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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_shelx

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 N4 2+, 2 B F4 1-'
_chemical_formula_sum            'C18 H18 B2 F8 N4'
_chemical_formula_weight         463.98

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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   7.9704(6)
_cell_length_b                   9.6387(7)
_cell_length_c                   26.395(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.556(4)
_cell_angle_gamma                90
_cell_volume                     2005.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.0

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS. Apex II release 2010, Bruker AXS, Inc.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52310
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.560
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4615
_reflns_number_gt                3381
_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       'Apex II release 2010, Bruker AXS, Inc.'
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'

_computing_structure_solution    
;

SUPERFLIP.  Palatinus, L. and Chapuis, G., J. Appl. Cryst. 40, 786-790.
;
_computing_structure_refinement  'Shelxl-2013, Sheldrick, G. M.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/PC, Siemens Analytical'





_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)+(0.0508P)²+2.0034P] 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         4615
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_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_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
C1 C 0.0021(2) 0.81069(19) 0.68274(7) 0.0166(4) Uani 1 1 d . . . . .
H1 H -0.0725 0.7319 0.6900 0.020 Uiso 1 1 calc R U . . .
C2 C -0.1418(3) 1.0189(2) 0.71427(8) 0.0237(4) Uani 1 1 d . . . . .
H2 H -0.0968 0.9993 0.7489 0.028 Uiso 1 1 calc R U . . .
C3 C -0.2515(3) 1.1277(2) 0.70212(9) 0.0296(5) Uani 1 1 d . . . . .
H3 H -0.2834 1.1846 0.7285 0.036 Uiso 1 1 calc R U . . .
C4 C -0.3155(3) 1.1542(2) 0.65134(9) 0.0317(5) Uani 1 1 d . . . . .
H4 H -0.3918 1.2293 0.6429 0.038 Uiso 1 1 calc R U . . .
C5 C -0.2688(3) 1.0717(2) 0.61287(8) 0.0283(5) Uani 1 1 d . . . . .
H5 H -0.3115 1.0897 0.5779 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1592(2) 0.9632(2) 0.62625(7) 0.0205(4) Uani 1 1 d . . . . .
C7 C -0.0920(3) 0.8533(2) 0.59495(7) 0.0220(4) Uani 1 1 d . . . . .
H7A H -0.1795 0.7825 0.5835 0.026 Uiso 1 1 calc R U . . .
H7B H -0.0500 0.8932 0.5646 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1508(2) 0.82130(19) 0.72511(7) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.2998(3) 0.8877(2) 0.71876(8) 0.0284(5) Uani 1 1 d . . . . .
H9 H 0.3142 0.9276 0.6868 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4268(3) 0.8944(3) 0.76025(9) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.5309 0.9396 0.7574 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4012(3) 0.8351(2) 0.80580(8) 0.0300(5) Uani 1 1 d . . . . .
H11 H 0.4875 0.8380 0.8348 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2481(3) 0.7714(2) 0.80870(8) 0.0325(5) Uani 1 1 d . . . . .
H12 H 0.2306 0.7315 0.8404 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0880(3) 0.6504(2) 0.62144(7) 0.0206(4) Uani 1 1 d . . . . .
H13A H -0.0180 0.5952 0.6163 0.025 Uiso 1 1 calc R U . . .
H13B H 0.1626 0.6120 0.6515 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1745(2) 0.63817(19) 0.57496(7) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.1743(2) 0.5185(2) 0.54653(7) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.1160 0.4385 0.5557 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2592(3) 0.5154(2) 0.50460(8) 0.0230(4) Uani 1 1 d . . . . .
H16 H 0.2584 0.4334 0.4846 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3453(3) 0.6314(2) 0.49166(8) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.4034 0.6301 0.4627 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3457(3) 0.7483(2) 0.52111(8) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.4060 0.8286 0.5132 0.029 Uiso 1 1 calc R U . . .
N1 N 0.0480(2) 0.79441(16) 0.63151(6) 0.0173(3) Uani 1 1 d . . . . .
N2 N -0.09967(19) 0.94066(16) 0.67586(6) 0.0178(3) Uani 1 1 d . . . . .
N3 N 0.1226(2) 0.76312(19) 0.76891(6) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.2601(2) 0.74868(17) 0.56131(6) 0.0202(4) Uani 1 1 d . . . . .
B1 B 0.2599(3) 1.1281(2) 0.54926(9) 0.0258(5) Uani 1 1 d . . . . .
B2 B 0.6047(3) 0.5942(3) 0.64813(9) 0.0233(5) Uani 1 1 d . . . . .
F1 F 0.09858(19) 1.17950(18) 0.53616(8) 0.0629(5) Uani 1 1 d . . . . .
F2 F 0.2668(2) 1.02823(13) 0.58771(5) 0.0504(4) Uani 1 1 d . . . . .
F3 F 0.36834(19) 1.23485(14) 0.56670(6) 0.0412(4) Uani 1 1 d . . . . .
F4 F 0.3150(2) 1.06887(15) 0.50649(5) 0.0446(4) Uani 1 1 d . . . . .
F5 F 0.6127(2) 0.73365(17) 0.66031(7) 0.0587(5) Uani 1 1 d . . . . .
F6 F 0.74484(17) 0.52980(17) 0.67535(6) 0.0483(4) Uani 1 1 d . . . . .
F7 F 0.6089(2) 0.58090(19) 0.59672(5) 0.0557(5) Uani 1 1 d . . . . .
F8 F 0.45934(18) 0.53797(18) 0.66139(6) 0.0512(4) Uani 1 1 d . . . . .
H4N H 0.259(3) 0.825(3) 0.5786(9) 0.030(6) 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
C1 N1 1.461(2) . ?
C1 N2 1.489(2) . ?
C1 C8 1.507(3) . ?
C1 H1 1.0000 . ?
C2 N2 1.345(2) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.342(2) . ?
C6 C7 1.491(3) . ?
C7 N1 1.476(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.334(2) . ?
C8 C9 1.381(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 N3 1.341(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.458(2) . ?
C13 C14 1.499(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.343(2) . ?
C14 C15 1.376(3) . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(3) . ?
C17 H17 0.9500 . ?
C18 N4 1.344(3) . ?
C18 H18 0.9500 . ?
N4 H4N 0.86(3) . ?
B1 F1 1.373(3) . ?
B1 F3 1.378(3) . ?
B1 F4 1.393(3) . ?
B1 F2 1.394(3) . ?
B2 F7 1.368(3) . ?
B2 F8 1.371(3) . ?
B2 F5 1.381(3) . ?
B2 F6 1.382(3) . ?

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
N1 C1 N2 100.62(14) . . ?
N1 C1 C8 114.61(15) . . ?
N2 C1 C8 112.80(15) . . ?
N1 C1 H1 109.5 . . ?
N2 C1 H1 109.5 . . ?
C8 C1 H1 109.5 . . ?
N2 C2 C3 118.28(19) . . ?
N2 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N2 C6 C5 119.51(18) . . ?
N2 C6 C7 108.76(16) . . ?
C5 C6 C7 131.68(18) . . ?
N1 C7 C6 102.10(15) . . ?
N1 C7 H7A 111.3 . . ?
C6 C7 H7A 111.3 . . ?
N1 C7 H7B 111.3 . . ?
C6 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
N3 C8 C9 123.99(18) . . ?
N3 C8 C1 113.52(16) . . ?
C9 C8 C1 122.48(17) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 123.1(2) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N1 C13 C14 111.31(15) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 118.55(17) . . ?
N4 C14 C13 118.14(17) . . ?
C15 C14 C13 123.29(17) . . ?
C14 C15 C16 119.62(18) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.12(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.01(18) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N4 C18 C17 119.47(19) . . ?
N4 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C13 N1 C1 111.26(14) . . ?
C13 N1 C7 114.30(15) . . ?
C1 N1 C7 107.15(14) . . ?
C6 N2 C2 123.56(17) . . ?
C6 N2 C1 111.24(15) . . ?
C2 N2 C1 124.89(16) . . ?
C8 N3 C12 116.86(19) . . ?
C14 N4 C18 123.22(18) . . ?
C14 N4 H4N 119.2(16) . . ?
C18 N4 H4N 117.6(16) . . ?
F1 B1 F3 109.37(19) . . ?
F1 B1 F4 109.88(19) . . ?
F3 B1 F4 108.60(19) . . ?
F1 B1 F2 111.5(2) . . ?
F3 B1 F2 108.51(19) . . ?
F4 B1 F2 108.91(18) . . ?
F7 B2 F8 111.24(19) . . ?
F7 B2 F5 108.4(2) . . ?
F8 B2 F5 109.7(2) . . ?
F7 B2 F6 109.66(19) . . ?
F8 B2 F6 109.74(19) . . ?
F5 B2 F6 108.08(19) . . ?

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
N2 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 N2 -0.5(3) . . . . ?
C4 C5 C6 C7 176.7(2) . . . . ?
N2 C6 C7 N1 -15.9(2) . . . . ?
C5 C6 C7 N1 166.7(2) . . . . ?
N1 C1 C8 N3 -145.71(17) . . . . ?
N2 C1 C8 N3 99.94(19) . . . . ?
N1 C1 C8 C9 35.5(3) . . . . ?
N2 C1 C8 C9 -78.8(2) . . . . ?
N3 C8 C9 C10 -0.1(3) . . . . ?
C1 C8 C9 C10 178.5(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 N3 0.7(4) . . . . ?
N1 C13 C14 N4 25.0(2) . . . . ?
N1 C13 C14 C15 -156.79(18) . . . . ?
N4 C14 C15 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -179.09(18) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 N4 -1.2(3) . . . . ?
C14 C13 N1 C1 -166.27(15) . . . . ?
C14 C13 N1 C7 72.2(2) . . . . ?
N2 C1 N1 C13 -156.86(15) . . . . ?
C8 C1 N1 C13 81.84(19) . . . . ?
N2 C1 N1 C7 -31.26(18) . . . . ?
C8 C1 N1 C7 -152.56(16) . . . . ?
C6 C7 N1 C13 153.52(15) . . . . ?
C6 C7 N1 C1 29.77(19) . . . . ?
C5 C6 N2 C2 0.3(3) . . . . ?
C7 C6 N2 C2 -177.49(18) . . . . ?
C5 C6 N2 C1 174.15(18) . . . . ?
C7 C6 N2 C1 -3.6(2) . . . . ?
C3 C2 N2 C6 0.0(3) . . . . ?
C3 C2 N2 C1 -173.06(18) . . . . ?
N1 C1 N2 C6 21.66(19) . . . . ?
C8 C1 N2 C6 144.23(16) . . . . ?
N1 C1 N2 C2 -164.59(17) . . . . ?
C8 C1 N2 C2 -42.0(2) . . . . ?
C9 C8 N3 C12 0.3(3) . . . . ?
C1 C8 N3 C12 -178.50(18) . . . . ?
C11 C12 N3 C8 -0.6(3) . . . . ?
C15 C14 N4 C18 0.1(3) . . . . ?
C13 C14 N4 C18 178.36(18) . . . . ?
C17 C18 N4 C14 1.0(3) . . . . ?

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
C1 H1 F5 1.00 2.51 3.160(2) 122 1_455
C1 H1 F6 1.00 2.43 3.384(2) 160 1_455
C2 H2 F6 0.95 2.49 3.144(2) 126 2_556
C2 H2 F8 0.95 2.48 3.391(3) 160 2_556
C7 H7A F7 0.99 2.63 3.551(3) 155 1_455
C13 H13B F8 0.99 2.45 3.181(3) 131 .
C15 H15 F1 0.95 2.55 3.327(3) 139 1_545
C17 H17 F3 0.95 2.46 3.207(2) 136 3_676
C17 H17 F7 0.95 2.56 3.165(3) 122 3_666
C18 H18 F4 0.95 2.43 3.119(3) 130 .
C18 H18 F4 0.95 2.56 3.396(3) 148 3_676
N4 H4N F2 0.86(3) 1.98(3) 2.782(2) 155(2) .

_refine_diff_density_max         0.693
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1018457'
