# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_nttfab
_database_code_depnum_ccdc_archive 'CCDC 1980143'
loop_
_audit_author_name
_audit_author_address
'Artem Dmitrienko'
;MSU
Russia
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;


_chemical_name_systematic        
;
nitronium tetra(trifluoroacetoborate)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 B F12 O8, N O2'
_chemical_formula_structural     ?
_chemical_formula_sum            'C8 B F12 N O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         508.90
_chemical_compound_source        'see text'

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# 6. CRYSTAL DATA (replace F000 and xyz with PLATON data, fill exp. details)

_diffrn_radiation_wavelength     1.540596

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   15.28529(13)
_cell_length_b                   14.44923(11)
_cell_length_c                   15.48814(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3420.72(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
;


_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1984

_exptl_absorpt_coefficient_mu    2.326

_exptl_crystal_description       powder

_pd_spec_mounting                
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission # options are reflection
# or transmission

_pd_spec_shape                   flat_sheet # options are cylinder
# flat_sheet OR irregular

_pd_char_particle_morphology     round
_pd_char_colour                  white # use ICDD colour descriptions




_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?


_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
;
#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 5.0 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 5.0 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 5.0 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
PLATON (Spek, 2003)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_number_of_points        5623
_pd_meas_2theta_range_min        9.00000000
_pd_meas_2theta_range_max        90.00346260
_pd_meas_2theta_range_inc        0.01440830
#===============================================================================

# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     'fundamental parameters'

_pd_proc_ls_background_function  
;
15th
;
_pd_proc_ls_pref_orient_corr     
;
Bidirectional March correction {0 0 1}, {0 1 1}
;

_pd_proc_ls_prof_R_factor        0.02662
_pd_proc_ls_prof_wR_factor       0.03623
_pd_proc_ls_prof_wR_expected     0.00739
_refine_ls_goodness_of_fit_all   4.901
_refine_ls_R_I_factor            0.0157

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     166
_refine_ls_number_restraints     113
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        9.000000
_pd_proc_2theta_range_max        90.003463
_pd_proc_2theta_range_inc        0.014408
_pd_proc_wavelength              1.540596



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F Uiso 0.1781(7) 0.3837(9) -0.0315(8) 0.851(10) 0.0671(15) . . A 1
F1A F Uiso 0.287(4) 0.352(6) 0.088(4) 0.149(10) 0.0671(15) . . A 2
F2 F Uiso 0.2473(8) 0.2834(7) 0.0480(8) 0.851(10) 0.0671(15) . . A 1
F2A F Uiso 0.215(4) 0.445(4) 0.002(5) 0.149(10) 0.0671(15) . . A 2
F3 F Uiso 0.2709(7) 0.4297(8) 0.0673(8) 0.851(10) 0.0671(15) . . A 1
F3A F Uiso 0.197(4) 0.294(5) -0.007(4) 0.149(10) 0.0671(15) . . A 2
F4 F Uiso 0.0696(8) 0.8077(6) 0.1359(10) 0.840(11) 0.0671(15) . . B 1
F4A F Uiso -0.054(4) 0.722(3) 0.070(5) 0.160(11) 0.0671(15) . . B 2
F5 F Uiso 0.0113(9) 0.7347(8) 0.0300(8) 0.840(11) 0.0671(15) . . B 1
F5A F Uiso -0.001(5) 0.789(4) 0.185(4) 0.160(11) 0.0671(15) . . B 2
F6 F Uiso -0.0591(7) 0.7489(8) 0.1489(9) 0.840(11) 0.0671(15) . . B 1
F6A F Uiso 0.075(4) 0.787(4) 0.065(5) 0.160(11) 0.0671(15) . . B 2
F7 F Uiso -0.2564(7) 0.3408(7) 0.1873(8) 0.868(9) 0.0671(15) . . . 1
F7A F Uiso -0.136(5) 0.300(6) 0.080(6) 0.132(9) 0.0671(15) . . . 2
F8 F Uiso -0.1950(8) 0.3660(7) 0.0608(8) 0.868(9) 0.0671(15) . . . 1
F8A F Uiso -0.200(5) 0.283(5) 0.207(5) 0.132(9) 0.0671(15) . . . 2
F9 F Uiso -0.1391(7) 0.2637(7) 0.1487(9) 0.868(9) 0.0671(15) . . . 1
F9A F Uiso -0.256(5) 0.379(5) 0.112(6) 0.132(9) 0.0671(15) . . . 2
F10 F Uiso 0.0744(7) 0.5790(8) 0.4631(7) 0.901(9) 0.0671(15) . . . 1
F10A F Uiso 0.161(6) 0.461(7) 0.380(6) 0.099(9) 0.0671(15) . . . 2
F11 F Uiso 0.0968(7) 0.4348(7) 0.4260(7) 0.901(9) 0.0671(15) . . . 1
F11A F Uiso 0.134(6) 0.603(6) 0.423(7) 0.099(9) 0.0671(15) . . . 2
F12 F Uiso 0.1771(6) 0.5440(8) 0.3720(6) 0.901(9) 0.0671(15) . . . 1
F12A F Uiso 0.049(5) 0.488(8) 0.466(6) 0.099(9) 0.0671(15) . . . 2
O1 O Uiso 0.1151(5) 0.3042(5) 0.1570(6) 1.000 0.0503(10) . . . .
O2 O Uiso 0.1003(5) 0.4531(6) 0.1147(6) 1.000 0.0503(10) . . . .
O3 O Uiso 0.0042(5) 0.5788(6) 0.1399(5) 1.000 0.0503(10) . . . .
O4 O Uiso 0.1361(5) 0.6426(5) 0.1706(6) 1.000 0.0503(10) . . . .
O5 O Uiso -0.0464(5) 0.4235(5) 0.1474(6) 1.000 0.0503(10) . . . .
O6 O Uiso -0.1506(4) 0.4761(5) 0.2396(6) 1.000 0.0503(10) . . . .
O7 O Uiso 0.0548(5) 0.4770(5) 0.2569(7) 1.000 0.0503(10) . . . .
O8 O Uiso -0.0194(5) 0.5958(5) 0.3200(5) 1.000 0.0503(10) . . . .
C1 C Uiso 0.2092(12) 0.3656(14) 0.0484(13) 1.000 0.0503(10) . . . .
C2 C Uiso 0.1339(9) 0.3690(9) 0.1149(10) 1.000 0.0503(10) . . . .
C3 C Uiso 0.0617(8) 0.6457(9) 0.1445(10) 1.000 0.0503(10) . . . .
C4 C Uiso 0.0201(12) 0.7366(12) 0.1149(14) 1.000 0.0503(10) . . . .
C5 C Uiso -0.1219(9) 0.4252(9) 0.1827(8) 1.000 0.0503(10) . . . .
C6 C Uiso -0.1795(12) 0.3463(13) 0.1444(13) 1.000 0.0503(10) . . . .
C7 C Uiso 0.0335(7) 0.5345(10) 0.3197(11) 1.000 0.0503(10) . . . .
C8 C Uiso 0.0963(13) 0.5222(13) 0.3978(11) 1.000 0.0503(10) . . . .
O9 O Uiso 0.1892(5) 0.1124(6) 0.1188(6) 1.000 0.0503(10) . . . .
O10 O Uiso 0.1877(5) 0.1615(6) 0.2559(6) 1.000 0.0503(10) . . . .
B1 B Uiso 0.0268(12) 0.4839(13) 0.1680(15) 1.000 0.0503(10) . . . .
N1 N Uiso 0.1884(7) 0.1369(8) 0.1896(6) 1.000 0.0503(10) . . . .

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C1 1.35(2) . . yes
F1A C1 1.35(6) . . yes
F2 C1 1.32(2) . . yes
F2A C1 1.36(7) . . yes
F3 C1 1.35(2) . . yes
F3A C1 1.36(7) . . yes
F4 C4 1.32(2) . . yes
F4A C4 1.35(7) . . yes
F5 C4 1.32(2) . . yes
F5A C4 1.36(7) . . yes
F6 C4 1.33(2) . . yes
F6A C4 1.35(7) . . yes
F7 C6 1.35(2) . . yes
F7A C6 1.37(9) . . yes
F8 C6 1.35(2) . . yes
F8A C6 1.37(8) . . yes
F9 C6 1.35(2) . . yes
F9A C6 1.36(8) . . yes
F10 C8 1.35(2) . . yes
F10A C8 1.36(10) . . yes
F11 C8 1.34(2) . . yes
F11A C8 1.36(9) . . yes
F12 C8 1.34(2) . . yes
F12A C8 1.37(9) . . yes
O1 C2 1.177(16) . . yes
O2 B1 1.46(2) . . yes
O2 C2 1.319(16) . . yes
O3 C3 1.308(15) . . yes
O3 B1 1.48(2) . . yes
O4 C3 1.208(15) . . yes
O5 C5 1.277(16) . . yes
O5 B1 1.45(2) . . yes
O6 C5 1.229(15) . . yes
O7 B1 1.45(3) . . yes
O7 C7 1.320(18) . . yes
O8 C7 1.199(15) . . yes
C1 C2 1.55(2) . . no
C3 C4 1.53(2) . . no
C5 C6 1.56(2) . . no
C7 C8 1.55(2) . . no
O9 N1 1.152(13) . . yes
O10 N1 1.087(13) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 B1 125.3(12) . . . yes
C3 O3 B1 120.8(11) . . . yes
C5 O5 B1 126.1(12) . . . yes
C7 O7 B1 125.8(11) . . . yes
F1 C1 F2 108.9(16) . . . yes
F1 C1 F3 108.1(16) . . . yes
F1 C1 C2 110.0(14) . . . yes
F2 C1 F3 108.0(15) . . . yes
F2 C1 C2 111.1(15) . . . yes
F3 C1 C2 110.7(15) . . . yes
F1A C1 F2A 108(5) . . . yes
F1A C1 F3A 107(5) . . . yes
F1A C1 C2 111(3) . . . yes
F2A C1 F3A 109(4) . . . yes
F2A C1 C2 112(3) . . . yes
F3A C1 C2 110(3) . . . yes
O1 C2 O2 129.7(13) . . . yes
O1 C2 C1 121.7(13) . . . yes
O2 C2 C1 108.5(12) . . . yes
O3 C3 O4 128.6(12) . . . yes
O3 C3 C4 109.8(11) . . . yes
O4 C3 C4 121.6(12) . . . yes
F4 C4 F5 108.7(16) . . . yes
F4 C4 F6 108.7(15) . . . yes
F4 C4 C3 110.9(15) . . . yes
F5 C4 F6 107.7(16) . . . yes
F5 C4 C3 108.8(15) . . . yes
F6 C4 C3 112.0(15) . . . yes
F4A C4 F5A 107(4) . . . yes
F4A C4 F6A 108(4) . . . yes
F4A C4 C3 112(2) . . . yes
F5A C4 F6A 108(4) . . . yes
F5A C4 C3 110(3) . . . yes
F6A C4 C3 112(3) . . . yes
O5 C5 O6 129.9(12) . . . yes
O5 C5 C6 109.5(12) . . . yes
O6 C5 C6 120.6(12) . . . yes
F7 C6 F8 109.4(15) . . . yes
F7 C6 F9 108.8(15) . . . yes
F7 C6 C5 110.3(14) . . . yes
F8 C6 F9 108.4(15) . . . yes
F8 C6 C5 108.1(14) . . . yes
F9 C6 C5 111.8(14) . . . yes
F7A C6 F8A 107(5) . . . yes
F7A C6 F9A 109(5) . . . yes
F7A C6 C5 111(4) . . . yes
F8A C6 F9A 107(5) . . . yes
F8A C6 C5 110(3) . . . yes
F9A C6 C5 112(3) . . . yes
O7 C7 O8 129.4(14) . . . yes
O7 C7 C8 110.4(11) . . . yes
O8 C7 C8 119.9(14) . . . yes
F10 C8 F11 109.4(14) . . . yes
F10 C8 F12 108.1(15) . . . yes
F10 C8 C7 111.2(15) . . . yes
F11 C8 F12 108.4(15) . . . yes
F11 C8 C7 111.5(14) . . . yes
F12 C8 C7 108.1(13) . . . yes
F10A C8 F11A 108(6) . . . yes
F10A C8 F12A 108(6) . . . yes
F10A C8 C7 112(4) . . . yes
F11A C8 F12A 108(6) . . . yes
F11A C8 C7 113(4) . . . yes
F12A C8 C7 108(4) . . . yes
O2 B1 O3 107.2(14) . . . yes
O2 B1 O5 106.5(14) . . . yes
O2 B1 O7 106.8(13) . . . yes
O3 B1 O5 108.2(13) . . . yes
O3 B1 O7 114.4(14) . . . yes
O5 B1 O7 113.3(15) . . . yes
O9 N1 O10 178.8(14) . . . yes

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
B1 O2 C2 O1 -2(2) . . . . no
B1 O2 C2 C1 179.1(14) . . . . no
C2 O2 B1 O3 -173.4(11) . . . . no
C2 O2 B1 O5 -57.8(19) . . . . no
C2 O2 B1 O7 63.6(17) . . . . no
B1 O3 C3 O4 -1(2) . . . . no
B1 O3 C3 C4 -177.8(15) . . . . no
C3 O3 B1 O2 -59.9(18) . . . . no
C3 O3 B1 O5 -174.4(12) . . . . no
C3 O3 B1 O7 58.3(18) . . . . no
B1 O5 C5 O6 1(2) . . . . no
B1 O5 C5 C6 -177.7(14) . . . . no
C5 O5 B1 O2 177.0(11) . . . . no
C5 O5 B1 O3 -68.1(19) . . . . no
C5 O5 B1 O7 59.9(18) . . . . no
B1 O7 C7 O8 10(2) . . . . no
B1 O7 C7 C8 -163.3(13) . . . . no
C7 O7 B1 O2 143.9(11) . . . . no
C7 O7 B1 O3 26(2) . . . . no
C7 O7 B1 O5 -99.1(15) . . . . no
F1 C1 C2 O1 119.7(17) . . . . no
F1 C1 C2 O2 -61.4(18) . . . . no
F2 C1 C2 O1 -1(2) . . . . no
F2 C1 C2 O2 177.9(13) . . . . no
F3 C1 C2 O1 -120.9(17) . . . . no
F3 C1 C2 O2 58.0(18) . . . . no
O3 C3 C4 F4 166.6(15) . . . . no
O3 C3 C4 F5 -73.9(17) . . . . no
O3 C3 C4 F6 45(2) . . . . no
O4 C3 C4 F4 -11(2) . . . . no
O4 C3 C4 F5 108.7(17) . . . . no
O4 C3 C4 F6 -132.4(16) . . . . no
O5 C5 C6 F7 173.6(13) . . . . no
O5 C5 C6 F8 -66.9(16) . . . . no
O5 C5 C6 F9 52.4(18) . . . . no
O6 C5 C6 F7 -5(2) . . . . no
O6 C5 C6 F8 114.7(15) . . . . no
O6 C5 C6 F9 -126.1(15) . . . . no
O7 C7 C8 F10 -178.7(12) . . . . no
O7 C7 C8 F11 -56.4(17) . . . . no
O7 C7 C8 F12 62.7(16) . . . . no
O8 C7 C8 F10 8(2) . . . . no
O8 C7 C8 F11 130.0(15) . . . . no
O8 C7 C8 F12 -111.0(16) . . . . no



_pd_block_diffractogram_id       
;
2020-01-27T17:01|nttfab|A.Dmitrienko|ineos.D8.Vario
;


loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_calc_intensity_total
9 30857 31106.4047
9.0144083 30878 31057.1969
9.0288166 30767 31008.6037
9.0432249 30635 30960.6152
9.0576332 30496 30913.2212
9.0720415 30633 30866.412
9.0864498 30760 30820.1777
9.1008581 30682 30774.5087
9.1152664 30606 30729.3955
9.1296747 30491 30684.8287
9.144083 30349 30640.7991
9.1584913 30341 30597.2974
9.1728996 30327 30554.3146
9.1873079 30389 30511.8418
9.2017162 30231 30469.8702
9.2161245 30215 30428.391
9.2305328 30013 30387.3957
9.2449411 29911 30346.8758
9.2593494 29844 30306.8228
9.2737577 30137 30267.2287
9.288166 30131 30228.0851
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85.0181908 6463 6462.75687
85.0325991 6273 6469.71146
85.0470074 6363 6478.69719
85.0614157 6424 6492.06666
85.075824 6412 6511.69169
85.0902323 6506 6538.69352
85.1046406 6661 6573.06443
85.1190489 6789 6613.43471
85.1334572 6704 6656.98437
85.1478655 6823 6699.55462
85.1622738 6925 6736.24462
85.1766821 6963 6762.38744
85.1910904 7044 6774.98743
85.2054987 7015 6774.01948
85.219907 6951 6761.70352
85.2343153 6888 6741.33672
85.2487236 6720 6715.87031
85.2631319 6682 6687.17053
85.2775402 6764 6655.89937
85.2919485 6627 6622.38969
85.3063568 6695 6587.34612
85.3207651 6743 6552.20268
85.3351734 6618 6518.58584
85.3495817 6394 6488.05065
85.36399 6497 6461.67371
85.3783983 6343 6439.97524
85.3928066 6351 6423.57759
85.4072149 6402 6412.56153
85.4216232 6433 6406.92915
85.4360315 6450 6406.48965
85.4504398 6344 6410.88882
85.4648481 6426 6419.47746
85.4792564 6367 6431.38234
85.4936647 6621 6445.35436
85.508073 6320 6459.90956
85.5224813 6623 6473.26933
85.5368896 6396 6483.54016
85.5512979 6510 6489.00518
85.5657062 6402 6488.54787
85.5801145 6292 6481.86152
85.5945228 6260 6469.62669
85.6089311 6368 6453.14935
85.6233394 6289 6434.01378
85.6377477 6392 6413.82607
85.652156 6238 6393.9656
85.6665643 6226 6375.47467
85.6809726 6393 6359.1688
85.6953809 6463 6345.6913
85.7097892 6368 6335.40986
85.7241975 6237 6328.78886
85.7386058 6259 6326.34589
85.7530141 6222 6328.69425
85.7674224 6200 6336.4639
85.7818307 6365 6350.69443
85.796239 6502 6372.42612
85.8106473 6335 6402.54928
85.8250556 6544 6441.77357
85.8394639 6591 6490.07432
85.8538722 6623 6546.31023
85.8682805 6738 6608.19561
85.8826888 6723 6672.12045
85.8970971 6786 6733.41494
85.9115054 6815 6786.71399
85.9259137 6963 6826.60026
85.940322 6888 6849.50127
85.9547303 6873 6854.72716
85.9691386 7049 6844.80698
85.9835469 6729 6824.37481
85.9979552 6840 6798.39795
86.0123635 6768 6770.94975
86.0267718 6926 6744.75016
86.0411801 6896 6720.93547
86.0555884 6668 6699.25791
86.0699967 6797 6678.25516
86.084405 6812 6655.79041
86.0988133 6807 6629.59188
86.1132216 6770 6598.14748
86.1276299 6655 6561.2214
86.1420382 6573 6520.14594
86.1564465 6668 6477.45717
86.1708548 6420 6435.74374
86.1852631 6496 6397.16113
86.1996714 6469 6363.10291
86.2140797 6401 6334.6097
86.228488 6463 6311.98178
86.2428963 6400 6294.88532
86.2573046 6499 6283.06386
86.2717129 6385 6276.08909
86.2861212 6554 6273.81
86.3005295 6344 6276.23444
86.3149378 6435 6283.57167
86.3293461 6382 6296.141
86.3437544 6422 6313.77654
86.3581627 6466 6335.66266
86.372571 6482 6360.31051
86.3869793 6453 6385.38883
86.4013876 6564 6407.86962
86.4157959 6760 6424.41283
86.4302042 6583 6432.12845
86.4446125 6594 6429.29122
86.4590208 6738 6415.98844
86.4734291 6513 6394.07936
86.4878374 6641 6366.62184
86.5022457 6481 6337.04419
86.516654 6422 6308.46297
86.5310623 6254 6283.19577
86.5454706 6342 6262.75315
86.5598789 6343 6247.76762
86.5742872 6259 6238.22473
86.5886955 6517 6233.69013
86.6031038 6426 6233.58056
86.6175121 6310 6237.38993
86.6319204 6332 6244.80094
86.6463287 6412 6255.71992
86.660737 6403 6269.57942
86.6751453 6392 6285.99348
86.6895536 6372 6304.14017
86.7039619 6248 6322.85315
86.7183702 6336 6340.73791
86.7327785 6358 6356.44443
86.7471868 6455 6369.02456
86.7615951 6401 6378.13855
86.7760034 6511 6383.9673
86.7904117 6488 6387.1013
86.80482 6406 6388.50076
86.8192283 6415 6389.54965
86.8336366 6446 6391.59253
86.8480449 6576 6395.64674
86.8624532 6414 6402.05244
86.8768615 6352 6410.31658
86.8912698 6386 6419.25872
86.9056781 6402 6427.26117
86.9200864 6582 6432.74806
86.9344947 6343 6434.38556
86.948903 6348 6431.2599
86.9633113 6528 6422.97405
86.9777196 6470 6409.94326
86.9921279 6507 6393.95644
87.0065362 6281 6376.79643
87.0209445 6330 6360.78039
87.0353528 6401 6348.12986
87.0497611 6331 6340.80215
87.0641694 6239 6340.20568
87.0785777 6261 6346.99715
87.092986 6475 6360.90031
87.1073943 6379 6380.65188
87.1218026 6439 6403.91972
87.1362109 6743 6427.65479
87.1506192 6567 6448.49282
87.1650275 6529 6463.04994
87.1794358 6523 6468.97947
87.1938441 6498 6465.35091
87.2082524 6459 6452.79836
87.2226607 6457 6433.22165
87.237069 6448 6409.34818
87.2514773 6377 6384.00592
87.2658856 6448 6359.88029
87.2802939 6315 6338.9246
87.2947022 6406 6322.17501
87.3091105 6425 6309.82143
87.3235188 6382 6301.42268
87.3379271 6430 6296.1315
87.3523354 6427 6292.94235
87.3667437 6343 6290.94752
87.381152 6410 6289.59246
87.3955603 6364 6288.58137
87.4099686 6300 6287.78642
87.4243769 6478 6287.15773
87.4387852 6250 6286.65446
87.4531935 6281 6286.21521
87.4676018 6390 6285.91925
87.4820101 6274 6286.10963
87.4964184 6387 6287.25625
87.5108267 6198 6289.98971
87.525235 6442 6295.08163
87.5396433 6319 6303.05706
87.5540516 6258 6314.5329
87.5684599 6345 6330.00866
87.5828682 6217 6349.86568
87.5972765 6311 6374.31273
87.6116848 6411 6403.3178
87.6260931 6624 6436.41894
87.6405014 6474 6472.63228
87.6549097 6600 6510.3148
87.669318 6564 6547.19353
87.6837263 6492 6580.44307
87.6981346 6452 6607.22456
87.7125429 6512 6624.91521
87.7269512 6462 6632.52365
87.7413595 6386 6630.58107
87.7557678 6479 6620.63652
87.7701761 6377 6604.98278
87.7845844 6431 6585.90693
87.7989927 6533 6565.53647
87.813401 6363 6545.31569
87.8278093 6444 6526.2524
87.8422176 6500 6508.77741
87.8566259 6312 6493.10385
87.8710342 6325 6479.24254
87.8854425 6383 6467.06829
87.8998508 6257 6456.49807
87.9142591 6330 6447.47965
87.9286674 6428 6440.02338
87.9430757 6401 6434.23607
87.957484 6346 6430.18422
87.9718923 6319 6427.97273
87.9863006 6396 6428.13384
88.0007089 6335 6431.16084
88.0151172 6308 6437.63049
88.0295255 6370 6447.9911
88.0439338 6489 6462.64845
88.0583421 6395 6481.79676
88.0727504 6486 6505.55159
88.0871587 6444 6533.94459
88.101567 6351 6566.75469
88.1159753 6490 6603.44237
88.1303836 6549 6643.147
88.1447919 6540 6684.26784
88.1592002 6568 6724.56562
88.1736085 6819 6761.20748
88.1880168 6720 6791.09712
88.2024251 6735 6811.34479
88.2168334 6838 6819.82249
88.2312417 6919 6816.00092
88.24565 7104 6801.03536
88.2600583 6900 6777.56832
88.2744666 7143 6748.34919
88.2888749 6858 6715.97881
88.3032832 6941 6682.50298
88.3176915 6987 6649.5767
88.3320998 6893 6618.5872
88.3465081 6898 6590.57863
88.3609164 6702 6566.07632
88.3753247 6866 6545.11589
88.389733 6763 6527.26344
88.4041413 6639 6511.71618
88.4185496 6506 6497.91796
88.4329579 6509 6485.49315
88.4473662 6399 6474.0378
88.4617745 6324 6463.49287
88.4761828 6320 6453.85646
88.4905911 6373 6445.12986
88.5049994 6388 6437.27611
88.5194077 6310 6430.22389
88.533816 6333 6423.93237
88.5482243 6346 6418.21432
88.5626326 6419 6412.99148
88.5770409 6372 6408.28771
88.5914492 6369 6404.21286
88.6058575 6394 6401.06585
88.6202658 6247 6399.54096
88.6346741 6336 6400.21091
88.6490824 6280 6403.62249
88.6634907 6368 6410.83774
88.677899 6368 6422.64093
88.6923073 6532 6439.3728
88.7067156 6331 6460.88414
88.7211239 6489 6486.53675
88.7355322 6457 6515.16862
88.7499405 6748 6544.76194
88.7643488 6769 6573.15661
88.7787571 6857 6598.13871
88.7931654 6766 6617.86465
88.8075737 6550 6631.75772
88.821982 6870 6639.75953
88.8363903 6544 6642.57024
88.8507986 6564 6641.23377
88.8652069 6531 6636.90093
88.8796152 6581 6630.84374
88.8940235 6603 6624.62587
88.9084318 6441 6620.10277
88.9228401 6512 6619.14777
88.9372484 6619 6623.08706
88.9516567 6515 6632.41829
88.966065 6479 6646.43855
88.9804733 6474 6663.31183
88.9948816 6410 6680.24856
89.0092899 6508 6693.83824
89.0236982 6788 6700.74816
89.0381065 6516 6698.6336
89.0525148 6728 6686.98587
89.0669231 6685 6667.16511
89.0813314 6534 6641.82465
89.0957397 6724 6614.01229
89.110148 6498 6586.3983
89.1245563 6573 6560.95334
89.1389646 6520 6538.84319
89.1533729 6546 6520.42987
89.1677812 6631 6505.41025
89.1821895 6486 6493.24647
89.1965978 6627 6483.36676
89.2110061 6462 6475.32417
89.2254144 6396 6468.90591
89.2398227 6380 6463.87454
89.254231 6579 6459.81041
89.2686393 6432 6456.31704
89.2830476 6348 6452.7796
89.2974559 6414 6448.59274
89.3118642 6449 6443.61704
89.3262725 6334 6437.78306
89.3406808 6484 6431.26243
89.3550891 6418 6424.38737
89.3694974 6401 6417.49037
89.3839057 6453 6410.84487
89.398314 6379 6404.85629
89.4127223 6353 6399.72334
89.4271306 6390 6395.71263
89.4415389 6460 6393.17321
89.4559472 6350 6392.52677
89.4703555 6407 6394.27977
89.4847638 6303 6399.02449
89.4991721 6225 6407.41541
89.5135804 6282 6420.14028
89.5279887 6260 6437.85362
89.542397 6364 6461.15076
89.5568053 6258 6490.50884
89.5712136 6444 6526.2062
89.5856219 6279 6568.22773
89.6000302 6409 6616.1877
89.6144385 6493 6669.14989
89.6288468 6571 6725.75532
89.6432551 6602 6784.27452
89.6576634 6713 6842.65336
89.6720717 6706 6898.25981
89.68648 6726 6947.67075
89.7008883 6792 6986.67366
89.7152966 6909 7011.04351
89.7297049 7041 7017.84363
89.7441132 6973 7006.68892
89.7585215 7060 6979.90852
89.7729298 7060 6941.3889
89.7873381 6991 6895.00082
89.8017464 6957 6843.99927
89.8161547 6987 6790.74078
89.830563 6954 6736.94047
89.8449713 6858 6684.06528
89.8593796 7009 6633.64344
89.8737879 6817 6587.19754
89.8881962 6866 6546.41344
89.9026045 6757 6512.33119
89.9170128 6586 6485.80502
89.9314211 6684 6467.01759
89.9458294 6661 6455.41104
89.9602377 6584 6449.68279
89.974646 6641 6447.85551
89.9890543 6684 6447.47759
90.0034626 6588 6445.69675
####################################################################### 
# 
# 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_ntbn
_database_code_depnum_ccdc_archive 'CCDC 1985253'
loop_
_audit_author_name
_audit_author_address
'Artem Dmitrienko'
;MSU
Russia
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

_chemical_name_systematic        
;
nitronium tetranitratoborate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'B N4 O12 1-, N O2 1+'
_chemical_formula_structural     'B (N O3)4, N O2'
_chemical_formula_sum            'B N5 O14'
_chemical_formula_iupac          ?
_chemical_formula_weight         304.86
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0092 0.0039 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
N N 0.0311 0.0180 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0495 0.0323 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'


# 6. CRYSTAL DATA (replace F000 and xyz with PLATON data, fill exp. details)


_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_symmetry_Int_Tables_number      82

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 1/2+x,1/2+y,1/2+z
6 1/2+y,1/2-x,1/2-z
7 1/2-x,1/2-y,1/2+z
8 1/2-y,1/2+x,1/2-z

_cell_length_a                   9.10760(9)
_cell_length_b                   9.10760(9)
_cell_length_c                   5.86902(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     486.826(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
;


_exptl_crystal_colour            colorless

_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             304

_exptl_crystal_density_meas_temp ?

_diffrn_radiation_wavelength     1.540596

_exptl_absorpt_coefficient_mu    2.124

_exptl_crystal_description       powder

_pd_spec_mounting                
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission # options are reflection
# or transmission

_pd_spec_shape                   flat_sheet # options are cylinder
# flat_sheet OR irregular

_pd_char_particle_morphology     round
_pd_char_colour                  white # use ICDD colour descriptions




_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?


_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
;
#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_number_of_points        5553
_pd_meas_2theta_range_min        10.000000
_pd_meas_2theta_range_max        89.994882
_pd_meas_2theta_range_inc        0.014408
#===============================================================================

# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_background_function  
;
15th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;
md correction along 1 1 0
march coef 0.916
;

_pd_proc_ls_prof_R_factor        0.04767
_pd_proc_ls_prof_wR_factor       0.06666
_pd_proc_ls_prof_wR_expected     0.02217
_refine_ls_goodness_of_fit_all   3.007
_refine_ls_R_I_factor            0.0158

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        10.000000
_pd_proc_2theta_range_max        89.994882
_pd_proc_2theta_range_inc        0.014408
_pd_proc_wavelength              1.540596


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O Uiso 0.4678(3) 0.2216(2) -0.0569(5) 1.000 0.0353(5) . . . .
O2 O Uiso 0.2295(3) 0.1811(3) -0.0730(4) 1.000 0.0353(5) . . . .
O3 O Uiso 0.3668(2) 0.0267(4) 0.1182(4) 1.000 0.0353(5) . . . .
N1 N Uiso 0.3515(4) 0.1561(4) -0.0089(6) 1.000 0.0353(5) . . . .
O4 O Uiso 0.00000 0.00000 0.1826(9) 1.000 0.0709(15) . . . .
B1 B Uiso 0.50000 0.00000 0.25000 1.000 0.0353(5) . . . .
N2 N Uiso 0.00000 0.00000 0.00000 1.000 0.0709(15) . . . .

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.248(4) . . yes
O2 N1 1.195(5) . . yes
O3 N1 1.402(5) . . yes
O3 B1 1.459(2) . . yes
O4 N2 1.072(5) . . yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 O3 B1 120.3(2) . . . yes
O1 N1 O2 128.8(3) . . . yes
O1 N1 O3 116.0(3) . . . yes
O2 N1 O3 114.9(3) . . . yes
O3 B1 O3 115.97(12) . . 3_655 yes
O3 B1 O3 106.32(19) . . 6_555 yes
O3 B1 O3 106.32(19) . . 8_545 yes
O3 B1 O3 106.32(19) 3_655 . 6_555 yes
O3 B1 O3 106.32(19) 3_655 . 8_545 yes
O3 B1 O3 115.97(12) 6_555 . 8_545 yes
O4 N2 O4 180.00 . . 2_555 yes

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
B1 O3 N1 O1 20.4(4) . . . . no
B1 O3 N1 O2 -165.9(3) . . . . no
N1 O3 B1 O3 -68.8(3) . . . 3_655 no
N1 O3 B1 O3 49.1(3) . . . 6_555 no
N1 O3 B1 O3 173.3(2) . . . 8_545 no





_pd_block_diffractogram_id       
;
2020-01-27T17:01|nttfab|A.Dmitrienko|ineos.D8.Vario
;


loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_calc_intensity_total
10.00000 3134 3376.88655
10.01441 3125 3363.41323
10.02882 3072 3350.17452
10.04322 3104 3337.16730
10.05763 3039 3324.38849
10.07204 3170 3311.83502
10.08645 3215 3299.50387
10.10086 3061 3287.39204
10.11527 3053 3275.49656
10.12967 3065 3263.81448
10.14408 3154 3252.34290
10.15849 3211 3241.07893
10.17290 3182 3230.01972
10.18731 3076 3219.16244
10.20172 3099 3208.50430
10.21612 3136 3198.04253
10.23053 3065 3187.77437
10.24494 3146 3177.69713
10.25935 3103 3167.80810
10.27376 3107 3158.10464
10.28817 3086 3148.58410
10.30257 3138 3139.24388
10.31698 3058 3130.08140
10.33139 3018 3121.09411
10.34580 3117 3112.27947
10.36021 3105 3103.63498
10.37462 3103 3095.15818
10.38902 3127 3086.84660
10.40343 3026 3078.69782
10.41784 2992 3070.70945
10.43225 3168 3062.87909
10.44666 2985 3055.20441
10.46107 3153 3047.68308
10.47547 3055 3040.31278
10.48988 3116 3033.09126
10.50429 3090 3026.01624
10.51870 3042 3019.08550
10.53311 3123 3012.29683
10.54752 3126 3005.64805
10.56192 3173 2999.13700
10.57633 3105 2992.76154
10.59074 3096 2986.51955
10.60515 2957 2980.40894
10.61956 2988 2974.42765
10.63397 3048 2968.57362
10.64837 3092 2962.84483
10.66278 2942 2957.23927
10.67719 2989 2951.75496
10.69160 3143 2946.38995
10.70601 3021 2941.14229
10.72041 3239 2936.01007
10.73482 2975 2930.99139
10.74923 2919 2926.08437
10.76364 3017 2921.28716
10.77805 2988 2916.59792
10.79246 3017 2912.01484
10.80686 3051 2907.53612
10.82127 2953 2903.16000
10.83568 2978 2898.88471
10.85009 2940 2894.70853
10.86450 2984 2890.62973
10.87891 2944 2886.64663
10.89331 2932 2882.75754
10.90772 3036 2878.96081
10.92213 3067 2875.25480
10.93654 2855 2871.63790
10.95095 2923 2868.10849
10.96536 2911 2864.66501
10.97976 2989 2861.30587
10.99417 2936 2858.02955
11.00858 2939 2854.83451
11.02299 3023 2851.71923
11.03740 2959 2848.68224
11.05181 3078 2845.72205
11.06621 2910 2842.83720
11.08062 2997 2840.02627
11.09503 2829 2837.28781
11.10944 3024 2834.62043
11.12385 2952 2832.02274
11.13826 2913 2829.49336
11.15266 2940 2827.03095
11.16707 2941 2824.63415
11.18148 2963 2822.30165
11.19589 2921 2820.03214
11.21030 2906 2817.82432
11.22471 2949 2815.67693
11.23911 2932 2813.58870
11.25352 2902 2811.55839
11.26793 2875 2809.58477
11.28234 2909 2807.66662
11.29675 2815 2805.80276
11.31116 2921 2803.99198
11.32556 2884 2802.23314
11.33997 2950 2800.52507
11.35438 2879 2798.86663
11.36879 2854 2797.25670
11.38320 2878 2795.69417
11.39761 2860 2794.17795
11.41201 2838 2792.70695
11.42642 2865 2791.28010
11.44083 2854 2789.89636
11.45524 2796 2788.55468
11.46965 2862 2787.25403
11.48405 2750 2785.99341
11.49846 2844 2784.77181
11.51287 2845 2783.58824
11.52728 2795 2782.44175
11.54169 2843 2781.33135
11.55610 2763 2780.25612
11.57050 2843 2779.21510
11.58491 2815 2778.20739
11.59932 2905 2777.23207
11.61373 2902 2776.28825
11.62814 2838 2775.37504
11.64255 2830 2774.49157
11.65695 2835 2773.63699
11.67136 2855 2772.81043
11.68577 2792 2772.01108
11.70018 2794 2771.23809
11.71459 2782 2770.49067
11.72900 2781 2769.76801
11.74340 2861 2769.06932
11.75781 2766 2768.39382
11.77222 2788 2767.74075
11.78663 2850 2767.10934
11.80104 2865 2766.49887
11.81545 2710 2765.90858
11.82985 2740 2765.33777
11.84426 2839 2764.78571
11.85867 2789 2764.25171
11.87308 2827 2763.73507
11.88749 2749 2763.23512
11.90190 2909 2762.75118
11.91630 2802 2762.28259
11.93071 2829 2761.82871
11.94512 2876 2761.38889
11.95953 2794 2760.96251
11.97394 2744 2760.54894
11.98835 2732 2760.14757
12.00275 2815 2759.75781
12.01716 2787 2759.37906
12.03157 2698 2759.01074
12.04598 2808 2758.65228
12.06039 2839 2758.30311
12.07480 2794 2757.96268
12.08920 2887 2757.63045
12.10361 2791 2757.30587
12.11802 2697 2756.98843
12.13243 2840 2756.67761
12.14684 2877 2756.37289
12.16125 2826 2756.07377
12.17565 2770 2755.77976
12.19006 2840 2755.49039
12.20447 2753 2755.20516
12.21888 2786 2754.92363
12.23329 2774 2754.64532
12.24769 2769 2754.36978
12.26210 2697 2754.09658
12.27651 2791 2753.82527
12.29092 2627 2753.55544
12.30533 2756 2753.28666
12.31974 2768 2753.01852
12.33414 2816 2752.75062
12.34855 2737 2752.48255
12.36296 2786 2752.21394
12.37737 2697 2751.94440
12.39178 2786 2751.67355
12.40619 2676 2751.40104
12.42059 2619 2751.12649
12.43500 2733 2750.84956
12.44941 2698 2750.56990
12.46382 2670 2750.28718
12.47823 2764 2750.00105
12.49264 2668 2749.71120
12.50704 2701 2749.41731
12.52145 2759 2749.11906
12.53586 2704 2748.81616
12.55027 2672 2748.50829
12.56468 2589 2748.19518
12.57909 2648 2747.87652
12.59349 2661 2747.55205
12.60790 2715 2747.22149
12.62231 2624 2746.88466
12.63672 2642 2746.54320
12.65113 2636 2746.19948
12.66554 2775 2745.85233
12.67994 2663 2745.49825
12.69435 2698 2745.13340
12.70876 2715 2744.75701
12.72317 2625 2744.37440
12.73758 2673 2743.99030
12.75199 2697 2743.60633
12.76639 2612 2743.22327
12.78080 2633 2742.84220
12.79521 2647 2742.46724
12.80962 2646 2742.09933
12.82403 2725 2741.72816
12.83844 2641 2741.34288
12.85284 2721 2740.94777
12.86725 2647 2740.56303
12.88166 2724 2740.20170
12.89607 2644 2739.86999
12.91048 2691 2739.57681
12.92488 2708 2739.32739
12.93929 2767 2739.09278
12.95370 2701 2738.85944
12.96811 2600 2738.68364
12.98252 2614 2738.61745
12.99693 2663 2738.67562
13.01133 2610 2738.85788
13.02574 2605 2739.23332
13.04015 2630 2740.24210
13.05456 2563 2741.99264
13.06897 2646 2742.66121
13.08338 2611 2742.61964
13.09778 2659 2742.56415
13.11219 2633 2742.55028
13.12660 2709 2742.58525
13.14101 2625 2742.67781
13.15542 2603 2742.83863
13.16983 2582 2743.08105
13.18423 2683 2743.42205
13.19864 2599 2743.88388
13.21305 2617 2744.49689
13.22746 2609 2745.30754
13.24187 2751 2746.42780
13.25628 2599 2748.36439
13.27068 2697 2753.44368
13.28509 2736 2768.94946
13.29950 2723 2807.98281
13.31391 2709 2878.76644
13.32832 2783 2965.71170
13.34273 2780 3029.31648
13.35713 2830 3038.52565
13.37154 2924 3007.11799
13.38595 2830 2995.22196
13.40036 2980 3066.67118
13.41477 3009 3243.23489
13.42918 3115 3506.16266
13.44358 3355 3830.90706
13.45799 3448 4199.76278
13.47240 3591 4572.83452
13.48681 3856 4868.72793
13.50122 4228 5028.64190
13.51563 4519 5123.67253
13.53003 4993 5352.52258
13.54444 5524 5894.27172
13.55885 6079 6785.06251
13.57326 7062 7931.99153
13.58767 7867 9163.19980
13.60207 9044 10286.65222
13.61648 10612 11293.19829
13.63089 12309 12549.41722
13.64530 14613 14571.39614
13.65971 17633 17623.08610
13.67412 21915 21919.56281
13.68852 27979 28222.29101
13.70293 37404 36925.94356
13.71734 45922 44785.54285
13.73175 46242 44721.82983
13.74616 36669 33964.38404
13.76057 22296 19424.79442
13.77497 10714 9183.42118
13.78938 4925 4689.76422
13.80379 3435 3349.82452
13.81820 3034 3025.97353
13.83261 2847 2925.24728
13.84702 2769 2870.93974
13.86142 2771 2833.16724
13.87583 2702 2805.01908
13.89024 2699 2783.30718
13.90465 2645 2766.09663
13.91906 2607 2752.13184
13.93347 2596 2740.56754
13.94787 2717 2730.81732
13.96228 2738 2722.46370
13.97669 2669 2715.20273
13.99110 2619 2708.80865
14.00551 2595 2703.10911
14.01992 2692 2697.97095
14.03432 2527 2693.29365
14.04873 2651 2689.00047
14.06314 2636 2685.03103
14.07755 2632 2681.33422
14.09196 2651 2677.86267
14.10637 2723 2674.57763
14.12077 2650 2671.44970
14.13518 2766 2668.45513
14.14959 2606 2665.57382
14.16400 2697 2662.78591
14.17841 2632 2660.07746
14.19282 2697 2657.44747
14.20722 2734 2654.89632
14.22163 2659 2652.41048
14.23604 2638 2649.96273
14.25045 2718 2647.53543
14.26486 2815 2645.11938
14.27927 2682 2642.70395
14.29367 2764 2640.28332
14.30808 2671 2637.88534
14.32249 2722 2635.52115
14.33690 2725 2633.13426
14.35131 2690 2630.67723
14.36571 2796 2628.14283
14.38012 2631 2625.53949
14.39453 2804 2622.80918
14.40894 2753 2619.54374
14.42335 2677 2615.68858
14.43776 2691 2613.15662
14.45216 2788 2611.17698
14.46657 2767 2609.34708
14.48098 2722 2607.50794
14.49539 2759 2605.65965
14.50980 2740 2603.80231
14.52421 2698 2601.93605
14.53861 2735 2600.06096
14.55302 2789 2598.17716
14.56743 2722 2596.28474
14.58184 2706 2594.38383
14.59625 2747 2592.47452
14.61066 2606 2590.55693
14.62506 2608 2588.63117
14.63947 2734 2586.69735
14.65388 2677 2584.75559
14.66829 2676 2582.80598
14.68270 2558 2580.84865
14.69711 2575 2578.88370
14.71151 2729 2576.91126
14.72592 2672 2574.93143
14.74033 2618 2572.94432
14.75474 2648 2570.95005
14.76915 2602 2568.94874
14.78356 2634 2566.94050
14.79796 2559 2564.92543
14.81237 2559 2562.90367
14.82678 2561 2560.87532
14.84119 2523 2558.84050
14.85560 2566 2556.79932
14.87001 2532 2554.75189
14.88441 2583 2552.69835
14.89882 2557 2550.63879
14.91323 2592 2548.57334
14.92764 2549 2546.50212
14.94205 2553 2544.42523
14.95646 2503 2542.34280
14.97086 2591 2540.25494
14.98527 2531 2538.16177
14.99968 2558 2536.06340
15.01409 2517 2533.95996
15.02850 2505 2531.85155
15.04291 2607 2529.73830
15.05731 2512 2527.62032
15.07172 2514 2525.49773
15.08613 2558 2523.37064
15.10054 2514 2521.23917
15.11495 2590 2519.10344
15.12935 2549 2516.96356
15.14376 2610 2514.81965
15.15817 2464 2512.67183
15.17258 2547 2510.52020
15.18699 2513 2508.36490
15.20140 2558 2506.20603
15.21580 2555 2504.04370
15.23021 2420 2501.87804
15.24462 2510 2499.70916
15.25903 2521 2497.53717
15.27344 2442 2495.36219
15.28785 2448 2493.18434
15.30225 2488 2491.00372
15.31666 2507 2488.82045
15.33107 2449 2486.63465
15.34548 2470 2484.44643
15.35989 2572 2482.25590
15.37430 2508 2480.06318
15.38870 2558 2477.86837
15.40311 2482 2475.67160
15.41752 2521 2473.47297
15.43193 2513 2471.27259
15.44634 2627 2469.07058
15.46075 2587 2466.86705
15.47515 2601 2464.66211
15.48956 2606 2462.45586
15.50397 2568 2460.24843
15.51838 2593 2458.03992
15.53279 2551 2455.83043
15.54720 2560 2453.62009
15.56160 2600 2451.40899
15.57601 2578 2449.19724
15.59042 2530 2446.98496
15.60483 2555 2444.77225
15.61924 2548 2442.55921
15.63365 2581 2440.34596
15.64805 2535 2438.13260
15.66246 2553 2435.91924
15.67687 2473 2433.70598
15.69128 2397 2431.49292
15.70569 2505 2429.28018
15.72010 2431 2427.06784
15.73450 2430 2424.85603
15.74891 2519 2422.64489
15.76332 2432 2420.43596
15.77773 2462 2418.23188
15.79214 2607 2416.03186
15.80654 2518 2413.83114
15.82095 2404 2411.62804
15.83536 2425 2409.42825
15.84977 2531 2407.23804
15.86418 2435 2405.05926
15.87859 2376 2402.89428
15.89299 2437 2400.74628
15.90740 2464 2398.60845
15.92181 2414 2396.46803
15.93622 2421 2394.33417
15.95063 2564 2392.22965
15.96504 2380 2390.16741
15.97944 2412 2388.15626
15.99385 2479 2386.18081
16.00826 2454 2384.22520
16.02267 2400 2382.33961
16.03708 2404 2380.58039
16.05149 2449 2378.96446
16.06589 2445 2377.69161
16.08030 2429 2376.98887
16.09471 2400 2375.87805
16.10912 2435 2373.87565
16.12353 2453 2371.81206
16.13794 2511 2369.75404
16.15234 2444 2367.70174
16.16675 2468 2365.65535
16.18116 2387 2363.61502
16.19557 2371 2361.58093
16.20998 2324 2359.55326
16.22439 2419 2357.53218
16.23879 2353 2355.51789
16.25320 2429 2353.51056
16.26761 2409 2351.51039
16.28202 2470 2349.51758
16.29643 2347 2347.53231
16.31084 2416 2345.55480
16.32524 2388 2343.58525
16.33965 2446 2341.62389
16.35406 2409 2339.67092
16.36847 2428 2337.72658
16.38288 2403 2335.79110
16.39729 2366 2333.86472
16.41169 2348 2331.94768
16.42610 2372 2330.04024
16.44051 2390 2328.14266
16.45492 2337 2326.25521
16.46933 2361 2324.37817
16.48373 2408 2322.51183
16.49814 2412 2320.65650
16.51255 2326 2318.81248
16.52696 2441 2316.98010
16.54137 2399 2315.15969
16.55578 2245 2313.35161
16.57018 2391 2311.55622
16.58459 2402 2309.77390
16.59900 2373 2308.00505
16.61341 2306 2306.25009
16.62782 2382 2304.50943
16.64223 2428 2302.78355
16.65663 2341 2301.07292
16.67104 2408 2299.37804
16.68545 2393 2297.69943
16.69986 2284 2296.03764
16.71427 2396 2294.39326
16.72868 2346 2292.76690
16.74308 2346 2291.15921
16.75749 2365 2289.57087
16.77190 2378 2288.00260
16.78631 2396 2286.45517
16.80072 2262 2284.92938
16.81513 2267 2283.42611
16.82953 2393 2281.94625
16.84394 2253 2280.49079
16.85835 2346 2279.06076
16.87276 2353 2277.65727
16.88717 2299 2276.28148
16.90158 2338 2274.93467
16.91598 2306 2273.61818
16.93039 2338 2272.33345
16.94480 2395 2271.08203
16.95921 2350 2269.86559
16.97362 2330 2268.68592
16.98803 2237 2267.54495
17.00243 2190 2266.44476
17.01684 2295 2265.38759
17.03125 2338 2264.37589
17.04566 2332 2263.41229
17.06007 2358 2262.49965
17.07448 2308 2261.64108
17.08888 2278 2260.83998
17.10329 2305 2260.10003
17.11770 2299 2259.42527
17.13211 2311 2258.82014
17.14652 2246 2258.28948
17.16093 2272 2257.83861
17.17533 2259 2257.47342
17.18974 2323 2257.20039
17.20415 2314 2257.02668
17.21856 2275 2256.96024
17.23297 2296 2257.00993
17.24737 2208 2257.18559
17.26178 2235 2257.49824
17.27619 2293 2257.96022
17.29060 2326 2258.58543
17.30501 2287 2259.38954
17.31942 2206 2260.39028
17.33382 2308 2261.60782
17.34823 2268 2263.06518
17.36264 2250 2264.78876
17.37705 2192 2266.80895
17.39146 2292 2269.16095
17.40587 2309 2271.88580
17.42027 2278 2275.03158
17.43468 2316 2278.65510
17.44909 2322 2282.82405
17.46350 2277 2287.61979
17.47791 2303 2293.14131
17.49232 2352 2299.51059
17.50672 2261 2306.88092
17.52113 2279 2315.45198
17.53554 2297 2325.50832
17.54995 2332 2337.53584
17.56436 2432 2352.54411
17.57877 2399 2372.73576
17.59317 2427 2402.32664
17.60758 2372 2447.46500
17.62199 2556 2513.64223
17.63640 2558 2600.52482
17.65081 2751 2698.98309
17.66522 2835 2799.01948
17.67962 2830 2908.04445
17.69403 3154 3060.22623
17.70844 3597 3299.97067
17.72285 4042 3651.79635
17.73726 4298 4104.82689
17.75167 4843 4621.55870
17.76607 5427 5164.38982
17.78048 6002 5736.24120
17.79489 6772 6414.34382
17.80930 7691 7328.16988
17.82371 8880 8578.39068
17.83812 10364 10186.65453
17.85252 12262 12150.93285
17.86693 14739 14579.67536
17.88134 17831 17789.41821
17.89575 22034 22184.90254
17.91016 26947 27837.91930
17.92457 32502 33932.17499
17.93897 37107 38447.26143
17.95338 38221 38736.96626
17.96779 34034 33549.72007
17.98220 26520 24813.53556
17.99661 17717 16147.78558
18.01101 10247 9860.03758
18.02542 5500 6222.57131
18.03983 3536 4441.90214
18.05424 2787 3633.86408
18.06865 2710 3241.53044
18.08306 2470 3013.04717
18.09746 2338 2856.28827
18.11187 2337 2739.06679
18.12628 2344 2647.88643
18.14069 2287 2575.31283
18.15510 2235 2516.52352
18.16951 2277 2468.18013
18.18391 2268 2427.89925
18.19832 2221 2393.94150
18.21273 2287 2365.01350
18.22714 2302 2340.13735
18.24155 2190 2318.56258
18.25596 2232 2299.70555
18.27036 2236 2283.10674
18.28477 2085 2268.40012
18.29918 2228 2255.29129
18.31359 2153 2243.54160
18.32800 2264 2232.95590
18.34241 2141 2223.37305
18.35681 2174 2214.65918
18.37122 2160 2206.70235
18.38563 2126 2199.40783
18.40004 2199 2192.69526
18.41445 2225 2186.49729
18.42886 2171 2180.75664
18.44326 2145 2175.42384
18.45767 2246 2170.45566
18.47208 2212 2165.81354
18.48649 2234 2161.46633
18.50090 2245 2157.38822
18.51531 2185 2153.55534
18.52971 2193 2149.95460
18.54412 2191 2146.57456
18.55853 2138 2143.34956
18.57294 2165 2140.26226
18.58735 2129 2137.32455
18.60176 2181 2134.52625
18.61616 2129 2131.85647
18.63057 2186 2129.30544
18.64498 2123 2126.86437
18.65939 2182 2124.52536
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18.68820 2204 2120.12562
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18.73143 2167 2114.13349
18.74584 2214 2112.27825
18.76025 2193 2110.48708
18.77465 2113 2108.75633
18.78906 1996 2107.08268
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18.81788 2185 2103.89484
18.83229 2070 2102.37537
18.84670 2123 2100.90240
18.86110 2083 2099.47385
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18.97637 2179 2089.45743
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19.17809 2116 2084.32336
19.19250 2176 2086.55290
19.20690 2193 2088.72219
19.22131 2101 2091.90287
19.23572 2084 2098.16094
19.25013 2089 2109.12030
19.26454 2046 2124.67018
19.27895 2139 2142.97677
19.29335 2077 2162.02695
19.30776 2079 2182.15753
19.32217 2231 2207.58945
19.33658 2251 2244.46123
19.35099 2283 2296.59389
19.36539 2212 2364.52239
19.37980 2357 2450.95799
19.39421 2541 2568.39549
19.40862 2631 2738.50253
19.42303 2994 2973.15875
19.43744 3206 3238.91988
19.45184 3355 3434.14533
19.46625 3313 3431.03622
19.48066 3197 3187.09430
19.49507 2884 2808.78411
19.50948 2513 2460.99633
19.52389 2342 2235.78879
19.53829 2114 2126.61108
19.55270 2095 2085.01419
19.56711 2094 2071.22428
19.58152 2067 2066.15922
19.59593 2084 2063.47161
19.61034 2144 2061.53811
19.62474 2043 2059.97069
19.63915 1969 2058.63924
19.65356 2133 2057.47321
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19.68238 2111 2055.50819
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19.71119 2088 2053.85323
19.72560 2066 2053.06345
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19.78324 2097 2049.95000
19.79764 2133 2049.07282
19.81205 2058 2048.09138
19.82646 2078 2046.81081
19.84087 1988 2045.01579
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19.86969 2136 2043.28009
19.88409 1970 2042.95512
19.89850 2032 2042.64149
19.91291 2058 2042.33842
19.92732 2016 2042.04525
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19.95614 2105 2041.48634
19.97054 2044 2041.21966
19.98495 2015 2040.96097
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20.05699 2006 2039.77645
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20.20108 2020 2037.86640
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22.31910 2016 2037.49288
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22.70812 1963 2036.40677
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22.75135 1977 2036.16614
22.76575 2059 2036.08000
22.78016 2006 2035.99083
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22.93865 2019 2034.80341
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22.96747 2007 2034.54524
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23.55821 2018 2026.02308
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23.74552 1983 2021.90976
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23.78874 2011 2020.85685
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23.81756 2100 2020.13293
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23.86078 1973 2019.01388
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23.88960 2061 2018.24560
23.90401 2056 2017.85475
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23.93283 1941 2017.05960
23.94723 1995 2016.65527
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24.01928 1980 2014.56580
24.03368 1958 2014.13428
24.04809 1981 2013.69819
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24.13454 2020 2010.98547
24.14895 1985 2010.51726
24.16336 2008 2010.04442
24.17777 2006 2009.56696
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24.22099 2095 2008.10680
24.23540 2001 2007.61080
24.24981 2048 2007.11015
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24.27863 1989 2006.09489
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24.33626 2159 2004.00839
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24.43712 1980 2000.17687
24.45152 2063 1999.61075
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24.69647 2011 1989.26768
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24.75410 1992 1986.63673
24.76851 2007 1985.96727
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24.88377 1974 1980.44331
24.89818 1981 1979.73183
24.91259 2019 1979.01571
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24.94141 1879 1977.56952
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24.99904 2032 1974.62157
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25.02786 2010 1973.12159
25.04227 1974 1972.37983
25.05667 2004 1971.66311
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25.09990 1968 1969.52698
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25.12872 2048 1968.49016
25.14312 1963 1968.07256
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25.18635 1968 1967.98244
25.20076 1987 1968.63160
25.21516 2016 1969.88445
25.22957 1951 1972.60481
25.24398 2065 1978.11592
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25.43129 2017 1983.35615
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25.51774 2129 1983.59526
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25.58978 2000 1984.83896
25.60419 2157 1985.23242
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25.66182 2055 1987.40163
25.67623 2058 1988.11350
25.69064 2078 1988.90268
25.70505 2087 1989.77458
25.71946 2067 1990.73511
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25.74827 2161 1992.94818
25.76268 2092 1994.21525
25.77709 2045 1995.60012
25.79150 1986 1997.11182
25.80591 2126 1998.76024
25.82031 2002 2000.55619
25.83472 2125 2002.51156
25.84913 2135 2004.63943
25.86354 2074 2006.95422
25.87795 2039 2009.47183
25.89235 2024 2012.20988
25.90676 2100 2015.18791
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26.07966 2164 2080.95419
26.09407 2126 2090.44595
26.10848 2075 2100.92911
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26.13730 2197 2125.41409
26.15170 2196 2139.74907
26.16611 2135 2155.75286
26.18052 2216 2173.68098
26.19493 2228 2193.84092
26.20934 2149 2216.60428
26.22375 2257 2242.42709
26.23815 2218 2271.88107
26.25256 2149 2305.70860
26.26697 2247 2344.96748
26.28138 2369 2391.43384
26.29579 2462 2448.62824
26.31020 2531 2523.93535
26.32460 2632 2631.90775
26.33901 2831 2797.67271
26.35342 3042 3058.23329
26.36783 3535 3461.03345
26.38224 4001 4064.27895
26.39665 4953 4946.34868
26.41105 6242 6226.42331
26.42546 8211 8083.28510
26.43987 11037 10748.20921
26.45428 15357 14478.00628
26.46869 20863 19579.02170
26.48310 28318 26542.83989
26.49750 39099 36240.55881
26.51191 53964 50012.71830
26.52632 73798 69425.38763
26.54073 100738 95471.96326
26.55514 134227 127142.60457
26.56955 165805 159827.75310
26.58395 181701 185015.70201
26.59836 178526 192971.277783
26.61277 162080 178211.386628
26.62718 138038 144251.54506
26.64159 105382 102286.09828
26.65599 69600 64000.52969
26.67040 36354 35970.57465
26.68481 16474 18933.96566
26.69922 7980 10143.26351
26.71363 4969 6175.33918
26.72804 3857 4512.04975
26.74244 3238 3785.48008
26.75685 2987 3404.89165
26.77126 2814 3156.67272
26.78567 2658 2970.87036
26.80008 2490 2823.21365
26.81449 2474 2702.79748
26.82889 2408 2603.09478
26.84330 2348 2519.56087
26.85771 2232 2448.84970
26.87212 2312 2388.43809
26.88653 2313 2336.39311
26.90094 2242 2291.21416
26.91534 2257 2251.72228
26.92975 2284 2216.98108
26.94416 2082 2186.23933
26.95857 2179 2158.88889
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26.98739 2211 2112.46388
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27.05943 2050 2029.82082
27.07384 2047 2017.29620
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27.14588 2103 1967.62922
27.16029 2005 1959.72513
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27.18910 2004 1945.48461
27.20351 1982 1939.06674
27.21792 2002 1933.07269
27.23233 1918 1927.47577
27.24674 1935 1922.25425
27.26114 2031 1917.39117
27.27555 1996 1912.87444
27.28996 1956 1908.69702
27.30437 2003 1904.85761
27.31878 1937 1901.36221
27.33318 1982 1898.22857
27.34759 1902 1895.49885
27.36200 1877 1893.27169
27.37641 1936 1891.76948
27.39082 1942 1891.44810
27.40523 1944 1893.12498
27.41963 1915 1898.06890
27.43404 1979 1908.02837
27.44845 1898 1925.30076
27.46286 1994 1953.02893
27.47727 1917 1995.78312
27.49168 2016 2060.18091
27.50608 2096 2155.08294
27.52049 2129 2291.51486
27.53490 2321 2484.01427
27.54931 2535 2755.11196
27.56372 2844 3141.30374
27.57813 3315 3693.92136
27.59253 4252 4464.94461
27.60694 5473 5470.32530
27.62135 7106 6636.00861
27.63576 7941 7756.16208
27.65017 8447 8515.23670
27.66458 8441 8609.16561
27.67898 7851 7927.12448
27.69339 7052 6657.29448
27.70780 5773 5188.91413
27.72221 4391 3887.91180
27.73662 3090 2946.21869
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83.28061 885 819.39940
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83.75609 589 655.57036
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83.78490 628 682.79767
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83.81372 651 719.45128
83.82813 662 741.57973
83.84254 724 766.24669
83.85695 802 793.34158
83.87135 797 822.64718
83.88576 755 853.83037
83.90017 861 886.43689
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83.94340 982 986.45963
83.95780 1056 1017.88148
83.97221 1015 1046.80539
83.98662 984 1072.24260
84.00103 1068 1093.22634
84.01544 1035 1108.88013
84.02985 1093 1118.49763
84.04425 1184 1121.62121
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84.07307 1153 1108.11204
84.08748 1138 1092.13815
84.10189 1104 1070.90431
84.11630 1042 1045.30114
84.13070 1095 1016.30475
84.14511 935 984.90984
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84.20275 872 853.48606
84.21715 820 822.92756
84.23156 779 794.41598
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84.27479 689 724.35404
84.28919 656 706.75602
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84.40446 628 671.05884
84.41887 661 678.99553
84.43328 622 689.46763
84.44769 719 702.37868
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84.47650 719 734.75052
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84.73585 907 855.20126
84.75026 835 834.32044
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84.77908 774 790.58904
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84.80789 762 748.25440
84.82230 759 728.84629
84.83671 704 711.09454
84.85112 702 695.24605
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85.00961 650 645.95070
85.02402 669 648.92231
85.03843 709 652.20737
85.05283 708 655.58595
85.06724 692 658.84564
85.08165 706 661.78984
85.09606 695 664.24367
85.11047 726 666.06064
85.12488 710 667.13044
85.13928 685 667.38620
85.15369 736 666.80898
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85.19692 763 660.58472
85.21133 694 657.36576
85.22573 685 653.81014
85.24014 711 650.07373
85.25455 694 646.31039
85.26896 686 642.66538
85.28337 634 639.26996
85.29778 684 636.23722
85.31218 619 633.65903
85.32659 636 631.60404
85.34100 604 630.11696
85.35541 661 629.21868
85.36982 648 628.90741
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85.41304 645 631.17751
85.42745 627 632.81257
85.44186 622 634.75884
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85.48508 631 641.51327
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85.52831 621 647.46684
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85.57153 602 650.06960
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85.61476 614 648.15951
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85.65798 697 642.69061
85.67239 644 640.45758
85.68680 639 638.17405
85.70121 670 635.92902
85.71562 644 633.80588
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85.75884 670 628.89654
85.77325 654 627.95121
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85.81647 633 627.81563
85.83088 635 628.76216
85.84529 600 630.22795
85.85970 582 632.21311
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85.88852 618 637.69284
85.90292 619 641.15076
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85.96056 655 658.79698
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85.98937 632 669.02260
86.00378 649 674.18905
86.01819 623 679.24712
86.03260 615 684.07453
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86.06142 666 692.50666
86.07582 692 695.83914
86.09023 662 698.41111
86.10464 755 700.11558
86.11905 680 700.87476
86.13346 714 700.64816
86.14787 704 699.43692
86.16227 719 697.28341
86.17668 778 694.26611
86.19109 718 690.49094
86.20550 729 686.08101
86.21991 737 681.16660
86.23432 742 675.87652
86.24872 724 670.33149
86.26313 753 664.64634
86.27754 696 658.91955
86.29195 696 653.23592
86.30636 717 647.66736
86.32077 682 642.27391
86.33517 670 637.10403
86.34958 652 632.19554
86.36399 671 627.57644
86.37840 667 623.26583
86.39281 621 619.27475
86.40721 594 615.60710
86.42162 670 612.26051
86.43603 627 609.22737
86.45044 586 606.49563
86.46485 654 604.04985
86.47926 620 601.87198
86.49366 630 599.94224
86.50807 572 598.23985
86.52248 563 596.74367
86.53689 592 595.43280
86.55130 576 594.28703
86.56571 578 593.28716
86.58011 649 592.41530
86.59452 622 591.65502
86.60893 592 590.99147
86.62334 630 590.41137
86.63775 585 589.90301
86.65216 578 589.45619
86.66656 615 589.06212
86.68097 585 588.71327
86.69538 578 588.40333
86.70979 608 588.12698
86.72420 615 587.87986
86.73861 599 587.65841
86.75301 572 587.45980
86.76742 586 587.28184
86.78183 568 587.12291
86.79624 619 586.98197
86.81065 593 586.85852
86.82506 588 586.75260
86.83946 614 586.66492
86.85387 598 586.59684
86.86828 607 586.55056
86.88269 550 586.52921
86.89710 596 586.53706
86.91151 567 586.57965
86.92591 590 586.66401
86.94032 611 586.79884
86.95473 579 586.99463
86.96914 607 587.26378
86.98355 593 587.62060
86.99796 578 588.08119
87.01236 598 588.66318
87.02677 588 589.38531
87.04118 624 590.26678
87.05559 582 591.32642
87.07000 630 592.58163
87.08441 612 594.04718
87.09881 629 595.73382
87.11322 596 597.64691
87.12763 627 599.78499
87.14204 632 602.13851
87.15645 647 604.68881
87.17085 619 607.40741
87.18526 655 610.25568
87.19967 597 613.18506
87.21408 644 616.13771
87.22849 654 619.04777
87.24290 650 621.84313
87.25730 636 624.44782
87.27171 599 626.78507
87.28612 685 628.78124
87.30053 654 630.37041
87.31494 689 631.49966
87.32935 627 632.13410
87.34375 666 632.26103
87.35816 672 631.89208
87.37257 655 631.06302
87.38698 636 629.83137
87.40139 669 628.27274
87.41580 649 626.47696
87.43020 621 624.54473
87.44461 627 622.58548
87.45902 665 620.71633
87.47343 607 619.06231
87.48784 661 617.75766
87.50225 602 616.94798
87.51665 623 616.79330
87.53106 666 617.47168
87.54547 641 619.18305
87.55988 643 622.15295
87.57429 604 626.63556
87.58870 560 632.91536
87.60310 597 641.30686
87.61751 615 652.15152
87.63192 611 665.81129
87.64633 636 682.65731
87.66074 617 703.05224
87.67515 633 727.35594
87.68955 673 755.88338
87.70396 689 788.87050
87.71837 683 826.46669
87.73278 716 868.70980
87.74719 788 915.50129
87.76160 808 966.58807
87.77600 881 1021.54984
87.79041 999 1079.79337
87.80482 1051 1140.55456
87.81923 1129 1202.90854
87.83364 1222 1265.78791
87.84804 1209 1328.00938
87.86245 1275 1388.30920
87.87686 1282 1445.38871
87.89127 1369 1497.97156
87.90568 1428 1544.87197
87.92009 1497 1585.06976
87.93449 1552 1617.78141
87.94890 1693 1642.51245
87.96331 1766 1659.07696
87.97772 1679 1667.57865
87.99213 1736 1668.35895
88.00654 1681 1661.92665
88.02094 1637 1648.88568
88.03535 1727 1629.87357
88.04976 1711 1605.51739
88.06417 1613 1576.40905
88.07858 1592 1543.09913
88.09299 1522 1506.10584
88.10739 1454 1465.95422
88.12180 1479 1423.20166
88.13621 1390 1378.43201
88.15062 1392 1332.29038
88.16503 1329 1285.47006
88.17944 1194 1238.68483
88.19384 1278 1192.63615
88.20825 1204 1147.98068
88.22266 1125 1105.30311
88.23707 1106 1065.09597
88.25148 1062 1027.74593
88.26589 1017 993.52526
88.28029 876 962.58749
88.29470 933 934.96721
88.30911 869 910.58396
88.32352 908 889.25039
88.33793 844 870.68513
88.35234 801 854.53014
88.36674 874 840.37232
88.38115 830 827.76912
88.39556 853 816.27669
88.40997 813 805.47860
88.42438 839 795.01210
88.43879 863 784.58812
88.45319 850 774.00236
88.46760 818 763.13663
88.48201 805 751.95170
88.49642 820 740.47471
88.51083 806 728.78433
88.52524 761 716.99564
88.53964 738 705.24623
88.55405 730 693.68370
88.56846 732 682.45493
88.58287 672 671.69696
88.59728 689 661.52979
88.61168 692 652.05113
88.62609 655 643.33317
88.64050 632 635.42138
88.65491 634 628.33504
88.66932 605 622.06935
88.68373 622 616.59855
88.69813 614 611.87984
88.71254 620 607.85765
88.72695 609 604.46787
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88.75577 618 599.30938
88.77018 616 597.40256
88.78458 578 595.85695
88.79899 607 594.61359
88.81340 612 593.61985
88.82781 621 592.82985
88.84222 569 592.20443
88.85663 583 591.71089
88.87103 629 591.32244
88.88544 570 591.01756
88.89985 597 590.77936
88.91426 595 590.59479
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88.95748 535 590.27788
88.97189 636 590.23401
88.98630 579 590.21648
89.00071 584 590.22425
89.01512 610 590.25701
89.02953 548 590.31499
89.04393 607 590.39875
89.05834 539 590.50908
89.07275 588 590.64684
89.08716 571 590.81284
89.10157 614 591.00776
89.11598 591 591.23201
89.13038 564 591.48571
89.14479 610 591.76852
89.15920 544 592.07961
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89.18802 615 592.78032
89.20243 589 593.16496
89.21683 607 593.56735
89.23124 592 593.97961
89.24565 609 594.38450
89.26006 589 594.80979
89.27447 602 595.22987
89.28887 587 595.63942
89.30328 561 596.02598
89.31769 628 596.37922
89.33210 617 596.68812
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89.36092 575 597.12802
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89.38973 608 597.26314
89.40414 561 597.19771
89.41855 583 597.03909
89.43296 560 596.78802
89.44737 547 596.44846
89.46177 627 596.02716
89.47618 605 595.53299
89.49059 604 594.97615
89.50500 610 594.36739
89.51941 580 593.71742
89.53382 579 593.03641
89.54822 604 592.33370
89.56263 586 591.61764
89.57704 601 590.89555
89.59145 601 590.17366
89.60586 604 589.45723
89.62027 566 588.75055
89.63467 594 588.05699
89.64908 601 587.37912
89.66349 564 586.71872
89.67790 576 586.07687
89.69231 625 585.45403
89.70672 637 584.85006
89.72112 606 584.26432
89.73553 560 583.69557
89.74994 595 583.14132
89.76435 599 582.59709
89.77876 613 582.06410
89.79317 602 581.52352
89.80757 550 581.00841
89.82198 559 580.50348
89.83639 558 580.00653
89.85080 629 579.51165
89.86521 606 579.01691
89.87962 583 578.52047
89.89402 557 578.02059
89.90843 582 577.51569
89.92284 569 577.00428
89.93725 594 576.48503
89.95166 610 575.95672
89.96607 570 575.41824
89.98047 543 574.86858
89.99488 532 574.30684
_chemical_properties_physical    Hygroscopic
