data_2

_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

;


_chemical_formula_sum                  'C12 H12 F N5 O3'
_chemical_formula_moiety               'C12 H12 F N5 O3'
_chemical_formula_weight                293.26
_chemical_melting_point                 ?
_chemical_absolute_configuration        syn

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M         'C 1 2 1'
_symmetry_space_group_name_Hall        'C 2y'
_symmetry_Int_Tables_number             5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '-X,+Y,-Z'
3   '1/2+X,1/2+Y,+Z'
4   '1/2-X,1/2+Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                          18.825(4)
_cell_length_b                          8.9888(19)
_cell_length_c                          7.2105(16)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        97.701(8)
_cell_angle_gamma                       90.0000
_cell_volume                            1209.1(5)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           3718
_cell_measurement_theta_min             4.78
_cell_measurement_theta_max             68.00
_cell_measurement_temperature           173
#------------------------------------------------------------------------------
_exptl_crystal_description              prism
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.200
_exptl_crystal_size_mid                 0.030
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_diffrn           1.611
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    608.00
_exptl_absorpt_coefficient_mu           1.114
_exptl_absorpt_correction_type          none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature             173
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_wavelength            1.54187
_diffrn_measurement_device_type        'Rigaku Saturn70'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        29.257
_diffrn_reflns_number                   7977
_diffrn_reflns_av_R_equivalents         0.0984
_diffrn_reflns_theta_max               68.23
_diffrn_measured_fraction_theta_max    0.970 
_diffrn_reflns_theta_full              67.00 
_diffrn_measured_fraction_theta_full   0.984 
_diffrn_reflns_limit_h_min             -22
_diffrn_reflns_limit_h_max              22
_diffrn_reflns_limit_k_min             -10
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min             -8
_diffrn_reflns_limit_l_max              8
_diffrn_standards_number                0
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                    2111
_reflns_number_gt                       1829
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.1437
_refine_ls_wR_factor_ref                0.4185
_refine_ls_number_restraints            1
_refine_ls_hydrogen_treatment           constr
_refine_ls_number_reflns                2111
_refine_ls_number_parameters            191
_refine_ls_goodness_of_fit_ref          1.197
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
          'w = 1/[σ²(Fo²)+(0.1876P)²+36.3847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.000
_refine_diff_density_max                1.320
_refine_diff_density_min               -0.890
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.0181 0.0091 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'F' 'F'  0.0727 0.0534 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0492 0.0322 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
 F16 F 0.7348(5) 0.6211(9) 1.0223(12) 0.039(2) Uani 1.0 4 d . . .
 O12 O 0.5850(5) 0.5360(9) 0.9983(12) 0.026(2) Uani 1.0 4 d . . .
 O13 O 0.5985(5) 0.4851(9) 0.5137(11) 0.0231(19) Uani 1.0 4 d . . .
 O14 O 0.6108(5) 0.2628(10) 0.7542(13) 0.029(2) Uani 1.0 4 d . . .
 N1 N 0.3862(6) 1.0109(12) 0.6233(15) 0.025(3) Uani 1.0 4 d . . .
 N3 N 0.4263(6) 0.7565(12) 0.6588(13) 0.021(2) Uani 1.0 4 d . . .
 N6 N 0.4608(6) 1.2118(11) 0.6955(15) 0.027(3) Uani 1.0 4 d . . .
 N7 N 0.5763(6) 0.9774(11) 0.8485(15) 0.022(3) Uani 1.0 4 d . . .
 N9 N 0.5501(5) 0.7336(11) 0.8024(14) 0.020(3) Uani 1.0 4 d . . .
 C2 C 0.3771(7) 0.8604(14) 0.6152(16) 0.020(3) Uani 1.0 4 d . . .
 C4 C 0.4887(6) 0.8130(13) 0.7373(16) 0.017(3) Uani 1.0 4 d . . .
 C5 C 0.5049(7) 0.9610(14) 0.7581(18) 0.024(3) Uani 1.0 4 d . . .
 C6 C 0.4518(7) 1.0611(14) 0.6901(17) 0.026(3) Uani 1.0 4 d . . .
 C8 C 0.5996(7) 0.8430(13) 0.8744(15) 0.019(3) Uani 1.0 4 d . . .
 C10 C 0.3073(6) 0.8102(13) 0.5352(18) 0.021(3) Uani 1.0 4 d . . .
 C11 C 0.2502(7) 0.7548(17) 0.486(2) 0.032(3) Uani 1.0 4 d . . .
 C12 C 0.5628(7) 0.5723(14) 0.8171(19) 0.025(3) Uani 1.0 4 d . . .
 C13 C 0.6221(7) 0.5261(13) 0.7008(17) 0.022(3) Uani 1.0 4 d . . .
 C14 C 0.6543(7) 0.3894(14) 0.8174(17) 0.024(3) Uani 1.0 4 d . . .
 C15 C 0.6439(7) 0.4314(15) 1.0160(19) 0.028(3) Uani 1.0 4 d . . .
 C16 C 0.7091(9) 0.5039(17) 1.123(3) 0.039(4) Uani 1.0 4 d . . .
 H6A H 0.4205 1.2775 0.6519 0.0324 Uiso 1.0 4 calc R . .
 H6B H 0.5077 1.2543 0.7431 0.0324 Uiso 1.0 4 calc R . .
 H8 H 0.6460 0.8200 0.9365 0.0223 Uiso 1.0 4 calc R . .
 H11 H 0.2047 0.7108 0.4470 0.0385 Uiso 1.0 4 calc R . .
 H12 H 0.5175 0.5177 0.7716 0.0300 Uiso 1.0 4 calc R . .
 H13 H 0.6588 0.6068 0.7040 0.0267 Uiso 1.0 4 calc R . .
 H13A H 0.6387 0.4440 0.4571 0.0277 Uiso 1.0 4 calc R . .
 H14 H 0.7060 0.3733 0.8044 0.0285 Uiso 1.0 4 calc R . .
 H14A H 0.6103 0.2506 0.6190 0.0353 Uiso 1.0 4 calc R . .
 H15 H 0.6308 0.3409 1.0846 0.0340 Uiso 1.0 4 calc R . .
 H16A H 0.6968 0.5424 1.2434 0.0471 Uiso 1.0 4 calc R . .
 H16B H 0.7473 0.4285 1.1514 0.0471 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection
                                 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_cell_refinement             'CrystalClear-SM Expert 2.0 r2'
_computing_data_reduction              'CrystalClear-SM Expert 2.0 r2'
_computing_structure_solution          'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement        'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material        'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics          'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
F16 C16 1.402(18) yes . .
O12 C12 1.357(15) yes . .
O12 C15 1.446(16) yes . .
O13 C13 1.412(14) yes . .
O14 C14 1.440(15) yes . .
N1 C2 1.364(17) yes . .
N1 C6 1.342(16) yes . .
N3 C2 1.323(16) yes . .
N3 C4 1.334(15) yes . .
N6 C6 1.365(16) yes . .
N7 C5 1.420(16) yes . .
N7 C8 1.290(16) yes . .
N9 C4 1.387(14) yes . .
N9 C8 1.405(15) yes . .
N9 C12 1.471(16) yes . .
C2 C10 1.435(16) yes . .
C4 C5 1.368(17) yes . .
C5 C6 1.385(17) yes . .
C10 C11 1.195(18) yes . .
C12 C13 1.541(19) yes . .
C13 C14 1.565(17) yes . .
C14 C15 1.519(19) yes . .
C15 C16 1.508(19) yes . .
O13 H13A 0.980 no . .
O14 H14A 0.980 no . .
N6 H6A 0.980 no . .
N6 H6B 0.980 no . .
C8 H8 0.950 no . .
C11 H11 0.950 no . .
C12 H12 1.000 no . .
C13 H13 1.000 no . .
C14 H14 1.000 no . .
C15 H15 1.000 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C12 O12 C15 112.0(10) yes . . .
C2 N1 C6 117.0(10) yes . . .
C2 N3 C4 112.4(10) yes . . .
C5 N7 C8 104.6(10) yes . . .
C4 N9 C8 104.3(9) yes . . .
C4 N9 C12 130.7(10) yes . . .
C8 N9 C12 124.7(9) yes . . .
N1 C2 N3 127.6(11) yes . . .
N1 C2 C10 115.6(10) yes . . .
N3 C2 C10 116.6(11) yes . . .
N3 C4 N9 126.5(10) yes . . .
N3 C4 C5 126.0(11) yes . . .
N9 C4 C5 107.4(10) yes . . .
N7 C5 C4 109.6(10) yes . . .
N7 C5 C6 133.5(11) yes . . .
C4 C5 C6 116.9(11) yes . . .
N1 C6 N6 116.7(11) yes . . .
N1 C6 C5 119.6(12) yes . . .
N6 C6 C5 123.6(12) yes . . .
N7 C8 N9 114.0(10) yes . . .
C2 C10 C11 171.6(14) yes . . .
O12 C12 N9 109.4(10) yes . . .
O12 C12 C13 107.9(10) yes . . .
N9 C12 C13 110.4(10) yes . . .
O13 C13 C12 115.6(10) yes . . .
O13 C13 C14 111.0(10) yes . . .
C12 C13 C14 100.1(10) yes . . .
O14 C14 C13 106.7(9) yes . . .
O14 C14 C15 110.8(10) yes . . .
C13 C14 C15 102.8(10) yes . . .
O12 C15 C14 105.8(10) yes . . .
O12 C15 C16 109.0(11) yes . . .
C14 C15 C16 113.0(12) yes . . .
F16 C16 C15 112.0(12) yes . . .
C13 O13 H13A 109.472 no . . .
C14 O14 H14A 109.473 no . . .
C6 N6 H6A 119.994 no . . .
C6 N6 H6B 120.004 no . . .
H6A N6 H6B 120.002 no . . .
N7 C8 H8 123.000 no . . .
N9 C8 H8 123.004 no . . .
C10 C11 H11 179.997 no . . .
O12 C12 H12 109.669 no . . .
N9 C12 H12 109.677 no . . .
C13 C12 H12 109.680 no . . .
O13 C13 H13 109.891 no . . .
C12 C13 H13 109.895 no . . .
C14 C13 H13 109.893 no . . .
O14 C14 H14 112.037 no . . .
C13 C14 H14 112.039 no . . .
C15 C14 H14 112.036 no . . .
O12 C15 H15 109.633 no . . .
C14 C15 H15 109.629 no . . .
C16 C15 H15 109.626 no . . .
F16 C16 H16A 109.220 no . . .
F16 C16 H16B 109.218 no . . .
C15 C16 H16A 109.224 no . . .
C15 C16 H16B 109.219 no . . .
H16A C16 H16B 107.911 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C12 O12 C15 C14 -5.3(12) no . . . .
C12 O12 C15 C16 116.5(10) no . . . .
C15 O12 C12 N9 -136.8(9) no . . . .
C15 O12 C12 C13 -16.6(12) no . . . .
C2 N1 C6 N6 179.2(10) no . . . .
C2 N1 C6 C5 -4.2(17) no . . . .
C6 N1 C2 N3 -3.0(18) no . . . .
C6 N1 C2 C10 -177.3(10) no . . . .
C2 N3 C4 N9 178.4(10) no . . . .
C2 N3 C4 C5 -5.7(16) no . . . .
C4 N3 C2 N1 7.7(17) no . . . .
C4 N3 C2 C10 -178.1(9) no . . . .
C5 N7 C8 N9 2.1(13) no . . . .
C8 N7 C5 C4 1.0(14) no . . . .
C8 N7 C5 C6 -178.6(13) no . . . .
C4 N9 C8 N7 -4.3(13) no . . . .
C8 N9 C4 N3 -178.8(11) no . . . .
C8 N9 C4 C5 4.6(12) no . . . .
C4 N9 C12 O12 -121.0(12) no . . . .
C4 N9 C12 C13 120.4(12) no . . . .
C12 N9 C4 N3 -5(2) no . . . .
C12 N9 C4 C5 178.4(11) no . . . .
C8 N9 C12 O12 51.7(15) no . . . .
C8 N9 C12 C13 -66.9(14) no . . . .
C12 N9 C8 N7 -178.6(10) no . . . .
N3 C4 C5 N7 179.8(11) no . . . .
N3 C4 C5 C6 -0.5(19) no . . . .
N9 C4 C5 N7 -3.7(14) no . . . .
N9 C4 C5 C6 176.0(10) no . . . .
N7 C5 C6 N1 -174.7(13) no . . . .
N7 C5 C6 N6 2(3) no . . . .
C4 C5 C6 N1 5.7(18) no . . . .
C4 C5 C6 N6 -177.9(11) no . . . .
O12 C12 C13 O13 149.7(9) no . . . .
O12 C12 C13 C14 30.4(11) no . . . .
N9 C12 C13 O13 -90.7(11) no . . . .
N9 C12 C13 C14 150.0(8) no . . . .
O13 C13 C14 O14 -38.0(13) no . . . .
O13 C13 C14 C15 -154.6(9) no . . . .
C12 C13 C14 O14 84.6(10) no . . . .
C12 C13 C14 C15 -32.0(10) no . . . .
O14 C14 C15 O12 -89.5(11) no . . . .
O14 C14 C15 C16 151.3(9) no . . . .
C13 C14 C15 O12 24.2(11) no . . . .
C13 C14 C15 C16 -95.1(11) no . . . .
O12 C15 C16 F16 -67.0(15) no . . . .
C14 C15 C16 F16 50.4(15) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F16 O12 2.906(12) no . .
F16 C8 3.297(14) no . .
F16 C12 3.403(14) no . .
F16 C13 3.048(14) no . .
F16 C14 2.867(14) no . .
O12 O13 3.566(12) no . .
O12 O14 3.097(13) no . .
O12 C4 3.481(14) no . .
O12 C8 2.925(14) no . .
O13 O14 2.635(12) no . .
O13 N9 3.265(13) no . .
O14 C12 2.978(16) no . .
N1 C4 2.671(15) no . .
N1 C11 3.487(18) no . .
N3 N7 3.571(14) no . .
N3 C6 2.784(16) no . .
N3 C8 3.507(15) no . .
N3 C11 3.382(16) no . .
N3 C12 3.140(15) no . .
N6 N7 3.121(14) no . .
N6 C2 3.543(16) no . .
N9 C2 3.543(15) no . .
N9 C6 3.514(16) no . .
N9 C15 3.484(16) no . .
C2 C5 2.647(17) no . .
C4 C10 3.528(16) no . .
C6 C8 3.516(17) no . .
C6 C10 3.594(17) no . .
C8 C13 3.163(17) no . .
C12 C16 3.346(19) no . .
C13 C16 3.264(19) no . .
F16 O14 3.377(12) no . 4_657
F16 C14 3.295(14) no . 4_657
O12 O12 3.203(13) no . 2_657
O12 N3 3.198(13) no . 2_657
O12 N9 3.559(14) no . 2_657
O12 C4 3.531(15) no . 2_657
O12 C12 3.258(16) no . 2_657
O13 N3 2.750(13) no . 2_656
O13 N6 3.017(13) no . 2_646
O13 C2 3.545(15) no . 2_656
O13 C10 3.461(15) no . 2_656
O13 C11 3.554(17) no . 3_545
O14 F16 3.377(12) no . 4_647
O14 N1 3.547(15) no . 2_646
O14 N6 2.836(14) no . 1_545
O14 N6 3.373(14) no . 2_646
O14 N7 2.755(14) no . 1_545
O14 C5 3.369(15) no . 1_545
O14 C6 3.478(16) no . 1_545
O14 C11 3.462(18) no . 3_545
N1 O14 3.547(15) no . 2_666
N1 N7 3.578(16) no . 2_656
N1 C11 3.388(18) no . 4_556
N3 O12 3.198(13) no . 2_657
N3 O13 2.750(13) no . 2_656
N3 N9 3.420(14) no . 2_656
N3 C4 3.493(16) no . 2_656
N3 C8 3.551(15) no . 2_657
N3 C13 3.348(15) no . 2_656
N6 O13 3.017(13) no . 2_666
N6 O14 2.836(14) no . 1_565
N6 O14 3.373(14) no . 2_666
N6 N6 3.353(16) no . 2_656
N7 O14 2.755(14) no . 1_565
N7 N1 3.578(16) no . 2_656
N7 C5 3.401(18) no . 2_657
N7 C6 3.519(17) no . 2_657
N9 O12 3.559(14) no . 2_657
N9 N3 3.420(14) no . 2_656
N9 C4 3.565(16) no . 2_657
C2 O13 3.545(15) no . 2_656
C4 O12 3.531(15) no . 2_657
C4 N3 3.493(16) no . 2_656
C4 N9 3.565(16) no . 2_657
C4 C4 3.504(17) no . 2_656
C4 C8 3.453(17) no . 2_657
C5 O14 3.369(15) no . 1_565
C5 N7 3.401(18) no . 2_657
C5 C5 3.518(19) no . 2_657
C5 C6 3.553(19) no . 2_656
C6 O14 3.478(16) no . 1_565
C6 N7 3.519(17) no . 2_657
C6 C5 3.553(19) no . 2_656
C6 C6 3.485(19) no . 2_656
C8 N3 3.551(15) no . 2_657
C8 C4 3.453(17) no . 2_657
C10 O13 3.461(15) no . 2_656
C10 C13 3.433(17) no . 2_656
C11 O13 3.554(17) no . 3_455
C11 O14 3.462(18) no . 3_455
C11 N1 3.388(18) no . 4_546
C11 C13 3.56(2) no . 2_656
C11 C14 3.40(2) no . 3_455
C11 C16 3.45(2) no . 3_454
C12 O12 3.258(16) no . 2_657
C13 N3 3.348(15) no . 2_656
C13 C10 3.433(17) no . 2_656
C13 C11 3.56(2) no . 2_656
C14 F16 3.295(14) no . 4_647
C14 C11 3.40(2) no . 3_545
C16 C11 3.45(2) no . 3_546
F16 H8 2.4696 no . .
F16 H13 2.5401 no . .
F16 H14 2.7382 no . .
F16 H15 3.2584 no . .
O12 H8 2.8590 no . .
O12 H13 2.7620 no . .
O12 H14 3.1838 no . .
O12 H16A 2.5610 no . .
O12 H16B 3.2540 no . .
O13 H12 2.5734 no . .
O13 H14 2.8925 no . .
O13 H14A 2.2416 no . .
O14 H12 2.8995 no . .
O14 H13 3.2548 no . .
O14 H13A 2.7962 no . .
O14 H15 2.4635 no . .
N1 H6A 2.4831 no . .
N1 H6B 3.1990 no . .
N3 H12 2.8005 no . .
N7 H6B 2.8605 no . .
N9 H13 2.5256 no . .
C2 H11 3.5709 no . .
C4 H8 3.1143 no . .
C4 H12 2.7142 no . .
C5 H6A 3.2985 no . .
C5 H6B 2.6398 no . .
C5 H8 3.0658 no . .
C8 H12 3.3427 no . .
C8 H13 2.7616 no . .
C12 H8 2.7910 no . .
C12 H13A 3.3321 no . .
C12 H14 3.2467 no . .
C12 H14A 3.3978 no . .
C12 H15 3.0039 no . .
C13 H8 3.1414 no . .
C13 H14A 2.5485 no . .
C13 H15 3.2150 no . .
C14 H12 2.8008 no . .
C14 H13A 2.6214 no . .
C14 H16A 3.3621 no . .
C14 H16B 2.8028 no . .
C15 H8 3.5410 no . .
C15 H12 2.8706 no . .
C15 H13 2.7918 no . .
C15 H14A 3.2788 no . .
C16 H8 3.2960 no . .
C16 H13 3.1799 no . .
C16 H14 2.5738 no . .
H8 H13 2.5789 no . .
H8 H16A 3.3865 no . .
H12 H13 2.8808 no . .
H12 H13A 3.4885 no . .
H12 H14A 3.2465 no . .
H12 H15 3.2982 no . .
H13 H13A 2.2962 no . .
H13 H14 2.3552 no . .
H13 H14A 3.3635 no . .
H13A H14 2.7256 no . .
H13A H14A 2.2000 no . .
H14 H14A 2.3676 no . .
H14 H15 2.6340 no . .
H14 H16A 3.5363 no . .
H14 H16B 2.5668 no . .
H14A H15 3.4253 no . .
H15 H16A 2.3983 no . .
H15 H16B 2.3197 no . .
F16 H8 3.5023 no . 4_647
F16 H14 2.7506 no . 4_657
F16 H15 3.3789 no . 4_657
F16 H16B 3.0706 no . 4_657
O12 H6A 3.4413 no . 2_647
O12 H6B 3.3457 no . 1_545
O12 H12 2.7135 no . 2_657
O12 H13A 3.4289 no . 1_556
O13 H6A 2.2185 no . 2_646
O13 H6B 3.2736 no . 1_545
O13 H6B 3.2759 no . 2_646
O13 H11 3.2512 no . 3_545
O13 H12 2.8075 no . 2_656
O13 H15 3.4826 no . 1_554
O13 H16A 2.9084 no . 1_554
O14 H6A 3.5627 no . 1_545
O14 H6A 2.9115 no . 2_646
O14 H6B 1.9341 no . 1_545
O14 H11 3.0499 no . 3_545
N1 H11 2.4873 no . 4_556
N1 H14A 2.7803 no . 2_666
N3 H8 3.4286 no . 2_657
N3 H13 3.1782 no . 2_656
N3 H13A 3.1326 no . 2_656
N3 H16A 3.1636 no . 2_657
N6 H6B 3.3173 no . 2_656
N6 H11 3.1482 no . 4_556
N6 H12 2.9740 no . 1_565
N6 H13A 2.9202 no . 2_666
N6 H14A 2.9592 no . 1_565
N6 H14A 2.4987 no . 2_666
N6 H15 2.7509 no . 2_667
N7 H14A 3.0761 no . 1_565
N7 H16B 3.3485 no . 4_657
C2 H8 3.3378 no . 2_657
C2 H11 3.5090 no . 4_556
C2 H13 3.2458 no . 2_656
C2 H16A 3.3944 no . 2_657
C5 H14A 3.4997 no . 1_565
C6 H11 3.2692 no . 4_556
C6 H14A 3.5321 no . 1_565
C6 H14A 2.9214 no . 2_666
C6 H15 3.4723 no . 2_667
C8 H16B 3.0123 no . 4_657
C10 H13 2.6493 no . 2_656
C10 H13A 3.4426 no . 2_656
C10 H13A 3.3703 no . 3_455
C10 H14 2.9526 no . 3_455
C10 H16A 2.8950 no . 2_657
C10 H16A 3.4559 no . 3_454
C10 H16B 3.0381 no . 3_454
C11 H6A 3.2391 no . 4_546
C11 H13 2.6860 no . 2_656
C11 H13A 3.4812 no . 2_656
C11 H13A 2.6869 no . 3_455
C11 H14 2.7577 no . 3_455
C11 H14A 2.9207 no . 3_455
C11 H15 3.5045 no . 3_454
C11 H16A 2.8157 no . 2_657
C11 H16A 3.2067 no . 3_454
C11 H16B 2.8688 no . 3_454
C12 H6B 3.0632 no . 1_545
C12 H12 3.5390 no . 2_657
C13 H6A 3.3994 no . 2_646
C13 H6B 3.2981 no . 1_545
C14 H6B 2.9981 no . 1_545
C14 H11 3.3600 no . 3_545
C15 H6A 3.1456 no . 2_647
C15 H6B 3.4098 no . 1_545
C15 H13A 3.1974 no . 1_556
C16 H8 3.2667 no . 4_647
C16 H11 3.5292 no . 3_546
C16 H13A 2.9504 no . 1_556
H6A O12 3.4413 no . 2_667
H6A O13 2.2185 no . 2_666
H6A O14 3.5627 no . 1_565
H6A O14 2.9115 no . 2_666
H6A C11 3.2391 no . 4_556
H6A C13 3.3994 no . 2_666
H6A C15 3.1456 no . 2_667
H6A H6B 3.3192 no . 2_656
H6A H11 2.4436 no . 4_556
H6A H12 2.8853 no . 1_565
H6A H13A 1.9662 no . 2_666
H6A H14A 1.9762 no . 2_666
H6A H15 2.3148 no . 2_667
H6A H16A 3.4000 no . 2_667
H6B O12 3.3457 no . 1_565
H6B O13 3.2736 no . 1_565
H6B O13 3.2759 no . 2_666
H6B O14 1.9341 no . 1_565
H6B N6 3.3173 no . 2_656
H6B C12 3.0632 no . 1_565
H6B C13 3.2981 no . 1_565
H6B C14 2.9981 no . 1_565
H6B C15 3.4098 no . 1_565
H6B H6A 3.3192 no . 2_656
H6B H6B 3.4790 no . 2_656
H6B H12 2.3816 no . 1_565
H6B H13A 3.3941 no . 2_666
H6B H14A 2.2352 no . 1_565
H6B H14A 3.1929 no . 2_666
H6B H15 3.2423 no . 1_565
H6B H15 3.1323 no . 2_667
H8 F16 3.5023 no . 4_657
H8 N3 3.4286 no . 2_657
H8 C2 3.3378 no . 2_657
H8 C16 3.2667 no . 4_657
H8 H14 3.1756 no . 4_657
H8 H16B 2.3927 no . 4_657
H11 O13 3.2512 no . 3_455
H11 O14 3.0499 no . 3_455
H11 N1 2.4873 no . 4_546
H11 N6 3.1482 no . 4_546
H11 C2 3.5090 no . 4_546
H11 C6 3.2692 no . 4_546
H11 C14 3.3600 no . 3_455
H11 C16 3.5292 no . 3_454
H11 H6A 2.4436 no . 4_546
H11 H13 3.0672 no . 2_656
H11 H13A 2.4428 no . 3_455
H11 H14 2.9594 no . 3_455
H11 H14A 2.3277 no . 3_455
H11 H15 3.0257 no . 3_454
H11 H16A 3.0994 no . 2_657
H11 H16A 3.3169 no . 3_454
H11 H16B 3.0779 no . 3_454
H12 O12 2.7135 no . 2_657
H12 O13 2.8075 no . 2_656
H12 N6 2.9740 no . 1_545
H12 C12 3.5390 no . 2_657
H12 H6A 2.8853 no . 1_545
H12 H6B 2.3816 no . 1_545
H12 H12 3.4450 no . 2_657
H12 H13A 3.2421 no . 2_656
H12 H15 3.4894 no . 2_657
H13 N3 3.1782 no . 2_656
H13 C2 3.2458 no . 2_656
H13 C10 2.6493 no . 2_656
H13 C11 2.6860 no . 2_656
H13 H11 3.0672 no . 2_656
H13 H16A 3.5378 no . 1_554
H13 H16B 3.4751 no . 4_657
H13A O12 3.4289 no . 1_554
H13A N3 3.1326 no . 2_656
H13A N6 2.9202 no . 2_646
H13A C10 3.4426 no . 2_656
H13A C10 3.3703 no . 3_545
H13A C11 3.4812 no . 2_656
H13A C11 2.6869 no . 3_545
H13A C15 3.1974 no . 1_554
H13A C16 2.9504 no . 1_554
H13A H6A 1.9662 no . 2_646
H13A H6B 3.3941 no . 2_646
H13A H11 2.4428 no . 3_545
H13A H12 3.2421 no . 2_656
H13A H15 2.8265 no . 1_554
H13A H16A 2.1919 no . 1_554
H13A H16B 3.2047 no . 1_554
H14 F16 2.7506 no . 4_647
H14 C10 2.9526 no . 3_545
H14 C11 2.7577 no . 3_545
H14 H8 3.1756 no . 4_647
H14 H11 2.9594 no . 3_545
H14 H16A 3.5330 no . 4_647
H14A N1 2.7803 no . 2_646
H14A N6 2.9592 no . 1_545
H14A N6 2.4987 no . 2_646
H14A N7 3.0761 no . 1_545
H14A C5 3.4997 no . 1_545
H14A C6 3.5321 no . 1_545
H14A C6 2.9214 no . 2_646
H14A C11 2.9207 no . 3_545
H14A H6A 1.9762 no . 2_646
H14A H6B 2.2352 no . 1_545
H14A H6B 3.1929 no . 2_646
H14A H11 2.3277 no . 3_545
H15 F16 3.3789 no . 4_647
H15 O13 3.4826 no . 1_556
H15 N6 2.7509 no . 2_647
H15 C6 3.4723 no . 2_647
H15 C11 3.5045 no . 3_546
H15 H6A 2.3148 no . 2_647
H15 H6B 3.2423 no . 1_545
H15 H6B 3.1323 no . 2_647
H15 H11 3.0257 no . 3_546
H15 H12 3.4894 no . 2_657
H15 H13A 2.8265 no . 1_556
H16A O13 2.9084 no . 1_556
H16A N3 3.1636 no . 2_657
H16A C2 3.3944 no . 2_657
H16A C10 2.8950 no . 2_657
H16A C10 3.4559 no . 3_546
H16A C11 2.8157 no . 2_657
H16A C11 3.2067 no . 3_546
H16A H6A 3.4000 no . 2_647
H16A H11 3.0994 no . 2_657
H16A H11 3.3169 no . 3_546
H16A H13 3.5378 no . 1_556
H16A H13A 2.1919 no . 1_556
H16A H14 3.5330 no . 4_657
H16B F16 3.0706 no . 4_647
H16B N7 3.3485 no . 4_647
H16B C8 3.0123 no . 4_647
H16B C10 3.0381 no . 3_546
H16B C11 2.8688 no . 3_546
H16B H8 2.3927 no . 4_647
H16B H11 3.0779 no . 3_546
H16B H13 3.4751 no . 4_647
H16B H13A 3.2047 no . 1_556

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O14 H14A O13 . . . 2.635(12) 0.980 2.242 102.6 no
N6 H6A O13 . . 2_666 3.017(13) 0.980 2.218 137.8 no
N6 H6B O14 . . 1_565 2.836(14) 0.980 1.934 151.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
