12 C13 C14 107.3(2) . . ?
F4 C41 C42 119.8(2) . . ?
F4 C41 C40 121.0(2) . . ?
C42 C41 C40 119.3(3) . . ?
F2 C43 C44 120.6(3) . . ?
F2 C43 C42 120.1(2) . . ?
C44 C43 C42 119.2(2) . . ?
C21 C26 C25 120.8(3) . . ?
C23 C22 C21 120.4(3) . . ?
C25 C24 C23 120.1(3) . . ?
C22 C23 C24 119.9(3) . . ?
C24 C25 C26 119.7(3) . . ?
C50 C45 C47 120.2(3) . . ?
C50 C45 C53 119.3(3) . . ?
C47 C45 C53 107.9(3) . . ?
C49 C46 C79 120.1(3) . . ?
C49 C46 C48 119.4(3) . . ?
C79 C46 C48 108.2(3) . . ?
C55 C47 C45 120.0(3) . . ?
C55 C47 C80 120.3(3) . . ?
C45 C47 C80 107.9(3) . . ?
C58 C48 C76 121.3(3) . . ?
C58 C48 C46 118.9(3) . . ?
C76 C48 C46 107.7(3) . . ?
C46 C49 C61 120.3(3) . . ?
C46 C49 C62 119.6(3) . . ?
C61 C49 C62 108.0(3) . . ?
C45 C50 C51 119.4(3) . . ?
C45 C50 C60 121.0(3) . . ?
C51 C50 C60 107.4(3) . . ?
C54 C51 C50 120.6(3) . . ?
C54 C51 C81 119.8(3) . . ?
C50 C51 C81 107.7(3) . . ?
C61 C52 C58 120.6(3) . . ?
C61 C52 C90 120.1(4) . . ?
C58 C52 C90 107.7(3) . . ?
C57 C53 C56 122.5(3) . . ?
C57 C53 C45 117.9(3) . . ?
C56 C53 C45 107.0(3) . . ?
C51 C54 C55 120.3(3) . . ?
C51 C54 C78 120.3(3) . . ?
C55 C54 C78 107.5(3) . . ?
C47 C55 C54 119.5(3) . . ?
C47 C55 C77 119.5(3) . . ?
C54 C55 C77 108.5(3) . . ?
C59 C56 C80 119.0(3) . . ?
C59 C56 C53 119.7(4) . . ?
C80 C56 C53 110.0(3) . . ?
C53 C57 C75 122.4(3) . . ?
C53 C57 C68 117.9(4) . . ?
C75 C57 C68 108.0(3) . . ?
C48 C58 C52 120.5(3) . . ?
C48 C58 C67 119.0(3) . . ?
C52 C58 C67 108.0(3) . . ?
C56 C59 C74 119.8(4) . . ?
C56 C59 C69 118.3(4) . . ?
C74 C59 C69 109.4(3) . . ?
C75 C60 C94 119.6(4) . . ?
C75 C60 C50 119.9(4) . . ?
C94 C60 C50 108.7(4) . . ?
C52 C61 C49 120.3(3) . . ?
C52 C61 C91 119.7(3) . . ?
C49 C61 C91 108.1(3) . . ?
C65 C62 C84 121.5(3) . . ?
C65 C62 C49 119.5(3) . . ?
C84 C62 C49 107.5(3) . . ?
C67 C63 C64 121.8(3) . . ?
C67 C63 C69 119.2(4) . . ?
C64 C63 C69 107.1(3) . . ?
C76 C64 C63 119.5(3) . . ?
C76 C64 C74 119.1(4) . . ?
C63 C64 C74 108.9(3) . . ?
C62 C65 C70 121.3(4) . . ?
C62 C65 C82 118.5(4) . . ?
C70 C65 C82 107.8(3) . . ?
C80 C66 C87 120.1(4) . . ?
C80 C66 C93 119.9(3) . . ?
C87 C66 C93 107.9(3) . . ?
C63 C67 C71 121.6(3) . . ?
C63 C67 C58 119.4(4) . . ?
C71 C67 C58 107.3(3) . . ?
C69 C68 C73 121.7(3) . . ?
C69 C68 C57 119.6(4) . . ?
C73 C68 C57 106.7(4) . . ?
C68 C69 C59 122.0(3) . . ?
C68 C69 C63 118.5(4) . . ?
C59 C69 C63 107.2(3) . . ?
C79 C70 C65 119.6(3) . . ?
C79 C70 C92 120.2(4) . . ?
C65 C70 C92 108.6(4) . . ?
C73 C71 C90 120.0(4) . . ?
C73 C71 C67 118.9(4) . . ?
C90 C71 C67 109.3(3) . . ?
C85 C72 C78 120.3(4) . . ?
C85 C72 C77 118.9(4) . . ?
C78 C72 C77 109.4(3) . . ?
C71 C73 C68 120.0(4) . . ?
C71 C73 C89 119.1(4) . . ?
C68 C73 C89 109.7(3) . . ?
C87 C74 C59 120.6(3) . . ?
C87 C74 C64 120.5(4) . . ?
C59 C74 C64 107.4(4) . . ?
C60 C75 C57 119.5(3) . . ?
C60 C75 C89 119.4(4) . . ?
C57 C75 C89 108.7(4) . . ?
C64 C76 C83 120.3(3) . . ?
C64 C76 C48 119.1(4) . . ?
C83 C76 C48 108.2(3) . . ?
C93 C77 C72 121.0(3) . . ?
C93 C77 C55 120.2(4) . . ?
C72 C77 C55 106.9(4) . . ?
C96 C78 C72 121.1(4) . . ?
C96 C78 C54 118.7(4) . . ?
C72 C78 C54 107.7(3) . . ?
C70 C79 C46 119.8(4) . . ?
C70 C79 C83 120.1(3) . . ?
C46 C79 C83 107.9(3) . . ?
C66 C80 C56 121.7(3) . . ?
C66 C80 C47 119.9(4) . . ?
C56 C80 C47 107.3(3) . . ?
C99 C81 C51 121.1(4) . . ?
C99 C81 C94 119.7(4) . . ?
C51 C81 C94 108.4(4) . . ?
C104 C82 C85 121.7(4) . . ?
C104 C82 C65 119.1(4) . . ?
C85 C82 C65 106.5(4) . . ?
C102 C83 C76 120.4(4) . . ?
C102 C83 C79 118.9(4) . . ?
C76 C83 C79 108.0(3) . . ?
C97 C84 C91 119.8(4) . . ?
C97 C84 C62 119.9(4) . . ?
C91 C84 C62 109.1(3) . . ?
C72 C85 C92 120.2(4) . . ?
C72 C85 C82 118.5(4) . . ?
C92 C85 C82 109.2(3) . . ?
C89 C86 C100 119.4(4) . . ?
C89 C86 C98 119.6(4) . . ?
C100 C86 C98 108.8(4) . . ?
C74 C87 C102 120.3(3) . . ?
C74 C87 C66 118.9(4) . . ?
C102 C87 C66 108.0(4) . . ?
C92 C88 C102 120.4(4) . . ?
C92 C88 C93 118.5(4) . . ?
C102 C88 C93 108.7(4) . . ?
C86 C89 C73 120.4(3) . . ?
C86 C89 C75 121.0(4) . . ?
C73 C89 C75 107.0(4) . . ?
C98 C90 C71 120.6(4) . . ?
C98 C90 C52 119.6(4) . . ?
C71 C90 C52 107.7(4) . . ?
C95 C91 C84 121.0(4) . . ?
C95 C91 C61 119.9(4) . . ?
C84 C91 C61 107.3(3) . . ?
C88 C92 C85 120.9(4) . . ?
C88 C92 C70 119.7(4) . . ?
C85 C92 C70 107.8(4) . . ?
C77 C93 C88 120.6(4) . . ?
C77 C93 C66 120.2(3) . . ?
C88 C93 C66 106.9(4) . . ?
C100 C94 C60 121.6(4) . . ?
C100 C94 C81 119.4(4) . . ?
C60 C94 C81 107.8(3) . . ?
C91 C95 C98 120.2(4) . . ?
C91 C95 C101 120.0(4) . . ?
C98 C95 C101 107.5(3) . . ?
C78 C96 C99 121.3(4) . . ?
C78 C96 C104 119.1(4) . . ?
C99 C96 C104 107.6(3) . . ?
C84 C97 C103 119.5(4) . . ?
C84 C97 C104 118.9(4) . . ?
C103 C97 C104 109.1(3) . . ?
C90 C98 C86 120.3(4) . . ?
C90 C98 C95 120.5(3) . . ?
C86 C98 C95 107.2(4) . . ?
C81 C99 C96 118.7(4) . . ?
C81 C99 C103 120.6(4) . . ?
C96 C99 C103 108.2(4) . . ?
C94 C100 C101 121.0(4) . . ?
C94 C100 C86 119.0(4) . . ?
C101 C100 C86 107.6(4) . . ?
C103 C101 C100 119.8(4) . . ?
C103 C101 C95 119.0(4) . . ?
C100 C101 C95 108.9(4) . . ?
C83 C102 C88 120.6(4) . . ?
C83 C102 C87 119.4(4) . . ?
C88 C102 C87 108.5(3) . . ?
C101 C103 C97 120.7(4) . . ?
C101 C103 C99 119.4(4) . . ?
C97 C103 C99 108.2(4) . . ?
C82 C104 C97 122.1(4) . . ?
C82 C104 C96 119.2(4) . . ?
C97 C104 C96 106.9(4) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_4.3.C60
_database_code_depnum_ccdc_archive 'CCDC 1043387'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C61), 4(C44 H18 F10 O4), 2(C3 H3), 3(C3 H6 O)'
_chemical_formula_sum            'C78.25 H24 F10 O4.75'
_chemical_formula_weight         1229.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.928(2)
_cell_length_b                   19.014(2)
_cell_length_c                   20.624(3)
_cell_angle_alpha                101.456(7)
_cell_angle_beta                 110.099(7)
_cell_angle_gamma                108.543(7)
_cell_volume                     5218.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9024
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      69.83

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             2486
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'Multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89924
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18724
_reflns_number_gt                13438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18724
_refine_ls_number_parameters     1722
_refine_ls_number_restraints     391
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.3566
_refine_ls_wR_factor_gt          0.3163
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.372
_refine_ls_shift/su_max          0.869
_refine_ls_shift/su_mean         0.020

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2632(3) 0.4711(2) 0.4855(2) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.3399(3) 0.4621(2) 0.4677(2) 0.0279(9) Uani 1 1 d . . . . .
H2 H 0.3564 0.4181 0.4660 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3840(3) 0.5264(2) 0.4539(2) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.4371 0.5361 0.4407 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3364(3) 0.5782(2) 0.4626(2) 0.0252(8) Uani 1 1 d . . . . .
C5 C 0.3550(3) 0.6492(2) 0.4531(2) 0.0255(8) Uani 1 1 d . . . . .
C6 C 0.3115(3) 0.7030(2) 0.4683(2) 0.0279(9) Uani 1 1 d . . . . .
C7 C 0.3093(4) 0.7630(3) 0.4425(3) 0.0404(11) Uani 1 1 d . . . . .
H7 H 0.3301 0.7749 0.4064 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2704(4) 0.8041(3) 0.4793(3) 0.0390(11) Uani 1 1 d . . . . .
H8 H 0.2587 0.8486 0.4723 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2522(3) 0.7675(2) 0.5277(2) 0.0272(9) Uani 1 1 d . . . . .
C10 C 0.2217(3) 0.7911(2) 0.5838(2) 0.0262(9) Uani 1 1 d . . . . .
C11 C 0.1863(3) 0.7487(2) 0.6216(2) 0.0248(8) Uani 1 1 d . . . . .
C12 C 0.1642(3) 0.7752(2) 0.6814(2) 0.0300(9) Uani 1 1 d . . . . .
H12 H 0.1761 0.8281 0.7049 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1234(3) 0.7115(2) 0.6982(2) 0.0284(9) Uani 1 1 d . . . . .
H13 H 0.1015 0.7117 0.7357 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1189(3) 0.6439(2) 0.6496(2) 0.0238(8) Uani 1 1 d . . . . .
C15 C 0.0733(3) 0.5663(2) 0.6397(2) 0.0237(8) Uani 1 1 d . . . . .
C16 C 0.0714(3) 0.5000(2) 0.5884(2) 0.0239(8) Uani 1 1 d . . . . .
C17 C 0.0041(3) 0.4239(2) 0.5569(2) 0.0260(8) Uani 1 1 d . . . . .
H17 H -0.0558 0.4026 0.5609 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0401(3) 0.3823(2) 0.5169(2) 0.0280(9) Uani 1 1 d . . . . .
H18 H 0.0094 0.3275 0.4888 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1281(3) 0.4364(2) 0.5266(2) 0.0236(8) Uani 1 1 d . . . . .
C20 C 0.1990(3) 0.4214(2) 0.5025(2) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.4303(3) 0.6782(2) 0.4255(2) 0.0299(9) Uani 1 1 d . . . . .
C22 C 0.4182(4) 0.6372(3) 0.3568(2) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.3614 0.5891 0.3267 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4877(4) 0.6653(3) 0.3313(3) 0.0406(11) Uani 1 1 d . . . . .
H23 H 0.4786 0.6361 0.2844 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5698(4) 0.7354(3) 0.3736(3) 0.0443(12) Uani 1 1 d . . . . .
H24 H 0.6169 0.7553 0.3558 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5834(4) 0.7769(3) 0.4430(3) 0.0501(13) Uani 1 1 d . . . . .
H25 H 0.6403 0.8250 0.4728 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5144(4) 0.7484(3) 0.4684(3) 0.0392(11) Uani 1 1 d . . . . .
H26 H 0.5245 0.7770 0.5158 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2321(3) 0.8739(2) 0.6006(2) 0.0282(9) Uani 1 1 d . . . . .
C28 C 0.1515(3) 0.8920(3) 0.5825(2) 0.0339(10) Uani 1 1 d . . . . .
C29 C 0.1602(4) 0.9685(3) 0.5952(3) 0.0411(11) Uani 1 1 d . . . . .
C30 C 0.2521(4) 1.0294(3) 0.6265(3) 0.0469(13) Uani 1 1 d . . . . .
C31 C 0.3338(4) 1.0141(3) 0.6465(3) 0.0431(12) Uani 1 1 d . . . . .
C32 C 0.3231(4) 0.9371(3) 0.6333(3) 0.0373(10) Uani 1 1 d . . . . .
C33 C 0.0111(3) 0.5429(2) 0.6783(2) 0.0250(8) Uani 1 1 d . . . . .
C34 C 0.0195(3) 0.4904(3) 0.7160(2) 0.0318(9) Uani 1 1 d . . . . .
H34 H 0.0693 0.4718 0.7202 0.038 Uiso 1 1 calc R U . . .
C35 C -0.0428(4) 0.4648(3) 0.7475(3) 0.0395(11) Uani 1 1 d . . . . .
H35 H -0.0358 0.4289 0.7728 0.047 Uiso 1 1 calc R U . . .
C36 C -0.1161(4) 0.4917(3) 0.7421(3) 0.0403(11) Uani 1 1 d . . . . .
H36 H -0.1592 0.4744 0.7636 0.048 Uiso 1 1 calc R U . . .
C37 C -0.1250(3) 0.5434(3) 0.7053(3) 0.0382(11) Uani 1 1 d . . . . .
H37 H -0.1746 0.5621 0.7017 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0629(3) 0.5691(3) 0.6731(2) 0.0299(9) Uani 1 1 d . . . . .
H38 H -0.0707 0.6046 0.6474 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1939(3) 0.3408(2) 0.4947(2) 0.0246(8) Uani 1 1 d . . . . .
C40 C 0.2066(3) 0.3150(3) 0.5551(2) 0.0285(9) Uani 1 1 d . . . . .
C41 C 0.1905(3) 0.2380(3) 0.5485(2) 0.0330(10) Uani 1 1 d . . . . .
C42 C 0.1629(4) 0.1840(3) 0.4821(3) 0.0371(11) Uani 1 1 d . . . . .
C43 C 0.1534(4) 0.2072(3) 0.4217(3) 0.0370(10) Uani 1 1 d . . . . .
C44 C 0.1675(3) 0.2849(2) 0.4286(2) 0.0286(9) Uani 1 1 d . . . . .
C45 C 0.2667(3) 0.3933(2) 0.8634(2) 0.0260(9) Uani 1 1 d . . . . .
C46 C 0.3373(3) 0.3674(2) 0.8550(2) 0.0259(8) Uani 1 1 d . . . . .
C47 C 0.3220(3) 0.3039(3) 0.7983(2) 0.0317(9) Uani 1 1 d . . . . .
H47 H 0.2608 0.2692 0.7574 0.038 Uiso 1 1 calc R U . . .
C48 C 0.4118(3) 0.3003(3) 0.8120(2) 0.0330(10) Uani 1 1 d . . . . .
H48 H 0.4236 0.2632 0.7823 0.040 Uiso 1 1 calc R U . . .
C49 C 0.4813(3) 0.3618(2) 0.8777(2) 0.0262(9) Uani 1 1 d . . . . .
C50 C 0.5821(3) 0.3805(2) 0.9147(2) 0.0298(9) Uani 1 1 d . . . . .
C51 C 0.6536(3) 0.4392(3) 0.9808(2) 0.0276(9) Uani 1 1 d . . . . .
C52 C 0.7522(3) 0.4528(3) 1.0172(2) 0.0335(10) Uani 1 1 d . . . . .
H52 H 0.7839 0.4233 1.0011 0.040 Uiso 1 1 calc R U . . .
C53 C 0.7947(3) 0.5166(3) 1.0807(2) 0.0337(10) Uani 1 1 d . . . . .
H53 H 0.8612 0.5391 1.1168 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7219(3) 0.5429(2) 1.0830(2) 0.0262(9) Uani 1 1 d . . . . .
C55 C 0.1642(3) 0.3466(2) 0.8043(2) 0.0267(9) Uani 1 1 d . . . . .
C56 C 0.0900(3) 0.3032(3) 0.8200(3) 0.0379(10) Uani 1 1 d . . . . .
H56 H 0.1046 0.3003 0.8679 0.045 Uiso 1 1 calc R U . . .
C57 C -0.0061(4) 0.2639(3) 0.7646(3) 0.0512(14) Uani 1 1 d . . . . .
H57 H -0.0575 0.2356 0.7755 0.061 Uiso 1 1 calc R U . . .
C58 C -0.0280(4) 0.2652(3) 0.6943(3) 0.0537(15) Uani 1 1 d . . . . .
H58 H -0.0939 0.2378 0.6570 0.064 Uiso 1 1 calc R U . . .
C59 C 0.0450(4) 0.3061(3) 0.6785(3) 0.0484(13) Uani 1 1 d . . . . .
H59 H 0.0305 0.3062 0.6298 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1402(4) 0.3473(3) 0.7330(2) 0.0350(10) Uani 1 1 d . . . . .
H60 H 0.1904 0.3767 0.7217 0.042 Uiso 1 1 calc R U . . .
C61 C 0.6171(3) 0.3271(3) 0.8781(2) 0.0318(9) Uani 1 1 d . . . . .
C62 C 0.5956(4) 0.2522(3) 0.8801(2) 0.0347(10) Uani 1 1 d . . . . .
C63 C 0.6265(4) 0.2013(3) 0.8464(3) 0.0420(11) Uani 1 1 d . . . . .
C64 C 0.6823(4) 0.2272(3) 0.8114(3) 0.0451(12) Uani 1 1 d . . . . .
C65 C 0.7058(4) 0.3018(3) 0.8085(3) 0.0425(12) Uani 1 1 d . . . . .
C66 C 0.6736(4) 0.3510(3) 0.8414(2) 0.0363(10) Uani 1 1 d . . . . .
C67 C 0.0596(3) 0.9256(2) 1.1221(2) 0.0289(9) Uani 1 1 d . . . . .
C68 C 0.1032(4) 0.8758(3) 1.1382(3) 0.0453(13) Uani 1 1 d . . . . .
H68 H 0.1170 0.8622 1.1815 0.054 Uiso 1 1 calc R U . . .
C69 C 0.1238(4) 0.8486(3) 1.0802(3) 0.0433(12) Uani 1 1 d . . . . .
H69 H 0.1541 0.8132 1.0767 0.052 Uiso 1 1 calc R U . . .
C70 C 0.0923(3) 0.8824(2) 1.0292(2) 0.0278(9) Uani 1 1 d . . . . .
C71 C 0.0984(3) 0.8728(2) 0.9610(2) 0.0259(8) Uani 1 1 d . . . . .
C72 C 0.0730(3) 0.9068(2) 0.9096(2) 0.0273(9) Uani 1 1 d . . . . .
C73 C 0.0827(3) 0.8941(3) 0.8423(2) 0.0321(9) Uani 1 1 d . . . . .
H73 H 0.1091 0.8600 0.8253 0.038 Uiso 1 1 calc R U . . .
C74 C 0.0484(3) 0.9384(3) 0.8074(2) 0.0295(9) Uani 1 1 d . . . . .
H74 H 0.0455 0.9408 0.7612 0.035 Uiso 1 1 calc R U . . .
C75 C 0.0170(3) 0.9810(2) 0.8515(2) 0.0249(8) Uani 1 1 d . . . . .
C76 C -0.0250(3) 1.0319(2) 0.8362(2) 0.0271(9) Uani 1 1 d . . . . .
C77 C 0.1384(3) 0.8141(3) 0.9430(2) 0.0300(9) Uani 1 1 d . . . . .
C78 C 0.0758(4) 0.7362(3) 0.8983(3) 0.0443(12) Uani 1 1 d . . . . .
H78 H 0.0065 0.7198 0.8780 0.053 Uiso 1 1 calc R U . . .
C79 C 0.1140(5) 0.6820(3) 0.8831(3) 0.0533(14) Uani 1 1 d . . . . .
H79 H 0.0708 0.6288 0.8524 0.064 Uiso 1 1 calc R U . . .
C80 C 0.2126(5) 0.7051(4) 0.9120(3) 0.0522(15) Uani 1 1 d . . . . .
H80 H 0.2380 0.6676 0.9016 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2767(5) 0.7820(4) 0.9560(3) 0.0606(17) Uani 1 1 d . . . . .
H81 H 0.3458 0.7979 0.9749 0.073 Uiso 1 1 calc R U . . .
C82 C 0.2391(4) 0.8365(4) 0.9725(3) 0.0484(13) Uani 1 1 d . . . . .
H82 H 0.2829 0.8893 1.0041 0.058 Uiso 1 1 calc R U . . .
C83 C -0.0326(3) 1.0476(2) 0.7666(2) 0.0278(9) Uani 1 1 d . . . . .
C84 C -0.1221(4) 1.0192(3) 0.7051(2) 0.0362(10) Uani 1 1 d . . . . .
C85 C -0.1284(4) 1.0329(3) 0.6407(2) 0.0410(11) Uani 1 1 d . . . . .
C86 C -0.0463(4) 1.0756(3) 0.6357(2) 0.0401(12) Uani 1 1 d . . . . .
C87 C 0.0446(4) 1.1043(3) 0.6949(3) 0.0413(12) Uani 1 1 d . . . . .
C88 C 0.0492(3) 1.0915(2) 0.7596(2) 0.0322(10) Uani 1 1 d . . . . .
C89 C 0.3292(6) 0.0924(4) 0.8109(4) 0.085(2) Uani 1 1 d . . . . .
H89A H 0.3910 0.1094 0.8061 0.127 Uiso 1 1 calc R U . . .
H89B H 0.3401 0.1245 0.8590 0.127 Uiso 1 1 calc R U . . .
H89C H 0.2794 0.0992 0.7719 0.127 Uiso 1 1 calc R U . . .
C90 C 0.2939(6) 0.0068(4) 0.8043(4) 0.0704(19) Uani 1 1 d . . . . .
C91 C 0.3585(10) -0.0165(8) 0.8531(7) 0.134(4) Uani 1 1 d . . . . .
H91A H 0.3713 -0.0562 0.8247 0.202 Uiso 1 1 calc R U . . .
H91B H 0.3279 -0.0390 0.8825 0.202 Uiso 1 1 calc R U . . .
H91C H 0.4206 0.0297 0.8859 0.202 Uiso 1 1 calc R U . . .
C100 C 0.4012(7) 0.5785(6) 0.6621(5) 0.102(3) Uani 1 1 d . U . . .
C101 C 0.7870(11) 0.9068(8) 0.8922(9) 0.137(4) Uani 1 1 d . U . . .
C102 C 0.3699(7) 0.5569(6) 0.7135(5) 0.092(3) Uani 1 1 d . U . . .
C103 C 0.8545(5) 0.8007(6) 0.9001(5) 0.088(2) Uani 1 1 d . U . . .
C104 C 0.7963(7) 0.8541(6) 0.9952(4) 0.102(3) Uani 1 1 d . U . . .
C105 C 0.8200(8) 0.8842(7) 0.9462(6) 0.101(3) Uani 1 1 d . U . . .
C106 C 0.7102(8) 0.7409(6) 1.0143(4) 0.096(3) Uani 1 1 d . U . . .
C107 C 0.6307(9) 0.8176(7) 0.7046(6) 0.114(4) Uani 1 1 d . U . . .
C108 C 0.5704(8) 0.6167(6) 0.9492(5) 0.100(3) Uani 1 1 d . U . . .
C109 C 0.4001(6) 0.6463(7) 0.6525(4) 0.100(3) Uani 1 1 d . U . . .
C110 C 0.7955(7) 0.7896(6) 1.0030(4) 0.101(3) Uani 1 1 d . U . . .
C111 C 0.7657(8) 0.8830(6) 0.8183(6) 0.126(4) Uani 1 1 d . U . . .
C112 C 0.5049(9) 0.7700(7) 0.6718(5) 0.119(4) Uani 1 1 d . U . . .
C113 C 0.8331(6) 0.7512(6) 0.9481(6) 0.107(3) Uani 1 1 d . U . . .
C114 C 0.6891(9) 0.6651(7) 0.9807(5) 0.116(4) Uani 1 1 d . U . . .
C115 C 0.7851(7) 0.8121(7) 0.7809(6) 0.112(3) Uani 1 1 d . U . . .
C116 C 0.3639(6) 0.6893(5) 0.7041(6) 0.100(3) Uani 1 1 d . U . . .
C117 C 0.4371(9) 0.5514(7) 0.8395(7) 0.122(4) Uani 1 1 d . U . . .
C118 C 0.3401(6) 0.6458(9) 0.7545(7) 0.110(3) Uani 1 1 d . U . . .
C119 C 0.7593(11) 0.6308(9) 0.8417(8) 0.156(5) Uani 1 1 d . U . . .
C120 C 0.5212(9) 0.6658(8) 0.9589(6) 0.107(3) Uani 1 1 d . U . . .
C121 C 0.6496(9) 0.5607(6) 0.7699(7) 0.118(4) Uani 1 1 d . U . . .
C122 C 0.6437(10) 0.7671(8) 1.0147(5) 0.110(3) Uani 1 1 d . U . . .
C123 C 0.4848(9) 0.6948(7) 0.6410(4) 0.105(3) Uani 1 1 d . U . . .
C124 C 0.4043(8) 0.6076(9) 0.8601(8) 0.123(4) Uani 1 1 d . U . . .
C125 C 0.5770(11) 0.8866(6) 0.7881(7) 0.130(4) Uani 1 1 d . U . . .
C126 C 0.7956(8) 0.6929(9) 0.8095(8) 0.141(4) Uani 1 1 d . U . . .
C127 C 0.5583(17) 0.5247(9) 0.7955(12) 0.191(6) Uani 1 1 d . U . . .
C128 C 0.7063(15) 0.9276(9) 0.8727(11) 0.165(6) Uani 1 1 d . U . . .
C129 C 0.7158(10) 0.6637(9) 0.7253(7) 0.125(4) Uani 1 1 d . U . . .
C130 C 0.4718(18) 0.8419(13) 0.8178(13) 0.189(7) Uani 1 1 d . U . . .
C131 C 0.4751(11) 0.7721(9) 0.9289(8) 0.132(4) Uani 1 1 d . U . . .
C132 C 0.5557(10) 0.6716(8) 0.6420(4) 0.113(3) Uani 1 1 d . U . . .
C133 C 0.6870(10) 0.7714(8) 0.7017(6) 0.126(4) Uani 1 1 d . U . . .
C134 C 0.6599(11) 0.8783(7) 0.7647(8) 0.139(4) Uani 1 1 d . U . . .
C135 C 0.5321(10) 0.5608(7) 0.8905(7) 0.129(4) Uani 1 1 d . U . . .
C136 C 0.4131(10) 0.7869(11) 0.8123(9) 0.133(4) Uani 1 1 d . U . . .
C137 C 0.7065(11) 0.8805(7) 0.9917(6) 0.143(4) Uani 1 1 d . U . . .
C138 C 0.4794(10) 0.5162(5) 0.7357(8) 0.129(4) Uani 1 1 d . U . . .
C139 C 0.3941(9) 0.7372(10) 0.8464(9) 0.130(4) Uani 1 1 d . U . . .
C140 C 0.4851(10) 0.5530(7) 0.6703(6) 0.136(4) Uani 1 1 d . U . . .
C141 C 0.4764(10) 0.8128(9) 0.7252(8) 0.137(4) Uani 1 1 d . U . . .
C142 C 0.6445(10) 0.5942(9) 0.7101(7) 0.132(4) Uani 1 1 d . U . . .
C143 C 0.8264(8) 0.7729(9) 0.8242(8) 0.127(4) Uani 1 1 d . U . . .
C144 C 0.7166(10) 0.6186(9) 0.9231(8) 0.130(4) Uani 1 1 d . U . . .
C145 C 0.5493(11) 0.8400(9) 0.9516(8) 0.141(5) Uani 1 1 d . U . . .
C146 C 0.5553(12) 0.5966(10) 0.6593(7) 0.148(5) Uani 1 1 d . U . . .
C147 C 0.4153(12) 0.5285(8) 0.7691(9) 0.146(4) Uani 1 1 d . U . . .
C148 C 0.6363(13) 0.8347(11) 1.0002(7) 0.144(5) Uani 1 1 d . U . . .
C149 C 0.7225(11) 0.9221(5) 0.9317(8) 0.127(4) Uani 1 1 d . U . . .
C150 C 0.4041(13) 0.7601(11) 0.7240(10) 0.169(6) Uani 1 1 d . U . . .
C151 C 0.3680(10) 0.6601(11) 0.8299(10) 0.147(5) Uani 1 1 d . U . . .
C152 C 0.5443(14) 0.7361(12) 0.9792(9) 0.158(5) Uani 1 1 d . U . . .
C153 C 0.6192(11) 0.5556(6) 0.8690(7) 0.131(4) Uani 1 1 d . U . . .
C154 C 0.5441(10) 0.8797(7) 0.8906(8) 0.127(4) Uani 1 1 d . U . . .
C155 C 0.7831(15) 0.6798(13) 0.9392(10) 0.189(6) Uani 1 1 d . U . . .
C156 C 0.6555(14) 0.7040(12) 0.6781(8) 0.159(5) Uani 1 1 d . U . . .
C157 C 0.4382(14) 0.6703(13) 0.9097(11) 0.176(6) Uani 1 1 d . U . . .
C158 C 0.8426(8) 0.8621(9) 0.9116(9) 0.120(4) Uani 1 1 d . U . . .
C159 C 0.3496(10) 0.5873(11) 0.7472(9) 0.137(5) Uani 1 1 d . U . . .
C160 C 0.6166(19) 0.9150(12) 0.8710(13) 0.191(7) Uani 1 1 d . U . . .
C7T C 0.019(3) 0.3931(19) -0.0104(16) 0.07(2) Uani 0.25 1 d . . P A -1
H7T1 H -0.0349 0.3516 -0.0557 0.105 Uiso 0.25 1 calc R U P A -1
H7T2 H 0.0197 0.3769 0.0319 0.105 Uiso 0.25 1 calc R U P A -1
H7T3 H 0.0819 0.4018 -0.0128 0.105 Uiso 0.25 1 calc R U P A -1
C1T C 0.0053(9) 0.4683(6) -0.0021(6) 0.074(4) Uani 0.5 1 d G . P A -1
C2T C -0.0450(7) 0.4833(6) -0.0638(4) 0.047(8) Uani 0.5 1 d G . P A -1
H2T H -0.0738 0.4447 -0.1114 0.057 Uiso 0.5 1 calc R U P A -1
C3T C -0.0531(8) 0.5549(7) -0.0559(6) 0.063(3) Uani 0.5 1 d G . P A -1
H3T H -0.0875 0.5652 -0.0980 0.076 Uiso 0.5 1 calc R U P A -1
C4T C -0.0110(10) 0.6114(5) 0.0137(7) 0.058(13) Uani 0.5 1 d G . P A -1
H4T H -0.0165 0.6603 0.0192 0.070 Uiso 0.5 1 calc R U P A -1
C5T C 0.0394(8) 0.5963(7) 0.0754(5) 0.103(7) Uani 0.5 1 d G . P A -1
H5T H 0.0682 0.6349 0.1230 0.123 Uiso 0.5 1 calc R U P A -1
C6T C 0.0475(8) 0.5248(9) 0.0675(5) 0.051(13) Uani 0.25 1 d G . P A -1
H6T H 0.0819 0.5145 0.1096 0.061 Uiso 0.25 1 calc R U P A -1
F1 F 0.0606(2) 0.83407(16) 0.54980(17) 0.0474(7) Uani 1 1 d . . . . .
F2 F 0.0800(2) 0.98323(19) 0.57701(19) 0.0582(9) Uani 1 1 d . . . . .
F3 F 0.2619(3) 1.10383(17) 0.6401(2) 0.0636(9) Uani 1 1 d . . . . .
F4 F 0.4230(2) 1.07473(18) 0.6808(2) 0.0693(10) Uani 1 1 d . . . . .
F5 F 0.4049(2) 0.92439(16) 0.65394(19) 0.0502(8) Uani 1 1 d . . . . .
F6 F 0.2364(2) 0.36643(15) 0.62104(13) 0.0387(6) Uani 1 1 d . . . . .
F7 F 0.2021(2) 0.21653(17) 0.60850(16) 0.0485(7) Uani 1 1 d . . . . .
F8 F 0.1496(3) 0.10972(16) 0.47638(19) 0.0574(9) Uani 1 1 d . . . . .
F9 F 0.1277(3) 0.15534(17) 0.35730(16) 0.0551(8) Uani 1 1 d . . . . .
F10 F 0.1515(2) 0.30345(15) 0.36721(13) 0.0403(7) Uani 1 1 d . . . . .
F11 F 0.5427(2) 0.22565(17) 0.91557(16) 0.0458(7) Uani 1 1 d . . . . .
F12 F 0.6034(3) 0.12847(18) 0.8500(2) 0.0623(9) Uani 1 1 d . . . . .
F13 F 0.7143(3) 0.1792(2) 0.77937(19) 0.0659(10) Uani 1 1 d . . . . .
F14 F 0.7593(3) 0.3258(2) 0.77169(18) 0.0594(9) Uani 1 1 d . . . . .
F15 F 0.6985(2) 0.42342(17) 0.83723(16) 0.0466(7) Uani 1 1 d . . . . .
F16 F -0.2050(2) 0.9763(2) 0.70764(17) 0.0577(9) Uani 1 1 d . . . . .
F17 F -0.2165(3) 1.0047(2) 0.58267(16) 0.0660(10) Uani 1 1 d . . . . .
F18 F -0.0521(3) 1.0893(2) 0.57348(16) 0.0631(10) Uani 1 1 d . . . . .
F19 F 0.1251(3) 1.14529(19) 0.69018(17) 0.0652(10) Uani 1 1 d . . . . .
F20 F 0.1375(2) 1.12178(18) 0.81636(14) 0.0509(8) Uani 1 1 d . . . . .
O1S O 0.5910(10) 0.0292(8) 0.6200(8) 0.107(4) Uani 0.5 1 d D U P B -1
C1S C 0.4848(10) 0.0541(7) 0.5247(9) 0.060(3) Uani 0.5 1 d . U P B -1
H1S1 H 0.4149 0.0175 0.5015 0.090 Uiso 0.5 1 calc R U P B -1
H1S2 H 0.5024 0.0722 0.4880 0.090 Uiso 0.5 1 calc R U P B -1
H1S3 H 0.4970 0.0996 0.5645 0.090 Uiso 0.5 1 calc R U P B -1
C2S C 0.5548(14) -0.0408(10) 0.5325(13) 0.090(5) Uani 0.5 1 d . U P B -1
H2S1 H 0.5346 -0.0547 0.4795 0.135 Uiso 0.5 1 calc R U P B -1
H2S2 H 0.5153 -0.0851 0.5422 0.135 Uiso 0.5 1 calc R U P B -1
H2S3 H 0.6246 -0.0294 0.5579 0.135 Uiso 0.5 1 calc R U P B -1
C3S C 0.5425(14) 0.0149(12) 0.5540(10) 0.095(5) Uani 0.5 1 d D U P B -1
O1 O 0.2652(2) 0.54380(16) 0.48458(14) 0.0247(6) Uani 1 1 d . . . . .
O2 O 0.2753(2) 0.70371(16) 0.52014(15) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.1630(2) 0.66955(15) 0.60537(14) 0.0233(6) Uani 1 1 d . . . . .
O4 O 0.1487(2) 0.50952(15) 0.56925(14) 0.0234(6) Uani 1 1 d . . . . .
O5 O 0.4359(2) 0.40330(16) 0.90421(14) 0.0256(6) Uani 1 1 d . . . . .
O6 O 0.6348(2) 0.49437(16) 1.02113(14) 0.0252(6) Uani 1 1 d . . . . .
O7 O 0.0531(2) 0.93059(16) 1.05462(14) 0.0247(6) Uani 1 1 d . . . . .
O8 O 0.0327(2) 0.96140(16) 0.91446(14) 0.0232(6) Uani 1 1 d . . . . .
O9 O 0.2130(4) -0.0397(3) 0.7551(3) 0.0706(13) 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
C1 C20 1.350(6) . ?
C1 O1 1.376(5) . ?
C1 C2 1.440(6) . ?
C2 C3 1.343(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(6) . ?
C4 O1 1.384(5) . ?
C5 C6 1.446(6) . ?
C5 C21 1.497(6) . ?
C6 C7 1.357(6) . ?
C6 O2 1.378(5) . ?
C7 C8 1.403(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 O2 1.371(5) . ?
C9 C10 1.446(6) . ?
C10 C11 1.355(6) . ?
C10 C27 1.485(6) . ?
C11 O3 1.369(5) . ?
C11 C12 1.436(6) . ?
C12 C13 1.354(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(6) . ?
C14 O3 1.401(5) . ?
C15 C16 1.461(5) . ?
C15 C33 1.489(6) . ?
C16 C17 1.351(6) . ?
C16 O4 1.387(5) . ?
C17 C18 1.412(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(6) . ?
C18 H18 0.9500 . ?
C19 O4 1.356(5) . ?
C19 C20 1.462(6) . ?
C20 C39 1.481(5) . ?
C21 C22 1.390(6) . ?
C21 C26 1.392(7) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.377(7) . ?
C27 C28 1.381(6) . ?
C28 F1 1.336(6) . ?
C28 C29 1.378(7) . ?
C29 F2 1.338(6) . ?
C29 C30 1.370(8) . ?
C30 F3 1.333(5) . ?
C30 C31 1.367(8) . ?
C31 F4 1.339(6) . ?
C31 C32 1.376(7) . ?
C32 F5 1.341(5) . ?
C33 C34 1.395(6) . ?
C33 C38 1.398(6) . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.382(6) . ?
C39 C40 1.403(6) . ?
C40 F6 1.328(5) . ?
C40 C41 1.373(6) . ?
C41 F7 1.350(5) . ?
C41 C42 1.365(7) . ?
C42 F8 1.334(5) . ?
C42 C43 1.379(7) . ?
C43 F9 1.324(5) . ?
C43 C44 1.391(6) . ?
C44 F10 1.345(5) . ?
C45 C54 1.384(6) 2_667 ?
C45 C46 1.410(6) . ?
C45 C55 1.491(6) . ?
C46 O5 1.383(5) . ?
C46 C47 1.392(6) . ?
C47 C48 1.385(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(6) . ?
C48 H48 0.9500 . ?
C49 O5 1.382(5) . ?
C49 C50 1.405(6) . ?
C50 C51 1.386(6) . ?
C50 C61 1.502(6) . ?
C51 O6 1.380(5) . ?
C51 C52 1.397(6) . ?
C52 C53 1.373(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.411(6) . ?
C53 H53 0.9500 . ?
C54 O6 1.381(5) . ?
C54 C45 1.384(6) 2_667 ?
C55 C56 1.391(6) . ?
C55 C60 1.389(6) . ?
C56 C57 1.392(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.361(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.369(7) . ?
C61 C66 1.391(6) . ?
C62 F11 1.340(5) . ?
C62 C63 1.390(7) . ?
C63 F12 1.340(6) . ?
C63 C64 1.363(8) . ?
C64 F13 1.348(5) . ?
C64 C65 1.367(8) . ?
C65 F14 1.358(6) . ?
C65 C66 1.375(7) . ?
C66 F15 1.335(6) . ?
C67 C68 1.370(6) . ?
C67 O7 1.384(5) . ?
C67 C76 1.423(6) 2_577 ?
C68 C69 1.392(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(6) . ?
C69 H69 0.9500 . ?
C70 O7 1.379(5) . ?
C70 C71 1.423(6) . ?
C71 C72 1.360(6) . ?
C71 C77 1.497(6) . ?
C72 O8 1.388(5) . ?
C72 C73 1.431(6) . ?
C73 C74 1.337(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.419(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.368(6) . ?
C75 O8 1.384(5) . ?
C76 C67 1.423(6) 2_577 ?
C76 C83 1.497(5) . ?
C77 C82 1.385(7) . ?
C77 C78 1.387(7) . ?
C78 C79 1.389(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.352(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.375(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.379(6) . ?
C83 C84 1.388(6) . ?
C84 F16 1.338(6) . ?
C84 C85 1.381(6) . ?
C85 F17 1.342(6) . ?
C85 C86 1.353(8) . ?
C86 F18 1.338(5) . ?
C86 C87 1.379(8) . ?
C87 F19 1.318(6) . ?
C87 C88 1.385(6) . ?
C88 F20 1.329(5) . ?
C89 C90 1.505(10) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 O9 1.222(8) . ?
C90 C91 1.422(13) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C100 C109 1.347(14) . ?
C100 C102 1.395(14) . ?
C100 C140 1.530(16) . ?
C101 C105 1.279(17) . ?
C101 C111 1.384(18) . ?
C101 C128 1.42(2) . ?
C101 C158 1.43(2) . ?
C101 C149 1.57(2) . ?
C102 C159 1.018(17) . ?
C102 C147 1.434(18) . ?
C102 C118 2.006(17) . ?
C103 C158 1.231(16) . ?
C103 C143 1.404(16) . ?
C103 C113 1.543(15) . ?
C103 C105 2.010(17) . ?
C104 C110 1.263(13) . ?
C104 C105 1.359(14) . ?
C104 C137 1.644(17) . ?
C105 C158 0.985(15) . ?
C105 C149 1.87(2) . ?
C106 C122 1.307(14) . ?
C106 C114 1.345(14) . ?
C106 C110 1.504(14) . ?
C107 C134 1.334(17) . ?
C107 C133 1.446(17) . ?
C107 C112 1.723(16) . ?
C108 C135 1.239(15) . ?
C108 C120 1.423(15) . ?
C108 C114 1.629(15) . ?
C109 C123 1.497(14) . ?
C109 C116 1.585(15) . ?
C110 C113 1.610(15) . ?
C111 C115 1.588(16) . ?
C111 C134 1.630(18) . ?
C111 C128 1.93(3) . ?
C112 C123 1.325(15) . ?
C112 C141 1.519(18) . ?
C113 C155 1.27(2) . ?
C114 C144 1.603(18) . ?
C114 C155 1.94(3) . ?
C115 C143 1.400(16) . ?
C115 C133 1.638(17) . ?
C116 C150 1.200(19) . ?
C116 C118 1.524(16) . ?
C117 C147 1.313(18) . ?
C117 C124 1.387(18) . ?
C117 C135 1.445(17) . ?
C118 C159 1.158(18) . ?
C118 C151 1.404(19) . ?
C118 C139 1.993(19) . ?
C119 C126 1.52(2) . ?
C119 C121 1.726(18) . ?
C119 C155 1.89(2) . ?
C119 C144 2.04(2) . ?
C120 C152 1.206(19) . ?
C120 C157 1.40(2) . ?
C120 C122 2.006(18) . ?
C120 C124 2.007(19) . ?
C121 C142 1.487(18) . ?
C121 C127 1.70(2) . ?
C122 C152 1.35(2) . ?
C122 C148 1.41(2) . ?
C123 C132 1.333(15) . ?
C124 C157 1.22(2) . ?
C124 C151 1.44(2) . ?
C125 C160 1.51(2) . ?
C125 C134 1.594(19) . ?
C125 C141 1.623(19) . ?
C125 C130 1.98(3) . ?
C125 C128 1.97(2) . ?
C126 C143 1.373(18) . ?
C126 C129 1.610(19) . ?
C127 C153 1.36(2) . ?
C127 C138 1.36(2) . ?
C128 C149 1.19(2) . ?
C128 C160 1.36(3) . ?
C128 C134 2.00(3) . ?
C129 C142 1.330(17) . ?
C129 C156 1.61(2) . ?
C130 C136 1.11(2) . ?
C130 C154 1.40(2) . ?
C130 C141 1.91(3) . ?
C130 C150 1.91(3) . ?
C130 C160 2.02(3) . ?
C131 C145 1.300(18) . ?
C131 C139 1.580(19) . ?
C131 C152 1.66(2) . ?
C131 C157 1.75(2) . ?
C132 C156 1.358(19) . ?
C132 C146 1.54(2) . ?
C133 C156 1.143(18) . ?
C135 C153 1.619(18) . ?
C136 C139 1.31(2) . ?
C136 C150 1.73(2) . ?
C137 C148 1.273(19) . ?
C137 C149 1.64(2) . ?
C138 C147 1.465(18) . ?
C138 C140 1.65(2) . ?
C139 C151 1.32(2) . ?
C140 C146 1.285(19) . ?
C141 C150 1.25(2) . ?
C142 C146 1.468(19) . ?
C144 C155 1.19(2) . ?
C144 C153 1.477(18) . ?
C145 C148 1.453(19) . ?
C145 C154 1.58(2) . ?
C146 C156 2.01(3) . ?
C147 C159 1.78(2) . ?
C148 C152 1.83(3) . ?
C149 C160 1.66(3) . ?
C151 C157 1.57(3) . ?
C151 C159 1.84(2) . ?
C152 C157 1.66(3) . ?
C154 C160 1.37(2) . ?
C7T C1T 1.50(2) . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
O1S C3S 1.233(15) . ?
C1S C3S 1.41(2) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.17(2) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?

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
C20 C1 O1 122.4(4) . . ?
C20 C1 C2 129.5(4) . . ?
O1 C1 C2 108.0(3) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 O1 123.2(4) . . ?
C5 C4 C3 128.7(4) . . ?
O1 C4 C3 108.0(3) . . ?
C4 C5 C6 127.3(4) . . ?
C4 C5 C21 118.1(4) . . ?
C6 C5 C21 114.5(3) . . ?
C7 C6 O2 110.6(4) . . ?
C7 C6 C5 127.7(4) . . ?
O2 C6 C5 121.4(3) . . ?
C6 C7 C8 106.7(4) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
C9 C8 C7 107.0(4) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
O2 C9 C8 109.3(4) . . ?
O2 C9 C10 121.1(3) . . ?
C8 C9 C10 129.4(4) . . ?
C11 C10 C9 129.2(4) . . ?
C11 C10 C27 117.6(4) . . ?
C9 C10 C27 113.2(3) . . ?
C10 C11 O3 123.0(4) . . ?
C10 C11 C12 128.3(4) . . ?
O3 C11 C12 108.7(3) . . ?
C13 C12 C11 107.8(4) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 H13 126.1 . . ?
C15 C14 O3 122.7(3) . . ?
C15 C14 C13 129.1(4) . . ?
O3 C14 C13 108.0(3) . . ?
C14 C15 C16 126.0(4) . . ?
C14 C15 C33 119.3(3) . . ?
C16 C15 C33 114.4(3) . . ?
C17 C16 O4 110.6(3) . . ?
C17 C16 C15 128.8(4) . . ?
O4 C16 C15 120.5(3) . . ?
C16 C17 C18 106.6(4) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 H17 126.7 . . ?
C19 C18 C17 106.5(4) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
O4 C19 C18 110.8(3) . . ?
O4 C19 C20 121.3(3) . . ?
C18 C19 C20 127.7(4) . . ?
C1 C20 C19 127.3(4) . . ?
C1 C20 C39 119.4(4) . . ?
C19 C20 C39 113.3(3) . . ?
C22 C21 C26 118.2(4) . . ?
C22 C21 C5 121.6(4) . . ?
C26 C21 C5 120.1(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 116.2(4) . . ?
C32 C27 C10 121.6(4) . . ?
C28 C27 C10 122.1(4) . . ?
F1 C28 C29 117.4(4) . . ?
F1 C28 C27 120.0(4) . . ?
C29 C28 C27 122.6(4) . . ?
F2 C29 C30 120.2(4) . . ?
F2 C29 C28 120.6(5) . . ?
C30 C29 C28 119.2(4) . . ?
F3 C30 C31 120.1(5) . . ?
F3 C30 C29 120.0(5) . . ?
C31 C30 C29 119.9(4) . . ?
F4 C31 C30 119.0(4) . . ?
F4 C31 C32 121.3(5) . . ?
C30 C31 C32 119.7(5) . . ?
F5 C32 C31 118.0(4) . . ?
F5 C32 C27 119.7(4) . . ?
C31 C32 C27 122.3(4) . . ?
C34 C33 C38 117.9(4) . . ?
C34 C33 C15 121.7(4) . . ?
C38 C33 C15 120.2(4) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C33 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 116.0(4) . . ?
C44 C39 C20 124.0(4) . . ?
C40 C39 C20 119.7(4) . . ?
F6 C40 C41 118.6(4) . . ?
F6 C40 C39 119.4(4) . . ?
C41 C40 C39 122.0(4) . . ?
F7 C41 C42 120.5(4) . . ?
F7 C41 C40 119.2(4) . . ?
C42 C41 C40 120.3(4) . . ?
F8 C42 C41 120.1(4) . . ?
F8 C42 C43 119.9(4) . . ?
C41 C42 C43 119.9(4) . . ?
F9 C43 C42 120.3(4) . . ?
F9 C43 C44 120.5(4) . . ?
C42 C43 C44 119.2(4) . . ?
F10 C44 C39 120.5(4) . . ?
F10 C44 C43 117.0(4) . . ?
C39 C44 C43 122.5(4) . . ?
C54 C45 C46 130.2(4) 2_667 . ?
C54 C45 C55 114.4(4) 2_667 . ?
C46 C45 C55 115.4(4) . . ?
O5 C46 C47 108.8(4) . . ?
O5 C46 C45 123.6(4) . . ?
C47 C46 C45 127.7(4) . . ?
C48 C47 C46 108.1(4) . . ?
C48 C47 H47 126.0 . . ?
C46 C47 H47 126.0 . . ?
C47 C48 C49 106.8(4) . . ?
C47 C48 H48 126.6 . . ?
C49 C48 H48 126.6 . . ?
O5 C49 C48 109.4(4) . . ?
O5 C49 C50 122.9(4) . . ?
C48 C49 C50 127.7(4) . . ?
C51 C50 C49 129.9(4) . . ?
C51 C50 C61 115.1(4) . . ?
C49 C50 C61 114.9(4) . . ?
O6 C51 C50 122.9(4) . . ?
O6 C51 C52 109.5(4) . . ?
C50 C51 C52 127.6(4) . . ?
C53 C52 C51 107.3(4) . . ?
C53 C52 H52 126.4 . . ?
C51 C52 H52 126.4 . . ?
C52 C53 C54 107.8(4) . . ?
C52 C53 H53 126.1 . . ?
C54 C53 H53 126.1 . . ?
O6 C54 C45 124.3(4) . 2_667 ?
O6 C54 C53 108.5(3) . . ?
C45 C54 C53 127.3(4) 2_667 . ?
C56 C55 C60 118.7(4) . . ?
C56 C55 C45 120.4(4) . . ?
C60 C55 C45 120.9(4) . . ?
C55 C56 C57 119.0(5) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C58 C57 C56 121.2(5) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 C57 119.7(5) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 121.3(5) . . ?
C59 C60 H60 119.4 . . ?
C55 C60 H60 119.4 . . ?
C62 C61 C66 116.6(4) . . ?
C62 C61 C50 121.1(4) . . ?
C66 C61 C50 122.3(4) . . ?
F11 C62 C61 119.8(4) . . ?
F11 C62 C63 117.9(4) . . ?
C61 C62 C63 122.3(4) . . ?
F12 C63 C64 120.7(4) . . ?
F12 C63 C62 120.0(5) . . ?
C64 C63 C62 119.3(5) . . ?
F13 C64 C63 120.1(5) . . ?
F13 C64 C65 119.8(5) . . ?
C63 C64 C65 120.1(4) . . ?
F14 C65 C64 119.2(4) . . ?
F14 C65 C66 120.9(5) . . ?
C64 C65 C66 119.9(5) . . ?
F15 C66 C65 117.8(4) . . ?
F15 C66 C61 120.4(4) . . ?
C65 C66 C61 121.8(5) . . ?
C68 C67 O7 108.4(4) . . ?
C68 C67 C76 129.5(4) . 2_577 ?
O7 C67 C76 122.1(4) . 2_577 ?
C67 C68 C69 108.1(4) . . ?
C67 C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
C70 C69 C68 107.3(4) . . ?
C70 C69 H69 126.4 . . ?
C68 C69 H69 126.4 . . ?
C69 C70 O7 109.0(4) . . ?
C69 C70 C71 127.9(4) . . ?
O7 C70 C71 123.1(4) . . ?
C72 C71 C70 131.2(4) . . ?
C72 C71 C77 115.2(4) . . ?
C70 C71 C77 113.6(3) . . ?
C71 C72 O8 124.7(4) . . ?
C71 C72 C73 127.4(4) . . ?
O8 C72 C73 107.9(3) . . ?
C74 C73 C72 108.3(4) . . ?
C74 C73 H73 125.8 . . ?
C72 C73 H73 125.8 . . ?
C73 C74 C75 108.0(4) . . ?
C73 C74 H74 126.0 . . ?
C75 C74 H74 126.0 . . ?
C76 C75 O8 123.4(4) . . ?
C76 C75 C74 127.8(4) . . ?
O8 C75 C74 108.8(3) . . ?
C75 C76 C67 129.6(4) . 2_577 ?
C75 C76 C83 115.3(4) . . ?
C67 C76 C83 115.0(4) 2_577 . ?
C82 C77 C78 118.8(4) . . ?
C82 C77 C71 120.2(4) . . ?
C78 C77 C71 121.0(4) . . ?
C79 C78 C77 120.3(5) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C80 C79 C78 120.0(6) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 121.2(5) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C82 119.2(5) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C77 C82 C81 120.4(6) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C88 C83 C84 115.8(4) . . ?
C88 C83 C76 121.9(4) . . ?
C84 C83 C76 122.3(4) . . ?
F16 C84 C85 118.6(4) . . ?
F16 C84 C83 119.4(4) . . ?
C85 C84 C83 122.0(4) . . ?
F17 C85 C86 119.4(4) . . ?
F17 C85 C84 120.1(5) . . ?
C86 C85 C84 120.5(5) . . ?
F18 C86 C85 120.7(5) . . ?
F18 C86 C87 119.4(5) . . ?
C85 C86 C87 119.9(4) . . ?
F19 C87 C86 120.2(4) . . ?
F19 C87 C88 121.0(5) . . ?
C86 C87 C88 118.8(4) . . ?
F20 C88 C83 119.4(4) . . ?
F20 C88 C87 117.5(4) . . ?
C83 C88 C87 123.0(4) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O9 C90 C91 123.4(9) . . ?
O9 C90 C89 118.2(8) . . ?
C91 C90 C89 118.3(8) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C109 C100 C102 116.7(10) . . ?
C109 C100 C140 125.7(12) . . ?
C102 C100 C140 104.4(11) . . ?
C105 C101 C111 136.1(16) . . ?
C105 C101 C128 127.2(18) . . ?
C111 C101 C128 87.4(14) . . ?
C105 C101 C158 42.2(8) . . ?
C111 C101 C158 95.8(14) . . ?
C128 C101 C158 159.7(14) . . ?
C105 C101 C149 81.3(13) . . ?
C111 C101 C149 130.8(14) . . ?
C128 C101 C149 46.4(10) . . ?
C158 C101 C149 121.8(14) . . ?
C159 C102 C100 128.4(15) . . ?
C159 C102 C147 91.5(14) . . ?
C100 C102 C147 127.9(12) . . ?
C159 C102 C118 24.5(12) . . ?
C100 C102 C118 103.9(8) . . ?
C147 C102 C118 111.9(10) . . ?
C158 C103 C143 105.0(13) . . ?
C158 C103 C113 115.6(11) . . ?
C143 C103 C113 127.3(10) . . ?
C158 C103 C105 22.1(8) . . ?
C143 C103 C105 122.2(9) . . ?
C113 C103 C105 93.6(7) . . ?
C110 C104 C105 125.9(12) . . ?
C110 C104 C137 122.6(11) . . ?
C105 C104 C137 99.2(11) . . ?
C158 C105 C101 77.1(13) . . ?
C158 C105 C104 127.6(18) . . ?
C101 C105 C104 143.2(14) . . ?
C158 C105 C149 130.8(14) . . ?
C101 C105 C149 56.2(11) . . ?
C104 C105 C149 90.0(10) . . ?
C158 C105 C103 28.0(12) . . ?
C101 C105 C103 100.9(12) . . ?
C104 C105 C103 99.6(9) . . ?
C149 C105 C103 143.7(7) . . ?
C122 C106 C114 123.9(12) . . ?
C122 C106 C110 118.9(10) . . ?
C114 C106 C110 105.8(11) . . ?
C134 C107 C133 121.7(12) . . ?
C134 C107 C112 105.3(12) . . ?
C133 C107 C112 119.4(10) . . ?
C135 C108 C120 119.0(12) . . ?
C135 C108 C114 113.9(12) . . ?
C120 C108 C114 113.8(9) . . ?
C100 C109 C123 115.1(11) . . ?
C100 C109 C116 112.6(8) . . ?
C123 C109 C116 119.1(9) . . ?
C104 C110 C106 115.5(11) . . ?
C104 C110 C113 108.6(9) . . ?
C106 C110 C113 122.2(9) . . ?
C101 C111 C115 122.3(12) . . ?
C101 C111 C134 113.7(13) . . ?
C115 C111 C134 110.3(10) . . ?
C101 C111 C128 47.0(9) . . ?
C115 C111 C128 152.8(7) . . ?
C134 C111 C128 67.5(10) . . ?
C123 C112 C141 134.3(11) . . ?
C123 C112 C107 103.8(11) . . ?
C141 C112 C107 107.2(10) . . ?
C155 C113 C103 138.1(13) . . ?
C155 C113 C110 95.4(14) . . ?
C103 C113 C110 112.3(8) . . ?
C106 C114 C144 136.5(11) . . ?
C106 C114 C108 106.1(11) . . ?
C144 C114 C108 104.5(9) . . ?
C106 C114 C155 100.1(10) . . ?
C144 C114 C155 37.6(7) . . ?
C108 C114 C155 135.9(9) . . ?
C143 C115 C111 119.1(10) . . ?
C143 C115 C133 126.8(12) . . ?
C111 C115 C133 99.5(10) . . ?
C150 C116 C118 122.5(14) . . ?
C150 C116 C109 113.1(14) . . ?
C118 C116 C109 113.1(8) . . ?
C147 C117 C124 113.3(13) . . ?
C147 C117 C135 117.5(16) . . ?
C124 C117 C135 117.0(13) . . ?
C159 C118 C151 91.1(16) . . ?
C159 C118 C116 114.9(13) . . ?
C151 C118 C116 139.1(13) . . ?
C159 C118 C139 129.0(14) . . ?
C151 C118 C139 41.5(9) . . ?
C116 C118 C139 100.1(10) . . ?
C159 C118 C102 21.3(10) . . ?
C151 C118 C102 109.2(12) . . ?
C116 C118 C102 93.6(7) . . ?
C139 C118 C102 140.1(7) . . ?
C126 C119 C121 104.0(11) . . ?
C126 C119 C155 110.2(12) . . ?
C121 C119 C155 127.7(13) . . ?
C126 C119 C144 140.4(9) . . ?
C121 C119 C144 95.9(11) . . ?
C155 C119 C144 34.8(8) . . ?
C152 C120 C157 78.6(15) . . ?
C152 C120 C108 135.5(14) . . ?
C157 C120 C108 131.8(13) . . ?
C152 C120 C122 41.0(11) . . ?
C157 C120 C122 116.5(13) . . ?
C108 C120 C122 95.8(9) . . ?
C152 C120 C124 112.8(14) . . ?
C157 C120 C124 36.8(10) . . ?
C108 C120 C124 96.0(10) . . ?
C122 C120 C124 141.4(7) . . ?
C142 C121 C127 127.1(11) . . ?
C142 C121 C119 101.6(11) . . ?
C127 C121 C119 113.9(12) . . ?
C106 C122 C152 134.6(14) . . ?
C106 C122 C148 128.0(13) . . ?
C152 C122 C148 83.0(14) . . ?
C106 C122 C120 100.1(10) . . ?
C152 C122 C120 35.8(10) . . ?
C148 C122 C120 116.1(12) . . ?
C112 C123 C132 121.5(12) . . ?
C112 C123 C109 106.9(11) . . ?
C132 C123 C109 120.9(11) . . ?
C157 C124 C117 136.6(17) . . ?
C157 C124 C151 71.7(15) . . ?
C117 C124 C151 138.1(12) . . ?
C157 C124 C120 43.6(12) . . ?
C117 C124 C120 94.0(10) . . ?
C151 C124 C120 112.1(12) . . ?
C160 C125 C134 110.3(14) . . ?
C160 C125 C141 130.4(15) . . ?
C134 C125 C141 103.7(11) . . ?
C160 C125 C130 69.2(13) . . ?
C134 C125 C130 149.6(7) . . ?
C141 C125 C130 63.3(10) . . ?
C160 C125 C128 43.6(11) . . ?
C134 C125 C128 67.3(10) . . ?
C141 C125 C128 150.4(7) . . ?
C130 C125 C128 109.6(11) . . ?
C143 C126 C119 140.0(12) . . ?
C143 C126 C129 98.0(14) . . ?
C119 C126 C129 107.4(12) . . ?
C153 C127 C138 152.2(18) . . ?
C153 C127 C121 94.9(16) . . ?
C138 C127 C121 99.9(15) . . ?
C149 C128 C160 81.3(19) . . ?
C149 C128 C101 73.8(14) . . ?
C160 C128 C101 146.8(19) . . ?
C149 C128 C111 117.0(15) . . ?
C160 C128 C111 140.4(16) . . ?
C101 C128 C111 45.6(10) . . ?
C149 C128 C125 127.1(18) . . ?
C160 C128 C125 50.2(12) . . ?
C101 C128 C125 136.0(15) . . ?
C111 C128 C125 95.2(11) . . ?
C149 C128 C134 150.4(13) . . ?
C160 C128 C134 97.2(16) . . ?
C101 C128 C134 94.0(14) . . ?
C111 C128 C134 49.0(8) . . ?
C125 C128 C134 47.4(7) . . ?
C142 C129 C156 101.8(13) . . ?
C142 C129 C126 108.6(13) . . ?
C156 C129 C126 133.7(12) . . ?
C136 C130 C154 111(2) . . ?
C136 C130 C141 101.7(19) . . ?
C154 C130 C141 133.4(18) . . ?
C136 C130 C150 63.8(17) . . ?
C154 C130 C150 153.7(12) . . ?
C141 C130 C150 38.3(8) . . ?
C136 C130 C125 145.6(19) . . ?
C154 C130 C125 87.1(15) . . ?
C141 C130 C125 49.3(8) . . ?
C150 C130 C125 87.0(13) . . ?
C136 C130 C160 145.6(19) . . ?
C154 C130 C160 42.7(11) . . ?
C141 C130 C160 92.8(13) . . ?
C150 C130 C160 127.5(15) . . ?
C125 C130 C160 44.5(9) . . ?
C145 C131 C139 119.3(15) . . ?
C145 C131 C152 92.4(14) . . ?
C139 C131 C152 132.6(12) . . ?
C145 C131 C157 145.4(13) . . ?
C139 C131 C157 78.0(12) . . ?
C152 C131 C157 58.3(11) . . ?
C123 C132 C156 136.0(14) . . ?
C123 C132 C146 120.6(11) . . ?
C156 C132 C146 88.0(14) . . ?
C156 C133 C107 125.9(17) . . ?
C156 C133 C115 114.5(17) . . ?
C107 C133 C115 106.2(10) . . ?
C107 C134 C125 117.0(12) . . ?
C107 C134 C111 102.0(13) . . ?
C125 C134 C111 126.5(11) . . ?
C107 C134 C128 152.7(9) . . ?
C125 C134 C128 65.3(10) . . ?
C111 C134 C128 63.5(9) . . ?
C108 C135 C117 113.9(14) . . ?
C108 C135 C153 107.8(12) . . ?
C117 C135 C153 125.2(12) . . ?
C130 C136 C139 142(2) . . ?
C130 C136 C150 81.0(19) . . ?
C139 C136 C150 124.1(14) . . ?
C148 C137 C149 138.8(15) . . ?
C148 C137 C104 117.3(15) . . ?
C149 C137 C104 89.5(10) . . ?
C127 C138 C147 101.0(16) . . ?
C127 C138 C140 125.5(15) . . ?
C147 C138 C140 118.8(11) . . ?
C136 C139 C151 134.5(16) . . ?
C136 C139 C131 110.5(14) . . ?
C151 C139 C131 102.8(15) . . ?
C136 C139 C118 90.9(12) . . ?
C151 C139 C118 44.7(10) . . ?
C131 C139 C118 140.0(11) . . ?
C146 C140 C100 116.1(15) . . ?
C146 C140 C138 134.7(14) . . ?
C100 C140 C138 96.1(10) . . ?
C150 C141 C112 104.8(15) . . ?
C150 C141 C125 136.2(16) . . ?
C112 C141 C125 106.8(11) . . ?
C150 C141 C130 70.5(14) . . ?
C112 C141 C130 152.7(8) . . ?
C125 C141 C130 67.4(11) . . ?
C129 C142 C146 103.8(16) . . ?
C129 C142 C121 118.4(13) . . ?
C146 C142 C121 124.5(13) . . ?
C126 C143 C115 128.2(14) . . ?
C126 C143 C103 101.4(13) . . ?
C115 C143 C103 118.6(12) . . ?
C155 C144 C153 149.6(13) . . ?
C155 C144 C114 86.7(16) . . ?
C153 C144 C114 101.9(11) . . ?
C155 C144 C119 65.4(13) . . ?
C153 C144 C119 91.4(11) . . ?
C114 C144 C119 140.8(8) . . ?
C131 C145 C148 107.5(17) . . ?
C131 C145 C154 113.3(14) . . ?
C148 C145 C154 125.5(14) . . ?
C140 C146 C142 105.0(17) . . ?
C140 C146 C132 121.2(14) . . ?
C142 C146 C132 122.3(15) . . ?
C140 C146 C156 150.3(9) . . ?
C142 C146 C156 80.4(12) . . ?
C132 C146 C156 42.4(9) . . ?
C117 C147 C102 129.6(15) . . ?
C117 C147 C138 127.3(16) . . ?
C102 C147 C138 91.4(12) . . ?
C117 C147 C159 95.3(13) . . ?
C102 C147 C159 34.9(7) . . ?
C138 C147 C159 122.9(13) . . ?
C137 C148 C122 117.3(15) . . ?
C137 C148 C145 104.3(18) . . ?
C122 C148 C145 127.4(16) . . ?
C137 C148 C152 151.1(10) . . ?
C122 C148 C152 47.2(10) . . ?
C145 C148 C152 80.9(13) . . ?
C128 C149 C101 59.8(13) . . ?
C128 C149 C137 156.8(14) . . ?
C101 C149 C137 122.0(12) . . ?
C128 C149 C160 53.8(14) . . ?
C101 C149 C160 110.4(14) . . ?
C137 C149 C160 111.6(14) . . ?
C128 C149 C105 101.9(15) . . ?
C101 C149 C105 42.5(7) . . ?
C137 C149 C105 81.2(9) . . ?
C160 C149 C105 145.0(10) . . ?
C116 C150 C141 140(2) . . ?
C116 C150 C136 101.5(16) . . ?
C141 C150 C136 106.0(16) . . ?
C116 C150 C130 133.7(16) . . ?
C141 C150 C130 71.2(14) . . ?
C136 C150 C130 35.2(9) . . ?
C139 C151 C118 93.8(16) . . ?
C139 C151 C124 137.9(16) . . ?
C118 C151 C124 116.8(14) . . ?
C139 C151 C157 92.7(15) . . ?
C118 C151 C157 154.4(12) . . ?
C124 C151 C157 47.5(11) . . ?
C139 C151 C159 129.4(15) . . ?
C118 C151 C159 39.1(8) . . ?
C124 C151 C159 78.1(11) . . ?
C157 C151 C159 122.6(15) . . ?
C120 C152 C122 103.2(18) . . ?
C120 C152 C131 119.1(16) . . ?
C122 C152 C131 127.9(15) . . ?
C120 C152 C157 56.0(12) . . ?
C122 C152 C157 151.0(15) . . ?
C131 C152 C157 63.7(12) . . ?
C120 C152 C148 146.9(15) . . ?
C122 C152 C148 49.8(9) . . ?
C131 C152 C148 79.1(12) . . ?
C157 C152 C148 137.5(15) . . ?
C127 C153 C144 141.2(15) . . ?
C127 C153 C135 92.8(14) . . ?
C144 C153 C135 111.9(11) . . ?
C160 C154 C130 93.6(18) . . ?
C160 C154 C145 129.3(15) . . ?
C130 C154 C145 122.9(16) . . ?
C144 C155 C113 162.6(13) . . ?
C144 C155 C119 79.7(15) . . ?
C113 C155 C119 99.2(16) . . ?
C144 C155 C114 55.6(14) . . ?
C113 C155 C114 115.4(15) . . ?
C119 C155 C114 127.9(13) . . ?
C133 C156 C132 111(2) . . ?
C133 C156 C129 115.8(18) . . ?
C132 C156 C129 123.2(15) . . ?
C133 C156 C146 150.3(13) . . ?
C132 C156 C146 49.6(9) . . ?
C129 C156 C146 74.0(11) . . ?
C124 C157 C120 99.6(19) . . ?
C124 C157 C151 60.8(13) . . ?
C120 C157 C151 151.2(14) . . ?
C124 C157 C152 140.4(19) . . ?
C120 C157 C152 45.4(10) . . ?
C151 C157 C152 139.2(16) . . ?
C124 C157 C131 143.1(17) . . ?
C120 C157 C131 103.0(15) . . ?
C151 C157 C131 86.4(14) . . ?
C152 C157 C131 58.0(11) . . ?
C105 C158 C103 129.9(19) . . ?
C105 C158 C101 60.7(12) . . ?
C103 C158 C101 151.5(13) . . ?
C102 C159 C118 134(2) . . ?
C102 C159 C147 53.6(12) . . ?
C118 C159 C147 154.2(14) . . ?
C102 C159 C151 156.4(14) . . ?
C118 C159 C151 49.8(12) . . ?
C147 C159 C151 112.1(12) . . ?
C154 C160 C128 149(2) . . ?
C154 C160 C125 109.9(19) . . ?
C128 C160 C125 86.3(18) . . ?
C154 C160 C149 108.0(17) . . ?
C128 C160 C149 44.9(12) . . ?
C125 C160 C149 127.1(17) . . ?
C154 C160 C130 43.7(11) . . ?
C128 C160 C130 144.5(17) . . ?
C125 C160 C130 66.3(13) . . ?
C149 C160 C130 140.8(15) . . ?
C1T C7T H7T1 109.3 . . ?
C1T C7T H7T2 109.2 . . ?
H7T1 C7T H7T2 109.5 . . ?
C1T C7T H7T3 109.9 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 120.4(14) . . ?
C6T C1T C7T 119.5(14) . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C3S C1S H1S1 109.5 . . ?
C3S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C3S C1S H1S3 109.4 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S H2S1 109.4 . . ?
C3S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 109.5 . . ?
C3S C2S H2S3 109.6 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S C3S O1S 96(2) . . ?
C2S C3S C1S 137.7(19) . . ?
O1S C3S C1S 125(2) . . ?
C1 O1 C4 107.9(3) . . ?
C9 O2 C6 106.3(3) . . ?
C11 O3 C14 107.4(3) . . ?
C19 O4 C16 105.6(3) . . ?
C49 O5 C46 106.9(3) . . ?
C54 O6 C51 107.0(3) . . ?
C70 O7 C67 107.2(3) . . ?
C75 O8 C72 106.9(3) . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.107

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1043388'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H10 F10 O4'
_chemical_formula_sum            'C32 H10 F10 O4'
_chemical_formula_weight         648.40

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.649(4)
_cell_length_b                   10.269(3)
_cell_length_c                   8.425(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.012(6)
_cell_angle_gamma                90
_cell_volume                     1251.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5541
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      33.39

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'Multi-Scan absorption correction method'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15032
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         29.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3342
_reflns_number_gt                2691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+0.4557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3342
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 1.03412(5) 0.81019(8) 1.17275(11) 0.0258(2) Uani 1 1 d . . . . .
F2 F 0.79659(6) 1.11364(8) 1.01358(11) 0.0258(2) Uani 1 1 d . . . . .
F3 F 0.94582(6) 0.63122(8) 0.96494(11) 0.0259(2) Uani 1 1 d . . . . .
F4 F 0.78101(6) 0.69141(8) 0.78409(10) 0.0257(2) Uani 1 1 d . . . . .
F5 F 0.95794(6) 1.05018(8) 1.19937(10) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.64229(6) 1.03278(9) 0.51350(11) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.52918(6) 0.92419(10) 0.73234(12) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.95221(8) 0.83948(13) 1.08450(16) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.90726(9) 0.74844(13) 0.97904(16) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.82307(9) 0.78146(13) 0.88639(16) 0.0193(3) Uani 1 1 d . . . . .
C4 C 0.78281(9) 0.90421(13) 0.89318(16) 0.0184(3) Uani 1 1 d . . . . .
C5 C 0.69595(9) 0.93927(13) 0.78173(16) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.71355(8) 1.00256(13) 0.63531(16) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.68282(9) 1.09127(13) 0.39273(17) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.62960(9) 1.13631(14) 0.24553(17) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.6654 1.1782 0.1758 0.028 Uiso 1 1 calc R U . . .
C9 C 0.46190(9) 0.86930(14) 0.81341(17) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.61430(9) 0.90330(13) 0.82745(17) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.83055(9) 0.99321(13) 1.00110(16) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.91364(9) 0.96209(13) 1.09660(16) 0.0194(3) Uani 1 1 d . . . . .
C13 C 0.50696(11) 0.81682(18) 0.96366(19) 0.0319(4) Uani 1 1 d . . . . .
H13 H 0.4773 0.7751 1.0424 0.038 Uiso 1 1 calc R U . . .
C14 C 0.59906(10) 0.83717(16) 0.97335(19) 0.0292(3) Uani 1 1 d . . . . .
H14 H 0.6454 0.8126 1.0601 0.035 Uiso 1 1 calc R U . . .
C15 C 0.79673(9) 1.04076(14) 0.59336(17) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.8560 1.0309 0.6564 0.027 Uiso 1 1 calc R U . . .
C16 C 0.77708(9) 1.09770(14) 0.43763(18) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.8205 1.1331 0.3768 0.027 Uiso 1 1 calc R U . . .


_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 C1 1.3430(14) . ?
F2 C11 1.3433(16) . ?
F3 C2 1.3428(16) . ?
F4 C3 1.3459(15) . ?
F5 C12 1.3466(15) . ?
O1 C6 1.3798(15) . ?
O1 C7 1.3921(17) . ?
O2 C10 1.3892(15) . ?
O2 C9 1.4024(17) . ?
C1 C2 1.3834(18) . ?
C1 C12 1.3904(19) . ?
C2 C3 1.3943(18) . ?
C3 C4 1.3966(19) . ?
C4 C11 1.3972(18) . ?
C4 C5 1.5020(17) . ?
C5 C10 1.3637(19) . ?
C5 C6 1.4528(19) . ?
C6 C15 1.3778(19) . ?
C7 C16 1.3749(18) . ?
C7 C8 1.4342(19) . ?
C8 C9 1.3557(19) 3_676 ?
C8 H8 0.9500 . ?
C9 C8 1.3557(19) 3_676 ?
C9 C13 1.438(2) . ?
C10 C14 1.452(2) . ?
C11 C12 1.3871(18) . ?
C13 C14 1.355(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.424(2) . ?
C15 H15 0.9500 . ?
C16 H16 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
C6 O1 C7 106.32(10) . . ?
C10 O2 C9 107.02(10) . . ?
F1 C1 C2 119.89(12) . . ?
F1 C1 C12 120.03(12) . . ?
C2 C1 C12 120.07(11) . . ?
F3 C2 C1 119.88(11) . . ?
F3 C2 C3 121.06(12) . . ?
C1 C2 C3 119.05(12) . . ?
F4 C3 C2 117.87(12) . . ?
F4 C3 C4 119.51(11) . . ?
C2 C3 C4 122.60(12) . . ?
C3 C4 C11 116.46(11) . . ?
C3 C4 C5 120.84(12) . . ?
C11 C4 C5 122.60(12) . . ?
C10 C5 C6 129.88(12) . . ?
C10 C5 C4 116.94(12) . . ?
C6 C5 C4 113.11(11) . . ?
C15 C6 O1 109.98(12) . . ?
C15 C6 C5 128.82(12) . . ?
O1 C6 C5 121.20(11) . . ?
C16 C7 O1 110.16(11) . . ?
C16 C7 C8 127.51(13) . . ?
O1 C7 C8 122.34(12) . . ?
C9 C8 C7 132.48(14) 3_676 . ?
C9 C8 H8 113.8 3_676 . ?
C7 C8 H8 113.8 . . ?
C8 C9 O2 124.65(12) 3_676 . ?
C8 C9 C13 126.72(14) 3_676 . ?
O2 C9 C13 108.59(11) . . ?
C5 C10 O2 122.88(12) . . ?
C5 C10 C14 128.59(12) . . ?
O2 C10 C14 108.51(11) . . ?
F2 C11 C12 117.95(12) . . ?
F2 C11 C4 119.97(11) . . ?
C12 C11 C4 122.08(12) . . ?
F5 C12 C11 120.59(12) . . ?
F5 C12 C1 119.68(11) . . ?
C11 C12 C1 119.73(12) . . ?
C14 C13 C9 108.10(14) . . ?
C14 C13 H13 125.9 . . ?
C9 C13 H13 125.9 . . ?
C13 C14 C10 107.75(13) . . ?
C13 C14 H14 126.1 . . ?
C10 C14 H14 126.1 . . ?
C6 C15 C16 107.10(12) . . ?
C6 C15 H15 126.5 . . ?
C16 C15 H15 126.5 . . ?
C7 C16 C15 106.45(12) . . ?
C7 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_5.C60
_database_code_depnum_ccdc_archive 'CCDC 1043389'
_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2015-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_5.C60               
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem...          I Check 
RESPONSE: As the final structural model does not reveal any disorder, including the hydrogen atoms, a description in a higher symmetric model accepting a disorder has definitively been ruled out.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, C32 H10 F10 O4, 2(C7 H8)'
_chemical_formula_sum            'C106 H26 F10 O4'
_chemical_formula_weight         1553.27

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.439(4)
_cell_length_b                   9.7293(13)
_cell_length_c                   23.787(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.272(3)
_cell_angle_gamma                90
_cell_volume                     6299.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             3136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'Multi-scan absorbtion correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109735
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.748
_diffrn_reflns_theta_max         28.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15286
_reflns_number_gt                10142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15286
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C95 C 0.05464(13) 0.7199(4) 0.06968(15) 0.0468(9) Uani 1 1 d . . . . .
H95A H 0.0840 0.6921 0.0530 0.070 Uiso 1 1 calc R U . . .
H95B H 0.0645 0.7627 0.1067 0.070 Uiso 1 1 calc R U . . .
H95C H 0.0357 0.7859 0.0446 0.070 Uiso 1 1 calc R U . . .
O5 O 0.29807(6) 0.41479(17) 0.23669(7) 0.0130(4) Uani 1 1 d . . . . .
O3 O 0.20367(6) 0.09095(16) 0.25760(7) 0.0129(4) Uani 1 1 d . . . . .
O4 O 0.18882(6) 0.37198(16) 0.22297(7) 0.0128(3) Uani 1 1 d . . . . .
O2 O 0.31346(6) 0.13424(17) 0.27136(7) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.36202(9) 0.1722(2) 0.27898(10) 0.0137(5) Uani 1 1 d . . . . .
C10 C 0.12519(9) 0.2002(3) 0.23141(10) 0.0144(5) Uani 1 1 d . . . . .
C5 C 0.26772(9) -0.0765(3) 0.28676(10) 0.0147(5) Uani 1 1 d . . . . .
C16 C 0.28263(9) 0.5443(2) 0.21791(10) 0.0142(5) Uani 1 1 d . . . . .
C7 C 0.17756(9) -0.1247(3) 0.27683(11) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.21940(9) -0.0399(2) 0.27439(10) 0.0136(5) Uani 1 1 d . . . . .
C4 C 0.31190(9) -0.0020(2) 0.28749(10) 0.0142(5) Uani 1 1 d . . . . .
C19 C 0.34889(9) 0.4180(2) 0.24501(10) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.15288(9) 0.0886(2) 0.24960(10) 0.0136(5) Uani 1 1 d . . . . .
C18 C 0.36501(10) 0.5511(3) 0.23049(11) 0.0182(5) Uani 1 1 d . . . . .
C12 C 0.11112(10) 0.4445(3) 0.19615(12) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.13693(9) -0.0458(3) 0.26224(11) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.35914(10) -0.0476(3) 0.30479(11) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.39092(10) 0.0633(3) 0.29983(11) 0.0180(5) Uani 1 1 d . . . . .
C14 C 0.19000(9) 0.5072(2) 0.20567(10) 0.0144(5) Uani 1 1 d . . . . .
C20 C 0.37677(9) 0.3076(3) 0.26533(10) 0.0149(5) Uani 1 1 d . . . . .
C11 C 0.13993(9) 0.3348(2) 0.21687(10) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.23423(9) 0.5803(3) 0.20525(10) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.14293(10) 0.5536(3) 0.18937(11) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.32445(9) 0.6287(3) 0.21413(11) 0.0175(5) Uani 1 1 d . . . . .
C30 C -0.03200(9) 0.1555(3) 0.21022(11) 0.0183(5) Uani 1 1 d . . . . .
C29 C -0.00485(9) 0.0948(3) 0.17223(11) 0.0180(5) Uani 1 1 d . . . . .
C32 C 0.04189(9) 0.2396(3) 0.26245(11) 0.0168(5) Uani 1 1 d . . . . .
C26 C 0.50331(10) 0.4288(3) 0.33033(11) 0.0200(6) Uani 1 1 d . . . . .
C31 C -0.00871(9) 0.2275(3) 0.25587(11) 0.0174(5) Uani 1 1 d . . . . .
C27 C 0.07049(9) 0.1800(2) 0.22479(11) 0.0158(5) Uani 1 1 d . . . . .
C21 C 0.53333(9) 0.3691(3) 0.29477(12) 0.0207(6) Uani 1 1 d . . . . .
C28 C 0.04555(9) 0.1086(3) 0.17967(11) 0.0159(5) Uani 1 1 d . . . . .
C22 C 0.51268(9) 0.2929(3) 0.24886(11) 0.0200(6) Uani 1 1 d . . . . .
C25 C 0.45324(9) 0.4100(3) 0.32001(11) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.46247(9) 0.2741(3) 0.23986(11) 0.0173(5) Uani 1 1 d . . . . .
C24 C 0.43117(9) 0.3315(3) 0.27505(11) 0.0161(5) Uani 1 1 d . . . . .
F6 F 0.07061(5) 0.05001(16) 0.14107(6) 0.0230(4) Uani 1 1 d . . . . .
F10 F 0.06352(5) 0.31308(16) 0.30646(6) 0.0222(3) Uani 1 1 d . . . . .
F4 F 0.54164(5) 0.23518(17) 0.21386(7) 0.0260(4) Uani 1 1 d . . . . .
F8 F -0.08121(5) 0.14789(17) 0.20277(7) 0.0256(4) Uani 1 1 d . . . . .
F9 F -0.03513(5) 0.28703(17) 0.29300(7) 0.0245(4) Uani 1 1 d . . . . .
F5 F 0.44367(5) 0.19763(16) 0.19536(6) 0.0224(3) Uani 1 1 d . . . . .
F7 F -0.02728(6) 0.02799(16) 0.12699(7) 0.0249(4) Uani 1 1 d . . . . .
F2 F 0.52288(6) 0.49956(17) 0.37586(7) 0.0274(4) Uani 1 1 d . . . . .
F1 F 0.42559(5) 0.46865(16) 0.35603(7) 0.0240(4) Uani 1 1 d . . . . .
F3 F 0.58206(5) 0.38187(18) 0.30525(7) 0.0287(4) Uani 1 1 d . . . . .
C36 C 0.28972(10) -0.2350(2) 0.95381(12) 0.0210(6) Uani 1 1 d . . . . .
C47 C 0.24606(10) 0.2378(3) 0.86072(10) 0.0196(6) Uani 1 1 d . . . . .
C44 C 0.17905(10) -0.1323(3) 1.07244(11) 0.0208(6) Uani 1 1 d . . . . .
C37 C 0.32169(10) -0.2132(3) 1.00294(12) 0.0226(6) Uani 1 1 d . . . . .
C35 C 0.16993(10) 0.2900(3) 0.90093(11) 0.0220(6) Uani 1 1 d . . . . .
C43 C 0.17815(10) 0.3931(3) 0.99095(12) 0.0215(6) Uani 1 1 d . . . . .
C42 C 0.25352(10) -0.0578(3) 1.13332(11) 0.0210(6) Uani 1 1 d . . . . .
C45 C 0.13601(9) 0.2229(3) 0.93406(11) 0.0214(6) Uani 1 1 d . . . . .
C39 C 0.36387(9) -0.0431(3) 1.05999(12) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.30510(10) -0.0332(3) 1.13003(11) 0.0223(6) Uani 1 1 d . . . . .
C34 C 0.19605(10) 0.3949(3) 0.93632(11) 0.0212(6) Uani 1 1 d . . . . .
C33 C 0.24563(10) 0.4177(3) 0.93290(11) 0.0207(6) Uani 1 1 d . . . . .
C40 C 0.32993(10) -0.1099(3) 1.09293(12) 0.0226(6) Uani 1 1 d . . . . .
C38 C 0.35899(10) -0.1067(3) 1.00427(12) 0.0228(6) Uani 1 1 d . . . . .
C46 C 0.19468(10) 0.2136(3) 0.86424(11) 0.0211(6) Uani 1 1 d . . . . .
C50 C 0.22850(10) -0.1589(3) 1.09956(11) 0.0209(6) Uani 1 1 d . . . . .
C52 C 0.23781(10) -0.2592(2) 0.95755(12) 0.0207(6) Uani 1 1 d . . . . .
C53 C 0.17421(10) -0.1954(3) 1.01666(12) 0.0211(6) Uani 1 1 d . . . . .
C49 C 0.25412(10) -0.2377(3) 1.06105(12) 0.0212(6) Uani 1 1 d . . . . .
C51 C 0.22045(10) -0.2608(2) 1.00967(12) 0.0202(6) Uani 1 1 d . . . . .
C48 C 0.30365(10) -0.2148(3) 1.05795(12) 0.0220(6) Uani 1 1 d . . . . .
C66 C 0.13707(9) 0.2075(3) 1.03739(11) 0.0199(6) Uani 1 1 d . . . . .
C56 C 0.37132(9) 0.1194(3) 0.96193(12) 0.0206(6) Uani 1 1 d . . . . .
C65 C 0.12856(9) 0.0609(3) 1.03213(12) 0.0206(6) Uani 1 1 d . . . . .
C69 C 0.25572(10) 0.3056(3) 1.11720(11) 0.0202(6) Uani 1 1 d . . . . .
C60 C 0.23236(10) 0.0014(3) 0.85175(10) 0.0199(6) Uani 1 1 d . . . . .
C68 C 0.23022(10) 0.0735(3) 1.14083(10) 0.0198(6) Uani 1 1 d . . . . .
C58 C 0.32920(10) -0.0507(3) 0.90528(11) 0.0201(6) Uani 1 1 d . . . . .
C59 C 0.29342(10) -0.1524(3) 0.90394(11) 0.0199(6) Uani 1 1 d . . . . .
C61 C 0.18581(10) 0.0663(3) 0.85852(11) 0.0216(6) Uani 1 1 d . . . . .
C57 C 0.36250(9) -0.0275(3) 0.95658(12) 0.0208(6) Uani 1 1 d . . . . .
C70 C 0.31366(10) 0.1140(3) 1.13553(11) 0.0222(6) Uani 1 1 d . . . . .
C62 C 0.16511(10) -0.1300(3) 0.91598(11) 0.0201(6) Uani 1 1 d . . . . .
C63 C 0.12752(9) 0.0828(3) 0.92866(11) 0.0218(6) Uani 1 1 d . . . . .
C55 C 0.37587(9) 0.1805(3) 1.01563(12) 0.0220(6) Uani 1 1 d . . . . .
C71 C 0.34667(10) 0.1773(3) 1.10388(11) 0.0218(6) Uani 1 1 d . . . . .
C64 C 0.12387(9) -0.0003(3) 0.97857(12) 0.0197(6) Uani 1 1 d . . . . .
C54 C 0.37228(9) 0.0974(3) 1.06535(12) 0.0223(6) Uani 1 1 d . . . . .
C67 C 0.18283(10) 0.0980(3) 1.11480(11) 0.0197(6) Uani 1 1 d . . . . .
C74 C 0.14712(10) -0.1312(3) 0.97084(11) 0.0204(6) Uani 1 1 d . . . . .
C73 C 0.20962(10) -0.1926(3) 0.90937(11) 0.0199(6) Uani 1 1 d . . . . .
C75 C 0.15686(10) -0.0065(3) 1.07953(11) 0.0201(6) Uani 1 1 d . . . . .
C72 C 0.24379(10) -0.1258(3) 0.87659(11) 0.0201(6) Uani 1 1 d . . . . .
C76 C 0.26740(10) 0.1788(3) 1.14214(10) 0.0209(6) Uani 1 1 d . . . . .
C80 C 0.26206(10) 0.4395(2) 1.03662(12) 0.0203(6) Uani 1 1 d . . . . .
C83 C 0.32046(10) 0.3125(3) 0.92159(12) 0.0205(6) Uani 1 1 d . . . . .
C82 C 0.32549(10) 0.3755(3) 0.97726(12) 0.0208(6) Uani 1 1 d . . . . .
C77 C 0.35260(10) 0.3114(3) 1.02321(12) 0.0213(6) Uani 1 1 d . . . . .
C86 C 0.26952(10) 0.1070(3) 0.85323(10) 0.0197(6) Uani 1 1 d . . . . .
C88 C 0.21031(10) 0.4150(2) 1.04022(11) 0.0202(6) Uani 1 1 d . . . . .
C81 C 0.27921(10) 0.4404(2) 0.98424(12) 0.0207(6) Uani 1 1 d . . . . .
C87 C 0.27127(10) 0.3383(3) 0.89425(11) 0.0197(6) Uani 1 1 d . . . . .
C89 C 0.20643(10) 0.3319(3) 1.09001(11) 0.0205(6) Uani 1 1 d . . . . .
C78 C 0.29022(10) 0.3720(3) 1.08453(11) 0.0214(6) Uani 1 1 d . . . . .
C84 C 0.34307(9) 0.1865(3) 0.91419(11) 0.0195(5) Uani 1 1 d . . . . .
C79 C 0.33471(10) 0.3095(3) 1.07777(12) 0.0215(6) Uani 1 1 d . . . . .
C85 C 0.31709(10) 0.0815(3) 0.87912(11) 0.0191(5) Uani 1 1 d . . . . .
C90 C 0.14067(9) 0.2869(3) 0.98969(12) 0.0214(6) Uani 1 1 d . . . . .
C91 C 0.17042(10) 0.2309(3) 1.08879(11) 0.0192(5) Uani 1 1 d . . . . .
C92 C 0.15305(10) 0.0026(3) 0.89020(11) 0.0211(6) Uani 1 1 d . . . . .
C93 C -0.02175(11) 0.6100(3) 0.09671(13) 0.0284(7) Uani 1 1 d . . . . .
H93 H -0.0326 0.6990 0.1060 0.034 Uiso 1 1 calc R U . . .
C94 C 0.02344(11) 0.5952(3) 0.07713(12) 0.0285(7) Uani 1 1 d . . . . .
C98 C 0.47319(13) 0.9384(4) 0.42182(13) 0.0374(8) Uani 1 1 d . . . . .
C97 C 0.49821(17) 1.1705(4) 0.42783(16) 0.0538(11) Uani 1 1 d . . . . .
H97 H 0.4916 1.2629 0.4373 0.065 Uiso 1 1 calc R U . . .
C99 C 0.46542(14) 1.0725(4) 0.43512(14) 0.0428(9) Uani 1 1 d . . . . .
H99 H 0.4360 1.0968 0.4499 0.051 Uiso 1 1 calc R U . . .
C96 C 0.54198(16) 1.1394(4) 0.40656(17) 0.0586(13) Uani 1 1 d . . . . .
H96 H 0.5655 1.2089 0.4019 0.070 Uiso 1 1 calc R U . . .
C101 C 0.00954(15) 0.3533(4) 0.06966(14) 0.0440(9) Uani 1 1 d . . . . .
H101 H 0.0206 0.2646 0.0604 0.053 Uiso 1 1 calc R U . . .
C100 C 0.03871(12) 0.4657(4) 0.06423(13) 0.0348(8) Uani 1 1 d . . . . .
H100 H 0.0699 0.4540 0.0514 0.042 Uiso 1 1 calc R U . . .
C102 C -0.03583(14) 0.3676(4) 0.08845(15) 0.0457(10) Uani 1 1 d . . . . .
H102 H -0.0562 0.2897 0.0914 0.055 Uiso 1 1 calc R U . . .
C103 C -0.05126(12) 0.4978(4) 0.10295(15) 0.0382(8) Uani 1 1 d . . . . .
H103 H -0.0819 0.5091 0.1170 0.046 Uiso 1 1 calc R U . . .
C104 C 0.55019(13) 1.0022(5) 0.39228(16) 0.0509(11) Uani 1 1 d . . . . .
H104 H 0.5792 0.9771 0.3769 0.061 Uiso 1 1 calc R U . . .
C105 C 0.51569(14) 0.9046(4) 0.40077(13) 0.0388(8) Uani 1 1 d . . . . .
H105 H 0.5215 0.8113 0.3918 0.047 Uiso 1 1 calc R U . . .
H5 H 0.4250(11) 0.063(3) 0.3103(12) 0.020(7) Uiso 1 1 d . . . . .
H10 H 0.0759(11) 0.444(3) 0.1857(12) 0.021(8) Uiso 1 1 d . . . . .
H4 H 0.3662(12) -0.134(3) 0.3179(14) 0.034(9) Uiso 1 1 d . . . . .
H6 H 0.3996(11) 0.580(3) 0.2309(13) 0.023(8) Uiso 1 1 d . . . . .
H1 H 0.1017(11) -0.075(3) 0.2600(13) 0.026(8) Uiso 1 1 d . . . . .
H9 H 0.1345(11) 0.639(3) 0.1765(13) 0.027(8) Uiso 1 1 d . . . . .
H3 H 0.2739(10) -0.171(3) 0.2997(11) 0.014(7) Uiso 1 1 d . . . . .
H7 H 0.3209(11) 0.727(3) 0.1992(13) 0.028(8) Uiso 1 1 d . . . . .
H8 H 0.2302(10) 0.677(3) 0.1942(12) 0.018(7) Uiso 1 1 d . . . . .
H2 H 0.1792(10) -0.224(3) 0.2892(12) 0.021(8) Uiso 1 1 d . . . . .
C106 C 0.43674(17) 0.8274(6) 0.43129(18) 0.0831(18) Uani 1 1 d . . . . .
H10A H 0.4346 0.7614 0.3999 0.125 Uiso 1 1 calc R U . . .
H10B H 0.4044 0.8688 0.4331 0.125 Uiso 1 1 calc R U . . .
H10C H 0.4476 0.7799 0.4670 0.125 Uiso 1 1 calc R U . . .


_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
C95 C94 1.508(5) . ?
O5 C19 1.384(3) . ?
O5 C16 1.385(3) . ?
O3 C9 1.383(3) . ?
O3 C6 1.387(3) . ?
O4 C11 1.379(3) . ?
O4 C14 1.380(3) . ?
O2 C1 1.372(3) . ?
O2 C4 1.382(3) . ?
C1 C2 1.377(3) . ?
C1 C20 1.427(3) . ?
C10 C9 1.364(3) . ?
C10 C11 1.426(3) . ?
C10 C27 1.502(3) . ?
C5 C6 1.368(3) . ?
C5 C4 1.411(3) . ?
C16 C15 1.370(3) . ?
C16 C17 1.423(3) . ?
C7 C8 1.361(4) . ?
C7 C6 1.420(3) . ?
C4 C3 1.382(4) . ?
C19 C20 1.371(3) . ?
C19 C18 1.425(3) . ?
C9 C8 1.423(3) . ?
C18 C17 1.360(4) . ?
C12 C11 1.381(3) . ?
C12 C13 1.397(4) . ?
C3 C2 1.402(4) . ?
C14 C13 1.377(3) . ?
C14 C15 1.408(3) . ?
C20 C24 1.500(3) . ?
C30 F8 1.341(3) . ?
C30 C29 1.375(4) . ?
C30 C31 1.380(4) . ?
C29 F7 1.338(3) . ?
C29 C28 1.378(4) . ?
C32 F10 1.342(3) . ?
C32 C31 1.382(4) . ?
C32 C27 1.390(4) . ?
C26 F2 1.337(3) . ?
C26 C25 1.377(4) . ?
C26 C21 1.381(4) . ?
C31 F9 1.343(3) . ?
C27 C28 1.385(3) . ?
C21 F3 1.335(3) . ?
C21 C22 1.380(4) . ?
C28 F6 1.342(3) . ?
C22 F4 1.345(3) . ?
C22 C23 1.380(4) . ?
C25 F1 1.341(3) . ?
C25 C24 1.389(3) . ?
C23 F5 1.342(3) . ?
C23 C24 1.390(4) . ?
C36 C37 1.386(4) . ?
C36 C59 1.447(4) . ?
C36 C52 1.457(4) . ?
C47 C87 1.389(4) . ?
C47 C46 1.442(4) . ?
C47 C86 1.447(4) . ?
C44 C75 1.387(4) . ?
C44 C50 1.450(4) . ?
C44 C53 1.453(4) . ?
C37 C38 1.454(4) . ?
C37 C48 1.456(4) . ?
C35 C46 1.387(4) . ?
C35 C45 1.449(4) . ?
C35 C34 1.453(4) . ?
C43 C88 1.391(4) . ?
C43 C34 1.446(4) . ?
C43 C90 1.456(4) . ?
C42 C50 1.394(4) . ?
C42 C41 1.447(4) . ?
C42 C68 1.450(4) . ?
C45 C63 1.386(4) . ?
C45 C90 1.453(4) . ?
C39 C54 1.390(4) . ?
C39 C40 1.445(4) . ?
C39 C38 1.453(4) . ?
C41 C40 1.397(4) . ?
C41 C70 1.455(4) . ?
C34 C33 1.391(4) . ?
C33 C87 1.450(4) . ?
C33 C81 1.450(4) . ?
C40 C48 1.450(4) . ?
C38 C57 1.385(4) . ?
C46 C61 1.457(4) . ?
C50 C49 1.443(4) . ?
C52 C51 1.383(4) . ?
C52 C73 1.452(4) . ?
C53 C74 1.388(4) . ?
C53 C51 1.448(4) . ?
C49 C48 1.388(4) . ?
C49 C51 1.453(4) . ?
C66 C90 1.386(4) . ?
C66 C65 1.449(4) . ?
C66 C91 1.449(4) . ?
C56 C55 1.400(4) . ?
C56 C84 1.447(4) . ?
C56 C57 1.452(4) . ?
C65 C64 1.397(4) . ?
C65 C75 1.443(4) . ?
C69 C76 1.389(4) . ?
C69 C89 1.446(4) . ?
C69 C78 1.450(4) . ?
C60 C72 1.390(4) . ?
C60 C86 1.445(4) . ?
C60 C61 1.452(4) . ?
C68 C67 1.388(4) . ?
C68 C76 1.444(4) . ?
C58 C59 1.392(4) . ?
C58 C57 1.447(4) . ?
C58 C85 1.449(4) . ?
C59 C72 1.456(4) . ?
C61 C92 1.390(4) . ?
C70 C71 1.393(4) . ?
C70 C76 1.443(4) . ?
C62 C73 1.391(4) . ?
C62 C92 1.449(4) . ?
C62 C74 1.453(4) . ?
C63 C92 1.448(4) . ?
C63 C64 1.450(4) . ?
C55 C77 1.446(4) . ?
C55 C54 1.446(4) . ?
C71 C79 1.448(4) . ?
C71 C54 1.450(4) . ?
C64 C74 1.446(4) . ?
C67 C75 1.447(4) . ?
C67 C91 1.455(4) . ?
C73 C72 1.447(4) . ?
C80 C81 1.387(4) . ?
C80 C78 1.451(4) . ?
C80 C88 1.453(4) . ?
C83 C84 1.395(4) . ?
C83 C87 1.444(4) . ?
C83 C82 1.450(4) . ?
C82 C77 1.390(4) . ?
C82 C81 1.446(4) . ?
C77 C79 1.445(4) . ?
C86 C85 1.393(4) . ?
C88 C89 1.449(4) . ?
C89 C91 1.391(4) . ?
C78 C79 1.391(4) . ?
C84 C85 1.448(4) . ?
C93 C103 1.379(4) . ?
C93 C94 1.386(4) . ?
C94 C100 1.374(4) . ?
C98 C105 1.366(5) . ?
C98 C99 1.366(5) . ?
C98 C106 1.508(5) . ?
C97 C99 1.337(6) . ?
C97 C96 1.394(6) . ?
C96 C104 1.403(6) . ?
C101 C100 1.371(5) . ?
C101 C102 1.382(6) . ?
C102 C103 1.392(5) . ?
C104 C105 1.374(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
C19 O5 C16 106.69(18) . . ?
C9 O3 C6 107.20(18) . . ?
C11 O4 C14 106.13(18) . . ?
C1 O2 C4 106.56(18) . . ?
O2 C1 C2 110.2(2) . . ?
O2 C1 C20 121.1(2) . . ?
C2 C1 C20 128.7(2) . . ?
C9 C10 C11 130.1(2) . . ?
C9 C10 C27 116.0(2) . . ?
C11 C10 C27 113.9(2) . . ?
C6 C5 C4 132.6(2) . . ?
C15 C16 O5 123.5(2) . . ?
C15 C16 C17 127.3(2) . . ?
O5 C16 C17 109.2(2) . . ?
C8 C7 C6 107.6(2) . . ?
C5 C6 O3 123.9(2) . . ?
C5 C6 C7 127.3(2) . . ?
O3 C6 C7 108.7(2) . . ?
O2 C4 C3 109.2(2) . . ?
O2 C4 C5 123.1(2) . . ?
C3 C4 C5 127.6(2) . . ?
C20 C19 O5 122.7(2) . . ?
C20 C19 C18 128.4(2) . . ?
O5 C19 C18 108.9(2) . . ?
C10 C9 O3 122.8(2) . . ?
C10 C9 C8 128.7(2) . . ?
O3 C9 C8 108.5(2) . . ?
C17 C18 C19 107.8(2) . . ?
C11 C12 C13 106.9(2) . . ?
C7 C8 C9 107.9(2) . . ?
C4 C3 C2 107.3(2) . . ?
C1 C2 C3 106.7(2) . . ?
C13 C14 O4 109.9(2) . . ?
C13 C14 C15 127.7(2) . . ?
O4 C14 C15 122.4(2) . . ?
C19 C20 C1 129.9(2) . . ?
C19 C20 C24 115.6(2) . . ?
C1 C20 C24 114.4(2) . . ?
O4 C11 C12 109.9(2) . . ?
O4 C11 C10 121.1(2) . . ?
C12 C11 C10 129.0(2) . . ?
C16 C15 C14 133.0(2) . . ?
C14 C13 C12 107.2(2) . . ?
C18 C17 C16 107.4(2) . . ?
F8 C30 C29 120.7(2) . . ?
F8 C30 C31 119.3(2) . . ?
C29 C30 C31 120.0(2) . . ?
F7 C29 C30 120.3(2) . . ?
F7 C29 C28 120.2(2) . . ?
C30 C29 C28 119.5(2) . . ?
F10 C32 C31 118.2(2) . . ?
F10 C32 C27 119.7(2) . . ?
C31 C32 C27 122.2(2) . . ?
F2 C26 C25 120.1(2) . . ?
F2 C26 C21 120.2(2) . . ?
C25 C26 C21 119.6(2) . . ?
F9 C31 C30 120.1(2) . . ?
F9 C31 C32 120.5(2) . . ?
C30 C31 C32 119.4(2) . . ?
C28 C27 C32 116.4(2) . . ?
C28 C27 C10 122.4(2) . . ?
C32 C27 C10 121.1(2) . . ?
F3 C21 C22 119.9(2) . . ?
F3 C21 C26 120.5(2) . . ?
C22 C21 C26 119.6(2) . . ?
F6 C28 C29 117.6(2) . . ?
F6 C28 C27 119.9(2) . . ?
C29 C28 C27 122.5(2) . . ?
F4 C22 C23 120.3(2) . . ?
F4 C22 C21 119.9(2) . . ?
C23 C22 C21 119.7(2) . . ?
F1 C25 C26 117.5(2) . . ?
F1 C25 C24 119.9(2) . . ?
C26 C25 C24 122.5(2) . . ?
F5 C23 C22 118.2(2) . . ?
F5 C23 C24 119.5(2) . . ?
C22 C23 C24 122.3(2) . . ?
C25 C24 C23 116.3(2) . . ?
C25 C24 C20 122.2(2) . . ?
C23 C24 C20 121.6(2) . . ?
C37 C36 C59 120.3(2) . . ?
C37 C36 C52 119.5(3) . . ?
C59 C36 C52 108.1(2) . . ?
C87 C47 C46 120.1(2) . . ?
C87 C47 C86 119.5(2) . . ?
C46 C47 C86 108.5(2) . . ?
C75 C44 C50 120.2(2) . . ?
C75 C44 C53 119.6(2) . . ?
C50 C44 C53 107.6(2) . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 C48 120.4(3) . . ?
C38 C37 C48 107.8(2) . . ?
C46 C35 C45 120.0(3) . . ?
C46 C35 C34 119.7(3) . . ?
C45 C35 C34 107.7(2) . . ?
C88 C43 C34 120.3(3) . . ?
C88 C43 C90 119.8(2) . . ?
C34 C43 C90 108.0(2) . . ?
C50 C42 C41 120.0(3) . . ?
C50 C42 C68 120.0(2) . . ?
C41 C42 C68 108.1(2) . . ?
C63 C45 C35 120.3(3) . . ?
C63 C45 C90 120.0(2) . . ?
C35 C45 C90 108.3(2) . . ?
C54 C39 C40 120.2(3) . . ?
C54 C39 C38 119.8(3) . . ?
C40 C39 C38 108.2(2) . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 C70 119.8(3) . . ?
C42 C41 C70 107.8(2) . . ?
C33 C34 C43 120.0(2) . . ?
C33 C34 C35 119.5(2) . . ?
C43 C34 C35 108.3(2) . . ?
C34 C33 C87 120.6(2) . . ?
C34 C33 C81 119.8(3) . . ?
C87 C33 C81 107.9(2) . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 C48 119.5(3) . . ?
C39 C40 C48 108.2(2) . . ?
C57 C38 C39 120.1(3) . . ?
C57 C38 C37 120.0(3) . . ?
C39 C38 C37 107.8(3) . . ?
C35 C46 C47 120.6(2) . . ?
C35 C46 C61 119.8(3) . . ?
C47 C46 C61 107.9(2) . . ?
C42 C50 C49 119.7(3) . . ?
C42 C50 C44 119.7(2) . . ?
C49 C50 C44 108.4(2) . . ?
C51 C52 C73 120.2(2) . . ?
C51 C52 C36 120.4(2) . . ?
C73 C52 C36 107.9(2) . . ?
C74 C53 C51 119.9(3) . . ?
C74 C53 C44 120.3(2) . . ?
C51 C53 C44 108.1(2) . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 C51 120.2(3) . . ?
C50 C49 C51 107.9(2) . . ?
C52 C51 C53 120.3(2) . . ?
C52 C51 C49 119.8(2) . . ?
C53 C51 C49 108.0(2) . . ?
C49 C48 C40 120.1(3) . . ?
C49 C48 C37 119.7(3) . . ?
C40 C48 C37 107.9(2) . . ?
C90 C66 C65 120.4(2) . . ?
C90 C66 C91 120.0(3) . . ?
C65 C66 C91 107.8(2) . . ?
C55 C56 C84 120.1(2) . . ?
C55 C56 C57 119.5(2) . . ?
C84 C56 C57 107.9(2) . . ?
C64 C65 C75 119.8(2) . . ?
C64 C65 C66 119.6(2) . . ?
C75 C65 C66 108.4(2) . . ?
C76 C69 C89 120.0(2) . . ?
C76 C69 C78 119.6(3) . . ?
C89 C69 C78 108.6(2) . . ?
C72 C60 C86 120.2(2) . . ?
C72 C60 C61 119.6(2) . . ?
C86 C60 C61 108.4(2) . . ?
C67 C68 C76 120.5(2) . . ?
C67 C68 C42 119.9(2) . . ?
C76 C68 C42 107.9(2) . . ?
C59 C58 C57 119.9(2) . . ?
C59 C58 C85 119.9(2) . . ?
C57 C58 C85 108.0(2) . . ?
C58 C59 C36 119.9(2) . . ?
C58 C59 C72 120.1(2) . . ?
C36 C59 C72 107.8(2) . . ?
C92 C61 C60 120.3(2) . . ?
C92 C61 C46 120.0(3) . . ?
C60 C61 C46 107.4(2) . . ?
C38 C57 C58 120.1(2) . . ?
C38 C57 C56 120.3(2) . . ?
C58 C57 C56 107.9(2) . . ?
C71 C70 C76 120.5(3) . . ?
C71 C70 C41 119.7(3) . . ?
C76 C70 C41 107.8(2) . . ?
C73 C62 C92 119.9(2) . . ?
C73 C62 C74 120.1(2) . . ?
C92 C62 C74 107.5(2) . . ?
C45 C63 C92 119.9(3) . . ?
C45 C63 C64 120.0(2) . . ?
C92 C63 C64 107.8(2) . . ?
C56 C55 C77 119.8(2) . . ?
C56 C55 C54 120.1(2) . . ?
C77 C55 C54 108.3(2) . . ?
C70 C71 C79 119.8(3) . . ?
C70 C71 C54 120.3(3) . . ?
C79 C71 C54 107.9(2) . . ?
C65 C64 C74 120.0(2) . . ?
C65 C64 C63 120.1(2) . . ?
C74 C64 C63 108.0(2) . . ?
C39 C54 C55 120.2(3) . . ?
C39 C54 C71 119.8(3) . . ?
C55 C54 C71 107.8(2) . . ?
C68 C67 C75 120.1(2) . . ?
C68 C67 C91 119.9(2) . . ?
C75 C67 C91 107.8(2) . . ?
C53 C74 C64 119.9(2) . . ?
C53 C74 C62 120.0(3) . . ?
C64 C74 C62 108.2(2) . . ?
C62 C73 C72 120.2(2) . . ?
C62 C73 C52 119.6(2) . . ?
C72 C73 C52 108.0(2) . . ?
C44 C75 C65 120.5(2) . . ?
C44 C75 C67 120.0(2) . . ?
C65 C75 C67 108.1(2) . . ?
C60 C72 C73 120.1(2) . . ?
C60 C72 C59 119.7(2) . . ?
C73 C72 C59 108.2(2) . . ?
C69 C76 C70 120.0(3) . . ?
C69 C76 C68 119.8(2) . . ?
C70 C76 C68 108.4(2) . . ?
C81 C80 C78 120.1(3) . . ?
C81 C80 C88 119.9(2) . . ?
C78 C80 C88 107.8(2) . . ?
C84 C83 C87 120.1(2) . . ?
C84 C83 C82 119.6(2) . . ?
C87 C83 C82 108.2(2) . . ?
C77 C82 C81 119.7(3) . . ?
C77 C82 C83 120.5(2) . . ?
C81 C82 C83 107.8(2) . . ?
C82 C77 C79 120.2(3) . . ?
C82 C77 C55 119.9(2) . . ?
C79 C77 C55 107.8(2) . . ?
C85 C86 C60 120.2(2) . . ?
C85 C86 C47 120.6(2) . . ?
C60 C86 C47 107.8(2) . . ?
C43 C88 C89 119.9(2) . . ?
C43 C88 C80 119.7(3) . . ?
C89 C88 C80 108.3(2) . . ?
C80 C81 C82 120.2(2) . . ?
C80 C81 C33 120.3(3) . . ?
C82 C81 C33 108.1(2) . . ?
C47 C87 C83 120.3(2) . . ?
C47 C87 C33 119.5(2) . . ?
C83 C87 C33 107.9(2) . . ?
C91 C89 C69 120.4(2) . . ?
C91 C89 C88 120.2(2) . . ?
C69 C89 C88 107.6(2) . . ?
C79 C78 C69 120.6(3) . . ?
C79 C78 C80 119.7(3) . . ?
C69 C78 C80 107.7(2) . . ?
C83 C84 C56 120.0(2) . . ?
C83 C84 C85 119.9(2) . . ?
C56 C84 C85 108.1(2) . . ?
C78 C79 C77 120.1(3) . . ?
C78 C79 C71 119.6(3) . . ?
C77 C79 C71 108.2(2) . . ?
C86 C85 C84 119.6(2) . . ?
C86 C85 C58 120.0(2) . . ?
C84 C85 C58 108.0(2) . . ?
C66 C90 C45 120.0(2) . . ?
C66 C90 C43 120.1(2) . . ?
C45 C90 C43 107.7(2) . . ?
C89 C91 C66 119.9(2) . . ?
C89 C91 C67 119.4(2) . . ?
C66 C91 C67 107.9(2) . . ?
C61 C92 C63 120.0(3) . . ?
C61 C92 C62 119.8(3) . . ?
C63 C92 C62 108.4(2) . . ?
C103 C93 C94 121.1(3) . . ?
C100 C94 C93 118.8(3) . . ?
C100 C94 C95 121.2(3) . . ?
C93 C94 C95 120.1(3) . . ?
C105 C98 C99 118.7(3) . . ?
C105 C98 C106 119.7(4) . . ?
C99 C98 C106 121.6(4) . . ?
C99 C97 C96 121.2(4) . . ?
C97 C99 C98 121.6(4) . . ?
C97 C96 C104 117.8(3) . . ?
C100 C101 C102 120.7(3) . . ?
C101 C100 C94 120.8(3) . . ?
C101 C102 C103 119.1(3) . . ?
C93 C103 C102 119.5(3) . . ?
C105 C104 C96 119.2(4) . . ?
C98 C105 C104 121.6(3) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6

