# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C32 H16 F2 N2, 2 (C2H12S2O2)'
_chemical_formula_sum            'C34 H28 F12 N2 O2 S2'
_chemical_formula_weight         788.70

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P 21/a'

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

_cell_length_a                   9.4849(8)
_cell_length_b                   18.4276(16)
_cell_length_c                   19.2588(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1781(15)
_cell_angle_gamma                90.00
_cell_volume                     3363.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    14285
_cell_measurement_theta_min      2.4509
_cell_measurement_theta_max      30.2463

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1960
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.0400
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9073

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26676
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7632
_reflns_number_gt                6010
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.5469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7632
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37406(17) 0.83703(9) 1.31416(9) 0.0208(3) Uani 1 1 d . . .
H1 H 0.3105 0.7973 1.3160 0.025 Uiso 1 1 calc R . .
C2 C 0.42285(18) 0.86959(9) 1.37511(9) 0.0215(3) Uani 1 1 d . . .
C3 C 0.51508(17) 0.92836(9) 1.37437(9) 0.0221(4) Uani 1 1 d . . .
H3 H 0.5482 0.9507 1.4164 0.027 Uiso 1 1 calc R . .
C4 C 0.55731(17) 0.95342(9) 1.31026(9) 0.0208(3) Uani 1 1 d . . .
C5 C 0.51003(17) 0.92135(9) 1.24850(9) 0.0193(3) Uani 1 1 d . . .
H5 H 0.5404 0.9396 1.2054 0.023 Uiso 1 1 calc R . .
C6 C 0.41767(17) 0.86215(9) 1.24954(8) 0.0187(3) Uani 1 1 d . . .
C7 C 0.35988(17) 0.82908(9) 1.18553(8) 0.0192(3) Uani 1 1 d . . .
C8 C 0.24015(18) 0.78750(9) 1.17435(9) 0.0236(4) Uani 1 1 d . . .
H8 H 0.1797 0.7703 1.2090 0.028 Uiso 1 1 calc R . .
C9 C 0.22368(18) 0.77512(10) 1.10224(9) 0.0238(4) Uani 1 1 d . . .
H9 H 0.1497 0.7483 1.0796 0.029 Uiso 1 1 calc R . .
C10 C 0.33426(17) 0.80892(9) 1.07017(9) 0.0195(3) Uani 1 1 d . . .
N1 N 0.41676(14) 0.84127(7) 1.12182(7) 0.0179(3) Uani 1 1 d . . .
H1N H 0.4944 0.8661 1.1151 0.022 Uiso 1 1 calc R . .
C11 C 0.36590(17) 0.81261(9) 0.99634(9) 0.0195(3) Uani 1 1 d . . .
C12 C 0.29048(19) 0.76889(9) 0.94814(9) 0.0240(4) Uani 1 1 d . . .
H12 H 0.2193 0.7371 0.9635 0.029 Uiso 1 1 calc R . .
C13 C 0.31938(19) 0.77197(10) 0.87823(9) 0.0267(4) Uani 1 1 d . . .
H13 H 0.2683 0.7418 0.8461 0.032 Uiso 1 1 calc R . .
C14 C 0.42228(18) 0.81868(9) 0.85434(9) 0.0227(4) Uani 1 1 d . . .
H14 H 0.4410 0.8202 0.8063 0.027 Uiso 1 1 calc R . .
C15 C 0.49807(17) 0.86333(9) 0.90107(8) 0.0183(3) Uani 1 1 d . . .
C16 C 0.46900(17) 0.85922(9) 0.97205(8) 0.0186(3) Uani 1 1 d . . .
H16 H 0.5208 0.8889 1.0042 0.022 Uiso 1 1 calc R . .
C17 C 0.60261(17) 0.91542(9) 0.87867(8) 0.0182(3) Uani 1 1 d . . .
N2 N 0.65796(14) 0.91487(7) 0.81362(7) 0.0184(3) Uani 1 1 d . . .
H2N H 0.6389 0.8821 0.7814 0.022 Uiso 1 1 calc R . .
C18 C 0.65910(17) 0.97538(9) 0.91352(9) 0.0195(3) Uani 1 1 d . . .
H18 H 0.6399 0.9898 0.9596 0.023 Uiso 1 1 calc R . .
C19 C 0.74991(16) 1.01104(9) 0.86840(8) 0.0189(3) Uani 1 1 d . . .
H19 H 0.8033 1.0536 0.8787 0.023 Uiso 1 1 calc R . .
C20 C 0.74736(16) 0.97282(9) 0.80634(8) 0.0177(3) Uani 1 1 d . . .
C21 C 0.81065(16) 0.99139(9) 0.74092(8) 0.0182(3) Uani 1 1 d . . .
C22 C 0.77421(17) 0.95484(9) 0.67939(9) 0.0198(3) Uani 1 1 d . . .
H22 H 0.7110 0.9149 0.6802 0.024 Uiso 1 1 calc R . .
C23 C 0.82960(17) 0.97637(9) 0.61680(9) 0.0210(3) Uani 1 1 d . . .
C24 C 0.92067(17) 1.03483(10) 0.61315(9) 0.0222(4) Uani 1 1 d . . .
H24 H 0.9570 1.0496 0.5701 0.027 Uiso 1 1 calc R . .
C25 C 0.7903(2) 0.93399(10) 0.55252(9) 0.0279(4) Uani 1 1 d . . .
C26 C 0.90432(17) 1.05008(9) 0.73738(9) 0.0201(3) Uani 1 1 d . . .
H26 H 0.9317 1.0756 0.7786 0.024 Uiso 1 1 calc R . .
C27 C 0.3794(2) 0.84027(10) 1.44390(9) 0.0278(4) Uani 1 1 d . . .
F1 F 0.35959(14) 0.89307(6) 1.49050(6) 0.0394(3) Uani 1 1 d . . .
F2 F 0.47653(13) 0.79597(6) 1.47283(6) 0.0406(3) Uani 1 1 d . . .
F3 F 0.25908(13) 0.80247(8) 1.43880(6) 0.0469(3) Uani 1 1 d . . .
C28 C 0.64973(18) 1.01900(10) 1.30841(9) 0.0241(4) Uani 1 1 d . . .
F4 F 0.75203(12) 1.01914(6) 1.35762(7) 0.0424(3) Uani 1 1 d . . .
F5 F 0.57794(13) 1.08058(6) 1.31771(8) 0.0485(4) Uani 1 1 d . . .
F6 F 0.71205(16) 1.02758(8) 1.24832(7) 0.0585(4) Uani 1 1 d . . .
C29 C 0.95723(17) 1.07116(9) 0.67438(9) 0.0216(3) Uani 1 1 d . . .
F7 F 0.81213(13) 0.97037(7) 0.49437(5) 0.0378(3) Uani 1 1 d . . .
F8 F 0.65548(14) 0.91410(9) 0.54995(6) 0.0547(4) Uani 1 1 d . . .
F9 F 0.86591(17) 0.87279(7) 0.54869(7) 0.0578(4) Uani 1 1 d . . .
C30 C 1.04934(19) 1.13735(10) 0.67246(9) 0.0258(4) Uani 1 1 d . . .
F10A F 0.9739(6) 1.1967(3) 0.6805(6) 0.0499(14) Uani 0.81(5) 1 d P . .
F10B F 0.978(3) 1.2003(14) 0.664(3) 0.062(7) Uani 0.19(5) 1 d P . .
F11A F 1.1143(8) 1.1442(3) 0.6134(2) 0.0513(13) Uani 0.81(4) 1 d P . .
F11B F 1.142(4) 1.1400(15) 0.625(2) 0.085(9) Uani 0.19(4) 1 d P . .
F12A F 1.1509(7) 1.1370(5) 0.7207(6) 0.0510(17) Uani 0.73(5) 1 d P . .
F12B F 1.125(5) 1.149(2) 0.7318(18) 0.077(7) Uani 0.27(5) 1 d P . .
S1 S 0.31427(4) 0.55967(3) 0.11470(2) 0.02552(12) Uani 1 1 d . . .
O1 O 0.15928(12) 0.56822(7) 0.09694(6) 0.0283(3) Uani 1 1 d . . .
C31 C 0.40382(19) 0.60469(11) 0.04712(11) 0.0318(4) Uani 1 1 d . . .
H31A H 0.3655 0.5881 0.0019 0.048 Uiso 1 1 calc R . .
H31B H 0.5048 0.5934 0.0512 0.048 Uiso 1 1 calc R . .
H31C H 0.3903 0.6572 0.0512 0.048 Uiso 1 1 calc R . .
C32 C 0.3558(2) 0.46840(10) 0.09193(11) 0.0319(4) Uani 1 1 d . . .
H32A H 0.3045 0.4348 0.1213 0.048 Uiso 1 1 calc R . .
H32B H 0.4575 0.4604 0.0989 0.048 Uiso 1 1 calc R . .
H32C H 0.3283 0.4599 0.0430 0.048 Uiso 1 1 calc R . .
S2A S 0.42933(7) 0.25382(4) 0.32437(4) 0.0286(2) Uani 0.6575(17) 1 d P . .
S2B S 0.32151(14) 0.27843(7) 0.29913(7) 0.0260(4) Uani 0.3425(17) 1 d P . .
O2 O 0.34469(17) 0.20235(7) 0.28300(7) 0.0380(4) Uani 1 1 d . . .
C33 C 0.3292(3) 0.28818(14) 0.39109(12) 0.0435(5) Uani 1 1 d . . .
H33A H 0.242(3) 0.3073(15) 0.3704(15) 0.065 Uiso 1 1 d . . .
H33B H 0.364(3) 0.3272(16) 0.4101(15) 0.065 Uiso 1 1 d . . .
H33C H 0.295(3) 0.2486(15) 0.4214(15) 0.065 Uiso 1 1 d . . .
C34 C 0.4479(3) 0.33358(12) 0.27303(14) 0.0425(5) Uani 1 1 d . . .
H34A H 0.488(3) 0.3248(15) 0.2297(16) 0.064 Uiso 1 1 d . . .
H34B H 0.472(3) 0.3785(16) 0.2968(14) 0.064 Uiso 1 1 d . . .
H34C H 0.341(3) 0.3492(14) 0.2572(14) 0.064 Uiso 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 C2 1.382(2) . ?
C1 C6 1.405(2) . ?
C2 C3 1.393(2) . ?
C2 C27 1.503(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.387(2) . ?
C4 C28 1.494(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.463(2) . ?
C7 N1 1.377(2) . ?
C7 C8 1.380(2) . ?
C8 C9 1.410(2) . ?
C9 C10 1.385(2) . ?
C10 N1 1.378(2) . ?
C10 C11 1.466(2) . ?
C11 C16 1.396(2) . ?
C11 C12 1.404(2) . ?
C12 C13 1.385(2) . ?
C13 C14 1.392(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.407(2) . ?
C15 C17 1.457(2) . ?
C17 N2 1.377(2) . ?
C17 C18 1.390(2) . ?
N2 C20 1.374(2) . ?
C18 C19 1.409(2) . ?
C19 C20 1.387(2) . ?
C20 C21 1.457(2) . ?
C21 C22 1.395(2) . ?
C21 C26 1.403(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.384(2) . ?
C23 C25 1.499(2) . ?
C24 C29 1.389(2) . ?
C25 F7 1.328(2) . ?
C25 F8 1.330(2) . ?
C25 F9 1.340(2) . ?
C26 C29 1.386(2) . ?
C27 F2 1.336(2) . ?
C27 F3 1.338(2) . ?
C27 F1 1.342(2) . ?
C28 F6 1.329(2) . ?
C28 F4 1.330(2) . ?
C28 F5 1.339(2) . ?
C29 C30 1.502(2) . ?
C30 F11B 1.30(2) . ?
C30 F12A 1.313(8) . ?
C30 F11A 1.319(4) . ?
C30 F10A 1.320(5) . ?
C30 F12B 1.34(2) . ?
C30 F10B 1.35(2) . ?
S1 O1 1.5049(12) . ?
S1 C31 1.785(2) . ?
S1 C32 1.7858(19) . ?
S2A S2B 1.2042(15) . ?
S2A O2 1.4595(16) . ?
S2A C33 1.745(2) . ?
S2A C34 1.784(2) . ?
S2B O2 1.4544(19) . ?
S2B C34 1.664(3) . ?
S2B C33 1.779(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.59(16) . . ?
C1 C2 C3 121.27(16) . . ?
C1 C2 C27 119.90(16) . . ?
C3 C2 C27 118.80(16) . . ?
C4 C3 C2 117.99(16) . . ?
C5 C4 C3 121.66(16) . . ?
C5 C4 C28 119.67(15) . . ?
C3 C4 C28 118.59(15) . . ?
C4 C5 C6 120.12(15) . . ?
C5 C6 C1 118.36(15) . . ?
C5 C6 C7 121.82(15) . . ?
C1 C6 C7 119.72(15) . . ?
N1 C7 C8 107.43(14) . . ?
N1 C7 C6 122.39(14) . . ?
C8 C7 C6 129.97(15) . . ?
C7 C8 C9 107.64(15) . . ?
C10 C9 C8 108.00(15) . . ?
N1 C10 C9 106.95(14) . . ?
N1 C10 C11 123.28(14) . . ?
C9 C10 C11 129.78(16) . . ?
C7 N1 C10 109.97(13) . . ?
C16 C11 C12 118.52(15) . . ?
C16 C11 C10 121.71(15) . . ?
C12 C11 C10 119.77(15) . . ?
C13 C12 C11 120.28(16) . . ?
C12 C13 C14 120.89(16) . . ?
C13 C14 C15 120.06(16) . . ?
C14 C15 C16 118.61(15) . . ?
C14 C15 C17 122.42(15) . . ?
C16 C15 C17 118.94(14) . . ?
C11 C16 C15 121.64(15) . . ?
N2 C17 C18 106.98(14) . . ?
N2 C17 C15 123.50(14) . . ?
C18 C17 C15 129.42(15) . . ?
C20 N2 C17 110.20(13) . . ?
C17 C18 C19 107.84(15) . . ?
C20 C19 C18 107.68(14) . . ?
N2 C20 C19 107.30(14) . . ?
N2 C20 C21 123.16(14) . . ?
C19 C20 C21 129.19(15) . . ?
C22 C21 C26 117.88(15) . . ?
C22 C21 C20 121.62(15) . . ?
C26 C21 C20 120.38(15) . . ?
C23 C22 C21 120.59(16) . . ?
C24 C23 C22 121.53(16) . . ?
C24 C23 C25 119.97(15) . . ?
C22 C23 C25 118.49(15) . . ?
C23 C24 C29 117.92(15) . . ?
F7 C25 F8 106.74(16) . . ?
F7 C25 F9 106.12(15) . . ?
F8 C25 F9 106.37(17) . . ?
F7 C25 C23 113.06(15) . . ?
F8 C25 C23 112.52(15) . . ?
F9 C25 C23 111.56(15) . . ?
C29 C26 C21 120.64(16) . . ?
F2 C27 F3 106.57(16) . . ?
F2 C27 F1 106.03(15) . . ?
F3 C27 F1 106.59(15) . . ?
F2 C27 C2 112.31(15) . . ?
F3 C27 C2 112.59(15) . . ?
F1 C27 C2 112.28(15) . . ?
F6 C28 F4 106.48(15) . . ?
F6 C28 F5 105.14(15) . . ?
F4 C28 F5 105.30(15) . . ?
F6 C28 C4 113.44(15) . . ?
F4 C28 C4 113.40(15) . . ?
F5 C28 C4 112.36(14) . . ?
C26 C29 C24 121.42(16) . . ?
C26 C29 C30 118.66(16) . . ?
C24 C29 C30 119.83(15) . . ?
F11B C30 F12A 90(3) . . ?
F11B C30 F11A 15(2) . . ?
F12A C30 F11A 104.9(6) . . ?
F11B C30 F10A 115.8(16) . . ?
F12A C30 F10A 107.9(6) . . ?
F11A C30 F10A 107.1(6) . . ?
F11B C30 F12B 104(3) . . ?
F12A C30 F12B 17(3) . . ?
F11A C30 F12B 118(2) . . ?
F10A C30 F12B 92(3) . . ?
F11B C30 F10B 103(3) . . ?
F12A C30 F10B 116.3(16) . . ?
F11A C30 F10B 93(2) . . ?
F10A C30 F10B 14(2) . . ?
F12B C30 F10B 102(3) . . ?
F11B C30 C29 117.2(13) . . ?
F12A C30 C29 113.0(4) . . ?
F11A C30 C29 113.0(3) . . ?
F10A C30 C29 110.6(3) . . ?
F12B C30 C29 113.7(9) . . ?
F10B C30 C29 114.2(12) . . ?
O1 S1 C31 105.86(8) . . ?
O1 S1 C32 105.41(8) . . ?
C31 S1 C32 98.22(10) . . ?
S2B S2A O2 65.37(9) . . ?
S2B S2A C33 71.53(12) . . ?
O2 S2A C33 109.53(12) . . ?
S2B S2A C34 64.29(11) . . ?
O2 S2A C34 107.26(11) . . ?
C33 S2A C34 100.20(13) . . ?
S2A S2B O2 65.81(10) . . ?
S2A S2B C34 75.01(12) . . ?
O2 S2B C34 114.06(14) . . ?
S2A S2B C33 68.52(11) . . ?
O2 S2B C33 108.01(13) . . ?
C34 S2B C33 103.66(15) . . ?
S2B O2 S2A 48.82(7) . . ?
S2A C33 S2B 39.94(7) . . ?
S2B C34 S2A 40.70(7) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 975509'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H55 F12 N3 O2'
_chemical_formula_weight         933.95

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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1963(19)
_cell_length_b                   22.354(3)
_cell_length_c                   24.519(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.389(2)
_cell_angle_gamma                90
_cell_volume                     9347(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.20

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Clear white'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            79875
_diffrn_reflns_av_unetI/netI     0.1832
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         27.233
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             20016
_reflns_number_gt                8961
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+25.7223P] 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         20016
_refine_ls_number_parameters     1206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2555
_refine_ls_R_factor_gt           0.1229
_refine_ls_wR_factor_ref         0.2581
_refine_ls_wR_factor_gt          0.2082
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
F1A F 0.5092(6) 0.9340(4) 0.0397(7) 0.111(4) Uani 0.81(3) 1 d . . P . .
F1B F 0.530(3) 0.9191(18) 0.013(3) 0.111(4) Uani 0.19(3) 1 d . . P . .
F2 F 0.5826(2) 0.44647(16) 0.07748(14) 0.0440(9) Uani 1 1 d . . . . .
F3 F 0.6272(2) 0.50214(14) -0.19141(14) 0.0437(9) Uani 1 1 d . . . . .
F4 F 0.6145(3) 0.53564(15) 0.05679(15) 0.0645(13) Uani 1 1 d . . . . .
F5 F 0.7025(2) 0.47262(14) 0.08787(13) 0.0396(9) Uani 1 1 d . . . . .
F6 F 0.2598(2) 0.99441(15) -0.14183(15) 0.0531(11) Uani 1 1 d . . . . .
F7 F 0.3649(3) 1.04550(16) -0.55332(15) 0.0682(13) Uani 1 1 d . . . . .
F8 F 0.5801(3) 0.56544(13) -0.13872(15) 0.0580(12) Uani 1 1 d . . . . .
F9 F 0.4126(2) 0.9609(2) -0.57348(15) 0.0612(12) Uani 1 1 d . . . . .
F10 F 0.7450(3) 0.48345(18) -0.36897(17) 0.0814(16) Uani 1 1 d . . . . .
F11 F 0.5143(3) 0.40962(19) -0.56247(18) 0.0832(16) Uani 1 1 d . . . . .
F12 F 0.2856(2) 1.03005(14) -0.06018(16) 0.0551(11) Uani 1 1 d . . . . .
F13 F 0.2899(2) 0.97595(14) -0.58763(13) 0.0391(9) Uani 1 1 d . . . . .
F14A F 0.458(3) 0.363(6) -0.514(5) 0.15(5) Uani 0.21(5) 1 d . . P . .
F14B F 0.4778(8) 0.3244(8) -0.5346(3) 0.069(5) Uani 0.79(5) 1 d . . P . .
F15 F 0.3748(2) 1.0130(2) -0.31145(17) 0.0733(14) Uani 1 1 d . . . . .
F17 F 0.7168(3) 0.51722(16) -0.45079(18) 0.0726(14) Uani 1 1 d . . . . .
F18 F 0.4576(3) 1.04977(17) -0.35874(16) 0.0753(15) Uani 1 1 d . . . . .
F19 F 0.1853(2) 0.97442(15) -0.08031(16) 0.0487(10) Uani 1 1 d . . . . .
F22 F 0.8189(3) 0.46521(19) -0.4304(2) 0.0796(15) Uani 1 1 d . . . . .
F23 F 0.5125(2) 0.48976(16) -0.16939(15) 0.0499(10) Uani 1 1 d . . . . .
F24A F 0.5509(12) 0.861(2) 0.0033(13) 0.136(12) Uani 0.54(5) 1 d . . P . .
F24B F 0.5344(16) 0.8382(7) 0.0203(12) 0.085(10) Uani 0.46(5) 1 d . . P . .
F25 F 0.4776(3) 0.96587(18) -0.32177(17) 0.0719(14) Uani 1 1 d . . . . .
F26 F 0.5627(4) 0.3264(3) -0.5857(2) 0.109(2) Uani 1 1 d . . . . .
F27 F 0.4730(4) 0.8573(4) 0.0704(2) 0.137(3) Uani 1 1 d . . . . .
O1 O 0.2174(2) 0.13508(14) 0.28281(15) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.7841(2) 0.63326(14) 0.21957(15) 0.0222(9) Uani 1 1 d . . . . .
O3 O 0.6949(2) 0.64029(14) 0.27774(15) 0.0233(9) Uani 1 1 d . . . . .
O4 O 0.29843(19) 0.14471(14) 0.21915(15) 0.0207(8) Uani 1 1 d . . . . .
N1 N 0.2722(2) 0.76368(16) -0.16962(17) 0.0178(10) Uani 1 1 d . . . . .
H1 H 0.2520 0.7941 -0.1877 0.021 Uiso 1 1 calc R U . . .
N2 N 0.2578(2) 0.80365(17) -0.38123(18) 0.0201(10) Uani 1 1 d . . . . .
H2 H 0.2689 0.8216 -0.3502 0.024 Uiso 1 1 calc R U . . .
N3 N 0.7291(2) 0.25562(17) -0.33168(17) 0.0195(10) Uani 1 1 d . . . . .
H3 H 0.7467 0.2869 -0.3138 0.023 Uiso 1 1 calc R U . . .
N4 N 0.7345(2) 0.30009(16) -0.11898(18) 0.0174(10) Uani 1 1 d . . . . .
H4 H 0.7276 0.3193 -0.1496 0.021 Uiso 1 1 calc R U . . .
N5 N 0.0033(3) 0.23387(19) 0.2266(2) 0.0277(11) Uani 1 1 d . . . . .
N6 N 0.4999(2) 0.23209(18) 0.23872(19) 0.0237(11) Uani 1 1 d . . . . .
C1 C 0.7824(3) 0.2054(2) -0.1577(2) 0.0195(12) Uani 1 1 d . . . . .
C2 C 0.2304(3) 0.6892(2) -0.2429(2) 0.0209(12) Uani 1 1 d . . . . .
C4 C 0.3539(4) 0.9862(3) -0.5516(3) 0.0334(15) Uani 1 1 d . . . . .
C5 C 0.5372(6) 0.3558(3) -0.5424(3) 0.064(2) Uani 1 1 d . . . . .
C6 C 0.0563(3) 0.2882(2) 0.2286(3) 0.0320(15) Uani 1 1 d . . . . .
H6A H 0.0801 0.2896 0.1948 0.038 Uiso 1 1 calc R U . . .
H6B H 0.0982 0.2832 0.2587 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2711(3) 0.1161(2) 0.2574(2) 0.0202(12) Uani 1 1 d . . . . .
C8 C 0.4207(4) 1.0000(2) -0.3479(3) 0.0336(15) Uani 1 1 d . . . . .
C9 C 0.4395(3) 0.2535(2) 0.1921(2) 0.0230(13) Uani 1 1 d . . . . .
H9A H 0.4027 0.2212 0.1824 0.028 Uiso 1 1 calc R U . . .
H9B H 0.4104 0.2863 0.2057 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3801(3) 0.9701(2) -0.3984(2) 0.0223(13) Uani 1 1 d . . . . .
C11 C 0.8208(3) 0.1503(2) -0.1477(2) 0.0221(13) Uani 1 1 d . . . . .
H11 H 0.8388 0.1391 -0.1118 0.026 Uiso 1 1 calc R U . . .
C12 C 0.3466(3) 0.9640(2) -0.4956(2) 0.0232(13) Uani 1 1 d . . . . .
C13 C 0.3163(3) 0.7662(2) -0.1185(2) 0.0199(12) Uani 1 1 d . . . . .
C14 C 0.2652(3) 0.7052(2) -0.1873(2) 0.0177(12) Uani 1 1 d . . . . .
C15 C 0.7272(3) 0.6131(2) 0.2412(2) 0.0216(13) Uani 1 1 d . . . . .
C16 C 0.2367(3) 0.7270(2) -0.2870(2) 0.0191(12) Uani 1 1 d . . . . .
H16 H 0.2579 0.7650 -0.2804 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7696(3) 0.1834(2) -0.2558(2) 0.0193(12) Uani 1 1 d . . . . .
C18 C 0.6416(3) 0.4580(2) -0.0031(2) 0.0221(13) Uani 1 1 d . . . . .
C19 C 0.7597(3) 0.2217(2) -0.2125(2) 0.0162(11) Uani 1 1 d . . . . .
H19 H 0.7374 0.2591 -0.2202 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7633(3) 0.2429(2) -0.1123(2) 0.0181(12) Uani 1 1 d . . . . .
C21 C 0.7435(5) 0.4701(3) -0.4222(3) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.1763(3) 0.6531(2) -0.3501(2) 0.0284(14) Uani 1 1 d . . . . .
H22 H 0.1579 0.6407 -0.3857 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5492(3) 0.0776(2) 0.1793(3) 0.0326(15) Uani 1 1 d . . . . .
H23A H 0.5795 0.0951 0.1526 0.039 Uiso 1 1 calc R U . . .
H23B H 0.5858 0.0643 0.2103 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6886(3) 0.2558(2) -0.3840(2) 0.0195(12) Uani 1 1 d . . . . .
C25 C 0.5298(3) 0.3398(2) 0.2715(3) 0.0337(15) Uani 1 1 d . . . . .
H25A H 0.5002 0.3340 0.3022 0.040 Uiso 1 1 calc R U . . .
H25B H 0.4948 0.3566 0.2412 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2266(3) 0.7465(2) -0.3875(2) 0.0211(12) Uani 1 1 d . . . . .
C27 C 0.2604(4) 0.9810(2) -0.0883(3) 0.0340(15) Uani 1 1 d . . . . .
C28 C 0.7373(3) 0.1979(2) -0.3125(2) 0.0186(12) Uani 1 1 d . . . . .
C29 C 0.8321(3) 0.1128(2) -0.1901(2) 0.0286(14) Uani 1 1 d . . . . .
H29 H 0.8572 0.0764 -0.1824 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5863(4) 0.5066(2) -0.1493(2) 0.0296(14) Uani 1 1 d . . . . .
C31 C 0.2185(3) 0.7348(2) -0.4433(2) 0.0271(14) Uani 1 1 d . . . . .
H31 H 0.1986 0.6997 -0.4601 0.033 Uiso 1 1 calc R U . . .
C32 C 0.3072(3) 0.9111(2) -0.4892(2) 0.0218(13) Uani 1 1 d . . . . .
H32 H 0.2823 0.8917 -0.5201 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2120(3) 0.7094(2) -0.3414(2) 0.0215(12) Uani 1 1 d . . . . .
C34 C 0.6188(3) 0.4714(2) -0.1002(2) 0.0199(12) Uani 1 1 d . . . . .
C35 C 0.7646(3) 0.2287(2) -0.0572(2) 0.0229(13) Uani 1 1 d . . . . .
H35 H 0.7812 0.1926 -0.0407 0.027 Uiso 1 1 calc R U . . .
C36 C 0.7185(3) 0.3219(2) -0.0693(2) 0.0169(11) Uani 1 1 d . . . . .
C37 C 0.3328(3) 0.8220(2) -0.0886(2) 0.0207(12) Uani 1 1 d . . . . .
C38 C 0.8070(3) 0.1281(2) -0.2442(2) 0.0243(13) Uani 1 1 d . . . . .
H38 H 0.8146 0.1020 -0.2725 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6836(3) 0.3811(2) -0.0633(2) 0.0175(12) Uani 1 1 d . . . . .
C40 C 0.5609(3) 0.2804(2) 0.2546(2) 0.0276(13) Uani 1 1 d . . . . .
H40A H 0.5979 0.2655 0.2848 0.033 Uiso 1 1 calc R U . . .
H40B H 0.5898 0.2871 0.2237 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2684(3) 0.8275(2) -0.4311(2) 0.0196(12) Uani 1 1 d . . . . .
C42 C 0.7367(3) 0.2776(2) -0.0307(2) 0.0253(13) Uani 1 1 d . . . . .
H42 H 0.7312 0.2801 0.0065 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3371(3) 0.7078(2) -0.1037(2) 0.0232(13) Uani 1 1 d . . . . .
H43 H 0.3669 0.6957 -0.0712 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1682(3) 0.6161(2) -0.3063(2) 0.0290(14) Uani 1 1 d . . . . .
H44 H 0.1443 0.5790 -0.3128 0.035 Uiso 1 1 calc R U . . .
C45 C 0.3050(3) 0.6707(2) -0.1467(2) 0.0229(13) Uani 1 1 d . . . . .
H45 H 0.3099 0.6293 -0.1476 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6546(3) 0.4168(2) -0.1085(2) 0.0190(12) Uani 1 1 d . . . . .
H46 H 0.6592 0.4040 -0.1440 0.023 Uiso 1 1 calc R U . . .
C47 C 0.7148(3) 0.3633(2) -0.4048(2) 0.0287(14) Uani 1 1 d . . . . .
H47 H 0.7534 0.3652 -0.3746 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4708(3) 0.2742(2) 0.1404(2) 0.0281(14) Uani 1 1 d . . . . .
H48A H 0.4999 0.2419 0.1262 0.034 Uiso 1 1 calc R U . . .
H48B H 0.5066 0.3074 0.1493 0.034 Uiso 1 1 calc R U . . .
C49 C 0.4972(3) 0.1254(2) 0.1987(3) 0.0367(16) Uani 1 1 d . . . . .
H49A H 0.4693 0.1093 0.2274 0.044 Uiso 1 1 calc R U . . .
H49B H 0.4588 0.1379 0.1684 0.044 Uiso 1 1 calc R U . . .
C50 C 0.4168(3) 0.8783(2) -0.0197(2) 0.0312(14) Uani 1 1 d . . . . .
C51 C 0.3087(3) 0.9271(2) -0.0722(2) 0.0255(13) Uani 1 1 d . . . . .
C52 C 0.3402(3) 0.9176(2) -0.3914(2) 0.0212(12) Uani 1 1 d . . . . .
H52 H 0.3376 0.9032 -0.3561 0.025 Uiso 1 1 calc R U . . .
C53 C 0.6771(3) 0.4034(2) -0.0105(2) 0.0203(12) Uani 1 1 d . . . . .
H53 H 0.6970 0.3810 0.0202 0.024 Uiso 1 1 calc R U . . .
C54 C 0.1947(3) 0.6328(2) -0.2529(2) 0.0260(13) Uani 1 1 d . . . . .
H54 H 0.1890 0.6071 -0.2238 0.031 Uiso 1 1 calc R U . . .
C55 C 0.3038(3) 0.8861(2) -0.4369(2) 0.0200(12) Uani 1 1 d . . . . .
C56 C 0.2894(3) 0.8740(2) -0.1005(2) 0.0225(13) Uani 1 1 d . . . . .
H56 H 0.2465 0.8733 -0.1278 0.027 Uiso 1 1 calc R U . . .
C57 C 0.3846(3) 0.9934(2) -0.4502(2) 0.0257(13) Uani 1 1 d . . . . .
H57 H 0.4127 1.0283 -0.4543 0.031 Uiso 1 1 calc R U . . .
C58 C 0.4051(3) 0.2938(2) 0.0966(2) 0.0293(14) Uani 1 1 d . . . . .
H58A H 0.3726 0.2595 0.0850 0.035 Uiso 1 1 calc R U . . .
H58B H 0.3725 0.3229 0.1123 0.035 Uiso 1 1 calc R U . . .
C59 C 0.0151(3) 0.1194(2) 0.2191(3) 0.0363(15) Uani 1 1 d . . . . .
H59A H -0.0392 0.1212 0.2026 0.044 Uiso 1 1 calc R U . . .
H59B H 0.0161 0.1083 0.2575 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5455(3) 0.1788(2) 0.2207(2) 0.0260(13) Uani 1 1 d . . . . .
H60A H 0.5763 0.1921 0.1925 0.031 Uiso 1 1 calc R U . . .
H60B H 0.5820 0.1657 0.2519 0.031 Uiso 1 1 calc R U . . .
C61 C 0.3973(3) 0.8257(2) -0.0470(2) 0.0278(14) Uani 1 1 d . . . . .
H61 H 0.4275 0.7918 -0.0379 0.033 Uiso 1 1 calc R U . . .
C62 C 0.6119(3) 0.4925(2) -0.0480(2) 0.0230(13) Uani 1 1 d . . . . .
H62 H 0.5878 0.5290 -0.0432 0.028 Uiso 1 1 calc R U . . .
C63 C 0.5979(3) 0.3833(2) 0.2881(3) 0.0396(16) Uani 1 1 d . . . . .
H63A H 0.6312 0.3673 0.3197 0.048 Uiso 1 1 calc R U . . .
H63B H 0.6292 0.3869 0.2581 0.048 Uiso 1 1 calc R U . . .
C64 C 0.4560(3) 0.2155(2) 0.2863(2) 0.0253(13) Uani 1 1 d . . . . .
H64A H 0.4268 0.2504 0.2956 0.030 Uiso 1 1 calc R U . . .
H64B H 0.4180 0.1849 0.2737 0.030 Uiso 1 1 calc R U . . .
C65 C 0.6740(3) 0.3099(2) -0.4164(2) 0.0253(13) Uani 1 1 d . . . . .
C66 C 0.7027(3) 0.1609(2) -0.3535(2) 0.0235(13) Uani 1 1 d . . . . .
H66 H 0.7005 0.1194 -0.3520 0.028 Uiso 1 1 calc R U . . .
C67 C 0.6715(3) 0.1963(2) -0.3978(2) 0.0270(14) Uani 1 1 d . . . . .
H67 H 0.6441 0.1826 -0.4306 0.032 Uiso 1 1 calc R U . . .
C68 C 0.5057(4) 0.0243(3) 0.1538(3) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.5424 -0.0038 0.1421 0.081 Uiso 1 1 calc R U . . .
H68B H 0.4698 0.0368 0.1227 0.081 Uiso 1 1 calc R U . . .
H68C H 0.4772 0.0056 0.1804 0.081 Uiso 1 1 calc R U . . .
C69 C 0.6157(4) 0.3094(3) -0.4624(2) 0.0346(15) Uani 1 1 d . . . . .
H69 H 0.5871 0.2746 -0.4711 0.041 Uiso 1 1 calc R U . . .
C70 C 0.3055(4) 0.0549(2) 0.2720(3) 0.0380(16) Uani 1 1 d . . . . .
H70A H 0.3257 0.0539 0.3104 0.057 Uiso 1 1 calc R U . . .
H70B H 0.3472 0.0470 0.2505 0.057 Uiso 1 1 calc R U . . .
H70C H 0.2655 0.0251 0.2644 0.057 Uiso 1 1 calc R U . . .
C71 C 0.6987(4) 0.4136(3) -0.4374(2) 0.0353(15) Uani 1 1 d . . . . .
C72 C 0.0755(4) 0.3982(3) 0.2526(3) 0.0382(16) Uani 1 1 d . . . . .
H72A H 0.1170 0.3963 0.2293 0.046 Uiso 1 1 calc R U . . .
H72B H 0.0494 0.4365 0.2463 0.046 Uiso 1 1 calc R U . . .
C73 C 0.2451(3) 0.7845(2) -0.4706(2) 0.0270(13) Uani 1 1 d . . . . .
H73 H 0.2467 0.7880 -0.5082 0.032 Uiso 1 1 calc R U . . .
C74 C -0.0309(3) 0.2256(2) 0.2800(2) 0.0274(14) Uani 1 1 d . . . . .
H74A H -0.0639 0.1902 0.2767 0.033 Uiso 1 1 calc R U . . .
H74B H -0.0644 0.2596 0.2850 0.033 Uiso 1 1 calc R U . . .
C75 C 0.0282(3) 0.2193(3) 0.3312(2) 0.0335(15) Uani 1 1 d . . . . .
H75A H 0.0615 0.2544 0.3351 0.040 Uiso 1 1 calc R U . . .
H75B H 0.0612 0.1848 0.3273 0.040 Uiso 1 1 calc R U . . .
C76 C -0.0438(3) 0.2402(3) 0.1224(2) 0.0387(16) Uani 1 1 d . . . . .
H76A H 0.0028 0.2645 0.1212 0.046 Uiso 1 1 calc R U . . .
H76B H -0.0313 0.1996 0.1124 0.046 Uiso 1 1 calc R U . . .
C77 C 0.0534(3) 0.1800(2) 0.2152(2) 0.0275(14) Uani 1 1 d . . . . .
H77A H 0.0683 0.1843 0.1786 0.033 Uiso 1 1 calc R U . . .
H77B H 0.1011 0.1809 0.2410 0.033 Uiso 1 1 calc R U . . .
C78 C -0.0653(3) 0.2403(3) 0.1810(2) 0.0296(14) Uani 1 1 d . . . . .
H78A H -0.0923 0.2775 0.1867 0.036 Uiso 1 1 calc R U . . .
H78B H -0.1018 0.2079 0.1843 0.036 Uiso 1 1 calc R U . . .
C79 C 0.5036(3) 0.1934(2) 0.3382(2) 0.0280(13) Uani 1 1 d . . . . .
H79A H 0.5443 0.2221 0.3505 0.034 Uiso 1 1 calc R U . . .
H79B H 0.5284 0.1557 0.3311 0.034 Uiso 1 1 calc R U . . .
C80 C 0.4500(3) 0.1848(3) 0.3827(2) 0.0363(15) Uani 1 1 d . . . . .
H80A H 0.4241 0.2225 0.3882 0.044 Uiso 1 1 calc R U . . .
H80B H 0.4097 0.1559 0.3697 0.044 Uiso 1 1 calc R U . . .
C81 C 0.6946(4) 0.5528(2) 0.2229(3) 0.0361(15) Uani 1 1 d . . . . .
H81A H 0.6412 0.5499 0.2302 0.054 Uiso 1 1 calc R U . . .
H81B H 0.7253 0.5219 0.2425 0.054 Uiso 1 1 calc R U . . .
H81C H 0.6964 0.5482 0.1841 0.054 Uiso 1 1 calc R U . . .
C82 C 0.6003(4) 0.3595(3) -0.4947(2) 0.0423(17) Uani 1 1 d . . . . .
C83 C -0.0118(3) 0.2119(2) 0.3826(2) 0.0339(15) Uani 1 1 d . . . . .
H83A H 0.0278 0.2134 0.4145 0.041 Uiso 1 1 calc R U . . .
H83B H -0.0470 0.2454 0.3851 0.041 Uiso 1 1 calc R U . . .
C84 C 0.0161(3) 0.3480(2) 0.2358(3) 0.0440(18) Uani 1 1 d . . . . .
H84A H -0.0187 0.3439 0.2637 0.053 Uiso 1 1 calc R U . . .
H84B H -0.0154 0.3587 0.2015 0.053 Uiso 1 1 calc R U . . .
C85 C 0.4880(4) 0.8799(3) 0.0224(3) 0.0468(19) Uani 1 1 d . . . . .
C86 C 0.3727(3) 0.9300(2) -0.0316(2) 0.0302(14) Uani 1 1 d . . . . .
H86 H 0.3857 0.9654 -0.0128 0.036 Uiso 1 1 calc R U . . .
C87 C -0.0578(3) 0.1545(2) 0.3844(3) 0.0355(15) Uani 1 1 d . . . . .
H87A H -0.0787 0.1519 0.4187 0.053 Uiso 1 1 calc R U . . .
H87B H -0.0239 0.1210 0.3808 0.053 Uiso 1 1 calc R U . . .
H87C H -0.1000 0.1541 0.3547 0.053 Uiso 1 1 calc R U . . .
C88 C 0.4358(3) 0.3208(3) 0.0471(2) 0.0362(15) Uani 1 1 d . . . . .
H88A H 0.3926 0.3346 0.0215 0.054 Uiso 1 1 calc R U . . .
H88B H 0.4647 0.2912 0.0298 0.054 Uiso 1 1 calc R U . . .
H88C H 0.4696 0.3539 0.0586 0.054 Uiso 1 1 calc R U . . .
C89 C -0.1091(4) 0.2640(3) 0.0804(3) 0.0399(16) Uani 1 1 d . . . . .
H89A H -0.0998 0.2514 0.0439 0.048 Uiso 1 1 calc R U . . .
H89B H -0.1586 0.2469 0.0876 0.048 Uiso 1 1 calc R U . . .
C90 C 0.1115(4) 0.3946(3) 0.3119(3) 0.052(2) Uani 1 1 d . . . . .
H90A H 0.1466 0.4277 0.3202 0.079 Uiso 1 1 calc R U . . .
H90B H 0.1399 0.3578 0.3180 0.079 Uiso 1 1 calc R U . . .
H90C H 0.0708 0.3961 0.3353 0.079 Uiso 1 1 calc R U . . .
C91 C 0.6418(4) 0.4126(3) -0.4829(3) 0.0447(18) Uani 1 1 d . . . . .
H91 H 0.6315 0.4463 -0.5050 0.054 Uiso 1 1 calc R U . . .
C92 C 0.0588(4) 0.0723(3) 0.1895(3) 0.0426(17) Uani 1 1 d . . . . .
H92A H 0.1141 0.0825 0.1940 0.051 Uiso 1 1 calc R U . . .
H92B H 0.0537 0.0339 0.2073 0.051 Uiso 1 1 calc R U . . .
C93 C 0.4915(4) 0.1636(3) 0.4377(3) 0.0439(17) Uani 1 1 d . . . . .
H93A H 0.4547 0.1615 0.4639 0.066 Uiso 1 1 calc R U . . .
H93B H 0.5327 0.1911 0.4506 0.066 Uiso 1 1 calc R U . . .
H93C H 0.5135 0.1246 0.4335 0.066 Uiso 1 1 calc R U . . .
C94 C -0.1150(4) 0.3309(3) 0.0816(3) 0.0505(19) Uani 1 1 d . . . . .
H94A H -0.1529 0.3442 0.0519 0.076 Uiso 1 1 calc R U . . .
H94B H -0.0648 0.3481 0.0778 0.076 Uiso 1 1 calc R U . . .
H94C H -0.1310 0.3433 0.1160 0.076 Uiso 1 1 calc R U . . .
C95 C 0.0316(5) 0.0656(3) 0.1303(3) 0.062(2) Uani 1 1 d . . . . .
H95A H 0.0602 0.0339 0.1155 0.094 Uiso 1 1 calc R U . . .
H95B H 0.0403 0.1023 0.1116 0.094 Uiso 1 1 calc R U . . .
H95C H -0.0234 0.0563 0.1251 0.094 Uiso 1 1 calc R U . . .
C96 C 0.5696(4) 0.4439(3) 0.3022(3) 0.0482(18) Uani 1 1 d . . . . .
H96A H 0.6137 0.4698 0.3119 0.072 Uiso 1 1 calc R U . . .
H96B H 0.5400 0.4407 0.3327 0.072 Uiso 1 1 calc R U . . .
H96C H 0.5369 0.4601 0.2710 0.072 Uiso 1 1 calc R U . . .
C97 C 0.6343(4) 0.4785(2) 0.0537(2) 0.0316(15) 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
F1A F1B 0.84(7) . ?
F1A C85 1.318(14) . ?
F1B C85 1.17(5) . ?
F1B F24A 1.38(6) . ?
F2 C97 1.333(7) . ?
F3 C30 1.326(6) . ?
F4 C97 1.327(6) . ?
F5 C97 1.357(7) . ?
F6 C27 1.344(7) . ?
F7 C4 1.340(6) . ?
F8 C30 1.347(6) . ?
F9 C4 1.330(7) . ?
F10 C21 1.337(8) . ?
F11 C5 1.340(8) . ?
F12 C27 1.337(6) . ?
F13 C4 1.339(7) . ?
F14A F14B 1.08(16) . ?
F14A C5 1.62(11) . ?
F14B C5 1.274(11) . ?
F15 C8 1.300(7) . ?
F17 C21 1.314(7) . ?
F18 C8 1.324(6) . ?
F19 C27 1.340(7) . ?
F22 C21 1.343(9) . ?
F23 C30 1.355(7) . ?
F24A F24B 0.74(4) . ?
F24A C85 1.301(19) . ?
F24B C85 1.232(18) . ?
F24B F27 1.77(3) . ?
F25 C8 1.337(7) . ?
F26 C5 1.365(10) . ?
F27 C85 1.335(9) . ?
O1 C7 1.254(6) . ?
O2 C15 1.254(6) . ?
O3 C15 1.268(6) . ?
O4 C7 1.273(6) . ?
N1 C14 1.378(6) . ?
N1 C13 1.380(6) . ?
N2 C41 1.367(6) . ?
N2 C26 1.387(6) . ?
N3 C28 1.375(6) . ?
N3 C24 1.378(6) . ?
N4 C36 1.372(6) . ?
N4 C20 1.374(6) . ?
N5 C6 1.515(7) . ?
N5 C74 1.516(7) . ?
N5 C78 1.524(7) . ?
N5 C77 1.525(7) . ?
N6 C64 1.516(7) . ?
N6 C9 1.519(7) . ?
N6 C40 1.522(6) . ?
N6 C60 1.523(6) . ?
C1 C19 1.398(7) . ?
C1 C11 1.404(7) . ?
C1 C20 1.465(7) . ?
C2 C16 1.389(7) . ?
C2 C54 1.409(7) . ?
C2 C14 1.459(7) . ?
C4 C12 1.481(8) . ?
C5 C82 1.493(9) . ?
C6 C84 1.525(8) . ?
C7 C70 1.516(7) . ?
C8 C10 1.499(8) . ?
C9 C48 1.512(7) . ?
C10 C52 1.380(7) . ?
C10 C57 1.383(7) . ?
C11 C29 1.368(7) . ?
C12 C32 1.382(7) . ?
C12 C57 1.383(7) . ?
C13 C43 1.388(7) . ?
C13 C37 1.457(7) . ?
C14 C45 1.371(7) . ?
C15 C81 1.507(7) . ?
C16 C33 1.403(7) . ?
C17 C19 1.391(7) . ?
C17 C38 1.407(7) . ?
C17 C28 1.464(7) . ?
C18 C62 1.387(7) . ?
C18 C53 1.388(7) . ?
C18 C97 1.486(8) . ?
C20 C35 1.385(7) . ?
C21 C71 1.501(8) . ?
C22 C44 1.377(8) . ?
C22 C33 1.406(7) . ?
C23 C68 1.501(8) . ?
C23 C49 1.508(7) . ?
C24 C67 1.395(7) . ?
C24 C65 1.451(7) . ?
C25 C40 1.509(7) . ?
C25 C63 1.537(8) . ?
C26 C31 1.383(7) . ?
C26 C33 1.449(7) . ?
C27 C51 1.490(7) . ?
C28 C66 1.377(7) . ?
C29 C38 1.383(8) . ?
C30 C34 1.485(7) . ?
C31 C73 1.403(8) . ?
C32 C55 1.407(7) . ?
C34 C62 1.382(7) . ?
C34 C46 1.394(7) . ?
C35 C42 1.389(7) . ?
C36 C42 1.377(7) . ?
C36 C39 1.468(7) . ?
C37 C56 1.391(7) . ?
C37 C61 1.410(7) . ?
C39 C46 1.404(7) . ?
C39 C53 1.406(7) . ?
C41 C73 1.388(7) . ?
C41 C55 1.458(7) . ?
C43 C45 1.398(7) . ?
C44 C54 1.382(8) . ?
C47 C71 1.387(8) . ?
C47 C65 1.396(7) . ?
C48 C58 1.520(7) . ?
C49 C60 1.513(7) . ?
C50 C61 1.373(7) . ?
C50 C86 1.391(7) . ?
C50 C85 1.497(9) . ?
C51 C86 1.387(8) . ?
C51 C56 1.393(7) . ?
C52 C55 1.399(7) . ?
C58 C88 1.510(8) . ?
C59 C77 1.516(7) . ?
C59 C92 1.529(8) . ?
C63 C96 1.495(8) . ?
C64 C79 1.505(7) . ?
C65 C69 1.409(8) . ?
C66 C67 1.392(8) . ?
C69 C82 1.376(8) . ?
C71 C91 1.387(8) . ?
C72 C90 1.508(9) . ?
C72 C84 1.538(8) . ?
C74 C75 1.517(8) . ?
C75 C83 1.519(8) . ?
C76 C89 1.519(8) . ?
C76 C78 1.529(8) . ?
C79 C80 1.529(8) . ?
C80 C93 1.519(8) . ?
C82 C91 1.396(8) . ?
C83 C87 1.511(8) . ?
C89 C94 1.500(8) . ?
C92 C95 1.476(9) . ?

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
F1B F1A C85 61(4) . . ?
F1A F1B C85 80(6) . . ?
F1A F1B F24A 131(7) . . ?
C85 F1B F24A 61(2) . . ?
F14B F14A C5 52(5) . . ?
F14A F14B C5 87(2) . . ?
F24B F24A C85 68(2) . . ?
F24B F24A F1B 115(5) . . ?
C85 F24A F1B 52(3) . . ?
F24A F24B C85 78(2) . . ?
F24A F24B F27 122(3) . . ?
C85 F24B F27 48.8(12) . . ?
C85 F27 F24B 44.0(7) . . ?
C14 N1 C13 109.8(4) . . ?
C41 N2 C26 110.8(4) . . ?
C28 N3 C24 109.8(4) . . ?
C36 N4 C20 109.5(4) . . ?
C6 N5 C74 111.6(4) . . ?
C6 N5 C78 110.7(4) . . ?
C74 N5 C78 107.2(4) . . ?
C6 N5 C77 106.7(4) . . ?
C74 N5 C77 110.7(4) . . ?
C78 N5 C77 110.0(4) . . ?
C64 N6 C9 107.2(4) . . ?
C64 N6 C40 111.8(4) . . ?
C9 N6 C40 110.5(4) . . ?
C64 N6 C60 111.0(4) . . ?
C9 N6 C60 110.9(4) . . ?
C40 N6 C60 105.4(4) . . ?
C19 C1 C11 117.6(5) . . ?
C19 C1 C20 121.3(4) . . ?
C11 C1 C20 121.0(5) . . ?
C16 C2 C54 119.0(5) . . ?
C16 C2 C14 120.9(4) . . ?
C54 C2 C14 119.9(5) . . ?
F9 C4 F13 105.3(5) . . ?
F9 C4 F7 107.0(5) . . ?
F13 C4 F7 104.9(5) . . ?
F9 C4 C12 113.0(5) . . ?
F13 C4 C12 113.2(5) . . ?
F7 C4 C12 112.9(5) . . ?
F14B C5 F11 110.2(11) . . ?
F14B C5 F26 101.3(9) . . ?
F11 C5 F26 104.8(6) . . ?
F14B C5 C82 115.4(7) . . ?
F11 C5 C82 112.8(6) . . ?
F26 C5 C82 111.3(7) . . ?
F14B C5 F14A 42(4) . . ?
F11 C5 F14A 81(3) . . ?
F26 C5 F14A 139(5) . . ?
C82 C5 F14A 103(3) . . ?
N5 C6 C84 115.3(4) . . ?
O1 C7 O4 124.2(4) . . ?
O1 C7 C70 118.5(5) . . ?
O4 C7 C70 117.3(5) . . ?
F15 C8 F18 107.4(5) . . ?
F15 C8 F25 105.6(5) . . ?
F18 C8 F25 103.7(5) . . ?
F15 C8 C10 114.1(5) . . ?
F18 C8 C10 113.2(5) . . ?
F25 C8 C10 112.1(4) . . ?
C48 C9 N6 116.4(4) . . ?
C52 C10 C57 121.6(5) . . ?
C52 C10 C8 117.5(5) . . ?
C57 C10 C8 121.0(5) . . ?
C29 C11 C1 120.9(5) . . ?
C32 C12 C57 120.1(5) . . ?
C32 C12 C4 119.6(5) . . ?
C57 C12 C4 120.0(5) . . ?
N1 C13 C43 107.1(4) . . ?
N1 C13 C37 122.6(4) . . ?
C43 C13 C37 130.3(5) . . ?
C45 C14 N1 106.8(4) . . ?
C45 C14 C2 130.3(4) . . ?
N1 C14 C2 122.3(4) . . ?
O2 C15 O3 124.3(5) . . ?
O2 C15 C81 118.4(5) . . ?
O3 C15 C81 117.3(5) . . ?
C2 C16 C33 121.7(5) . . ?
C19 C17 C38 118.9(5) . . ?
C19 C17 C28 121.4(4) . . ?
C38 C17 C28 119.6(5) . . ?
C62 C18 C53 120.6(5) . . ?
C62 C18 C97 120.5(5) . . ?
C53 C18 C97 118.9(5) . . ?
C17 C19 C1 121.8(4) . . ?
N4 C20 C35 106.9(4) . . ?
N4 C20 C1 123.6(5) . . ?
C35 C20 C1 129.3(4) . . ?
F17 C21 F10 107.7(6) . . ?
F17 C21 F22 105.3(6) . . ?
F10 C21 F22 105.5(6) . . ?
F17 C21 C71 114.2(6) . . ?
F10 C21 C71 112.0(6) . . ?
F22 C21 C71 111.6(6) . . ?
C44 C22 C33 120.4(5) . . ?
C68 C23 C49 114.2(5) . . ?
N3 C24 C67 106.8(4) . . ?
N3 C24 C65 122.9(4) . . ?
C67 C24 C65 130.2(5) . . ?
C40 C25 C63 110.1(4) . . ?
C31 C26 N2 105.8(5) . . ?
C31 C26 C33 131.2(5) . . ?
N2 C26 C33 122.9(5) . . ?
F12 C27 F19 105.6(5) . . ?
F12 C27 F6 106.4(5) . . ?
F19 C27 F6 106.3(5) . . ?
F12 C27 C51 113.2(5) . . ?
F19 C27 C51 112.8(5) . . ?
F6 C27 C51 112.0(5) . . ?
N3 C28 C66 107.3(5) . . ?
N3 C28 C17 122.8(4) . . ?
C66 C28 C17 129.6(5) . . ?
C11 C29 C38 121.3(5) . . ?
F3 C30 F8 106.6(5) . . ?
F3 C30 F23 105.1(5) . . ?
F8 C30 F23 104.4(5) . . ?
F3 C30 C34 114.2(5) . . ?
F8 C30 C34 113.1(5) . . ?
F23 C30 C34 112.6(5) . . ?
C26 C31 C73 108.9(5) . . ?
C12 C32 C55 121.6(5) . . ?
C16 C33 C22 118.0(5) . . ?
C16 C33 C26 121.3(4) . . ?
C22 C33 C26 120.7(5) . . ?
C62 C34 C46 121.7(5) . . ?
C62 C34 C30 120.1(5) . . ?
C46 C34 C30 118.3(5) . . ?
C20 C35 C42 108.2(4) . . ?
N4 C36 C42 107.6(4) . . ?
N4 C36 C39 122.7(4) . . ?
C42 C36 C39 129.7(5) . . ?
C56 C37 C61 117.0(5) . . ?
C56 C37 C13 123.1(5) . . ?
C61 C37 C13 119.9(5) . . ?
C29 C38 C17 119.3(5) . . ?
C46 C39 C53 117.5(4) . . ?
C46 C39 C36 122.9(5) . . ?
C53 C39 C36 119.6(5) . . ?
C25 C40 N6 115.9(4) . . ?
N2 C41 C73 107.1(4) . . ?
N2 C41 C55 122.9(5) . . ?
C73 C41 C55 129.8(5) . . ?
C36 C42 C35 107.9(5) . . ?
C13 C43 C45 107.2(5) . . ?
C22 C44 C54 121.5(5) . . ?
C14 C45 C43 109.1(4) . . ?
C34 C46 C39 120.2(5) . . ?
C71 C47 C65 121.2(5) . . ?
C9 C48 C58 111.6(4) . . ?
C23 C49 C60 110.5(5) . . ?
C61 C50 C86 121.1(5) . . ?
C61 C50 C85 118.9(5) . . ?
C86 C50 C85 120.1(5) . . ?
C86 C51 C56 120.9(5) . . ?
C86 C51 C27 121.1(5) . . ?
C56 C51 C27 117.9(5) . . ?
C10 C52 C55 120.5(5) . . ?
C18 C53 C39 121.4(5) . . ?
C44 C54 C2 119.3(5) . . ?
C52 C55 C32 117.3(5) . . ?
C52 C55 C41 121.6(5) . . ?
C32 C55 C41 120.9(5) . . ?
C37 C56 C51 121.3(5) . . ?
C12 C57 C10 118.9(5) . . ?
C88 C58 C48 112.3(5) . . ?
C77 C59 C92 110.0(5) . . ?
C49 C60 N6 116.1(4) . . ?
C50 C61 C37 121.5(5) . . ?
C34 C62 C18 118.6(5) . . ?
C96 C63 C25 112.0(5) . . ?
C79 C64 N6 117.4(4) . . ?
C47 C65 C69 117.2(5) . . ?
C47 C65 C24 123.7(5) . . ?
C69 C65 C24 119.2(5) . . ?
C28 C66 C67 108.4(4) . . ?
C66 C67 C24 107.7(5) . . ?
C82 C69 C65 121.2(5) . . ?
C91 C71 C47 121.2(5) . . ?
C91 C71 C21 120.0(5) . . ?
C47 C71 C21 118.8(5) . . ?
C90 C72 C84 113.3(5) . . ?
C41 C73 C31 107.4(5) . . ?
N5 C74 C75 115.7(4) . . ?
C74 C75 C83 111.7(5) . . ?
C89 C76 C78 112.9(5) . . ?
C59 C77 N5 115.8(4) . . ?
N5 C78 C76 115.6(4) . . ?
C64 C79 C80 109.4(5) . . ?
C93 C80 C79 114.6(5) . . ?
C69 C82 C91 121.2(6) . . ?
C69 C82 C5 118.2(6) . . ?
C91 C82 C5 120.6(6) . . ?
C87 C83 C75 114.2(5) . . ?
C6 C84 C72 112.1(5) . . ?
F1B C85 F24B 98(3) . . ?
F1B C85 F24A 67(4) . . ?
F24B C85 F24A 33.9(18) . . ?
F1B C85 F1A 39(4) . . ?
F24B C85 F1A 123.7(13) . . ?
F24A C85 F1A 102(2) . . ?
F1B C85 F27 130(3) . . ?
F24B C85 F27 87.2(16) . . ?
F24A C85 F27 117(2) . . ?
F1A C85 F27 98.1(9) . . ?
F1B C85 C50 110.6(19) . . ?
F24B C85 C50 115.4(11) . . ?
F24A C85 C50 112.9(11) . . ?
F1A C85 C50 114.2(6) . . ?
F27 C85 C50 111.4(7) . . ?
C51 C86 C50 118.2(5) . . ?
C94 C89 C76 112.4(5) . . ?
C71 C91 C82 117.9(6) . . ?
C95 C92 C59 115.1(6) . . ?
F4 C97 F2 107.5(5) . . ?
F4 C97 F5 105.4(5) . . ?
F2 C97 F5 104.6(5) . . ?
F4 C97 C18 113.7(5) . . ?
F2 C97 C18 112.7(5) . . ?
F5 C97 C18 112.3(5) . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.073

_database_code_depnum_ccdc_archive 'CCDC 975510'
