data_2010src0243
 
_audit_creation_method            SHELXL-97

#Prof. P. Taylor
#The tetraethylammonium cation is disordered over two sites in a roughly 9:1 
#ratio. The atoms of the minor component have been left isotropic and distance
#restraints #used (SAME command). Also employed global displacement parameter 
#restraints (SIMU and DELU). 


_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C16 H44 F6 N2 O2 Si'
_chemical_formula_weight          438.62
 
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'
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/n
 
loop_
 _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                    6.98360(10)
_cell_length_b                    13.2116(2)
_cell_length_c                    12.0495(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  91.5320(10)
_cell_angle_gamma                 90.00
_cell_volume                      1111.34(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5016
_cell_measurement_theta_min        2.910
_cell_measurement_theta_max        27.485
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.38
_exptl_crystal_size_min           0.28
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.311
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              476
_exptl_absorpt_coefficient_mu     0.168
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9327
_exptl_absorpt_correction_T_max   0.9544
_exptl_absorpt_process_details       'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6746 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;


_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    'graphite'
_diffrn_measurement_device_type   
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   '9.091'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             25210
_diffrn_reflns_av_R_equivalents   0.0520
_diffrn_reflns_av_sigmaI/netI     0.0304
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.30
_diffrn_reflns_theta_max          27.48
_reflns_number_total              2536
_reflns_number_gt                 2327
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX (Farrugia, 1999)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0904P)²+0.1573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.37(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          2536
_refine_ls_number_parameters      167
_refine_ls_number_restraints      259
_refine_ls_R_factor_all           0.0712
_refine_ls_R_factor_gt            0.0660
_refine_ls_wR_factor_ref          0.1577
_refine_ls_wR_factor_gt           0.1537
_refine_ls_goodness_of_fit_ref    1.299
_refine_ls_restrained_S_all       1.237
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
F1 F 0.10401(13) 0.38481(6) 0.49500(8) 0.0328(3) Uani 1 1 d U . .
F2 F 0.04300(14) 0.51647(7) 0.36472(7) 0.0313(3) Uani 1 1 d U . .
F3 F 0.21504(12) 0.55175(7) 0.53419(8) 0.0350(3) Uani 1 1 d U . .
Si1 Si 0.0000 0.5000 0.5000 0.0219(2) Uani 1 2 d SU . .
C1 C 0.3973(2) 0.67471(12) 0.34985(13) 0.0276(4) Uani 0.891(3) 1 d PDU A 1
H1A H 0.3498 0.6041 0.3490 0.033 Uiso 0.891(3) 1 calc PR A 1
H1B H 0.4842 0.6823 0.4156 0.033 Uiso 0.891(3) 1 calc PR A 1
C2 C 0.2287(3) 0.7452(2) 0.3626(2) 0.0368(5) Uani 0.891(3) 1 d PDU A 1
H2A H 0.1631 0.7289 0.4312 0.055 Uiso 0.891(3) 1 calc PR A 1
H2B H 0.1395 0.7370 0.2991 0.055 Uiso 0.891(3) 1 calc PR A 1
H2C H 0.2742 0.8153 0.3658 0.055 Uiso 0.891(3) 1 calc PR A 1
C3 C 0.6865(2) 0.62494(12) 0.25599(14) 0.0288(4) Uani 0.891(3) 1 d PDU A 1
H3A H 0.6435 0.5542 0.2662 0.035 Uiso 0.891(3) 1 calc PR A 1
H3B H 0.7616 0.6447 0.3234 0.035 Uiso 0.891(3) 1 calc PR A 1
C4 C 0.8170(4) 0.6288(3) 0.1570(3) 0.0387(7) Uani 0.891(3) 1 d PDU A 1
H4A H 0.9262 0.5833 0.1700 0.058 Uiso 0.891(3) 1 calc PR A 1
H4B H 0.8635 0.6981 0.1471 0.058 Uiso 0.891(3) 1 calc PR A 1
H4C H 0.7454 0.6074 0.0899 0.058 Uiso 0.891(3) 1 calc PR A 1
C5 C 0.5683(3) 0.80246(12) 0.23627(14) 0.0311(4) Uani 0.891(3) 1 d PDU A 1
H5A H 0.6409 0.8114 0.1675 0.037 Uiso 0.891(3) 1 calc PR A 1
H5B H 0.4504 0.8438 0.2289 0.037 Uiso 0.891(3) 1 calc PR A 1
C6 C 0.6879(5) 0.84212(19) 0.3332(3) 0.0438(7) Uani 0.891(3) 1 d PDU A 1
H6A H 0.7182 0.9136 0.3208 0.066 Uiso 0.891(3) 1 calc PR A 1
H6B H 0.8070 0.8031 0.3400 0.066 Uiso 0.891(3) 1 calc PR A 1
H6C H 0.6161 0.8353 0.4016 0.066 Uiso 0.891(3) 1 calc PR A 1
C7 C 0.3925(2) 0.66733(13) 0.14258(13) 0.0293(4) Uani 0.891(3) 1 d PDU A 1
H7A H 0.2741 0.7085 0.1428 0.035 Uiso 0.891(3) 1 calc PR A 1
H7B H 0.4652 0.6873 0.0766 0.035 Uiso 0.891(3) 1 calc PR A 1
C8 C 0.3373(3) 0.55693(14) 0.13121(18) 0.0357(4) Uani 0.891(3) 1 d PDU A 1
H8A H 0.2608 0.5473 0.0626 0.054 Uiso 0.891(3) 1 calc PR A 1
H8B H 0.2619 0.5367 0.1950 0.054 Uiso 0.891(3) 1 calc PR A 1
H8C H 0.4533 0.5154 0.1287 0.054 Uiso 0.891(3) 1 calc PR A 1
N1 N 0.5118(3) 0.69237(18) 0.2459(2) 0.0236(3) Uani 0.891(3) 1 d PDU A 1
C11 C 0.3506(16) 0.7649(9) 0.2396(10) 0.025(3) Uiso 0.109(3) 1 d PDU A 2
H11A H 0.2730 0.7406 0.1749 0.030 Uiso 0.109(3) 1 calc PR A 2
H11B H 0.3930 0.8345 0.2223 0.030 Uiso 0.109(3) 1 calc PR A 2
C12 C 0.222(3) 0.7702(19) 0.3384(17) 0.043(7) Uiso 0.109(3) 1 d PDU A 2
H12A H 0.1105 0.8129 0.3201 0.065 Uiso 0.109(3) 1 calc PR A 2
H12B H 0.2927 0.7992 0.4020 0.065 Uiso 0.109(3) 1 calc PR A 2
H12C H 0.1780 0.7019 0.3572 0.065 Uiso 0.109(3) 1 calc PR A 2
C13 C 0.6424(17) 0.7136(10) 0.1479(10) 0.027(3) Uiso 0.109(3) 1 d PDU A 2
H13A H 0.6733 0.7863 0.1403 0.032 Uiso 0.109(3) 1 calc PR A 2
H13B H 0.5637 0.6934 0.0820 0.032 Uiso 0.109(3) 1 calc PR A 2
C14 C 0.828(3) 0.6528(16) 0.150(2) 0.023(5) Uiso 0.109(3) 1 d PDU A 2
H14A H 0.8866 0.6566 0.0768 0.035 Uiso 0.109(3) 1 calc PR A 2
H14B H 0.8008 0.5820 0.1676 0.035 Uiso 0.109(3) 1 calc PR A 2
H14C H 0.9170 0.6808 0.2062 0.035 Uiso 0.109(3) 1 calc PR A 2
C15 C 0.645(2) 0.7310(11) 0.3525(12) 0.040(3) Uiso 0.109(3) 1 d PDU A 2
H15A H 0.5839 0.7050 0.4200 0.048 Uiso 0.109(3) 1 calc PR A 2
H15B H 0.7741 0.7005 0.3490 0.048 Uiso 0.109(3) 1 calc PR A 2
C16 C 0.664(4) 0.8440(15) 0.361(2) 0.040(7) Uiso 0.109(3) 1 d PDU A 2
H16A H 0.7249 0.8617 0.4328 0.060 Uiso 0.109(3) 1 calc PR A 2
H16B H 0.5369 0.8752 0.3554 0.060 Uiso 0.109(3) 1 calc PR A 2
H16C H 0.7430 0.8689 0.3009 0.060 Uiso 0.109(3) 1 calc PR A 2
C17 C 0.482(2) 0.5883(9) 0.2717(11) 0.032(3) Uiso 0.109(3) 1 d PDU A 2
H17A H 0.4053 0.5832 0.3394 0.038 Uiso 0.109(3) 1 calc PR A 2
H17B H 0.6041 0.5518 0.2864 0.038 Uiso 0.109(3) 1 calc PR A 2
C18 C 0.374(3) 0.5360(14) 0.1764(15) 0.040(4) Uiso 0.109(3) 1 d PDU A 2
H18A H 0.3495 0.4653 0.1963 0.060 Uiso 0.109(3) 1 calc PR A 2
H18B H 0.4508 0.5383 0.1096 0.060 Uiso 0.109(3) 1 calc PR A 2
H18C H 0.2518 0.5707 0.1620 0.060 Uiso 0.109(3) 1 calc PR A 2
N11 N 0.526(2) 0.6987(13) 0.2508(17) 0.0236(3) Uani 0.109(3) 1 d PDU A 2
O1 O 0.55138(18) 0.62101(12) 0.63027(12) 0.0494(4) Uani 1 1 d D . .
H1WA H 0.456(3) 0.589(2) 0.599(2) 0.074 Uiso 1 1 d D . .
H1WB H 0.648(3) 0.603(2) 0.593(2) 0.074 Uiso 1 1 d D . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
F1 Si1 1.6880(8) . ?
F2 Si1 1.6795(8) . ?
F3 Si1 1.6910(8) . ?
Si1 F2 1.6795(8) 3_566 ?
Si1 F1 1.6880(8) 3_566 ?
Si1 F3 1.6910(8) 3_566 ?
C1 C2 1.512(3) . ?
C1 N1 1.522(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.513(3) . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.511(4) . ?
C5 N1 1.512(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.514(2) . ?
C7 N1 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 N11 1.510(16) . ?
C11 C12 1.515(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N11 1.511(16) . ?
C13 C14 1.526(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.503(17) . ?
C15 N11 1.522(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N11 1.514(17) . ?
C17 C18 1.524(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 H1WA 0.863(16) . ?
O1 H1WB 0.857(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
F2 Si1 F2 180.0 . 3_566 ?
F2 Si1 F1 89.65(4) . . ?
F2 Si1 F1 90.35(4) 3_566 . ?
F2 Si1 F1 90.35(4) . 3_566 ?
F2 Si1 F1 89.65(4) 3_566 3_566 ?
F1 Si1 F1 180.00(6) . 3_566 ?
F2 Si1 F3 89.80(5) . 3_566 ?
F2 Si1 F3 90.20(5) 3_566 3_566 ?
F1 Si1 F3 90.40(5) . 3_566 ?
F1 Si1 F3 89.60(5) 3_566 3_566 ?
F2 Si1 F3 90.20(5) . . ?
F2 Si1 F3 89.80(5) 3_566 . ?
F1 Si1 F3 89.60(5) . . ?
F1 Si1 F3 90.40(5) 3_566 . ?
F3 Si1 F3 180.00(9) 3_566 . ?
C2 C1 N1 114.64(18) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 114.59(18) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 114.46(18) . . ?
C6 C5 H5A 108.6 . . ?
N1 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
N1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 114.69(16) . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
N1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N1 C3 111.18(16) . . ?
C5 N1 C7 106.59(19) . . ?
C3 N1 C7 111.20(16) . . ?
C5 N1 C1 110.76(16) . . ?
C3 N1 C1 106.49(19) . . ?
C7 N1 C1 110.68(16) . . ?
N11 C11 C12 117.1(13) . . ?
N11 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N11 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 C14 113.2(13) . . ?
N11 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N11 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N11 112.3(15) . . ?
C16 C15 H15A 109.1 . . ?
N11 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N11 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C17 C18 114.2(13) . . ?
N11 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N11 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 N11 C13 107.7(14) . . ?
C11 N11 C17 113.8(12) . . ?
C13 N11 C17 112.2(12) . . ?
C11 N11 C15 109.5(12) . . ?
C13 N11 C15 109.4(12) . . ?
C17 N11 C15 104.2(14) . . ?
H1WA O1 H1WB 104(2) . . ?
 
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
O1 H1WA F3  0.863(16) 1.905(17) 2.7476(15) 165(3) .
O1 H1WB F1  0.857(16) 2.059(17) 2.8759(16) 159(3) 3_666
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.605
_refine_diff_density_min   -0.679
_refine_diff_density_rms    0.205
