data_delta-HIO3-str

#
# start Validation Reply Form
_vrf_PLAT431_delta-HIO3
;
PROBLEM: Short Inter HL..A  Contact I1     ..  O2      ..       2.49 Ang.
RESPONSE: Typical short contact for iodine oxides.
;
_vrf_PLAT430_delta-HIO3
;
PROBLEM: Short Inter HL..A  Contact I1     ..  O2      ..       2.49 Ang.
RESPONSE: Typical short contact for iodine oxides. Potential H-bond.
;
# end Validation Reply Form
#

# 
# Audit information 
#
_audit_contact_author_email    pzavalij@umd.edu
_audit_contact_author_name     P.Zavalij
_audit_creation_date           2016
_audit_creation_method         Topas5

# 
# Compound information
#
_chemical_name_systematic       ?
_chemical_name_common           'iodic acid'
_chemical_formula_sum           'H I O3'
_chemical_formula_moiety        'H I O3'
_chemical_formula_weight        175.9106
_exptl_crystal_colour           white
_chemical_compound_source       ?

# 
# Unit cell information
#
_cell_length_a                  8.44504(13)
_cell_length_b                  6.95785(13)
_cell_length_c                  4.49753(10)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    264.272(9)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   4.421304
_exptl_crystal_F_000            312
_exptl_absorpt_coefficient_mu   93.256
_cell_measurement_temperature   295
_cell_measurement_reflns_used   284
_cell_measurement_theta_min     7.5
_cell_measurement_theta_max     65
_cell_special_details           Rietveld-method

# 
# Symmetry information
#
_space_group_crystal_system     orthorhombic
_space_group_name_H-M_alt       P212121
_symmetry_space_group_name_Hall 'P 2ac 2ab'

loop_
    _symmetry_equiv_pos_site_id         
    _symmetry_equiv_pos_as_xyz
	  1 'x, y, z '
	  2 '-x+1/2, -y, z+1/2 '
	  3 '-x, y+1/2, -z+1/2 '
	  4 'x+1/2, -y+1/2, -z '

# 
# Sample and experiment information
#
_diffrn_ambient_temperature     295
_diffrn_radiation_wavelength    1.5418
_diffrn_radiation_probe         x-ray
_diffrn_radiation_type          CuK\a
_diffrn_radiation_source        sealed-tube
_diffrn_radiation_monochromator ?
_diffrn_measurement_device_type LynxEye-PSD
_pd_instr_geometry              Bragg-Brentano
_pd_meas_scan_method            step
_exptl_special_details          ?

# 
# Refinement and R-factors
#
_atom_sites_solution_primary    direct
_atom_sites_solution_hydrogens  geom
_refine_ls_hydrogen_treatment   constr
_refine_ls_abs_structure_details unk
_refine_ls_shift/su_max         0.01

_computing_structure_solution   'ShelXT (Sheldrick, 2014)'
_computing_structure_refinement 'Topas5 (Bruker, 2010)'

_pd_proc_ls_prof_wR_expected    3.092
_pd_proc_ls_prof_R_factor       5.100
_pd_proc_ls_prof_wR_factor      6.560
_refine_ls_R_I_factor           1.217
_refine_ls_goodness_of_fit_all  2.122

# 
# Atomic coordinates and isotropic displacement parameters 
#
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_symmetry_multiplicity
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_occupancy
    _atom_site_B_iso_or_equiv
I1 I    4 0.27820(7) 0.23062(12) 0.0264(2)  1 0.79(5)
O1 O    4 0.3414(16) 0.4389(14)  0.274(3)   1 0.62(13)
O2 O    4 0.3542(15) 0.0372(16)  0.255(3)   1 0.62(13)
O3 O    4 0.0873(7)  0.254(2)    0.1678(16) 1 0.62(13)
H1 H    4 0.440511   0.444325    0.282977   1 0.92(19)

# 
# 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
 I1      O1        1.904(12)                     .       .                   yes
 I1      O2        1.811(12)                     .       .                   yes
 I1      O3         1.741(6)                     .       .                   yes
 O1      H1           0.8400                     .       .                   no
 
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
 O1      I1      O2          97.7(5)             .       .       .           yes
 O1      I1      O3          88.6(6)             .       .       .           yes
 O2      I1      O3         101.0(6)             .       .       .           yes
 I1      O1      H1           110.00             .       .       .           no
 
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
_geom_hbond_publ_flag
O1      H1      O2          0.8400     1.8600  2.663(18)     160.00   3_655 yes

#
_publ_section_references
;
Bruker (2010). Apex2. Bruker AXS Inc., Madison, Wisconsin, USA.

Flack, H.D. (1983), Acta Cryst. A39, 876-881.

Sheldrick, G. M. (2014), SHELXL-2014. University of G\"ottingen, Germany.

Spek A. L. (1990), Acta Cryst., A46, C-34.
;

# 
# Reflection table with F squared 
#
data_delta-HIO3-hkl

loop_
    _refln_index_h
    _refln_index_k
    _refln_index_l
    _refln_d_spacing
    _refln_F_squared_meas
    _refln_F_squared_calc
    _refln_F_squared_sigma
    _refln_observed_status
   1   1   0      5.37000         2.47         2.43       1.23 o
   2   0   0      4.22252        85.41        84.16       8.09 o
   1   0   1      3.96968         1.92         1.89       1.16 o
   0   1   1      3.77713       189.88       189.99      23.65 o
   2   1   0      3.60979        16.12        15.71       5.09 o
   0   2   0      3.47893        63.70        64.30      12.31 o
   1   1   1      3.44798        30.96        30.31       7.97 o
   1   2   0      3.21668         0.11         0.10       0.10 o
   2   0   1      3.07841        10.38        10.42       6.09 o
   2   1   1      2.81518       235.67       235.28      33.06 o
   0   2   1      2.75177         0.01         0.01       0.02 o
   2   2   0      2.68500        88.22        89.97      21.56 o
   1   2   1      2.61637        29.02        29.30      12.85 o
   3   1   0      2.60953         1.09         1.12       0.57 o
   3   0   1      2.38616        13.71        13.70       9.40 o
   2   2   1      2.30542        21.75        22.58      13.09 o
   3   1   1      2.25712         1.51         1.53       1.10 o
   0   0   2      2.24877        24.67        24.75      17.15 o
   1   3   0      2.23648        12.51        12.65       8.32 o
   3   2   0      2.18834         1.06         1.06       1.07 o
   1   0   2      2.17304        13.95        14.23      12.73 o
   0   1   2      2.13978         0.57         0.57       0.64 o
   4   0   0      2.11126        15.08        15.09       9.06 o
   1   1   2      2.07424         3.71         3.64       2.53 o
   0   3   1      2.06134       121.98       119.79      37.59 o
   2   3   0      2.03282         0.43         0.40       0.30 o
   4   1   0      2.02030        73.25        73.06      22.23 o
   1   3   1      2.00255         1.62         1.54       1.17 o
   2   0   2      1.98484        85.94        81.85      41.95 o
   3   2   1      1.96777        12.95        12.55       8.59 o
   4   0   1      1.91116        53.25        50.91      20.12 o
   2   1   2      1.90870        22.85        22.12      10.12 o
   0   2   2      1.88857       123.94       121.52      48.06 o
   2   3   1      1.85240       159.39       153.51      35.44 o
   1   2   2      1.84304        33.28        33.48       9.35 o
   4   1   1      1.84290       108.97       109.60      23.31 o
   4   2   0      1.80490        71.59        69.70      30.28 o
   3   3   0      1.79000        12.08        12.01       9.92 o
   3   0   2      1.75698         4.10         3.88       4.12 o
   0   4   0      1.73946        59.28        58.09      31.21 o
   2   2   2      1.72399       179.14       178.14      69.07 o
   1   4   0      1.70370         1.13         1.13       1.04 o
   3   1   2      1.70351         6.81         6.82       6.23 o
   4   2   1      1.67505        90.53        89.58      40.66 o
   3   3   1      1.66312         7.31         7.38       6.84 o
   5   1   0      1.64134         0.34         0.35       0.45 o
   0   4   1      1.62235         0.85         0.86       1.01 o
   0   3   2      1.61447         0.91         0.93       0.83 o
   2   4   0      1.60834        57.99        59.09      40.05 o
   1   4   1      1.59322        36.30        35.64      25.40 o
   1   3   2      1.58575        23.89        24.25      18.19 o
   5   0   1      1.58119         4.54         4.72       3.95 o
   3   2   2      1.56832         8.84         8.96       8.11 o
   4   3   0      1.56126        31.88        31.75      24.46 o
   5   1   1      1.54187         2.75         2.75       1.79 o
   4   0   2      1.53920        72.45        73.27      48.93 o
   5   2   0      1.51941         2.14         2.16       2.17 o
   2   4   1      1.51442        12.53        12.67      10.32 o
   2   3   2      1.50800        46.39        46.89      29.51 o
   4   1   2      1.50287        47.69        48.29      32.35 o
   3   4   0      1.47975         5.59         5.72       4.49 o
   1   0   3      1.47610         0.13         0.14       0.10 o
   4   3   1      1.47492        72.69        72.99      41.80 o
   0   1   3      1.46554        51.36        51.96      43.05 o
   1   1   3      1.44396        27.84        28.50      28.27 o
   5   2   1      1.43948         9.71         9.85       9.60 o
   2   0   3      1.41278        15.99        15.97      14.07 o
   4   2   2      1.40759        58.65        58.20      37.24 o
   6   0   0      1.40751         7.14         7.08       3.90 o
   3   4   1      1.40562        28.93        28.55      17.64 o
   3   3   2      1.40049        16.66        16.14      13.30 o
   2   1   3      1.38452       115.24       117.34      72.17 o
   6   1   0      1.37956        54.67        56.57      22.90 o
   0   2   3      1.37678         1.42         1.43       0.86 o
   0   4   2      1.37588        39.99        40.02      21.68 o
   1   5   0      1.37305        29.82        29.11      20.60 o
   5   3   0      1.36533         5.38         5.23       5.49 o
   1   2   3      1.35884        10.26        10.10      10.22 o
   1   4   2      1.35798        16.73        16.48      16.90 o
   5   0   2      1.35050         5.68         5.52       5.76 o
   6   0   1      1.34326        57.64        56.91      35.92 o
   4   4   0      1.34250        23.68        23.44      16.16 o
   0   5   1      1.32939        52.67        51.64      41.82 o
   5   1   2      1.32576        17.24        16.65      13.39 o
   3   0   3      1.32323         0.43         0.42       0.34 o
   2   5   0      1.32165        10.35        10.14       7.69 o
   6   1   1      1.31891        40.84        40.69      27.59 o
   1   5   1      1.31322        16.42        16.98      11.41 o
   2   2   3      1.30896        19.00        19.10      11.80 o
   2   4   2      1.30819        89.62        89.78      47.35 o
   5   3   1      1.30646        21.45        21.00      11.19 o
   6   2   0      1.30477        35.17        34.32      19.73 o
   3   1   3      1.29993        26.30        25.83      22.93 o
   4   4   1      1.28641        52.24        51.76      40.40 o
   4   3   2      1.28247        56.66        55.47      44.87 o
   2   5   1      1.26803        76.48        75.03      64.67 o
   0   3   3      1.25904        31.63        31.38      26.85 o
   5   2   2      1.25897        11.38        11.33       9.69 o
   6   2   1      1.25310        95.14        94.96      56.58 o
   3   5   0      1.24747        15.62        15.73      13.34 o
   1   3   3      1.24528        41.31        41.16      39.01 o
   3   2   3      1.23678        22.91        22.61      26.42 o
   3   4   2      1.23613         9.63         9.50      11.22 o
   4   0   3      1.22235        18.23        18.03      23.96 o
   5   4   0      1.21175         9.42         9.54      10.08 o
   2   3   3      1.20655        80.67        81.71      63.62 o
   4   1   3      1.20392        63.48        62.95      49.01 o
   6   3   0      1.20326        51.44        50.47      34.27 o
   3   5   1      1.20209        10.34        10.05       7.69 o
   6   0   2      1.19308        19.82        19.47      23.92 o
   7   1   0      1.18870         0.44         0.43       0.62 o
   0   5   2      1.18333         1.66         1.66       2.29 o
   6   1   2      1.17592        86.19        85.15      71.74 o
   1   5   2      1.17188        29.11        28.32      24.89 o
   5   4   1      1.17003        15.13        14.75      14.01 o
   5   3   2      1.16706        15.71        15.62      15.40 o
   7   0   1      1.16524         0.34         0.34       0.33 o
   6   3   1      1.16238        28.26        28.41      24.87 o
   4   5   0      1.16189        29.92        29.93      27.03 o
   0   6   0      1.15964        23.26        23.13      21.98 o
   4   2   3      1.15324        25.42        25.70      24.47 o
   4   4   2      1.15271        59.05        59.91      53.23 o
   3   3   3      1.14933        17.91        17.65      19.73 o
   7   1   1      1.14924         2.15         2.10       2.31 o
   1   6   0      1.14886         1.23         1.21       1.39 o
   7   2   0      1.13984         3.20         3.24       4.67 o
   2   5   2      1.13943         6.30         6.35       9.19 o
   0   4   3      1.13561         2.56         2.56       3.75 o
   6   2   2      1.12856         9.79        10.04      11.50 o
   1   4   3      1.12548        21.73        21.82      22.66 o
   4   5   1      1.12496        41.61        41.48      41.72 o
   0   0   4      1.12438        23.43        23.36      25.69 o
   0   6   1      1.12292         0.78         0.77       0.82 o
   5   0   3      1.12121         7.36         7.25       7.98 o
   2   6   0      1.11824        25.68        25.61      28.54 o
   1   0   4      1.11455        21.27        21.18      24.27 o
   1   6   1      1.11312        47.30        46.92      52.74 o
   0   1   4      1.10998         0.09         0.09       0.11 o
   5   1   3      1.10693        13.88        13.83      18.28 o
   7   2   1      1.10491         5.65         5.69       7.78 o
   1   1   4      1.10052         4.94         5.00       6.74 o
   2   4   3      1.09664        17.45        17.73      23.08 o
   6   4   0      1.09417        12.06        12.20      15.05 o
   3   5   2      1.09086        25.45        25.55      30.43 o
   2   0   4      1.08652        34.52        34.59      41.67 o
   2   6   1      1.08520         5.82         5.85       6.96 o
   4   3   3      1.08136        53.30        53.27      63.03 o
   5   5   0      1.07400         4.57         4.55       5.96 o
   2   1   4      1.07351        13.26        13.25      16.62 o
   3   6   0      1.07223         6.53         6.56       8.26 o
   7   3   0      1.07029         0.48         0.48       0.58 o
   0   2   4      1.06989        17.99        18.16      21.20 o
   5   2   3      1.06716        15.60        15.90      16.73 o
   5   4   2      1.06674        14.66        15.03      15.17 o
   6   4   1      1.06316        59.99        60.25      51.26 o
   7   0   2      1.06311         1.50         1.50       1.30 o
   1   2   4      1.06141        27.00        26.63      27.21 o
   6   3   2      1.06093        52.37        50.82      47.79 o
   8   0   0      1.05563         0.61         0.60       0.83 o
   3   4   3      1.05314        14.39        14.32      19.25 o
   7   1   2      1.05091         6.62         6.62       8.95 o
   5   5   1      1.04463        17.69        18.50      17.08 o
   3   0   4      1.04417        16.92        17.30      17.79 o
   8   1   0      1.04369        34.31        35.58      29.13 o
   3   6   1      1.04300        32.67        33.20      30.44 o
   7   3   1      1.04122        13.61        13.58      13.12 o
   2   2   4      1.03712        47.13        47.15      54.23 o
   3   1   4      1.03261        11.25        11.21      12.79 o
   4   5   2      1.03225        16.02        16.00      18.13 o
   0   6   2      1.03067        18.53        18.39      19.74 o
   8   0   1      1.02770        43.43        43.05      41.31 o
   6   0   3      1.02614        26.65        26.05      29.15 o
   1   6   2      1.02308         7.44         7.32       9.39 o
   0   5   3      1.01991        21.87        21.77      28.54 o
   7   2   2      1.01669         5.93         5.88       7.74 o
   8   1   1      1.01667         1.83         1.82       2.37 o
   4   6   0      1.01641        11.39        11.27      14.94 o
   6   1   3      1.01516        10.85        10.70      14.50 o
   1   5   3      1.01255         7.23         7.15      10.17 o
   0   3   4      1.01176         2.65         2.63       3.70 o
   8   2   0      1.01015         0.41         0.41       0.61 o
   5   3   3      1.00944         8.46         8.43      12.28 o
   1   3   4      1.00457         7.30         7.47       9.64 o
   2   6   2      1.00127        39.39        40.66      44.58 o
   4   4   3      1.00011        19.81        19.89      22.90 o
   3   2   4      1.00010        32.97        33.23      39.23 o
   4   0   4      0.99242        11.11        11.27      11.91 o
   4   6   1      0.99141        22.65        23.05      22.29 o
   2   5   3      0.99140        46.54        47.32      45.89 o
   7   4   0      0.99134         9.02         9.17       8.74 o
   6   5   0      0.98957        19.04        18.89      17.62 o
   1   7   0      0.98716        20.18        19.98      17.68 o
   8   2   1      0.98560        71.63        70.53      55.01 o
   6   2   3      0.98421        50.46        48.61      46.09 o
   2   3   4      0.98391         6.90         6.66       6.80 o
   6   4   2      0.98389        16.43        15.70      14.56 o
   4   1   4      0.98248        23.68        22.71      25.60 o
   0   7   1      0.97056        20.61        20.73      27.10 o
   5   5   2      0.96914        19.81        19.80      24.62 o
   7   4   1      0.96810         2.20         2.17       2.71 o
   3   6   2      0.96784         9.49         9.37      11.74 o
   2   7   0      0.96753         0.16         0.15       0.20 o
   6   5   1      0.96646        17.32        17.01      21.77 o
   7   3   2      0.96642         5.28         5.18       6.65 o
   1   7   1      0.96421         1.96         1.93       2.51 o
   8   3   0      0.96079        39.04        38.91      45.14 o
   3   5   3      0.95891        18.15        18.07      21.64 o
   5   6   0      0.95600         9.40         9.44      11.76 o
   8   0   2      0.95558         0.67         0.68       0.85 o
   4   2   4      0.95435        40.55        40.75      50.84 o
   3   3   4      0.95213        10.49        10.55      13.10 o
   8   1   2      0.94669        82.53        82.92      77.92 o
   2   7   1      0.94589        28.67        28.34      28.27 o
   0   4   4      0.94428        20.45        20.12      22.01 o
   5   4   3      0.94240        13.47        13.24      15.46 o
   7   0   3      0.93989        13.84        13.87      16.61 o
   8   3   1      0.93959         1.83         1.85       2.20 o
   1   4   4      0.93844        20.53        20.46      25.11 o
   6   3   3      0.93839        10.80        10.80      13.12 o
   3   7   0      0.93727        18.16        17.98      22.52 o
   5   0   4      0.93596         3.82         3.76       4.93 o
   5   6   1      0.93511        15.94        15.56      21.10 o
   7   1   3      0.93143         3.39         3.39       4.94 o
   9   1   0      0.92992         0.07         0.07       0.10 o
   5   1   4      0.92760        13.10        13.20      18.08 o
   4   6   2      0.92620        27.46        27.61      36.96 o
   2   4   4      0.92152        36.81        36.82      48.58 o
   8   2   2      0.92145         2.84         2.85       3.75 o
   9   0   1      0.91856         0.10         0.10       0.14 o
   4   5   3      0.91837        25.83        25.77      33.59 o
   3   7   1      0.91755        11.72        11.60      15.43 o
   0   6   3      0.91726         3.33         3.29       4.42 o
   4   3   4      0.91240        12.57        12.45      16.68 o
   1   6   3      0.91189        24.35        24.04      32.39 o
   7   5   0      0.91156         0.93         0.91       1.23 o
   9   1   1      0.91066         1.07         1.04       1.42 o
   0   7   2      0.90913         2.42         2.40       3.06 o
   7   2   3      0.90736         8.53         8.53      10.00 o
   7   4   2      0.90711        13.60        13.67      15.54 o
   9   2   0      0.90596         2.88         2.88       3.08 o
   6   5   2      0.90576        41.50        41.23      45.06 o
   1   7   2      0.90391        43.15        42.07      49.07 o
   5   2   4      0.90382        12.62        12.35      14.91 o
   8   4   0      0.90245         0.66         0.64       0.82 o
   4   7   0      0.89930         6.63         6.59       8.98 o
   2   6   3      0.89635        13.47        13.73      17.19 o
   3   4   4      0.89526        23.01        23.26      28.82 o
   6   6   0      0.89500         5.64         5.70       7.01 o
   1   0   5      0.89445         2.65         2.67       3.30 o
   7   5   1      0.89339        20.72        20.87      25.47 o
   0   1   5      0.89208        16.58        16.76      20.36 o
   2   7   2      0.88876        13.03        13.49      15.66 o
   9   2   1      0.88812         3.47         3.60       4.07 o
   1   1   5      0.88715        35.67        36.15      39.85 o
   8   4   1      0.88481        47.28        47.32      44.21 o
   6   4   3      0.88381        32.35        31.62      30.77 o
   8   3   2      0.88353        45.38        43.86      42.21 o
   4   7   1      0.88184        15.48        14.87      15.95 o
   5   6   2      0.87980        21.72        21.09      24.65 o
   2   0   5      0.87977         0.63         0.62       0.71 o
   6   0   4      0.87849         1.81         1.78       2.12 o
   6   6   1      0.87779        29.30        28.86      34.99 o
   0   5   4      0.87457         4.86         4.91       5.75 o
   5   5   3      0.87308        20.42        20.90      23.31 o
   2   1   5      0.87282        24.20        24.39      28.27 o
   3   6   3      0.87212        17.62        17.86      19.82 o
   6   1   4      0.87157        29.05        29.26      33.58 o
   7   3   3      0.87108         6.10         6.12       6.99 o
   0   2   5      0.87087         1.03         1.03       1.21 o
   1   5   4      0.86992        18.22        18.22      21.58 o
   9   3   0      0.86984         0.07         0.07       0.09 o
   0   8   0      0.86973         4.76         4.75       5.66 o
   5   3   4      0.86795        12.22        12.19      15.11 o
   1   2   5      0.86627         3.23         3.22       4.02 o
   9   0   2      0.86597         0.28         0.29       0.36 o
   1   8   0      0.86516         0.45         0.45       0.57 o
   3   7   2      0.86513        24.36        24.31      30.50 o
   8   0   3      0.86312        26.87        26.70      34.04 o
   4   4   4      0.86199        20.24        20.05      26.23 o
   9   1   2      0.85934         6.70         6.64       9.26 o
   3   0   5      0.85683         8.45         8.43      11.37 o
   5   7   0      0.85665         9.13         9.15      12.60 o
   8   1   3      0.85656         1.81         1.82       2.50 o
   2   5   4      0.85640        16.89        16.91      23.10 o

# 
# Powder pattern 
#

data_delta-HIO3-profile

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_calc_intensity_total
_pd_proc_ls_weight
    14.99417  2487.00000  2333.22774     0.00040
    15.00995  2454.00000  2330.51596     0.00041
    15.02573  2428.00000  2328.00767     0.00041
    15.04151  2438.00000  2325.66990     0.00041
    15.05729  2406.00000  2323.41685     0.00042
    15.07307  2481.00000  2321.19130     0.00040
    15.08885  2371.00000  2318.97000     0.00042
    15.10463  2493.00000  2316.74824     0.00040
    15.12041  2459.00000  2314.52659     0.00041
    15.13619  2509.00000  2312.30668     0.00040
    15.15197  2367.00000  2310.09019     0.00042
    15.16775  2412.00000  2307.87799     0.00041
    15.18353  2440.00000  2305.67001     0.00041
    15.19931  2383.00000  2303.46572     0.00042
    15.21509  2319.00000  2301.26446     0.00043
    15.23087  2364.00000  2299.06594     0.00042
    15.24665  2422.00000  2296.87022     0.00041
    15.26243  2395.00000  2294.67721     0.00042
    15.27821  2394.00000  2292.48646     0.00042
    15.29399  2304.00000  2290.29756     0.00043
    15.30977  2406.00000  2288.11035     0.00042
    15.32555  2404.00000  2285.92478     0.00042
    15.34133  2423.00000  2283.74086     0.00041
    15.35711  2346.00000  2281.55861     0.00043
    15.37289  2367.00000  2279.37803     0.00042
    15.38868  2369.00000  2277.19915     0.00042
    15.40446  2381.00000  2275.02199     0.00042
    15.42024  2343.00000  2272.84656     0.00043
    15.43602  2361.00000  2270.67291     0.00042
    15.45180  2344.00000  2268.50121     0.00043
    15.46758  2373.00000  2266.33232     0.00042
    15.48336  2385.00000  2264.16963     0.00042
    15.49914  2369.00000  2262.02172     0.00042
    15.51492  2381.00000  2259.90246     0.00042
    15.53070  2345.00000  2257.82931     0.00043
    15.54648  2270.00000  2255.82672     0.00044
    15.56226  2309.00000  2253.91911     0.00043
    15.57804  2305.00000  2252.07620     0.00043
    15.59382  2304.00000  2250.18975     0.00043
    15.60960  2274.00000  2248.19672     0.00044
    15.62538  2292.00000  2246.13503     0.00044
    15.64116  2343.00000  2244.04942     0.00043
    15.65694  2314.00000  2241.96315     0.00043
    15.67272  2295.00000  2239.88207     0.00044
    15.68850  2308.00000  2237.80694     0.00043
    15.70428  2274.00000  2235.73799     0.00044
    15.72006  2237.00000  2233.67546     0.00045
    15.73584  2355.00000  2231.61948     0.00042
    15.75162  2231.00000  2229.57021     0.00045
    15.76740  2250.00000  2227.52818     0.00044
    15.78319  2292.00000  2225.49512     0.00044
    15.79897  2156.00000  2223.47551     0.00046
    15.81475  2280.00000  2221.47869     0.00044
    15.83053  2192.00000  2219.51910     0.00046
    15.84631  2243.00000  2217.61484     0.00045
    15.86209  2230.00000  2215.79102     0.00045
    15.87787  2258.00000  2214.07333     0.00044
    15.89365  2243.00000  2212.43555     0.00045
    15.90943  2281.00000  2210.77651     0.00044
    15.92521  2241.00000  2209.03774     0.00045
    15.94099  2153.00000  2207.25780     0.00046
    15.95677  2153.00000  2205.48275     0.00046
    15.97255  2229.00000  2203.73914     0.00045
    15.98833  2245.00000  2202.03800     0.00045
    16.00411  2222.00000  2200.38692     0.00045
    16.01989  2228.00000  2198.79503     0.00045
    16.03567  2320.00000  2197.27434     0.00043
    16.05145  2229.00000  2195.84133     0.00045
    16.06723  2210.00000  2194.51982     0.00045
    16.08301  2285.00000  2193.34656     0.00044
    16.09879  2186.00000  2192.38034     0.00046
    16.11457  2231.00000  2191.71395     0.00045
    16.13035  2315.00000  2191.48477     0.00043
    16.14613  2182.00000  2191.87542     0.00046
    16.16191  2221.00000  2193.09446     0.00045
    16.17770  2216.00000  2195.32348     0.00045
    16.19348  2259.00000  2198.61158     0.00044
    16.20926  2187.00000  2202.75145     0.00046
    16.22504  2189.00000  2207.28348     0.00046
    16.24082  2162.00000  2211.70872     0.00046
    16.25660  2203.00000  2215.71226     0.00045
    16.27238  2280.00000  2219.21719     0.00044
    16.28816  2247.00000  2222.35679     0.00045
    16.30394  2257.00000  2225.43435     0.00044
    16.31972  2291.00000  2228.85760     0.00044
    16.33550  2215.00000  2233.09446     0.00045
    16.35128  2225.00000  2238.69872     0.00045
    16.36706  2290.00000  2246.41768     0.00044
    16.38284  2182.00000  2257.40405     0.00046
    16.39862  2238.00000  2273.60367     0.00045
    16.41440  2312.00000  2298.41172     0.00043
    16.43018  2348.00000  2337.53443     0.00043
    16.44596  2384.00000  2399.47549     0.00042
    16.46174  2397.00000  2494.50828     0.00042
    16.47752  2588.00000  2631.39176     0.00039
    16.49330  2657.00000  2811.72226     0.00038
    16.50908  2839.00000  3020.54134     0.00035
    16.52486  3126.00000  3215.05970     0.00032
    16.54064  3301.00000  3330.31536     0.00030
    16.55642  3466.00000  3320.28265     0.00029
    16.57221  3406.00000  3195.95062     0.00029
    16.58799  3417.00000  3005.56631     0.00029
    16.60377  2961.00000  2796.41777     0.00034
    16.61955  2861.00000  2606.55937     0.00035
    16.63533  2571.00000  2459.48727     0.00039
    16.65111  2395.00000  2358.24088     0.00042
    16.66689  2352.00000  2292.41607     0.00043
    16.68267  2264.00000  2248.95339     0.00044
    16.69845  2248.00000  2218.13889     0.00044
    16.71423  2204.00000  2194.39603     0.00045
    16.73001  2136.00000  2175.03415     0.00047
    16.74579  2149.00000  2158.91699     0.00047
    16.76157  2123.00000  2145.52207     0.00047
    16.77735  2207.00000  2134.47722     0.00045
    16.79313  2143.00000  2125.42300     0.00047
    16.80891  2066.00000  2117.97253     0.00048
    16.82469  2075.00000  2111.73442     0.00048
    16.84047  2129.00000  2106.37325     0.00047
    16.85625  2134.00000  2101.64123     0.00047
    16.87203  2108.00000  2097.37109     0.00047
    16.88781  2096.00000  2093.45195     0.00048
    16.90359  2047.00000  2089.80795     0.00049
    16.91937  2060.00000  2086.38468     0.00049
    16.93515  2102.00000  2083.14144     0.00048
    16.95093  2059.00000  2080.04701     0.00049
    16.96672  2108.00000  2077.07725     0.00047
    16.98250  2080.00000  2074.21335     0.00048
    16.99828  1997.00000  2071.44021     0.00050
    17.01406  2067.00000  2068.74548     0.00048
    17.02984  2022.00000  2066.11905     0.00049
    17.04562  2017.00000  2063.55293     0.00050
    17.06140  2074.00000  2061.04116     0.00048
    17.07718  1971.00000  2058.57962     0.00051
    17.09296  2052.00000  2056.16476     0.00049
    17.10874  2066.00000  2053.79250     0.00048
    17.12452  2097.00000  2051.45812     0.00048
    17.14030  1972.00000  2049.15271     0.00051
    17.15608  2003.00000  2046.85835     0.00050
    17.17186  2032.00000  2044.55769     0.00049
    17.18764  2010.00000  2042.25241     0.00050
    17.20342  1942.00000  2039.95392     0.00051
    17.21920  1992.00000  2037.66040     0.00050
    17.23498  2049.00000  2035.35516     0.00049
    17.25076  1940.00000  2033.01329     0.00052
    17.26654  1921.00000  2030.61343     0.00052
    17.28232  2005.00000  2028.18766     0.00050
    17.29810  1961.00000  2025.83868     0.00051
    17.31388  1951.00000  2023.61957     0.00051
    17.32966  1950.00000  2021.48516     0.00051
    17.34544  1967.00000  2019.38756     0.00051
    17.36123  1966.00000  2017.30269     0.00051
    17.37701  2010.00000  2015.22459     0.00050
    17.39279  1925.00000  2013.15235     0.00052
    17.40857  1969.00000  2011.08495     0.00051
    17.42435  1931.00000  2009.01908     0.00052
    17.44013  1949.00000  2006.94682     0.00051
    17.45591  1997.00000  2004.85583     0.00050
    17.47169  1945.00000  2002.73098     0.00051
    17.48747  1998.00000  2000.55116     0.00050
    17.50325  2042.00000  1998.29657     0.00049
    17.51903  1917.00000  1996.00165     0.00052
    17.53481  2014.00000  1993.77410     0.00050
    17.55059  1934.00000  1991.67103     0.00052
    17.56637  1926.00000  1989.64821     0.00052
    17.58215  1951.00000  1987.65750     0.00051
    17.59793  1866.00000  1985.67468     0.00054
    17.61371  1896.00000  1983.69404     0.00053
    17.62949  1966.00000  1981.71520     0.00051
    17.64527  1875.00000  1979.73830     0.00053
    17.66105  1886.00000  1977.76353     0.00053
    17.67683  1827.00000  1975.79118     0.00055
    17.69261  1915.00000  1973.82159     0.00052
    17.70839  1988.00000  1971.85489     0.00050
    17.72417  1929.00000  1969.89076     0.00052
    17.73995  1867.00000  1967.92877     0.00054
    17.75574  1868.00000  1965.96895     0.00054
    17.77152  1850.00000  1964.01182     0.00054
    17.78730  1927.00000  1962.05854     0.00052
    17.80308  1860.00000  1960.11108     0.00054
    17.81886  1966.00000  1958.17143     0.00051
    17.83464  1911.00000  1956.24042     0.00052
    17.85042  1875.00000  1954.31756     0.00053
    17.86620  1987.00000  1952.39930     0.00050
    17.88198  1899.00000  1950.47372     0.00053
    17.89776  1890.00000  1948.52370     0.00053
    17.91354  1818.00000  1946.54729     0.00055
    17.92932  1925.00000  1944.56526     0.00052
    17.94510  1912.00000  1942.59544     0.00052
    17.96088  1939.00000  1940.63941     0.00052
    17.97666  1914.00000  1938.69232     0.00052
    17.99244  1843.00000  1936.75088     0.00054
    18.00822  1883.00000  1934.81366     0.00053
    18.02400  1930.00000  1932.87922     0.00052
    18.03978  1909.00000  1930.94665     0.00052
    18.05556  1829.00000  1929.01563     0.00055
    18.07134  1905.00000  1927.08616     0.00052
    18.08712  1860.00000  1925.15838     0.00054
    18.10290  1841.00000  1923.23242     0.00054
    18.11868  1810.00000  1921.30826     0.00055
    18.13446  1918.00000  1919.38582     0.00052
    18.15025  1899.00000  1917.46506     0.00053
    18.16603  1930.00000  1915.54595     0.00052
    18.18181  1857.00000  1913.62846     0.00054
    18.19759  1885.00000  1911.71260     0.00053
    18.21337  1901.00000  1909.79837     0.00053
    18.22915  1771.00000  1907.88576     0.00056
    18.24493  1810.00000  1905.97479     0.00055
    18.26071  1804.00000  1904.06547     0.00055
    18.27649  1854.00000  1902.15784     0.00054
    18.29227  1916.00000  1900.25194     0.00052
    18.30805  1834.00000  1898.34786     0.00055
    18.32383  1831.00000  1896.44581     0.00055
    18.33961  1785.00000  1894.54628     0.00056
    18.35539  1759.00000  1892.65019     0.00057
    18.37117  1859.00000  1890.75888     0.00054
    18.38695  1811.00000  1888.87422     0.00055
    18.40273  1775.00000  1886.99757     0.00056
    18.41851  1821.00000  1885.12575     0.00055
    18.43429  1835.00000  1883.25177     0.00054
    18.45007  1680.00000  1881.37367     0.00060
    18.46585  1739.00000  1879.49449     0.00058
    18.48163  1774.00000  1877.61696     0.00056
    18.49741  1733.00000  1875.74230     0.00058
    18.51319  1827.00000  1873.87106     0.00055
    18.52897  1794.00000  1872.00391     0.00056
    18.54476  1772.00000  1870.14205     0.00056
    18.56054  1787.00000  1868.28789     0.00056
    18.57632  1801.00000  1866.44615     0.00056
    18.59210  1823.00000  1864.62583     0.00055
    18.60788  1741.00000  1862.84326     0.00057
    18.62366  1735.00000  1861.12455     0.00058
    18.63944  1809.00000  1859.50374     0.00055
    18.65522  1810.00000  1858.01737     0.00055
    18.67100  1851.00000  1856.68575     0.00054
    18.68678  1801.00000  1855.48188     0.00056
    18.70256  1744.00000  1854.32394     0.00057
    18.71834  1720.00000  1853.09553     0.00058
    18.73412  1797.00000  1851.70803     0.00056
    18.74990  1839.00000  1850.15424     0.00054
    18.76568  1842.00000  1848.48931     0.00054
    18.78146  1703.00000  1846.78081     0.00059
    18.79724  1736.00000  1845.07647     0.00058
    18.81302  1789.00000  1843.40375     0.00056
    18.82880  1819.00000  1841.78533     0.00055
    18.84458  1801.00000  1840.25375     0.00056
    18.86036  1754.00000  1838.86912     0.00057
    18.87614  1829.00000  1837.75573     0.00055
    18.89192  1806.00000  1837.18496     0.00055
    18.90770  1779.00000  1837.73465     0.00056
    18.92348  1762.00000  1840.51569     0.00057
    18.93927  1807.00000  1847.37148     0.00055
    18.95505  1773.00000  1860.88494     0.00056
    18.97083  1778.00000  1883.66560     0.00056
    18.98661  1824.00000  1915.37070     0.00055
    19.00239  1851.00000  1948.05530     0.00054
    19.01817  1960.00000  1968.54785     0.00051
    19.03395  1978.00000  1965.83491     0.00051
    19.04973  1855.00000  1936.32563     0.00054
    19.06551  1918.00000  1892.39863     0.00052
    19.08129  1782.00000  1852.94190     0.00056
    19.09707  1777.00000  1827.47290     0.00056
    19.11285  1668.00000  1814.96707     0.00060
    19.12863  1726.00000  1809.31292     0.00058
    19.14441  1718.00000  1806.02461     0.00058
    19.16019  1735.00000  1803.30171     0.00058
    19.17597  1724.00000  1800.65791     0.00058
    19.19175  1762.00000  1797.98676     0.00057
    19.20753  1699.00000  1795.30986     0.00059
    19.22331  1754.00000  1792.71283     0.00057
    19.23909  1776.00000  1790.29385     0.00056
    19.25487  1735.00000  1788.09034     0.00058
    19.27065  1707.00000  1786.06351     0.00059
    19.28643  1753.00000  1784.14606     0.00057
    19.30221  1656.00000  1782.28473     0.00060
    19.31799  1687.00000  1780.45647     0.00059
    19.33378  1699.00000  1778.65862     0.00059
    19.34956  1715.00000  1776.89845     0.00058
    19.36534  1713.00000  1775.18759     0.00058
    19.38112  1701.00000  1773.53533     0.00059
    19.39690  1629.00000  1771.94075     0.00061
    19.41268  1684.00000  1770.38748     0.00059
    19.42846  1750.00000  1768.84327     0.00057
    19.44424  1706.00000  1767.27743     0.00059
    19.46002  1736.00000  1765.67978     0.00058
    19.47580  1742.00000  1764.05381     0.00057
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