# Electronic Supplementary Material (ESI) for Chemical Communications
# 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:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_csu15_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C64 F12 O0.10), 0.5(C8 H10)'
_chemical_formula_sum            'C68 H5 F12 O0.10'
_chemical_formula_weight         1051.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0006 '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 -0.0051 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0040 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   39.500(5)
_cell_length_b                   10.1407(14)
_cell_length_c                   20.1901(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.254(4)
_cell_angle_gamma                90.00
_cell_volume                     7430.3(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      18.43

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4174
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9968
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.44280
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            105181
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.70
_diffrn_reflns_theta_max         17.91
_reflns_number_total             10306
_reflns_number_gt                7124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_structure_solution    'SHELXTL, v. 6.14, Bruker AXS'
_computing_structure_refinement  'SHELXTL, v. 6.14, Bruker AXS'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+2.0560P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0242(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10306
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_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 0.08055(6) 0.2435(2) 0.05876(11) 0.0100(4) Uani 1 1 d . . .
C2 C 0.10628(6) 0.1462(2) 0.04255(10) 0.0109(4) Uani 1 1 d . . .
C3 C 0.08767(6) 0.0217(2) 0.01999(11) 0.0121(4) Uani 1 1 d . . .
C4 C 0.05381(6) 0.0231(2) 0.03182(11) 0.0125(4) Uani 1 1 d . . .
C5 C 0.05070(5) 0.1485(2) 0.06262(11) 0.0108(4) Uani 1 1 d . . .
C6 C 0.03628(5) 0.1542(2) 0.11430(11) 0.0107(4) Uani 1 1 d . . .
C7 C 0.04753(6) 0.2552(2) 0.17605(11) 0.0109(4) Uani 1 1 d . . .
C8 C 0.08546(6) 0.30742(19) 0.18867(11) 0.0095(4) Uani 1 1 d . . .
C9 C 0.10100(5) 0.30162(19) 0.13289(11) 0.0084(4) Uani 1 1 d . . .
C10 C 0.13867(5) 0.30564(19) 0.16634(11) 0.0091(4) Uani 1 1 d . . .
C11 C 0.16490(6) 0.2504(2) 0.13524(12) 0.0114(4) Uani 1 1 d . . .
C12 C 0.14411(6) 0.1495(2) 0.07604(11) 0.0114(4) Uani 1 1 d . . .
C13 C 0.16457(6) 0.0283(2) 0.08914(12) 0.0136(4) Uani 1 1 d . . .
C14 C 0.14689(6) -0.0927(2) 0.06452(12) 0.0145(4) Uani 1 1 d . . .
C15 C 0.10751(6) -0.0958(2) 0.02888(11) 0.0141(4) Uani 1 1 d . . .
C16 C 0.09421(6) -0.2157(2) 0.05022(11) 0.0143(4) Uani 1 1 d . . .
C17 C 0.06167(6) -0.2145(2) 0.06075(12) 0.0150(4) Uani 1 1 d . . .
C18 C 0.04086(6) -0.0923(2) 0.05117(11) 0.0139(4) Uani 1 1 d . . .
C19 C 0.02560(6) -0.0867(2) 0.10518(12) 0.0145(4) Uani 1 1 d . . .
C20 C 0.02427(5) 0.0341(2) 0.13716(12) 0.0129(4) Uani 1 1 d . . .
C21 C 0.03326(6) 0.0414(2) 0.21355(13) 0.0137(4) Uani 1 1 d . . .
C22 C 0.05071(6) 0.1660(2) 0.24044(12) 0.0126(4) Uani 1 1 d . . .
C23 C 0.07913(6) 0.1723(2) 0.30694(12) 0.0135(4) Uani 1 1 d . . .
C24 C 0.11169(6) 0.2688(2) 0.32503(11) 0.0125(4) Uani 1 1 d . . .
C25 C 0.11378(6) 0.31512(19) 0.25505(11) 0.0096(4) Uani 1 1 d . . .
C26 C 0.14828(6) 0.3126(2) 0.24438(11) 0.0106(4) Uani 1 1 d . . .
C27 C 0.17865(6) 0.2471(2) 0.29174(12) 0.0136(4) Uani 1 1 d . . .
C28 C 0.20156(6) 0.1668(2) 0.26397(12) 0.0146(4) Uani 1 1 d . . .
C29 C 0.19374(6) 0.1600(2) 0.19123(12) 0.0136(4) Uani 1 1 d . . .
C30 C 0.19507(6) 0.0352(2) 0.15918(12) 0.0148(4) Uani 1 1 d . . .
C31 C 0.20659(6) -0.0788(2) 0.20173(13) 0.0163(4) Uani 1 1 d . . .
C32 C 0.18791(6) -0.2038(2) 0.17588(13) 0.0169(5) Uani 1 1 d . . .
C33 C 0.15868(6) -0.2106(2) 0.10881(12) 0.0158(4) Uani 1 1 d . . .
C34 C 0.12611(7) -0.2869(2) 0.09976(12) 0.0155(4) Uani 1 1 d . . .
C35 C 0.12382(6) -0.3538(2) 0.15819(12) 0.0157(4) Uani 1 1 d . . .
C36 C 0.08979(6) -0.3521(2) 0.16954(12) 0.0143(4) Uani 1 1 d . . .
C37 C 0.05923(6) -0.2839(2) 0.12197(12) 0.0150(4) Uani 1 1 d . . .
C38 C 0.03684(6) -0.2058(2) 0.14915(12) 0.0154(4) Uani 1 1 d . . .
C39 C 0.04577(6) -0.1981(2) 0.22297(13) 0.0155(4) Uani 1 1 d . . .
C40 C 0.04370(6) -0.0724(2) 0.25607(13) 0.0154(4) Uani 1 1 d . . .
C41 C 0.07353(7) -0.0659(2) 0.32564(12) 0.0160(4) Uani 1 1 d . . .
C42 C 0.09150(7) 0.0546(2) 0.34941(12) 0.0154(4) Uani 1 1 d . . .
C43 C 0.13134(7) 0.0583(2) 0.38577(11) 0.0155(4) Uani 1 1 d . . .
C44 C 0.14441(6) 0.1764(2) 0.36587(11) 0.0142(4) Uani 1 1 d . . .
C45 C 0.17628(6) 0.1758(2) 0.35369(11) 0.0147(4) Uani 1 1 d . . .
C46 C 0.19725(6) 0.0553(2) 0.36302(12) 0.0166(5) Uani 1 1 d . . .
C47 C 0.21253(6) 0.0501(2) 0.30835(12) 0.0164(4) Uani 1 1 d . . .
C48 C 0.21557(6) -0.0708(2) 0.27810(13) 0.0173(5) Uani 1 1 d . . .
C49 C 0.20278(6) -0.1911(2) 0.30062(13) 0.0174(5) Uani 1 1 d . . .
C50 C 0.18582(6) -0.2734(2) 0.23722(13) 0.0165(4) Uani 1 1 d . . .
C51 C 0.15436(6) -0.3466(2) 0.22834(12) 0.0163(4) Uani 1 1 d . . .
C52 C 0.13902(7) -0.3402(2) 0.28257(12) 0.0162(4) Uani 1 1 d . . .
C53 C 0.09914(6) -0.3438(2) 0.24648(12) 0.0147(4) Uani 1 1 d . . .
C54 C 0.07757(7) -0.2688(2) 0.27278(12) 0.0158(4) Uani 1 1 d . . .
C55 C 0.09490(7) -0.1874(2) 0.33635(12) 0.0156(4) Uani 1 1 d . . .
C56 C 0.13305(7) -0.1844(2) 0.37104(12) 0.0163(4) Uani 1 1 d . . .
C57 C 0.15182(7) -0.0588(2) 0.39680(11) 0.0162(4) Uani 1 1 d . . .
C58 C 0.18566(7) -0.0600(2) 0.38550(11) 0.0178(5) Uani 1 1 d . . .
C59 C 0.18821(6) -0.1859(2) 0.35266(12) 0.0176(5) Uani 1 1 d . . .
C60 C 0.15559(7) -0.2617(2) 0.34385(12) 0.0160(4) Uani 1 1 d . . .
C101 C 0.06444(6) 0.3460(2) -0.00157(12) 0.0148(4) Uani 1 1 d . . .
C107 C 0.01789(6) 0.3618(2) 0.16256(13) 0.0168(4) Uani 1 1 d . . .
C111 C 0.18442(6) 0.3586(2) 0.11014(13) 0.0179(5) Uani 1 1 d . . .
C124 C 0.11078(7) 0.3811(2) 0.37542(12) 0.0179(5) Uani 1 1 d . . .
C201 C 0.23179(8) 0.5182(3) 0.44358(17) 0.0303(6) Uani 1 1 d . . .
H20A H 0.2167 0.5614 0.4658 0.045 Uiso 1 1 calc R . .
H20B H 0.2181 0.5153 0.3912 0.045 Uiso 1 1 calc R . .
H20C H 0.2547 0.5680 0.4551 0.045 Uiso 1 1 calc R . .
C202 C 0.24082(6) 0.3793(2) 0.47240(12) 0.0166(4) Uani 1 1 d . . .
C203 C 0.22521(6) 0.3247(2) 0.51705(13) 0.0177(5) Uani 1 1 d . . .
H203 H 0.2081 0.3748 0.5291 0.021 Uiso 1 1 calc R . .
C204 C 0.23426(6) 0.1979(2) 0.54418(12) 0.0173(4) Uani 1 1 d . . .
H204 H 0.2233 0.1629 0.5747 0.021 Uiso 1 1 calc R . .
F011 F 0.04120(6) 0.42769(19) 0.01017(10) 0.0432(5) Uani 1 1 d . . .
F012 F 0.09054(5) 0.41899(16) -0.00919(9) 0.0340(4) Uani 1 1 d . . .
F013 F 0.04624(4) 0.28704(15) -0.06483(7) 0.0266(4) Uani 1 1 d . . .
F071 F 0.01239(4) 0.43131(15) 0.10326(9) 0.0269(4) Uani 1 1 d . . .
F072 F 0.02690(4) 0.44755(15) 0.21699(9) 0.0268(3) Uani 1 1 d . . .
F073 F -0.01430(4) 0.30678(15) 0.15440(10) 0.0296(4) Uani 1 1 d . . .
F111 F 0.16120(4) 0.43039(15) 0.05607(9) 0.0261(4) Uani 1 1 d . . .
F112 F 0.20941(4) 0.30692(15) 0.08779(9) 0.0259(3) Uani 1 1 d . . .
F113 F 0.20230(4) 0.44207(15) 0.16411(9) 0.0263(3) Uani 1 1 d . . .
F241 F 0.08168(4) 0.45960(13) 0.34571(8) 0.0234(3) Uani 1 1 d . . .
F242 F 0.14112(5) 0.45651(14) 0.39433(8) 0.0248(3) Uani 1 1 d . . .
F243 F 0.10984(5) 0.33267(14) 0.43650(8) 0.0306(4) Uani 1 1 d . . .
O1 O 0.1822(5) 0.3883(17) 0.2890(9) 0.023(6) Uani 0.104(8) 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0117(9) 0.0117(9) 0.0063(8) 0.0025(7) 0.0032(7) 0.0004(7)
C2 0.0173(10) 0.0142(9) 0.0036(8) 0.0022(7) 0.0068(8) 0.0008(8)
C3 0.0177(10) 0.0140(10) 0.0025(8) 0.0001(7) 0.0016(7) 0.0006(8)
C4 0.0130(9) 0.0145(10) 0.0050(9) 0.0008(7) -0.0018(7) 0.0007(8)
C5 0.0084(9) 0.0120(9) 0.0078(9) 0.0034(7) -0.0012(7) 0.0010(7)
C6 0.0056(8) 0.0119(9) 0.0131(10) 0.0020(7) 0.0020(7) 0.0001(7)
C7 0.0115(9) 0.0109(9) 0.0129(10) 0.0027(7) 0.0078(8) 0.0030(7)
C8 0.0135(9) 0.0064(8) 0.0111(9) 0.0018(7) 0.0076(8) 0.0021(7)
C9 0.0108(9) 0.0077(8) 0.0079(9) 0.0017(7) 0.0050(7) 0.0007(7)
C10 0.0098(9) 0.0086(9) 0.0094(9) 0.0024(7) 0.0043(7) -0.0005(7)
C11 0.0105(9) 0.0119(9) 0.0145(10) 0.0018(8) 0.0079(8) -0.0008(7)
C12 0.0165(10) 0.0129(9) 0.0094(9) 0.0024(7) 0.0101(8) 0.0004(8)
C13 0.0178(10) 0.0147(10) 0.0150(10) 0.0018(8) 0.0137(9) 0.0030(8)
C14 0.0227(11) 0.0143(10) 0.0120(10) -0.0008(8) 0.0129(9) 0.0053(8)
C15 0.0250(11) 0.0144(10) 0.0051(9) -0.0037(7) 0.0084(8) -0.0006(8)
C16 0.0241(11) 0.0120(10) 0.0066(9) -0.0051(7) 0.0057(8) -0.0015(8)
C17 0.0200(11) 0.0108(9) 0.0096(9) -0.0035(8) 0.0008(8) -0.0042(8)
C18 0.0132(10) 0.0132(10) 0.0081(9) -0.0031(7) -0.0035(8) -0.0035(8)
C19 0.0081(9) 0.0153(10) 0.0169(11) -0.0011(8) 0.0016(8) -0.0050(7)
C20 0.0064(9) 0.0145(10) 0.0174(11) 0.0027(8) 0.0043(8) -0.0013(7)
C21 0.0118(9) 0.0122(10) 0.0230(11) 0.0013(8) 0.0131(9) -0.0011(7)
C22 0.0159(10) 0.0101(9) 0.0189(11) 0.0014(8) 0.0146(9) 0.0017(7)
C23 0.0237(11) 0.0101(9) 0.0133(10) -0.0001(8) 0.0144(9) 0.0007(8)
C24 0.0230(11) 0.0098(9) 0.0069(9) -0.0012(7) 0.0084(8) -0.0003(8)
C25 0.0150(9) 0.0065(9) 0.0091(9) 0.0011(7) 0.0066(8) 0.0008(7)
C26 0.0123(9) 0.0085(9) 0.0102(9) -0.0024(7) 0.0036(8) -0.0026(7)
C27 0.0147(10) 0.0118(9) 0.0108(9) -0.0020(8) 0.0013(8) -0.0038(8)
C28 0.0072(9) 0.0146(10) 0.0188(11) -0.0009(8) 0.0016(8) -0.0023(7)
C29 0.0074(9) 0.0142(10) 0.0202(11) 0.0028(8) 0.0066(8) 0.0002(7)
C30 0.0107(9) 0.0184(11) 0.0198(11) 0.0016(8) 0.0108(8) 0.0029(8)
C31 0.0103(9) 0.0181(11) 0.0232(12) 0.0028(9) 0.0094(9) 0.0063(8)
C32 0.0181(11) 0.0143(10) 0.0222(11) 0.0017(9) 0.0123(9) 0.0080(8)
C33 0.0223(11) 0.0135(10) 0.0176(11) -0.0015(8) 0.0145(9) 0.0060(8)
C34 0.0265(12) 0.0097(9) 0.0121(10) -0.0040(8) 0.0095(9) 0.0028(8)
C35 0.0248(11) 0.0076(9) 0.0153(10) -0.0020(8) 0.0086(9) 0.0029(8)
C36 0.0242(11) 0.0049(9) 0.0142(10) -0.0026(7) 0.0081(9) -0.0034(8)
C37 0.0193(10) 0.0095(9) 0.0138(10) -0.0040(8) 0.0041(8) -0.0069(8)
C38 0.0129(10) 0.0128(10) 0.0186(11) -0.0010(8) 0.0041(8) -0.0075(8)
C39 0.0179(10) 0.0116(10) 0.0220(11) 0.0027(8) 0.0132(9) -0.0049(8)
C40 0.0184(10) 0.0143(10) 0.0223(11) 0.0030(8) 0.0174(9) -0.0017(8)
C41 0.0283(12) 0.0134(10) 0.0155(11) 0.0040(8) 0.0185(9) 0.0014(8)
C42 0.0309(12) 0.0125(10) 0.0096(9) 0.0008(8) 0.0153(9) 0.0020(9)
C43 0.0312(12) 0.0115(10) 0.0047(9) -0.0005(7) 0.0081(9) -0.0005(9)
C44 0.0269(11) 0.0096(9) 0.0030(9) -0.0017(7) 0.0025(8) -0.0011(8)
C45 0.0178(10) 0.0128(10) 0.0062(9) -0.0014(7) -0.0031(8) -0.0019(8)
C46 0.0165(10) 0.0154(10) 0.0085(9) 0.0006(8) -0.0052(8) -0.0001(8)
C47 0.0091(9) 0.0177(10) 0.0155(11) 0.0030(8) -0.0026(8) 0.0009(8)
C48 0.0087(9) 0.0195(11) 0.0198(11) 0.0036(9) 0.0015(8) 0.0056(8)
C49 0.0142(10) 0.0133(10) 0.0193(11) 0.0053(8) 0.0008(8) 0.0079(8)
C50 0.0179(10) 0.0139(10) 0.0179(11) 0.0037(8) 0.0072(9) 0.0101(8)
C51 0.0233(11) 0.0084(9) 0.0164(10) 0.0021(8) 0.0069(9) 0.0068(8)
C52 0.0267(12) 0.0076(9) 0.0144(10) 0.0050(8) 0.0081(9) 0.0047(8)
C53 0.0231(11) 0.0069(9) 0.0158(10) 0.0016(8) 0.0093(9) -0.0016(8)
C54 0.0261(12) 0.0095(9) 0.0157(10) 0.0030(8) 0.0125(9) -0.0045(8)
C55 0.0287(12) 0.0113(10) 0.0128(10) 0.0049(8) 0.0147(9) -0.0005(8)
C56 0.0314(12) 0.0103(10) 0.0074(9) 0.0043(7) 0.0077(9) 0.0025(9)
C57 0.0294(12) 0.0133(10) 0.0031(9) 0.0015(7) 0.0034(8) 0.0013(9)
C58 0.0214(11) 0.0188(11) 0.0054(9) 0.0035(8) -0.0030(8) 0.0047(9)
C59 0.0188(11) 0.0144(10) 0.0112(10) 0.0061(8) -0.0030(8) 0.0070(8)
C60 0.0258(11) 0.0092(9) 0.0105(10) 0.0061(8) 0.0047(9) 0.0055(8)
C101 0.0163(10) 0.0170(10) 0.0101(10) 0.0051(8) 0.0041(8) 0.0021(8)
C107 0.0147(10) 0.0149(10) 0.0252(12) 0.0061(9) 0.0124(9) 0.0050(8)
C111 0.0150(10) 0.0194(11) 0.0244(12) 0.0039(9) 0.0130(9) -0.0010(8)
C124 0.0384(13) 0.0105(10) 0.0113(10) 0.0006(8) 0.0168(10) -0.0007(9)
C201 0.0307(14) 0.0203(12) 0.0363(15) 0.0102(11) 0.0094(12) 0.0049(10)
C202 0.0136(10) 0.0172(11) 0.0145(10) 0.0011(8) 0.0008(8) -0.0005(8)
C203 0.0144(10) 0.0204(11) 0.0177(11) -0.0012(9) 0.0058(9) 0.0026(8)
C204 0.0152(10) 0.0246(12) 0.0145(10) 0.0037(9) 0.0086(8) -0.0026(9)
F011 0.0624(12) 0.0439(11) 0.0309(9) 0.0247(8) 0.0267(9) 0.0412(9)
F012 0.0314(8) 0.0322(9) 0.0264(8) 0.0203(7) -0.0014(7) -0.0137(7)
F013 0.0335(8) 0.0268(8) 0.0083(6) 0.0051(6) -0.0038(6) -0.0069(6)
F071 0.0250(8) 0.0252(8) 0.0332(9) 0.0156(6) 0.0146(7) 0.0146(6)
F072 0.0307(8) 0.0202(7) 0.0363(9) -0.0031(6) 0.0203(7) 0.0090(6)
F073 0.0142(7) 0.0248(8) 0.0555(11) 0.0048(7) 0.0199(7) 0.0038(6)
F111 0.0239(7) 0.0260(8) 0.0319(8) 0.0168(6) 0.0147(7) 0.0013(6)
F112 0.0235(7) 0.0289(8) 0.0381(9) 0.0043(7) 0.0258(7) -0.0003(6)
F113 0.0213(7) 0.0227(7) 0.0388(9) -0.0057(6) 0.0159(7) -0.0114(6)
F241 0.0419(9) 0.0125(6) 0.0247(8) 0.0007(5) 0.0226(7) 0.0062(6)
F242 0.0411(9) 0.0150(7) 0.0164(7) -0.0055(5) 0.0094(6) -0.0064(6)
F243 0.0731(12) 0.0146(7) 0.0158(7) 0.0005(6) 0.0301(8) 0.0011(7)
O1 0.030(10) 0.017(9) 0.017(9) 0.002(6) 0.003(7) 0.003(7)

_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 C9 1.512(3) . ?
C1 C101 1.535(3) . ?
C1 C2 1.542(3) . ?
C1 C5 1.549(3) . ?
C2 C12 1.376(3) . ?
C2 C3 1.442(3) . ?
C3 C15 1.398(3) . ?
C3 C4 1.449(3) . ?
C4 C18 1.394(3) . ?
C4 C5 1.442(3) . ?
C5 C6 1.373(3) . ?
C6 C20 1.447(3) . ?
C6 C7 1.537(3) . ?
C7 C8 1.513(3) . ?
C7 C107 1.537(3) . ?
C7 C22 1.548(3) . ?
C8 C25 1.367(3) . ?
C8 C9 1.481(3) . ?
C9 C10 1.371(3) . ?
C10 C26 1.469(3) . ?
C10 C11 1.515(3) . ?
C11 C111 1.538(3) . ?
C11 C12 1.541(3) . ?
C11 C29 1.549(3) . ?
C12 C13 1.437(3) . ?
C13 C14 1.403(3) . ?
C13 C30 1.453(3) . ?
C14 C15 1.433(3) . ?
C14 C33 1.455(3) . ?
C15 C16 1.455(3) . ?
C16 C17 1.383(3) . ?
C16 C34 1.454(3) . ?
C17 C18 1.457(3) . ?
C17 C37 1.458(3) . ?
C18 C19 1.440(3) . ?
C19 C20 1.395(3) . ?
C19 C38 1.460(3) . ?
C20 C21 1.442(3) . ?
C21 C40 1.400(3) . ?
C21 C22 1.438(3) . ?
C22 C23 1.370(3) . ?
C23 C42 1.438(3) . ?
C23 C24 1.541(3) . ?
C24 C25 1.522(3) . ?
C24 C124 1.537(3) . ?
C24 C44 1.545(3) . ?
C25 C26 1.461(3) . ?
C26 C27 1.374(3) . ?
C26 O1 1.498(17) . ?
C27 O1 1.442(17) . ?
C27 C45 1.479(3) . ?
C27 C28 1.482(3) . ?
C28 C29 1.378(3) . ?
C28 C47 1.444(3) . ?
C29 C30 1.432(3) . ?
C30 C31 1.405(3) . ?
C31 C48 1.442(3) . ?
C31 C32 1.456(3) . ?
C32 C33 1.392(3) . ?
C32 C50 1.456(3) . ?
C33 C34 1.450(3) . ?
C34 C35 1.394(3) . ?
C35 C36 1.450(3) . ?
C35 C51 1.455(3) . ?
C36 C37 1.394(3) . ?
C36 C53 1.450(3) . ?
C37 C38 1.447(3) . ?
C38 C39 1.392(3) . ?
C39 C54 1.451(3) . ?
C39 C40 1.456(3) . ?
C40 C41 1.435(3) . ?
C41 C42 1.399(3) . ?
C41 C55 1.461(3) . ?
C42 C43 1.451(3) . ?
C43 C57 1.404(3) . ?
C43 C44 1.423(3) . ?
C44 C45 1.375(3) . ?
C45 C46 1.446(3) . ?
C46 C58 1.396(3) . ?
C46 C47 1.453(4) . ?
C47 C48 1.397(3) . ?
C48 C49 1.460(3) . ?
C49 C59 1.384(4) . ?
C49 C50 1.451(3) . ?
C50 C51 1.398(3) . ?
C51 C52 1.447(3) . ?
C52 C60 1.397(3) . ?
C52 C53 1.451(3) . ?
C53 C54 1.394(3) . ?
C54 C55 1.450(3) . ?
C55 C56 1.389(3) . ?
C56 C60 1.448(3) . ?
C56 C57 1.462(3) . ?
C57 C58 1.442(4) . ?
C58 C59 1.460(3) . ?
C59 C60 1.450(3) . ?
C101 F011 1.325(3) . ?
C101 F012 1.326(3) . ?
C101 F013 1.335(3) . ?
C107 F071 1.332(3) . ?
C107 F072 1.335(3) . ?
C107 F073 1.338(3) . ?
C111 F111 1.331(3) . ?
C111 F113 1.340(3) . ?
C111 F112 1.343(3) . ?
C124 F241 1.331(3) . ?
C124 F243 1.342(3) . ?
C124 F242 1.344(3) . ?
C201 C202 1.512(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.393(3) . ?
C202 C204 1.398(3) 7_556 ?
C203 C204 1.388(3) . ?
C203 H203 0.9500 . ?
C204 C202 1.399(3) 7_556 ?
C204 H204 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
C9 C1 C101 114.45(17) . . ?
C9 C1 C2 108.69(16) . . ?
C101 C1 C2 111.49(17) . . ?
C9 C1 C5 108.21(16) . . ?
C101 C1 C5 112.09(16) . . ?
C2 C1 C5 101.02(16) . . ?
C12 C2 C3 119.72(19) . . ?
C12 C2 C1 123.99(18) . . ?
C3 C2 C1 109.35(18) . . ?
C15 C3 C2 121.1(2) . . ?
C15 C3 C4 119.6(2) . . ?
C2 C3 C4 109.13(18) . . ?
C18 C4 C5 121.1(2) . . ?
C18 C4 C3 120.2(2) . . ?
C5 C4 C3 108.75(18) . . ?
C6 C5 C4 119.77(19) . . ?
C6 C5 C1 124.36(19) . . ?
C4 C5 C1 109.32(18) . . ?
C5 C6 C20 119.5(2) . . ?
C5 C6 C7 124.79(18) . . ?
C20 C6 C7 109.17(18) . . ?
C8 C7 C107 114.71(17) . . ?
C8 C7 C6 108.66(16) . . ?
C107 C7 C6 111.64(17) . . ?
C8 C7 C22 108.45(17) . . ?
C107 C7 C22 111.32(17) . . ?
C6 C7 C22 101.16(16) . . ?
C25 C8 C9 108.85(18) . . ?
C25 C8 C7 123.89(19) . . ?
C9 C8 C7 122.56(18) . . ?
C10 C9 C8 108.63(17) . . ?
C10 C9 C1 123.45(18) . . ?
C8 C9 C1 123.26(17) . . ?
C9 C10 C26 107.47(17) . . ?
C9 C10 C11 124.87(18) . . ?
C26 C10 C11 122.20(17) . . ?
C10 C11 C111 112.73(17) . . ?
C10 C11 C12 108.97(16) . . ?
C111 C11 C12 113.64(18) . . ?
C10 C11 C29 110.04(17) . . ?
C111 C11 C29 110.05(17) . . ?
C12 C11 C29 100.76(17) . . ?
C2 C12 C13 119.5(2) . . ?
C2 C12 C11 122.69(18) . . ?
C13 C12 C11 109.64(18) . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 C30 119.5(2) . . ?
C12 C13 C30 109.16(19) . . ?
C13 C14 C15 119.12(19) . . ?
C13 C14 C33 120.5(2) . . ?
C15 C14 C33 108.1(2) . . ?
C3 C15 C14 119.2(2) . . ?
C3 C15 C16 120.0(2) . . ?
C14 C15 C16 108.44(19) . . ?
C17 C16 C34 120.3(2) . . ?
C17 C16 C15 120.3(2) . . ?
C34 C16 C15 107.6(2) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 C37 120.2(2) . . ?
C18 C17 C37 107.5(2) . . ?
C4 C18 C19 119.2(2) . . ?
C4 C18 C17 120.1(2) . . ?
C19 C18 C17 108.42(19) . . ?
C20 C19 C18 119.24(19) . . ?
C20 C19 C38 120.2(2) . . ?
C18 C19 C38 108.06(19) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 C6 121.0(2) . . ?
C21 C20 C6 108.90(19) . . ?
C40 C21 C22 120.8(2) . . ?
C40 C21 C20 120.1(2) . . ?
C22 C21 C20 109.18(18) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 C7 124.01(19) . . ?
C21 C22 C7 109.15(19) . . ?
C22 C23 C42 120.0(2) . . ?
C22 C23 C24 123.12(19) . . ?
C42 C23 C24 109.30(19) . . ?
C25 C24 C124 114.20(17) . . ?
C25 C24 C23 108.80(17) . . ?
C124 C24 C23 113.08(18) . . ?
C25 C24 C44 110.01(17) . . ?
C124 C24 C44 109.22(17) . . ?
C23 C24 C44 100.70(16) . . ?
C8 C25 C26 107.71(18) . . ?
C8 C25 C24 124.68(19) . . ?
C26 C25 C24 121.81(18) . . ?
C27 C26 C25 120.95(19) . . ?
C27 C26 C10 120.51(19) . . ?
C25 C26 C10 107.32(17) . . ?
C27 C26 O1 60.1(6) . . ?
C25 C26 O1 124.6(7) . . ?
C10 C26 O1 117.4(7) . . ?
C26 C27 O1 64.2(7) . . ?
C26 C27 C45 119.7(2) . . ?
O1 C27 C45 123.9(7) . . ?
C26 C27 C28 119.86(19) . . ?
O1 C27 C28 116.5(8) . . ?
C45 C27 C28 107.66(18) . . ?
C29 C28 C47 120.4(2) . . ?
C29 C28 C27 121.16(19) . . ?
C47 C28 C27 107.1(2) . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 C11 122.60(19) . . ?
C30 C29 C11 109.92(19) . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 C13 120.0(2) . . ?
C29 C30 C13 108.54(19) . . ?
C30 C31 C48 119.4(2) . . ?
C30 C31 C32 120.1(2) . . ?
C48 C31 C32 107.9(2) . . ?
C33 C32 C50 120.0(2) . . ?
C33 C32 C31 120.0(2) . . ?
C50 C32 C31 107.9(2) . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 C14 119.9(2) . . ?
C34 C33 C14 108.0(2) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 C16 119.7(2) . . ?
C33 C34 C16 107.81(19) . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 C51 119.6(2) . . ?
C36 C35 C51 108.0(2) . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 C53 119.6(2) . . ?
C35 C36 C53 108.06(19) . . ?
C36 C37 C38 120.2(2) . . ?
C36 C37 C17 119.6(2) . . ?
C38 C37 C17 108.21(19) . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 C19 119.5(2) . . ?
C37 C38 C19 107.8(2) . . ?
C38 C39 C54 119.9(2) . . ?
C38 C39 C40 120.3(2) . . ?
C54 C39 C40 107.7(2) . . ?
C21 C40 C41 119.4(2) . . ?
C21 C40 C39 119.8(2) . . ?
C41 C40 C39 108.4(2) . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 C55 120.1(2) . . ?
C40 C41 C55 108.0(2) . . ?
C41 C42 C23 120.9(2) . . ?
C41 C42 C43 119.9(2) . . ?
C23 C42 C43 108.99(19) . . ?
C57 C43 C44 120.4(2) . . ?
C57 C43 C42 120.0(2) . . ?
C44 C43 C42 108.72(19) . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 C24 122.64(19) . . ?
C43 C44 C24 109.9(2) . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 C27 121.15(19) . . ?
C46 C45 C27 107.4(2) . . ?
C58 C46 C45 120.4(2) . . ?
C58 C46 C47 120.3(2) . . ?
C45 C46 C47 108.67(19) . . ?
C48 C47 C28 120.3(2) . . ?
C48 C47 C46 119.8(2) . . ?
C28 C47 C46 109.2(2) . . ?
C47 C48 C31 119.3(2) . . ?
C47 C48 C49 119.8(2) . . ?
C31 C48 C49 108.5(2) . . ?
C59 C49 C50 120.4(2) . . ?
C59 C49 C48 120.2(2) . . ?
C50 C49 C48 107.6(2) . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 C32 119.6(2) . . ?
C49 C50 C32 108.1(2) . . ?
C50 C51 C52 119.7(2) . . ?
C50 C51 C35 120.3(2) . . ?
C52 C51 C35 107.7(2) . . ?
C60 C52 C51 120.4(2) . . ?
C60 C52 C53 119.7(2) . . ?
C51 C52 C53 108.34(19) . . ?
C54 C53 C36 120.3(2) . . ?
C54 C53 C52 120.0(2) . . ?
C36 C53 C52 107.82(19) . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 C39 119.8(2) . . ?
C55 C54 C39 108.03(19) . . ?
C56 C55 C54 119.9(2) . . ?
C56 C55 C41 120.3(2) . . ?
C54 C55 C41 107.8(2) . . ?
C55 C56 C60 120.3(2) . . ?
C55 C56 C57 119.7(2) . . ?
C60 C56 C57 107.8(2) . . ?
C43 C57 C58 119.6(2) . . ?
C43 C57 C56 120.0(2) . . ?
C58 C57 C56 107.9(2) . . ?
C46 C58 C57 119.2(2) . . ?
C46 C58 C59 119.7(2) . . ?
C57 C58 C59 108.3(2) . . ?
C49 C59 C60 120.2(2) . . ?
C49 C59 C58 120.1(2) . . ?
C60 C59 C58 107.6(2) . . ?
C52 C60 C56 120.1(2) . . ?
C52 C60 C59 119.6(2) . . ?
C56 C60 C59 108.4(2) . . ?
F011 C101 F012 107.3(2) . . ?
F011 C101 F013 107.55(19) . . ?
F012 C101 F013 106.78(19) . . ?
F011 C101 C1 112.37(18) . . ?
F012 C101 C1 111.85(18) . . ?
F013 C101 C1 110.72(18) . . ?
F071 C107 F072 106.91(19) . . ?
F071 C107 F073 107.49(19) . . ?
F072 C107 F073 107.73(19) . . ?
F071 C107 C7 111.97(18) . . ?
F072 C107 C7 112.06(18) . . ?
F073 C107 C7 110.45(18) . . ?
F111 C111 F113 107.03(19) . . ?
F111 C111 F112 107.32(19) . . ?
F113 C111 F112 107.36(18) . . ?
F111 C111 C11 112.82(18) . . ?
F113 C111 C11 110.78(19) . . ?
F112 C111 C11 111.27(19) . . ?
F241 C124 F243 107.50(19) . . ?
F241 C124 F242 107.60(18) . . ?
F243 C124 F242 107.00(19) . . ?
F241 C124 C24 112.75(19) . . ?
F243 C124 C24 110.72(18) . . ?
F242 C124 C24 111.02(19) . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C203 C202 C204 117.7(2) . 7_556 ?
C203 C202 C201 121.5(2) . . ?
C204 C202 C201 120.7(2) 7_556 . ?
C204 C203 C202 120.9(2) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C202 121.4(2) . 7_556 ?
C203 C204 H204 119.3 . . ?
C202 C204 H204 119.3 7_556 . ?
C27 O1 C26 55.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        17.91
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 790357'