# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd15058
_database_code_depnum_ccdc_archive 'CCDC 1496588'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H22 F14 N2 Na O7'
_chemical_formula_weight         955.60

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.857(2)
_cell_length_b                   15.141(3)
_cell_length_c                   17.359(3)
_cell_angle_alpha                108.566(4)
_cell_angle_beta                 96.630(4)
_cell_angle_gamma                96.910(4)
_cell_volume                     2649.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1895
_cell_measurement_theta_min      4.872
_cell_measurement_theta_max      40.853

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.121
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15334
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.254
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9835
_reflns_number_gt                4274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0940P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9835
_refine_ls_number_parameters     614
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2064
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.113 0.500 0.500 831 208 ' '
_platon_squeeze_details          
;
;



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
Na1 Na 0.74949(15) 0.76721(9) 0.04652(9) 0.0827(5) Uani 1 1 d . . . . .
O1 O 0.7334(2) 0.61431(16) 0.04146(17) 0.0842(8) Uani 1 1 d . . . . .
O2 O 0.7438(3) 0.34735(15) 0.05331(15) 0.0828(8) Uani 1 1 d . . . . .
H2 H 0.7037 0.2937 0.0319 0.124 Uiso 1 1 calc DR U . . .
O3 O 1.0591(3) 0.22565(17) -0.13310(18) 0.0916(8) Uani 1 1 d . . . . .
O4 O 0.2336(2) 1.09494(15) -0.02104(14) 0.0717(7) Uani 1 1 d . . . . .
O5 O 0.2655(2) 0.81636(15) -0.04949(14) 0.0724(7) Uani 1 1 d . . . . .
H5 H 0.1955 0.8054 -0.0378 0.109 Uiso 1 1 calc R U . . .
O6 O 0.6505(2) 0.84559(16) 0.15872(14) 0.0735(7) Uani 1 1 d . . . . .
O7 O 0.5659(8) 0.6917(5) -0.0711(5) 0.177(3) Uani 0.6 1 d D U P A 1
H7A H 0.5357 0.6733 -0.1243 0.212 Uiso 0.6 1 d DR U P A 1
H7B H 0.4633 0.6706 -0.0828 0.212 Uiso 0.6 1 d DR U P A 1
O7' O 0.6873(14) 0.7049(8) -0.0966(7) 0.184(4) Uani 0.4 1 d D U P A 2
H7C H 0.7646 0.7219 -0.1101 0.221 Uiso 0.4 1 d DR U P A 2
H7D H 0.6221 0.6713 -0.1329 0.221 Uiso 0.4 1 d DR U P A 2
N1 N 0.6779(3) 0.5098(2) 0.1034(2) 0.0754(9) Uani 1 1 d . . . . .
N2 N 0.1606(3) 0.9406(2) -0.09155(18) 0.0660(8) Uani 1 1 d . . . . .
C1 C 0.7317(3) 0.5348(2) 0.0455(2) 0.0662(10) Uani 1 1 d . . . . .
C2 C 0.7932(3) 0.4629(2) -0.0092(2) 0.0584(9) Uani 1 1 d . . . . .
C3 C 0.8540(3) 0.4885(2) -0.0678(2) 0.0741(10) Uani 1 1 d . . . . .
H3 H 0.8522 0.5484 -0.0712 0.089 Uiso 1 1 calc R U . . .
C4 C 0.9165(3) 0.4278(2) -0.1205(2) 0.0710(10) Uani 1 1 d . . . . .
H4 H 0.9533 0.4456 -0.1603 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9236(3) 0.3390(2) -0.1132(2) 0.0633(9) Uani 1 1 d . . . . .
C6 C 0.8679(3) 0.3136(2) -0.0548(2) 0.0653(9) Uani 1 1 d . . . . .
H6 H 0.8757 0.2554 -0.0492 0.078 Uiso 1 1 calc R U . . .
C7 C 0.7991(3) 0.3732(2) -0.0032(2) 0.0615(9) Uani 1 1 d . . . . .
C8 C 0.9996(3) 0.2732(2) -0.1632(2) 0.0693(10) Uani 1 1 d . . . . .
C9 C 1.0034(3) 0.2659(2) -0.2512(3) 0.0746(10) Uani 1 1 d . . . . .
C10 C 0.9048(4) 0.2843(3) -0.2991(3) 0.0959(13) Uani 1 1 d . . . . .
H10 H 0.8357 0.3047 -0.2760 0.115 Uiso 1 1 calc R U . . .
C11 C 0.9096(5) 0.2722(4) -0.3815(3) 0.1189(17) Uani 1 1 d . . . . .
H11 H 0.8437 0.2846 -0.4137 0.143 Uiso 1 1 calc R U . . .
C12 C 1.0122(6) 0.2419(4) -0.4151(3) 0.1195(17) Uani 1 1 d . . . . .
H12 H 1.0163 0.2333 -0.4702 0.143 Uiso 1 1 calc R U . . .
C13 C 1.1090(5) 0.2244(4) -0.3659(4) 0.1196(17) Uani 1 1 d . . . . .
H13 H 1.1791 0.2048 -0.3881 0.144 Uiso 1 1 calc R U . . .
C14 C 1.1037(4) 0.2354(3) -0.2867(3) 0.0932(13) Uani 1 1 d . . . . .
H14 H 1.1695 0.2219 -0.2552 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6274(4) 0.5692(2) 0.1671(2) 0.0708(10) Uani 1 1 d . . . . .
C16 C 0.6602(5) 0.5711(3) 0.2468(3) 0.0938(13) Uani 1 1 d . . . . .
C17 C 0.6132(5) 0.6253(3) 0.3104(3) 0.1003(14) Uani 1 1 d . . . . .
C18 C 0.5299(4) 0.6858(3) 0.3009(3) 0.0859(12) Uani 1 1 d . . . . .
C19 C 0.4946(4) 0.6832(3) 0.2203(3) 0.0805(11) Uani 1 1 d . . . . .
C20 C 0.5408(3) 0.6258(2) 0.1558(2) 0.0692(10) Uani 1 1 d . . . . .
C21 C 0.4823(6) 0.7454(5) 0.3743(4) 0.1174(17) Uani 1 1 d . . . . .
C22 C 0.2372(3) 1.0110(2) -0.0300(2) 0.0564(8) Uani 1 1 d . . . . .
C23 C 0.3256(3) 0.9809(2) 0.02443(18) 0.0516(8) Uani 1 1 d . . . . .
C24 C 0.4058(3) 1.0510(2) 0.0889(2) 0.0648(9) Uani 1 1 d . . . . .
H24 H 0.4013 1.1138 0.0952 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4908(3) 1.0321(2) 0.1433(2) 0.0642(9) Uani 1 1 d . . . . .
H25 H 0.5410 1.0811 0.1866 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5013(3) 0.9378(2) 0.13290(19) 0.0565(8) Uani 1 1 d . . . . .
C27 C 0.4253(3) 0.8667(2) 0.06835(19) 0.0575(8) Uani 1 1 d . . . . .
H27 H 0.4331 0.8043 0.0613 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3365(3) 0.8860(2) 0.01294(19) 0.0552(8) Uani 1 1 d . . . . .
C29 C 0.5969(3) 0.9109(2) 0.1875(2) 0.0588(8) Uani 1 1 d . . . . .
C30 C 0.6241(3) 0.9645(2) 0.2775(2) 0.0672(9) Uani 1 1 d . . . . .
C31 C 0.7402(4) 0.9662(3) 0.3214(3) 0.0833(11) Uani 1 1 d . . . . .
H31 H 0.8007 0.9364 0.2941 0.100 Uiso 1 1 calc R U . . .
C32 C 0.7657(5) 1.0122(4) 0.4056(3) 0.1104(16) Uani 1 1 d . . . . .
H32 H 0.8432 1.0122 0.4346 0.132 Uiso 1 1 calc R U . . .
C33 C 0.6785(5) 1.0579(4) 0.4473(3) 0.1116(16) Uani 1 1 d . . . . .
H33 H 0.6974 1.0901 0.5037 0.134 Uiso 1 1 calc R U . . .
C34 C 0.5640(5) 1.0552(4) 0.4043(3) 0.1159(17) Uani 1 1 d . . . . .
H34 H 0.5036 1.0841 0.4324 0.139 Uiso 1 1 calc R U . . .
C35 C 0.5357(4) 1.0105(3) 0.3200(2) 0.0899(13) Uani 1 1 d . . . . .
H35 H 0.4579 1.0110 0.2916 0.108 Uiso 1 1 calc R U . . .
C36 C 0.0768(3) 0.9505(2) -0.1551(2) 0.0593(8) Uani 1 1 d . . . . .
C37 C -0.0116(3) 1.0096(2) -0.1431(2) 0.0613(9) Uani 1 1 d . . . . .
C38 C -0.0918(3) 1.0151(3) -0.2083(2) 0.0693(10) Uani 1 1 d . . . . .
C39 C -0.0887(3) 0.9614(3) -0.2893(2) 0.0796(11) Uani 1 1 d . . . . .
C40 C -0.0018(4) 0.8988(3) -0.3003(2) 0.0870(12) Uani 1 1 d . . . . .
C41 C 0.0782(4) 0.8950(3) -0.2359(2) 0.0766(10) Uani 1 1 d . . . . .
C42 C -0.1712(6) 0.9673(5) -0.3618(3) 0.1174(18) Uani 1 1 d . . . . .
F1 F 0.7489(3) 0.5189(2) 0.26146(17) 0.1410(11) Uani 1 1 d . . . . .
F2 F 0.6519(3) 0.6231(2) 0.38714(17) 0.1537(12) Uani 1 1 d . . . . .
F3 F 0.4106(2) 0.73586(18) 0.20453(16) 0.1087(8) Uani 1 1 d . . . . .
F4 F 0.4976(2) 0.62537(16) 0.08040(13) 0.0932(7) Uani 1 1 d . . . . .
F5 F 0.5721(4) 0.7954(3) 0.4316(2) 0.209(2) Uani 1 1 d . . . . .
F6 F 0.4074(4) 0.6971(3) 0.4037(2) 0.1879(18) Uani 1 1 d . . . . .
F7 F 0.4107(4) 0.8047(3) 0.3569(2) 0.1587(13) Uani 1 1 d . . . . .
F8 F -0.02615(19) 1.05960(15) -0.06677(12) 0.0812(6) Uani 1 1 d . . . . .
F9 F -0.1764(2) 1.07345(17) -0.19105(14) 0.1002(7) Uani 1 1 d . . . . .
F10 F 0.0052(3) 0.8429(2) -0.37565(14) 0.1319(10) Uani 1 1 d . . . . .
F11 F 0.1623(2) 0.83558(17) -0.24979(13) 0.1108(8) Uani 1 1 d . . . . .
F12 F -0.2333(3) 1.0373(3) -0.34522(19) 0.1531(13) Uani 1 1 d . . . . .
F13 F -0.1076(4) 0.9771(4) -0.4175(2) 0.218(2) Uani 1 1 d . . . . .
F14 F -0.2544(5) 0.8964(3) -0.3950(3) 0.236(3) Uani 1 1 d . . . . .
H1 H 0.691(4) 0.452(3) 0.106(3) 0.123(16) Uiso 1 1 d . . . . .
H2A H 0.183(4) 0.889(3) -0.092(3) 0.118(17) 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
Na1 O4 2.258(2) 2_675 ?
Na1 O1 2.273(3) . ?
Na1 O7' 2.342(12) . ?
Na1 O6 2.383(3) . ?
Na1 O3 2.389(3) 2_765 ?
Na1 O7 2.544(8) . ?
Na1 H7C 2.6139 . ?
O1 C1 1.226(4) . ?
O2 C7 1.342(4) . ?
O2 H2 0.8200 . ?
O3 C8 1.218(4) . ?
O3 Na1 2.389(3) 2_765 ?
O4 C22 1.237(4) . ?
O4 Na1 2.258(2) 2_675 ?
O5 C28 1.328(4) . ?
O5 H5 0.8200 . ?
O6 C29 1.207(3) . ?
O7 H7A 0.8854 . ?
O7 H7B 1.0979 . ?
O7' H7C 0.9268 . ?
O7' H7D 0.8725 . ?
N1 C1 1.349(5) . ?
N1 C15 1.399(4) . ?
N1 H1 0.91(5) . ?
N2 C22 1.350(4) . ?
N2 C36 1.405(4) . ?
N2 H2A 0.84(5) . ?
C1 C2 1.480(5) . ?
C2 C3 1.403(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C5 C8 1.498(5) . ?
C6 C7 1.406(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.501(5) . ?
C9 C14 1.370(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.379(5) . ?
C15 C20 1.383(5) . ?
C16 C17 1.344(6) . ?
C16 F1 1.369(5) . ?
C17 F2 1.362(5) . ?
C17 C18 1.394(6) . ?
C18 C19 1.395(6) . ?
C18 C21 1.496(6) . ?
C19 F3 1.341(4) . ?
C19 C20 1.369(5) . ?
C20 F4 1.337(4) . ?
C21 F5 1.277(6) . ?
C21 F6 1.283(6) . ?
C21 F7 1.337(6) . ?
C22 C23 1.481(4) . ?
C23 C24 1.390(4) . ?
C23 C28 1.409(4) . ?
C24 C25 1.362(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C26 C29 1.504(4) . ?
C27 C28 1.404(4) . ?
C27 H27 0.9300 . ?
C29 C30 1.489(5) . ?
C30 C31 1.388(5) . ?
C30 C35 1.395(5) . ?
C31 C32 1.382(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.378(4) . ?
C36 C41 1.389(5) . ?
C37 F8 1.339(4) . ?
C37 C38 1.377(5) . ?
C38 F9 1.343(4) . ?
C38 C39 1.389(5) . ?
C39 C40 1.402(5) . ?
C39 C42 1.492(6) . ?
C40 F10 1.330(4) . ?
C40 C41 1.355(5) . ?
C41 F11 1.346(4) . ?
C42 F14 1.247(7) . ?
C42 F13 1.287(6) . ?
C42 F12 1.297(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Na1 O1 167.14(11) 2_675 . ?
O4 Na1 O7' 82.0(3) 2_675 . ?
O1 Na1 O7' 85.7(3) . . ?
O4 Na1 O6 85.34(9) 2_675 . ?
O1 Na1 O6 106.17(10) . . ?
O7' Na1 O6 134.2(4) . . ?
O4 Na1 O3 106.03(11) 2_675 2_765 ?
O1 Na1 O3 79.40(10) . 2_765 ?
O7' Na1 O3 132.0(4) . 2_765 ?
O6 Na1 O3 93.79(10) . 2_765 ?
O4 Na1 O7 91.88(19) 2_675 . ?
O1 Na1 O7 80.07(19) . . ?
O6 Na1 O7 103.1(2) . . ?
O3 Na1 O7 156.3(2) 2_765 . ?
O4 Na1 H7C 74.8 2_675 . ?
O1 Na1 H7C 92.4 . . ?
O7' Na1 H7C 20.6 . . ?
O6 Na1 H7C 148.7 . . ?
O3 Na1 H7C 114.6 2_765 . ?
C1 O1 Na1 174.3(3) . . ?
C7 O2 H2 109.5 . . ?
C8 O3 Na1 142.6(2) . 2_765 ?
C22 O4 Na1 160.3(2) . 2_675 ?
C28 O5 H5 109.5 . . ?
C29 O6 Na1 145.7(2) . . ?
Na1 O7 H7A 149.4 . . ?
Na1 O7 H7B 141.3 . . ?
H7A O7 H7B 68.7 . . ?
Na1 O7' H7C 96.4 . . ?
Na1 O7' H7D 139.6 . . ?
H7C O7' H7D 123.7 . . ?
C1 N1 C15 126.2(3) . . ?
C1 N1 H1 114(3) . . ?
C15 N1 H1 118(3) . . ?
C22 N2 C36 126.7(3) . . ?
C22 N2 H2A 108(3) . . ?
C36 N2 H2A 124(3) . . ?
O1 C1 N1 121.0(3) . . ?
O1 C1 C2 122.7(4) . . ?
N1 C1 C2 116.3(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 117.4(3) . . ?
C7 C2 C1 124.1(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C8 118.4(3) . . ?
C4 C5 C8 121.6(4) . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
O2 C7 C2 119.8(3) . . ?
O2 C7 C6 121.4(3) . . ?
C2 C7 C6 118.8(3) . . ?
O3 C8 C5 120.5(4) . . ?
O3 C8 C9 119.6(3) . . ?
C5 C8 C9 119.9(3) . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 119.1(4) . . ?
C10 C9 C8 121.9(3) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C20 115.8(3) . . ?
C16 C15 N1 119.9(3) . . ?
C20 C15 N1 124.3(3) . . ?
C17 C16 F1 119.3(4) . . ?
C17 C16 C15 122.7(4) . . ?
F1 C16 C15 117.9(4) . . ?
C16 C17 F2 118.5(4) . . ?
C16 C17 C18 122.4(4) . . ?
F2 C17 C18 119.1(4) . . ?
C17 C18 C19 115.3(4) . . ?
C17 C18 C21 119.9(5) . . ?
C19 C18 C21 124.8(4) . . ?
F3 C19 C20 118.7(4) . . ?
F3 C19 C18 119.7(4) . . ?
C20 C19 C18 121.6(4) . . ?
F4 C20 C19 117.2(3) . . ?
F4 C20 C15 120.7(3) . . ?
C19 C20 C15 122.2(4) . . ?
F5 C21 F6 109.0(6) . . ?
F5 C21 F7 107.1(6) . . ?
F6 C21 F7 102.1(5) . . ?
F5 C21 C18 111.9(5) . . ?
F6 C21 C18 113.0(5) . . ?
F7 C21 C18 113.2(5) . . ?
O4 C22 N2 121.4(3) . . ?
O4 C22 C23 122.7(3) . . ?
N2 C22 C23 115.8(3) . . ?
C24 C23 C28 118.2(3) . . ?
C24 C23 C22 117.8(3) . . ?
C28 C23 C22 123.9(3) . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 C25 C26 119.0(3) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 C29 118.3(3) . . ?
C25 C26 C29 122.4(3) . . ?
C26 C27 C28 121.9(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
O5 C28 C27 120.8(3) . . ?
O5 C28 C23 120.7(3) . . ?
C27 C28 C23 118.4(3) . . ?
O6 C29 C30 120.1(3) . . ?
O6 C29 C26 120.2(3) . . ?
C30 C29 C26 119.7(3) . . ?
C31 C30 C35 118.8(3) . . ?
C31 C30 C29 118.8(3) . . ?
C35 C30 C29 122.4(3) . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C37 C36 C41 116.6(3) . . ?
C37 C36 N2 124.5(3) . . ?
C41 C36 N2 118.8(3) . . ?
F8 C37 C38 118.1(3) . . ?
F8 C37 C36 120.4(3) . . ?
C38 C37 C36 121.5(3) . . ?
F9 C38 C37 117.6(3) . . ?
F9 C38 C39 120.3(3) . . ?
C37 C38 C39 122.1(3) . . ?
C38 C39 C40 115.8(3) . . ?
C38 C39 C42 123.8(4) . . ?
C40 C39 C42 120.4(4) . . ?
F10 C40 C41 118.5(4) . . ?
F10 C40 C39 119.8(4) . . ?
C41 C40 C39 121.7(4) . . ?
F11 C41 C40 119.5(3) . . ?
F11 C41 C36 118.2(3) . . ?
C40 C41 C36 122.3(3) . . ?
F14 C42 F13 107.4(6) . . ?
F14 C42 F12 103.9(5) . . ?
F13 C42 F12 105.6(6) . . ?
F14 C42 C39 113.1(6) . . ?
F13 C42 C39 111.6(5) . . ?
F12 C42 C39 114.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C1 O1 -4.6(6) . . . . ?
C15 N1 C1 C2 172.3(3) . . . . ?
O1 C1 C2 C3 -0.7(5) . . . . ?
N1 C1 C2 C3 -177.6(3) . . . . ?
O1 C1 C2 C7 176.2(3) . . . . ?
N1 C1 C2 C7 -0.7(5) . . . . ?
C7 C2 C3 C4 1.5(5) . . . . ?
C1 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C3 C4 C5 C8 -174.4(3) . . . . ?
C4 C5 C6 C7 2.3(5) . . . . ?
C8 C5 C6 C7 177.5(3) . . . . ?
C3 C2 C7 O2 178.8(3) . . . . ?
C1 C2 C7 O2 2.0(5) . . . . ?
C3 C2 C7 C6 1.3(5) . . . . ?
C1 C2 C7 C6 -175.5(3) . . . . ?
C5 C6 C7 O2 179.3(3) . . . . ?
C5 C6 C7 C2 -3.2(5) . . . . ?
Na1 O3 C8 C5 -79.8(5) 2_765 . . . ?
Na1 O3 C8 C9 99.9(4) 2_765 . . . ?
C6 C5 C8 O3 -33.5(5) . . . . ?
C4 C5 C8 O3 141.6(4) . . . . ?
C6 C5 C8 C9 146.8(3) . . . . ?
C4 C5 C8 C9 -38.1(5) . . . . ?
O3 C8 C9 C14 -23.6(5) . . . . ?
C5 C8 C9 C14 156.1(3) . . . . ?
O3 C8 C9 C10 152.8(4) . . . . ?
C5 C8 C9 C10 -27.5(5) . . . . ?
C14 C9 C10 C11 -0.4(6) . . . . ?
C8 C9 C10 C11 -176.8(4) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C9 -1.3(8) . . . . ?
C10 C9 C14 C13 1.0(7) . . . . ?
C8 C9 C14 C13 177.5(4) . . . . ?
C1 N1 C15 C16 -131.0(4) . . . . ?
C1 N1 C15 C20 51.4(6) . . . . ?
C20 C15 C16 C17 -1.0(7) . . . . ?
N1 C15 C16 C17 -178.8(4) . . . . ?
C20 C15 C16 F1 -177.7(4) . . . . ?
N1 C15 C16 F1 4.5(6) . . . . ?
F1 C16 C17 F2 -2.8(7) . . . . ?
C15 C16 C17 F2 -179.5(4) . . . . ?
F1 C16 C17 C18 175.0(4) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 2.6(7) . . . . ?
F2 C17 C18 C19 -179.6(4) . . . . ?
C16 C17 C18 C21 -179.1(5) . . . . ?
F2 C17 C18 C21 -1.3(7) . . . . ?
C17 C18 C19 F3 177.2(4) . . . . ?
C21 C18 C19 F3 -1.1(7) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C21 C18 C19 C20 -179.1(5) . . . . ?
F3 C19 C20 F4 -0.6(5) . . . . ?
C18 C19 C20 F4 177.4(4) . . . . ?
F3 C19 C20 C15 -179.9(3) . . . . ?
C18 C19 C20 C15 -1.8(6) . . . . ?
C16 C15 C20 F4 -176.5(3) . . . . ?
N1 C15 C20 F4 1.2(6) . . . . ?
C16 C15 C20 C19 2.7(6) . . . . ?
N1 C15 C20 C19 -179.6(4) . . . . ?
C17 C18 C21 F5 54.3(8) . . . . ?
C19 C18 C21 F5 -127.5(6) . . . . ?
C17 C18 C21 F6 -69.3(7) . . . . ?
C19 C18 C21 F6 109.0(6) . . . . ?
C17 C18 C21 F7 175.4(5) . . . . ?
C19 C18 C21 F7 -6.4(8) . . . . ?
Na1 O4 C22 N2 -65.4(8) 2_675 . . . ?
Na1 O4 C22 C23 113.8(6) 2_675 . . . ?
C36 N2 C22 O4 5.1(6) . . . . ?
C36 N2 C22 C23 -174.1(3) . . . . ?
O4 C22 C23 C24 1.1(5) . . . . ?
N2 C22 C23 C24 -179.7(3) . . . . ?
O4 C22 C23 C28 -176.4(3) . . . . ?
N2 C22 C23 C28 2.8(5) . . . . ?
C28 C23 C24 C25 -2.7(5) . . . . ?
C22 C23 C24 C25 179.7(3) . . . . ?
C23 C24 C25 C26 2.0(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C24 C25 C26 C29 176.9(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C29 C26 C27 C28 -178.0(3) . . . . ?
C26 C27 C28 O5 179.1(3) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?
C24 C23 C28 O5 -177.5(3) . . . . ?
C22 C23 C28 O5 0.0(5) . . . . ?
C24 C23 C28 C27 1.7(5) . . . . ?
C22 C23 C28 C27 179.1(3) . . . . ?
Na1 O6 C29 C30 -139.6(3) . . . . ?
Na1 O6 C29 C26 41.1(6) . . . . ?
C27 C26 C29 O6 36.1(5) . . . . ?
C25 C26 C29 O6 -141.1(3) . . . . ?
C27 C26 C29 C30 -143.2(3) . . . . ?
C25 C26 C29 C30 39.6(5) . . . . ?
O6 C29 C30 C31 25.6(5) . . . . ?
C26 C29 C30 C31 -155.1(3) . . . . ?
O6 C29 C30 C35 -152.1(4) . . . . ?
C26 C29 C30 C35 27.2(5) . . . . ?
C35 C30 C31 C32 0.5(6) . . . . ?
C29 C30 C31 C32 -177.3(4) . . . . ?
C30 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C34 1.7(8) . . . . ?
C32 C33 C34 C35 -2.2(9) . . . . ?
C33 C34 C35 C30 1.9(8) . . . . ?
C31 C30 C35 C34 -1.0(6) . . . . ?
C29 C30 C35 C34 176.7(4) . . . . ?
C22 N2 C36 C37 -51.7(5) . . . . ?
C22 N2 C36 C41 130.9(4) . . . . ?
C41 C36 C37 F8 174.5(3) . . . . ?
N2 C36 C37 F8 -3.0(5) . . . . ?
C41 C36 C37 C38 -1.9(5) . . . . ?
N2 C36 C37 C38 -179.3(3) . . . . ?
F8 C37 C38 F9 2.6(5) . . . . ?
C36 C37 C38 F9 179.0(3) . . . . ?
F8 C37 C38 C39 -176.0(3) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
F9 C38 C39 C40 -176.4(3) . . . . ?
C37 C38 C39 C40 2.2(6) . . . . ?
F9 C38 C39 C42 3.3(6) . . . . ?
C37 C38 C39 C42 -178.2(5) . . . . ?
C38 C39 C40 F10 178.3(4) . . . . ?
C42 C39 C40 F10 -1.4(7) . . . . ?
C38 C39 C40 C41 -3.3(6) . . . . ?
C42 C39 C40 C41 177.0(5) . . . . ?
F10 C40 C41 F11 0.2(6) . . . . ?
C39 C40 C41 F11 -178.2(4) . . . . ?
F10 C40 C41 C36 -179.6(4) . . . . ?
C39 C40 C41 C36 2.0(7) . . . . ?
C37 C36 C41 F11 -179.1(3) . . . . ?
N2 C36 C41 F11 -1.5(5) . . . . ?
C37 C36 C41 C40 0.7(6) . . . . ?
N2 C36 C41 C40 178.3(4) . . . . ?
C38 C39 C42 F14 -108.4(6) . . . . ?
C40 C39 C42 F14 71.3(7) . . . . ?
C38 C39 C42 F13 130.4(6) . . . . ?
C40 C39 C42 F13 -49.9(8) . . . . ?
C38 C39 C42 F12 10.5(8) . . . . ?
C40 C39 C42 F12 -169.9(5) . . . . ?

loop_
_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
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
O2 H2 O5 0.82 1.85 2.448(3) 128.9 2_665
N1 H1 O2 0.91(5) 1.76(5) 2.554(3) 144(4) .
N2 H2A O5 0.84(5) 1.78(5) 2.563(4) 154(4) .

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd16124
_database_code_depnum_ccdc_archive 'CCDC 1496590'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H5 F6 N O2'
_chemical_formula_weight         333.19

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

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

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

_cell_length_a                   7.5465(13)
_cell_length_b                   7.9565(14)
_cell_length_c                   22.733(4)
_cell_angle_alpha                84.375(4)
_cell_angle_beta                 89.317(4)
_cell_angle_gamma                72.275(4)
_cell_volume                     1293.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1848
_cell_measurement_theta_min      5.402
_cell_measurement_theta_max      56.432

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7165
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4540
_reflns_number_gt                3075
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1207P)²+0.1068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4540
_refine_ls_number_parameters     477
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2054
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3442(4) 0.6990(4) 0.27738(11) 0.0512(7) Uani 1 1 d D . . . .
N2 N 0.0699(4) 0.1971(3) 0.22886(11) 0.0516(7) Uani 1 1 d D . . . .
O1 O 0.2361(4) 0.8488(3) 0.19070(10) 0.0791(8) Uani 1 1 d . . . . .
O2 O 0.4381(3) 0.3321(3) 0.25725(10) 0.0611(6) Uani 1 1 d . . . . .
O3 O 0.1120(4) 0.0278(3) 0.31492(10) 0.0737(8) Uani 1 1 d . . . . .
O4 O -0.1542(3) 0.5444(3) 0.25345(12) 0.0659(7) Uani 1 1 d . . . . .
C1 C 0.4996(5) 0.3897(5) 0.20330(15) 0.0576(8) Uani 1 1 d . . . . .
C2 C 0.5967(6) 0.2638(6) 0.1681(2) 0.0805(12) Uani 1 1 d . . . . .
H2 H 0.6292 0.1443 0.1820 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6455(7) 0.3140(9) 0.1127(3) 0.1066(18) Uani 1 1 d . . . . .
H3 H 0.7104 0.2279 0.0888 0.128 Uiso 1 1 calc R U . . .
C4 C 0.6003(7) 0.4886(9) 0.0919(2) 0.1022(17) Uani 1 1 d . . . . .
H4 H 0.6356 0.5213 0.0543 0.123 Uiso 1 1 calc R U . . .
C5 C 0.5018(6) 0.6174(6) 0.12697(16) 0.0762(11) Uani 1 1 d . . . . .
H5 H 0.4697 0.7366 0.1126 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4507(5) 0.5686(5) 0.18369(14) 0.0551(8) Uani 1 1 d . . . . .
C7 C 0.3364(5) 0.7134(4) 0.21709(13) 0.0536(8) Uani 1 1 d . . . . .
C8 C 0.4530(4) 0.5625(4) 0.31662(13) 0.0466(7) Uani 1 1 d . . . . .
C9 C 0.4999(4) 0.3847(4) 0.30702(14) 0.0511(8) Uani 1 1 d . . . . .
C10 C 0.5958(5) 0.2570(4) 0.34958(17) 0.0627(9) Uani 1 1 d . . . . .
C11 C 0.6463(5) 0.2958(5) 0.40424(17) 0.0658(10) Uani 1 1 d . . . . .
C12 C 0.6009(5) 0.4731(5) 0.41263(15) 0.0624(9) Uani 1 1 d . . . . .
C13 C 0.5060(5) 0.6037(4) 0.36996(14) 0.0536(8) Uani 1 1 d . . . . .
C14 C 0.7381(7) 0.1527(7) 0.4504(2) 0.0860(13) Uani 1 1 d . . . . .
C15 C -0.0484(5) 0.5041(5) 0.30591(16) 0.0577(9) Uani 1 1 d . . . . .
C16 C -0.0637(6) 0.6394(6) 0.3405(2) 0.0825(13) Uani 1 1 d . . . . .
H16 H -0.1318 0.7552 0.3273 0.099 Uiso 1 1 calc R U . . .
C17 C 0.0239(8) 0.6009(8) 0.3957(3) 0.0995(17) Uani 1 1 d . . . . .
H17 H 0.0132 0.6911 0.4199 0.119 Uiso 1 1 calc R U . . .
C18 C 0.1262(7) 0.4302(8) 0.41463(19) 0.0900(15) Uani 1 1 d . . . . .
H18 H 0.1858 0.4052 0.4515 0.108 Uiso 1 1 calc R U . . .
C19 C 0.1412(5) 0.2963(6) 0.37953(16) 0.0689(10) Uani 1 1 d . . . . .
H19 H 0.2097 0.1807 0.3929 0.083 Uiso 1 1 calc R U . . .
C20 C 0.0549(4) 0.3314(4) 0.32405(14) 0.0538(8) Uani 1 1 d . . . . .
C21 C 0.0790(5) 0.1761(4) 0.28939(14) 0.0532(8) Uani 1 1 d . . . . .
C22 C 0.0501(4) 0.3489(4) 0.18996(14) 0.0481(7) Uani 1 1 d . . . . .
C23 C -0.0540(5) 0.5169(4) 0.20194(15) 0.0559(8) Uani 1 1 d . . . . .
C24 C -0.0731(5) 0.6598(4) 0.16019(19) 0.0686(10) Uani 1 1 d . . . . .
C25 C 0.0056(6) 0.6439(5) 0.10499(18) 0.0692(10) Uani 1 1 d . . . . .
C26 C 0.1085(5) 0.4747(5) 0.09346(15) 0.0630(9) Uani 1 1 d . . . . .
C27 C 0.1299(5) 0.3315(4) 0.13464(14) 0.0530(8) Uani 1 1 d . . . . .
C28 C -0.0237(8) 0.8000(6) 0.0597(3) 0.0930(14) Uani 1 1 d . . . . .
F1 F 0.6328(3) 0.0874(3) 0.33864(12) 0.0915(8) Uani 1 1 d . . . . .
F2 F 0.6470(3) 0.5249(3) 0.46304(8) 0.0854(7) Uani 1 1 d . . . . .
F3 F 0.4651(3) 0.7729(3) 0.38066(9) 0.0745(6) Uani 1 1 d . . . . .
F4 F 0.6163(8) 0.0963(9) 0.4803(3) 0.1208(19) Uani 0.6 1 d . U P A 1
F5 F 0.8182(11) 0.2177(8) 0.4955(3) 0.1251(18) Uani 0.6 1 d . U P A 1
F6 F 0.8704(13) 0.0258(8) 0.4305(3) 0.125(3) Uani 0.6 1 d . U P A 1
F4' F 0.7160(19) 0.1777(16) 0.5011(6) 0.135(3) Uani 0.4 1 d . U P A 2
F5' F 0.906(2) 0.0886(18) 0.4463(6) 0.129(3) Uani 0.4 1 d . U P A 2
F6' F 0.6856(16) 0.0000(13) 0.4489(5) 0.132(2) Uani 0.4 1 d . U P A 2
F7 F -0.1795(4) 0.8193(3) 0.17377(13) 0.0992(8) Uani 1 1 d . . . . .
F8 F 0.1898(4) 0.4456(3) 0.04109(9) 0.0868(7) Uani 1 1 d . . . . .
F9 F 0.2305(3) 0.1713(2) 0.12063(8) 0.0724(6) Uani 1 1 d . . . . .
F10 F -0.2162(12) 0.8714(12) 0.0466(4) 0.116(2) Uani 0.6 1 d . U P B 1
F11 F 0.0498(9) 0.7601(6) 0.0052(2) 0.1097(15) Uani 0.6 1 d . U P B 1
F12 F 0.0262(11) 0.9243(11) 0.0754(4) 0.107(2) Uani 0.6 1 d . U P B 1
F10' F -0.152(2) 0.8303(19) 0.0276(5) 0.113(3) Uani 0.4 1 d . U P B 2
F11' F 0.1422(16) 0.8048(12) 0.0391(4) 0.128(2) Uani 0.4 1 d . U P B 2
F12' F -0.0559(18) 0.9605(18) 0.0914(6) 0.111(3) Uani 0.4 1 d . U P B 2
H2A H 0.108(4) 0.101(3) 0.2151(12) 0.043(9) Uiso 1 1 d D . . . .
H1 H 0.281(4) 0.793(3) 0.2880(14) 0.055(10) Uiso 1 1 d 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
N1 C7 1.364(4) . ?
N1 C8 1.391(4) . ?
N1 H1 0.814(18) . ?
N2 C21 1.370(4) . ?
N2 C22 1.395(4) . ?
N2 H2A 0.820(18) . ?
O1 C7 1.217(4) . ?
O2 C9 1.377(4) . ?
O2 C1 1.391(4) . ?
O3 C21 1.217(4) . ?
O4 C23 1.385(4) . ?
O4 C15 1.398(4) . ?
C1 C2 1.369(5) . ?
C1 C6 1.386(5) . ?
C2 C3 1.366(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.483(5) . ?
C8 C13 1.381(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.367(5) . ?
C10 F1 1.340(4) . ?
C10 C11 1.394(5) . ?
C11 C12 1.379(5) . ?
C11 C14 1.477(5) . ?
C12 F2 1.339(4) . ?
C12 C13 1.378(5) . ?
C13 F3 1.333(4) . ?
C14 F4' 1.189(13) . ?
C14 F5' 1.216(15) . ?
C14 F4 1.298(7) . ?
C14 F6 1.299(9) . ?
C14 F6' 1.392(11) . ?
C14 F5 1.411(8) . ?
C15 C16 1.372(5) . ?
C15 C20 1.382(5) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.494(5) . ?
C22 C23 1.380(4) . ?
C22 C27 1.389(4) . ?
C23 C24 1.380(5) . ?
C24 F7 1.342(4) . ?
C24 C25 1.382(6) . ?
C25 C26 1.383(5) . ?
C25 C28 1.497(6) . ?
C26 F8 1.341(4) . ?
C26 C27 1.372(5) . ?
C27 F9 1.337(4) . ?
C28 F10' 1.166(16) . ?
C28 F12 1.244(10) . ?
C28 F11' 1.341(11) . ?
C28 F11 1.377(7) . ?
C28 F10 1.413(11) . ?
C28 F12' 1.483(16) . ?

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
C7 N1 C8 129.4(3) . . ?
C7 N1 H1 108(2) . . ?
C8 N1 H1 123(2) . . ?
C21 N2 C22 129.8(3) . . ?
C21 N2 H2A 111(2) . . ?
C22 N2 H2A 117(2) . . ?
C9 O2 C1 116.5(2) . . ?
C23 O4 C15 115.7(2) . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 O2 117.9(3) . . ?
C6 C1 O2 120.9(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 C7 124.8(3) . . ?
C5 C6 C7 116.8(3) . . ?
O1 C7 N1 119.0(3) . . ?
O1 C7 C6 120.0(3) . . ?
N1 C7 C6 121.0(3) . . ?
C13 C8 C9 117.8(3) . . ?
C13 C8 N1 118.6(3) . . ?
C9 C8 N1 123.4(3) . . ?
C10 C9 O2 118.4(3) . . ?
C10 C9 C8 120.1(3) . . ?
O2 C9 C8 121.3(3) . . ?
F1 C10 C9 117.6(3) . . ?
F1 C10 C11 119.4(3) . . ?
C9 C10 C11 122.9(3) . . ?
C12 C11 C10 116.2(3) . . ?
C12 C11 C14 122.9(4) . . ?
C10 C11 C14 121.0(4) . . ?
F2 C12 C13 117.4(3) . . ?
F2 C12 C11 121.0(3) . . ?
C13 C12 C11 121.6(3) . . ?
F3 C13 C12 119.0(3) . . ?
F3 C13 C8 119.6(3) . . ?
C12 C13 C8 121.4(3) . . ?
F4' C14 F5' 104.4(10) . . ?
F4 C14 F6 113.0(6) . . ?
F4' C14 F6' 101.2(9) . . ?
F5' C14 F6' 99.2(9) . . ?
F4 C14 F5 100.6(6) . . ?
F6 C14 F5 106.7(6) . . ?
F4' C14 C11 119.6(7) . . ?
F5' C14 C11 116.0(7) . . ?
F4 C14 C11 110.9(4) . . ?
F6 C14 C11 113.4(5) . . ?
F6' C14 C11 113.7(5) . . ?
F5 C14 C11 111.4(4) . . ?
C16 C15 C20 121.7(4) . . ?
C16 C15 O4 117.4(4) . . ?
C20 C15 O4 120.7(3) . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.2(3) . . ?
C15 C20 C21 125.4(3) . . ?
C19 C20 C21 116.4(3) . . ?
O3 C21 N2 119.1(3) . . ?
O3 C21 C20 119.9(3) . . ?
N2 C21 C20 120.9(3) . . ?
C23 C22 C27 117.2(3) . . ?
C23 C22 N2 123.6(3) . . ?
C27 C22 N2 119.1(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 O4 121.2(3) . . ?
C24 C23 O4 118.4(3) . . ?
F7 C24 C23 117.5(4) . . ?
F7 C24 C25 119.4(3) . . ?
C23 C24 C25 123.0(3) . . ?
C24 C25 C26 116.1(3) . . ?
C24 C25 C28 121.9(4) . . ?
C26 C25 C28 121.9(4) . . ?
F8 C26 C27 117.9(3) . . ?
F8 C26 C25 120.6(3) . . ?
C27 C26 C25 121.5(3) . . ?
F9 C27 C26 118.6(3) . . ?
F9 C27 C22 119.6(3) . . ?
C26 C27 C22 121.9(3) . . ?
F10' C28 F11' 120.6(9) . . ?
F12 C28 F11 108.8(6) . . ?
F12 C28 F10 105.9(7) . . ?
F11 C28 F10 102.5(6) . . ?
F10' C28 F12' 105.3(10) . . ?
F11' C28 F12' 94.5(8) . . ?
F10' C28 C25 116.6(8) . . ?
F12 C28 C25 115.2(6) . . ?
F11' C28 C25 108.9(5) . . ?
F11 C28 C25 114.9(4) . . ?
F10 C28 C25 108.5(5) . . ?
F12' C28 C25 107.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 O2 C1 C2 121.4(3) . . . . ?
C9 O2 C1 C6 -63.9(4) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
O2 C1 C2 C3 174.3(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
O2 C1 C6 C5 -174.1(3) . . . . ?
C2 C1 C6 C7 176.1(3) . . . . ?
O2 C1 C6 C7 1.6(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 -176.6(4) . . . . ?
C8 N1 C7 O1 -176.9(3) . . . . ?
C8 N1 C7 C6 1.8(5) . . . . ?
C1 C6 C7 O1 -148.8(4) . . . . ?
C5 C6 C7 O1 27.0(5) . . . . ?
C1 C6 C7 N1 32.5(5) . . . . ?
C5 C6 C7 N1 -151.7(3) . . . . ?
C7 N1 C8 C13 149.8(3) . . . . ?
C7 N1 C8 C9 -35.2(5) . . . . ?
C1 O2 C9 C10 -122.1(3) . . . . ?
C1 O2 C9 C8 63.4(4) . . . . ?
C13 C8 C9 C10 -0.2(5) . . . . ?
N1 C8 C9 C10 -175.1(3) . . . . ?
C13 C8 C9 O2 174.2(3) . . . . ?
N1 C8 C9 O2 -0.7(5) . . . . ?
O2 C9 C10 F1 3.6(5) . . . . ?
C8 C9 C10 F1 178.2(3) . . . . ?
O2 C9 C10 C11 -172.7(3) . . . . ?
C8 C9 C10 C11 1.8(5) . . . . ?
F1 C10 C11 C12 -179.0(3) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
F1 C10 C11 C14 -0.7(5) . . . . ?
C9 C10 C11 C14 175.7(4) . . . . ?
C10 C11 C12 F2 -178.4(3) . . . . ?
C14 C11 C12 F2 3.3(5) . . . . ?
C10 C11 C12 C13 1.9(5) . . . . ?
C14 C11 C12 C13 -176.3(4) . . . . ?
F2 C12 C13 F3 0.0(5) . . . . ?
C11 C12 C13 F3 179.7(3) . . . . ?
F2 C12 C13 C8 179.9(3) . . . . ?
C11 C12 C13 C8 -0.4(5) . . . . ?
C9 C8 C13 F3 179.4(3) . . . . ?
N1 C8 C13 F3 -5.4(5) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
N1 C8 C13 C12 174.7(3) . . . . ?
C12 C11 C14 F4' 27.6(12) . . . . ?
C10 C11 C14 F4' -150.6(10) . . . . ?
C12 C11 C14 F5' -98.8(10) . . . . ?
C10 C11 C14 F5' 83.0(10) . . . . ?
C12 C11 C14 F4 94.5(7) . . . . ?
C10 C11 C14 F4 -83.7(7) . . . . ?
C12 C11 C14 F6 -137.0(6) . . . . ?
C10 C11 C14 F6 44.8(8) . . . . ?
C12 C11 C14 F6' 147.1(7) . . . . ?
C10 C11 C14 F6' -31.1(8) . . . . ?
C12 C11 C14 F5 -16.6(7) . . . . ?
C10 C11 C14 F5 165.2(5) . . . . ?
C23 O4 C15 C16 119.2(3) . . . . ?
C23 O4 C15 C20 -66.0(4) . . . . ?
C20 C15 C16 C17 -1.3(5) . . . . ?
O4 C15 C16 C17 173.4(3) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C16 C15 C20 C19 1.4(5) . . . . ?
O4 C15 C20 C19 -173.2(3) . . . . ?
C16 C15 C20 C21 179.9(3) . . . . ?
O4 C15 C20 C21 5.3(5) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C18 C19 C20 C21 -179.7(3) . . . . ?
C22 N2 C21 O3 -174.0(3) . . . . ?
C22 N2 C21 C20 4.1(5) . . . . ?
C15 C20 C21 O3 -153.7(3) . . . . ?
C19 C20 C21 O3 24.9(5) . . . . ?
C15 C20 C21 N2 28.2(5) . . . . ?
C19 C20 C21 N2 -153.2(3) . . . . ?
C21 N2 C22 C23 -34.6(5) . . . . ?
C21 N2 C22 C27 149.2(3) . . . . ?
C27 C22 C23 C24 -1.1(5) . . . . ?
N2 C22 C23 C24 -177.3(3) . . . . ?
C27 C22 C23 O4 173.3(3) . . . . ?
N2 C22 C23 O4 -3.0(5) . . . . ?
C15 O4 C23 C22 65.2(4) . . . . ?
C15 O4 C23 C24 -120.3(3) . . . . ?
C22 C23 C24 F7 178.5(3) . . . . ?
O4 C23 C24 F7 3.9(5) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
O4 C23 C24 C25 -173.4(3) . . . . ?
F7 C24 C25 C26 -178.0(3) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
F7 C24 C25 C28 0.3(6) . . . . ?
C23 C24 C25 C28 177.5(4) . . . . ?
C24 C25 C26 F8 179.8(3) . . . . ?
C28 C25 C26 F8 1.5(6) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C28 C25 C26 C27 -178.0(4) . . . . ?
F8 C26 C27 F9 0.2(5) . . . . ?
C25 C26 C27 F9 179.7(3) . . . . ?
F8 C26 C27 C22 -179.8(3) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C23 C22 C27 F9 -179.3(3) . . . . ?
N2 C22 C27 F9 -2.9(5) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
N2 C22 C27 C26 177.1(3) . . . . ?
C24 C25 C28 F10' -89.9(10) . . . . ?
C26 C25 C28 F10' 88.2(9) . . . . ?
C24 C25 C28 F12 57.9(8) . . . . ?
C26 C25 C28 F12 -123.9(6) . . . . ?
C24 C25 C28 F11' 129.5(7) . . . . ?
C26 C25 C28 F11' -52.3(8) . . . . ?
C24 C25 C28 F11 -174.5(5) . . . . ?
C26 C25 C28 F11 3.7(8) . . . . ?
C24 C25 C28 F10 -60.5(7) . . . . ?
C26 C25 C28 F10 117.7(6) . . . . ?
C24 C25 C28 F12' 28.2(9) . . . . ?
C26 C25 C28 F12' -153.6(7) . . . . ?

loop_
_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 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565
C2 H2 F7 0.93 2.57 3.414(5) 150.6 1_645
N2 H2A O1 0.820(18) 2.074(19) 2.887(4) 171(3) 1_545
N1 H1 O3 0.814(18) 2.060(19) 2.873(4) 178(3) 1_565

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-4

