# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 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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#
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#  from this site to visualise CIF-encoded structures and 
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data_jac02
_database_code_depnum_ccdc_archive 'CCDC 831402'
#TrackingRef 'jyc02.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C28 H30 N O6, C2 F3 O2'

_chemical_formula_sum            'C30 H30 F3 N O8'

_chemical_formula_weight         589.55




_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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/n




_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   16.1696(19)

_cell_length_b                   9.6337(11)

_cell_length_c                   18.988(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 106.742(2)

_cell_angle_gamma                90.00

_cell_volume                     2832.4(6)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9978

_cell_measurement_theta_min      2.39

_cell_measurement_theta_max      27.12



_exptl_crystal_description       Plate

_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.36

_exptl_crystal_size_mid          0.33

_exptl_crystal_size_min          0.11

_exptl_crystal_density_meas      .

_exptl_crystal_density_diffrn    1.383

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1232

_exptl_absorpt_coefficient_mu    0.113

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6474

_exptl_absorpt_correction_T_max  0.7456

_exptl_absorpt_process_details   'SADABS v2008/1, Bruker-AXS, Madison, WI'



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART 1000'

_diffrn_measurement_method       '\w scans; 6 settings'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            42760

_diffrn_reflns_av_R_equivalents  0.0503

_diffrn_reflns_av_sigmaI/netI    0.0329

_diffrn_reflns_limit_h_min       -20

_diffrn_reflns_limit_h_max       20

_diffrn_reflns_limit_k_min       -12

_diffrn_reflns_limit_k_max       12

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         1.96

_diffrn_reflns_theta_max         27.61

_reflns_number_total             6554

_reflns_number_gt                4759

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART v5.630'

_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'

_computing_data_reduction        'Bruker SAINT-Plus v7.66A'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Bruker XP v5.1'

_computing_publication_material  'Bruker XCIF 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 matrix'
_refine_ls_weighting_scheme      Sigma
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_atom_sites_solution_primary     'Direct methods'
_atom_sites_solution_secondary   'Difference Fourier map'
_atom_sites_solution_hydrogens   'Geometric positions'
_refine_ls_hydrogen_treatment    Riding
_chemical_absolute_configuration ?
_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6554

_refine_ls_number_parameters     410

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0733

_refine_ls_R_factor_gt           0.0492

_refine_ls_wR_factor_ref         0.0735

_refine_ls_wR_factor_gt          0.0710

_refine_ls_goodness_of_fit_ref   2.325

_refine_ls_restrained_S_all      2.325

_refine_ls_shift/su_max          0.013

_refine_ls_shift/su_mean         0.001




_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











































































N1 N 0.05483(7) 0.12098(12) 0.10900(6) 0.0165(3) Uani 1 1 d . . .
H1 H 0.0155 0.0777 0.0696 0.020 Uiso 1 1 calc R . .
O1 O -0.15787(6) 0.37811(12) 0.04888(6) 0.0253(3) Uani 1 1 d . . .
H1A H -0.1975 0.3668 0.0095 0.038 Uiso 1 1 calc R . .
O2 O -0.07585(7) 0.27969(12) -0.01471(6) 0.0284(3) Uani 1 1 d . . .
O3 O 0.06699(6) 0.08058(11) -0.02941(6) 0.0230(3) Uani 1 1 d . . .
O4 O 0.11701(7) 0.29747(11) -0.03610(6) 0.0254(3) Uani 1 1 d . . .
O5 O 0.19182(7) 0.27767(12) 0.25753(6) 0.0246(3) Uani 1 1 d . . .
O6 O 0.25392(7) 0.07880(11) 0.30737(6) 0.0262(3) Uani 1 1 d . . .
H6 H 0.2460 0.1105 0.3461 0.039 Uiso 1 1 calc R . .
C1 C 0.00357(9) 0.20228(15) 0.15180(8) 0.0173(4) Uani 1 1 d . . .
H1B H 0.0412 0.2178 0.2031 0.021 Uiso 1 1 calc R . .
C2 C -0.01081(9) 0.34193(15) 0.11090(8) 0.0183(4) Uani 1 1 d . . .
H2 H -0.0226 0.4167 0.1433 0.022 Uiso 1 1 calc R . .
C3 C 0.07549(9) 0.36795(16) 0.09516(8) 0.0200(4) Uani 1 1 d . . .
H3A H 0.1176 0.4097 0.1385 0.024 Uiso 1 1 calc R . .
H3B H 0.0678 0.4312 0.0527 0.024 Uiso 1 1 calc R . .
C4 C 0.10647(9) 0.22524(16) 0.07805(8) 0.0184(4) Uani 1 1 d . . .
C5 C 0.20300(9) 0.19184(16) 0.11648(8) 0.0214(4) Uani 1 1 d . . .
H5A H 0.2303 0.1505 0.0809 0.026 Uiso 1 1 calc R . .
H5B H 0.2347 0.2775 0.1368 0.026 Uiso 1 1 calc R . .
C6 C 0.20482(9) 0.08896(16) 0.17819(8) 0.0204(4) Uani 1 1 d . . .
H6A H 0.2534 0.0220 0.1830 0.025 Uiso 1 1 calc R . .
C7 C 0.11791(9) 0.01044(16) 0.15125(8) 0.0189(4) Uani 1 1 d . . .
H7 H 0.1241 -0.0612 0.1150 0.023 Uiso 1 1 calc R . .
C8 C -0.07683(9) 0.13037(15) 0.15509(8) 0.0180(4) Uani 1 1 d . . .
H8 H -0.1160 0.0987 0.1105 0.022 Uiso 1 1 calc R . .
C9 C -0.09626(10) 0.10853(15) 0.21724(9) 0.0218(4) Uani 1 1 d . . .
H9 H -0.0532 0.1299 0.2618 0.026 Uiso 1 1 calc R . .
C10 C -0.17896(10) 0.05398(16) 0.22311(9) 0.0235(4) Uani 1 1 d . . .
C11 C -0.25476(10) 0.07109(19) 0.16676(10) 0.0361(5) Uani 1 1 d . . .
H11 H -0.2535 0.1183 0.1232 0.043 Uiso 1 1 calc R . .
C12 C -0.33187(11) 0.0204(2) 0.17324(11) 0.0445(5) Uani 1 1 d . . .
H12 H -0.3832 0.0322 0.1339 0.053 Uiso 1 1 calc R . .
C13 C -0.33501(12) -0.04706(19) 0.23610(11) 0.0418(5) Uani 1 1 d . . .
H13 H -0.3883 -0.0818 0.2404 0.050 Uiso 1 1 calc R . .
C14 C -0.26098(12) -0.0639(2) 0.29243(11) 0.0439(5) Uani 1 1 d . . .
H14 H -0.2628 -0.1110 0.3359 0.053 Uiso 1 1 calc R . .
C15 C -0.18313(11) -0.01265(19) 0.28648(10) 0.0352(5) Uani 1 1 d . . .
H15 H -0.1322 -0.0234 0.3263 0.042 Uiso 1 1 calc R . .
C16 C -0.08479(10) 0.33065(16) 0.04104(9) 0.0202(4) Uani 1 1 d . . .
C17 C 0.09107(10) 0.19273(18) -0.00293(9) 0.0199(4) Uani 1 1 d . . .
C18 C 0.13075(11) 0.27246(18) -0.10823(9) 0.0279(4) Uani 1 1 d . . .
H18A H 0.1076 0.3510 -0.1417 0.034 Uiso 1 1 calc R . .
H18B H 0.1005 0.1867 -0.1303 0.034 Uiso 1 1 calc R . .
C19 C 0.22513(12) 0.2581(2) -0.09749(11) 0.0497(6) Uani 1 1 d . . .
H19A H 0.2549 0.3413 -0.0731 0.075 Uiso 1 1 calc R . .
H19B H 0.2359 0.2470 -0.1454 0.075 Uiso 1 1 calc R . .
H19C H 0.2468 0.1765 -0.0669 0.075 Uiso 1 1 calc R . .
C20 C 0.21566(9) 0.16037(18) 0.25144(9) 0.0211(4) Uani 1 1 d . . .
C21 C 0.09057(9) -0.06187(16) 0.20986(8) 0.0187(4) Uani 1 1 d . . .
H21 H 0.0774 -0.0076 0.2470 0.022 Uiso 1 1 calc R . .
C22 C 0.08368(9) -0.19882(17) 0.21268(8) 0.0203(4) Uani 1 1 d . . .
H22 H 0.0867 -0.2503 0.1708 0.024 Uiso 1 1 calc R . .
C23 C 0.07173(9) -0.27727(16) 0.27532(9) 0.0194(4) Uani 1 1 d . . .
C24 C 0.07897(9) -0.42106(17) 0.27592(9) 0.0233(4) Uani 1 1 d . . .
H24 H 0.0865 -0.4672 0.2340 0.028 Uiso 1 1 calc R . .
C25 C 0.07533(10) -0.49840(18) 0.33660(10) 0.0293(4) Uani 1 1 d . . .
H25 H 0.0804 -0.5966 0.3361 0.035 Uiso 1 1 calc R . .
C26 C 0.06435(10) -0.43263(19) 0.39730(10) 0.0325(4) Uani 1 1 d . . .
H26 H 0.0630 -0.4849 0.4394 0.039 Uiso 1 1 calc R . .
C27 C 0.05526(11) -0.28974(19) 0.39706(10) 0.0322(4) Uani 1 1 d . . .
H27 H 0.0465 -0.2443 0.4387 0.039 Uiso 1 1 calc R . .
C28 C 0.05880(10) -0.21340(18) 0.33704(9) 0.0273(4) Uani 1 1 d . . .
H28 H 0.0523 -0.1154 0.3376 0.033 Uiso 1 1 calc R . .
C31 C 0.10373(12) 0.1596(3) 0.48071(11) 0.0397(5) Uani 1 1 d . . .
C32 C 0.13690(10) 0.14689(16) 0.41338(9) 0.0227(4) Uani 1 1 d . A .
F1 F 0.1353(4) 0.2727(5) 0.5180(2) 0.0879(15) Uani 0.751(12) 1 d P A 1
F2 F 0.0205(3) 0.1790(11) 0.4627(3) 0.115(2) Uani 0.751(12) 1 d P A 1
F3 F 0.1266(4) 0.0589(4) 0.5255(3) 0.0929(18) Uani 0.751(12) 1 d P A 1
F1B F 0.0967(17) 0.2814(10) 0.5038(10) 0.101(6) Uani 0.249(12) 1 d P A 2
F2B F 0.0292(10) 0.0975(19) 0.4709(9) 0.091(6) Uani 0.249(12) 1 d P A 2
F3B F 0.1501(11) 0.098(3) 0.5382(9) 0.158(9) Uani 0.249(12) 1 d P A 2
O7 O 0.21844(7) 0.14479(12) 0.42813(6) 0.0301(3) Uani 1 1 d . . .
O8 O 0.08289(6) 0.13944(11) 0.35356(6) 0.0266(3) Uani 1 1 d . . .




_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













































N1 0.0139(7) 0.0204(8) 0.0146(7) 0.0002(6) 0.0030(5) -0.0010(6)
O1 0.0174(6) 0.0362(7) 0.0190(6) -0.0020(6) -0.0001(5) 0.0051(6)
O2 0.0246(6) 0.0397(8) 0.0197(7) -0.0054(6) 0.0045(5) 0.0041(6)
O3 0.0244(6) 0.0239(7) 0.0217(6) -0.0034(5) 0.0081(5) -0.0048(5)
O4 0.0306(7) 0.0284(7) 0.0190(6) 0.0022(5) 0.0099(5) -0.0062(5)
O5 0.0236(6) 0.0257(7) 0.0229(7) -0.0009(5) 0.0040(5) -0.0012(5)
O6 0.0233(6) 0.0350(7) 0.0187(6) 0.0016(6) 0.0037(5) 0.0045(5)
C1 0.0148(8) 0.0228(9) 0.0144(9) -0.0014(7) 0.0043(7) 0.0010(7)
C2 0.0185(8) 0.0172(9) 0.0184(9) -0.0026(7) 0.0040(7) -0.0007(7)
C3 0.0211(9) 0.0199(9) 0.0183(9) -0.0010(7) 0.0045(7) -0.0025(7)
C4 0.0160(8) 0.0221(9) 0.0171(9) 0.0005(7) 0.0048(7) -0.0042(7)
C5 0.0142(8) 0.0303(10) 0.0190(9) -0.0006(8) 0.0036(7) -0.0030(7)
C6 0.0150(8) 0.0266(10) 0.0193(9) 0.0022(7) 0.0044(7) 0.0016(7)
C7 0.0174(8) 0.0200(9) 0.0186(9) 0.0009(7) 0.0042(7) 0.0033(7)
C8 0.0136(8) 0.0187(9) 0.0202(9) -0.0015(7) 0.0026(7) 0.0002(7)
C9 0.0177(9) 0.0235(10) 0.0226(10) 0.0017(8) 0.0034(7) 0.0031(7)
C10 0.0210(9) 0.0230(10) 0.0291(10) 0.0025(8) 0.0114(8) 0.0027(8)
C11 0.0255(10) 0.0446(13) 0.0398(12) 0.0148(10) 0.0121(9) 0.0001(9)
C12 0.0215(10) 0.0558(14) 0.0557(14) 0.0139(11) 0.0102(10) -0.0018(10)
C13 0.0294(11) 0.0388(12) 0.0648(15) 0.0047(11) 0.0256(11) -0.0049(10)
C14 0.0458(13) 0.0496(14) 0.0461(13) 0.0138(11) 0.0288(11) -0.0027(11)
C15 0.0302(10) 0.0456(12) 0.0321(11) 0.0095(9) 0.0125(9) 0.0016(9)
C16 0.0195(9) 0.0182(9) 0.0222(10) 0.0037(8) 0.0048(7) -0.0003(7)
C17 0.0145(8) 0.0252(10) 0.0204(9) 0.0034(8) 0.0057(7) -0.0004(7)
C18 0.0375(11) 0.0319(11) 0.0179(10) 0.0026(8) 0.0133(8) -0.0009(9)
C19 0.0403(12) 0.0682(16) 0.0480(14) -0.0132(11) 0.0243(11) -0.0074(11)
C20 0.0112(8) 0.0296(10) 0.0213(9) 0.0040(8) 0.0027(7) -0.0035(8)
C21 0.0145(8) 0.0231(10) 0.0176(9) -0.0005(7) 0.0033(7) 0.0028(7)
C22 0.0147(8) 0.0268(10) 0.0181(9) -0.0022(8) 0.0029(7) 0.0011(7)
C23 0.0131(8) 0.0206(9) 0.0225(10) 0.0017(8) 0.0017(7) -0.0010(7)
C24 0.0174(9) 0.0247(10) 0.0261(10) -0.0022(8) 0.0037(7) -0.0010(7)
C25 0.0238(10) 0.0240(10) 0.0392(12) 0.0083(9) 0.0079(9) 0.0002(8)
C26 0.0310(10) 0.0355(12) 0.0337(11) 0.0128(9) 0.0138(9) 0.0006(9)
C27 0.0353(11) 0.0366(12) 0.0303(11) 0.0018(9) 0.0184(9) 0.0016(9)
C28 0.0309(10) 0.0236(10) 0.0308(11) 0.0016(8) 0.0143(8) 0.0001(8)
C31 0.0250(11) 0.0614(17) 0.0306(13) -0.0081(12) 0.0047(9) 0.0018(11)
C32 0.0237(10) 0.0207(9) 0.0220(10) -0.0007(8) 0.0040(8) -0.0013(8)
F1 0.095(3) 0.111(3) 0.0551(17) -0.058(2) 0.0176(17) 0.0022(18)
F2 0.0289(18) 0.277(7) 0.0387(15) -0.030(3) 0.0109(13) 0.025(3)
F3 0.137(5) 0.092(3) 0.070(3) 0.0484(17) 0.062(3) 0.021(2)
F1B 0.205(17) 0.033(5) 0.122(10) 0.037(6) 0.138(11) 0.039(7)
F2B 0.059(9) 0.156(11) 0.074(8) -0.054(8) 0.047(8) -0.089(9)
F3B 0.054(6) 0.40(3) 0.032(5) 0.082(10) 0.033(5) 0.104(10)
O7 0.0178(6) 0.0507(8) 0.0195(6) -0.0011(6) 0.0015(5) -0.0011(6)
O8 0.0228(6) 0.0307(7) 0.0224(7) -0.0024(5) 0.0002(5) -0.0014(5)



_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.

;




_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag















































N1 C4 1.5278(18) . ?
N1 C7 1.5317(17) . ?
N1 C1 1.5326(17) . ?
O1 C16 1.3149(17) . ?
O2 C16 1.2127(18) . ?
O3 C17 1.2078(17) . ?
O4 C17 1.3201(17) . ?
O4 C18 1.4692(17) . ?
O5 C20 1.2102(18) . ?
O6 C20 1.3228(17) . ?
C1 C8 1.4903(19) . ?
C1 C2 1.537(2) . ?
C2 C16 1.513(2) . ?
C2 C3 1.5296(19) . ?
C3 C4 1.530(2) . ?
C4 C17 1.518(2) . ?
C4 C5 1.554(2) . ?
C5 C6 1.529(2) . ?
C6 C20 1.516(2) . ?
C6 C7 1.548(2) . ?
C7 C21 1.484(2) . ?
C8 C9 1.323(2) . ?
C9 C10 1.471(2) . ?
C10 C15 1.382(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.377(2) . ?
C12 C13 1.373(2) . ?
C13 C14 1.366(2) . ?
C14 C15 1.387(2) . ?
C18 C19 1.487(2) . ?
C21 C22 1.326(2) . ?
C22 C23 1.468(2) . ?
C23 C24 1.390(2) . ?
C23 C28 1.392(2) . ?
C24 C25 1.387(2) . ?
C25 C26 1.371(2) . ?
C26 C27 1.384(2) . ?
C27 C28 1.371(2) . ?
C31 F1B 1.269(11) . ?
C31 F3 1.272(4) . ?
C31 F3B 1.280(13) . ?
C31 F2 1.303(4) . ?
C31 F2B 1.311(10) . ?
C31 F1 1.319(4) . ?
C31 C32 1.527(2) . ?
C32 O8 1.2193(17) . ?
C32 O7 1.2666(18) . ?




_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














































































C4 N1 C7 107.65(11) . . ?
C4 N1 C1 107.88(11) . . ?
C7 N1 C1 117.25(11) . . ?
C17 O4 C18 118.26(12) . . ?
C8 C1 N1 113.34(12) . . ?
C8 C1 C2 114.91(12) . . ?
N1 C1 C2 101.87(11) . . ?
C16 C2 C3 112.08(13) . . ?
C16 C2 C1 110.27(12) . . ?
C3 C2 C1 103.20(12) . . ?
C2 C3 C4 105.50(12) . . ?
C17 C4 N1 107.80(12) . . ?
C17 C4 C3 115.61(13) . . ?
N1 C4 C3 105.10(11) . . ?
C17 C4 C5 106.40(12) . . ?
N1 C4 C5 105.64(11) . . ?
C3 C4 C5 115.61(12) . . ?
C6 C5 C4 106.80(12) . . ?
C20 C6 C5 112.38(13) . . ?
C20 C6 C7 112.28(12) . . ?
C5 C6 C7 104.38(12) . . ?
C21 C7 N1 114.94(12) . . ?
C21 C7 C6 114.82(12) . . ?
N1 C7 C6 103.75(11) . . ?
C9 C8 C1 123.07(14) . . ?
C8 C9 C10 125.41(15) . . ?
C15 C10 C11 118.25(15) . . ?
C15 C10 C9 120.36(15) . . ?
C11 C10 C9 121.36(15) . . ?
C12 C11 C10 120.75(17) . . ?
C13 C12 C11 120.44(18) . . ?
C14 C13 C12 119.58(17) . . ?
C13 C14 C15 120.34(18) . . ?
C10 C15 C14 120.62(17) . . ?
O2 C16 O1 125.22(15) . . ?
O2 C16 C2 122.11(14) . . ?
O1 C16 C2 112.65(14) . . ?
O3 C17 O4 126.43(15) . . ?
O3 C17 C4 123.05(14) . . ?
O4 C17 C4 110.09(13) . . ?
O4 C18 C19 108.20(14) . . ?
O5 C20 O6 124.48(15) . . ?
O5 C20 C6 123.76(14) . . ?
O6 C20 C6 111.76(14) . . ?
C22 C21 C7 122.94(15) . . ?
C21 C22 C23 125.23(15) . . ?
C24 C23 C28 117.80(15) . . ?
C24 C23 C22 119.29(15) . . ?
C28 C23 C22 122.78(15) . . ?
C25 C24 C23 121.22(16) . . ?
C26 C25 C24 119.78(17) . . ?
C25 C26 C27 119.74(17) . . ?
C28 C27 C26 120.42(17) . . ?
C27 C28 C23 121.00(17) . . ?
F1B C31 F3 120.8(7) . . ?
F1B C31 F3B 103.1(10) . . ?
F3 C31 F3B 24.3(14) . . ?
F1B C31 F2 76.7(9) . . ?
F3 C31 F2 111.4(4) . . ?
F3B C31 F2 126.7(6) . . ?
F1B C31 F2B 107.5(9) . . ?
F3 C31 F2B 79.9(9) . . ?
F3B C31 F2B 101.4(10) . . ?
F2 C31 F2B 35.9(7) . . ?
F1B C31 F1 27.2(11) . . ?
F3 C31 F1 106.2(3) . . ?
F3B C31 F1 83.5(13) . . ?
F2 C31 F1 103.5(4) . . ?
F2B C31 F1 130.6(7) . . ?
F1B C31 C32 116.8(5) . . ?
F3 C31 C32 113.2(3) . . ?
F3B C31 C32 114.6(6) . . ?
F2 C31 C32 112.1(3) . . ?
F2B C31 C32 112.1(7) . . ?
F1 C31 C32 109.9(2) . . ?
O8 C32 O7 128.74(16) . . ?
O8 C32 C31 117.03(15) . . ?
O7 C32 C31 114.23(15) . . ?




_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A



N1 H1 O3 0.93 2.02 2.8670(16) 149.8 3
O1 H1A O7 0.84 1.74 2.5814(14) 176.1 4_565
O6 H6 O7 0.84 1.77 2.5979(15) 168.4 .



_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        27.61

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.281

_refine_diff_density_min         -0.312

_refine_diff_density_rms         0.055