data_1
_audit_creation_date               2023-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2019/2'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C22 H19 Br S2'
_chemical_formula_sum              'C22 H19 Br S2'
_chemical_formula_weight           427.40
_chemical_melting_point            ?
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'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     13.4017(2)
_cell_length_b                     5.92106(11)
_cell_length_c                     24.3917(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90.1424(14)
_cell_angle_gamma                  90
_cell_volume                       1935.53(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8131
_cell_measurement_temperature      149.99(10)
_cell_measurement_theta_max        73.4510
_cell_measurement_theta_min        3.7850
_shelx_estimated_absorpt_T_max     0.867
_shelx_estimated_absorpt_T_min     0.591
_exptl_absorpt_coefficient_mu      4.904
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.61991
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.467
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               872
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.05
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0221
_diffrn_reflns_av_unetI/netI       0.0204
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         16
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -4
_diffrn_reflns_limit_l_max         28
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              11318
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          67.053
_diffrn_reflns_theta_max           67.053
_diffrn_reflns_theta_min           3.624
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -62.00 -22.00   0.50    0.50    --   -1.00 -20.00 114.00   80
  2  \w   -162.00-137.00   0.50    0.50    -- -100.10 -20.00 114.00   50
  3  \w    -87.00 -62.00   0.50    0.50    -- -100.10  20.00 -80.00   50
  4  \w    -85.00  14.00   0.50    0.50    --    1.00 -72.00 -90.00  198
  5  \w     -8.00  17.00   0.50    0.50    --    5.00  19.00  30.00   50
  6  \w     25.00  50.00   0.50    0.50    --    5.00  19.00  30.00   50
  7  \w   -122.00 -92.00   0.50    0.50    -- -100.10 -19.00  60.00   60
  8  \w   -100.00 -12.00   0.50    0.50    -- -100.10  38.00 150.00  176
  9  \w   -113.00 -88.00   0.50    0.50    -- -100.10  72.00  60.00   50
 10  \w   -109.00 -45.00   0.50    0.50    -- -100.10  72.00  90.00  128
 11  \w   -185.00 -87.00   0.50    0.50    -- -100.10 -19.00-180.00  196
 12  \w   -153.00-127.00   0.50    0.50    -- -100.10 -19.00  60.00   52
 13  \w    -86.00 -32.00   0.50    0.50    -- -100.10  57.00  60.00  108
 14  \w      4.00  30.00   0.50    0.50    --    1.00  72.00  30.00   52
 15  \w    -69.00   2.00   0.50    0.50    --    1.00 -72.00-150.00  142
 16  \w   -112.00 -75.00   0.50    0.50    -- -100.10  72.00 -30.00   74
 17  \w   -123.00 -97.00   0.50    0.50    -- -100.10 -19.00 -60.00   52
 18  \w   -139.00-113.00   0.50    0.50    -- -100.10 -19.00-150.00   52
 19  \w   -186.00-160.00   0.50    0.50    -- -100.10 -19.00 -60.00   52
 20  \w   -150.00-124.00   0.50    0.50    -- -100.10 -19.00 -60.00   52
 21  \w    -62.00 -13.00   0.50    0.50    -- -100.10  72.00 -30.00   98
 22  \w   -188.00-162.00   0.50    0.50    -- -100.10 -19.00-150.00   52
 23  \w    -72.00 -12.00   0.50    0.50    -- -100.10  72.00-120.00  120
 24  \w    -60.00 -34.00   0.50    0.50    -- -100.10  38.00   0.00   52
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method         '\w scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0380798000
_diffrn_orient_matrix_UB_12        0.0687187000
_diffrn_orient_matrix_UB_13        -0.0571506000
_diffrn_orient_matrix_UB_21        -0.1084533000
_diffrn_orient_matrix_UB_22        0.0196710000
_diffrn_orient_matrix_UB_23        -0.0205417000
_diffrn_orient_matrix_UB_31        -0.0018877000
_diffrn_orient_matrix_UB_32        0.2501936000
_diffrn_orient_matrix_UB_33        0.0173165000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3219
_reflns_number_total               3435
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2\s(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           1.263
_refine_diff_density_min           -0.864
_refine_diff_density_rms           0.076
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.074
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       228
_refine_ls_number_reflns           3435
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0357
_refine_ls_R_factor_gt             0.0342
_refine_ls_restrained_S_all        1.074
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+2.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0887
_refine_ls_wR_factor_ref           0.0897
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Br1 Br 0.33253(2) 0.76558(5) 0.11459(2) 0.04576(12) Uani 1 1 d . . . . .
 S1 S 0.39475(5) 0.81635(12) 0.46969(3) 0.03736(17) Uani 1 1 d . . . . .
 S2 S 0.49015(4) 1.14778(10) 0.38354(2) 0.03127(15) Uani 1 1 d . . . . .
 C1 C 0.20258(19) 0.7105(4) 0.50033(10) 0.0336(5) Uani 1 1 d . . . . .
 H1 H 0.185538 0.852576 0.487009 0.040 Uiso 1 1 calc R U . . .
 C2 C 0.13039(18) 0.5758(5) 0.52428(10) 0.0334(5) Uani 1 1 d . . . . .
 H2 H 0.065298 0.628843 0.527184 0.040 Uiso 1 1 calc R U . . .
 C3 C 0.15409(19) 0.3619(4) 0.54407(9) 0.0328(5) Uani 1 1 d . . . . .
 C4 C 0.2520(2) 0.2881(4) 0.53934(10) 0.0357(6) Uani 1 1 d . . . . .
 H4 H 0.269073 0.145864 0.552543 0.043 Uiso 1 1 calc R U . . .
 C5 C 0.32481(19) 0.4215(5) 0.51535(10) 0.0354(6) Uani 1 1 d . . . . .
 H5 H 0.389817 0.368225 0.512204 0.042 Uiso 1 1 calc R U . . .
 C6 C 0.30037(18) 0.6347(4) 0.49610(9) 0.0312(5) Uani 1 1 d . . . . .
 C7 C 0.0751(2) 0.2154(5) 0.56997(13) 0.0497(7) Uani 1 1 d . . . . .
 H7A H 0.035049 0.305214 0.594196 0.075 Uiso 1 1 calc R U . . .
 H7B H 0.106449 0.096126 0.590346 0.075 Uiso 1 1 calc R U . . .
 H7C H 0.033529 0.151698 0.541837 0.075 Uiso 1 1 calc R U . . .
 C8 C 0.37123(17) 0.7928(4) 0.39980(10) 0.0299(5) Uani 1 1 d . . . . .
 H8 H 0.324280 0.686734 0.388507 0.036 Uiso 1 1 calc R U . . .
 C9 C 0.41627(16) 0.9173(4) 0.36092(9) 0.0276(5) Uani 1 1 d . . . . .
 C10 C 0.39841(15) 0.8800(4) 0.30171(9) 0.0259(5) Uani 1 1 d . . . . .
 C11 C 0.41899(16) 1.0477(4) 0.26280(10) 0.0296(5) Uani 1 1 d . . . . .
 H11 H 0.445914 1.184561 0.274247 0.035 Uiso 1 1 calc R U . . .
 C12 C 0.39991(17) 1.0131(4) 0.20747(10) 0.0325(5) Uani 1 1 d . . . . .
 H12 H 0.414219 1.125737 0.182108 0.039 Uiso 1 1 calc R U . . .
 C13 C 0.35963(17) 0.8108(4) 0.19037(10) 0.0302(5) Uani 1 1 d . . . . .
 C14 C 0.33996(16) 0.6397(4) 0.22764(10) 0.0294(5) Uani 1 1 d . . . . .
 H14 H 0.313099 0.503334 0.215794 0.035 Uiso 1 1 calc R U . . .
 C15 C 0.36068(16) 0.6739(4) 0.28255(10) 0.0287(5) Uani 1 1 d . . . . .
 H15 H 0.349301 0.557461 0.307335 0.034 Uiso 1 1 calc R U . . .
 C16 C 0.60934(16) 1.0929(4) 0.35497(9) 0.0241(4) Uani 1 1 d . . . . .
 C17 C 0.67903(19) 1.2672(4) 0.35745(10) 0.0298(5) Uani 1 1 d . . . . .
 H17 H 0.661908 1.404828 0.373187 0.036 Uiso 1 1 calc R U . . .
 C18 C 0.77414(18) 1.2349(4) 0.33638(10) 0.0328(5) Uani 1 1 d . . . . .
 H18 H 0.820550 1.351294 0.338830 0.039 Uiso 1 1 calc R U . . .
 C19 C 0.80151(17) 1.0330(4) 0.31175(9) 0.0299(5) Uani 1 1 d . . . . .
 C20 C 0.73135(17) 0.8609(4) 0.31014(9) 0.0293(5) Uani 1 1 d . . . . .
 H20 H 0.748378 0.723565 0.294206 0.035 Uiso 1 1 calc R U . . .
 C21 C 0.63631(17) 0.8884(4) 0.33172(9) 0.0273(5) Uani 1 1 d . . . . .
 H21 H 0.590862 0.769819 0.330563 0.033 Uiso 1 1 calc R U . . .
 C22 C 0.90383(19) 1.0015(6) 0.28723(11) 0.0438(7) Uani 1 1 d . . . . .
 H22A H 0.949594 0.953963 0.315279 0.066 Uiso 1 1 calc R U . . .
 H22B H 0.926202 1.141806 0.271815 0.066 Uiso 1 1 calc R U . . .
 H22C H 0.900790 0.888798 0.258985 0.066 Uiso 1 1 calc R U . . .

loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 Br1 0.0546(2) 0.0522(2) 0.03040(17) 0.00038(12) -0.00580(13) -0.00225(13)
 S1 0.0378(3) 0.0455(4) 0.0288(3) -0.0034(3) 0.0014(2) -0.0112(3)
 S2 0.0320(3) 0.0280(3) 0.0338(3) -0.0080(2) 0.0075(2) -0.0018(2)
 C1 0.0383(13) 0.0333(13) 0.0291(12) 0.0035(10) -0.0029(10) -0.0005(11)
 C2 0.0326(12) 0.0403(14) 0.0274(12) 0.0028(11) -0.0017(9) -0.0012(11)
 C3 0.0394(13) 0.0380(14) 0.0211(11) 0.0049(10) -0.0048(9) -0.0061(11)
 C4 0.0458(14) 0.0311(13) 0.0301(13) 0.0006(10) -0.0054(11) -0.0008(11)
 C5 0.0359(13) 0.0380(14) 0.0324(13) -0.0052(11) 0.0005(10) 0.0022(11)
 C6 0.0370(13) 0.0358(14) 0.0208(11) -0.0030(10) 0.0005(9) -0.0053(10)
 C7 0.0460(16) 0.0548(19) 0.0483(17) 0.0232(14) 0.0004(13) -0.0068(14)
 C8 0.0264(11) 0.0334(13) 0.0299(12) -0.0013(10) 0.0007(9) -0.0013(10)
 C9 0.0241(11) 0.0275(12) 0.0314(12) -0.0009(10) 0.0029(9) 0.0011(9)
 C10 0.0198(10) 0.0278(12) 0.0302(12) 0.0010(10) 0.0021(8) 0.0030(9)
 C11 0.0260(11) 0.0276(12) 0.0351(12) 0.0017(10) 0.0019(9) -0.0018(9)
 C12 0.0306(12) 0.0326(13) 0.0343(13) 0.0073(10) 0.0022(10) 0.0001(10)
 C13 0.0256(11) 0.0362(13) 0.0287(12) 0.0002(10) -0.0002(9) 0.0038(10)
 C14 0.0245(11) 0.0295(13) 0.0342(12) -0.0029(10) 0.0007(9) -0.0010(9)
 C15 0.0259(11) 0.0285(12) 0.0318(12) 0.0034(10) 0.0029(9) 0.0005(9)
 C16 0.0270(11) 0.0250(11) 0.0202(10) -0.0002(9) -0.0021(8) -0.0007(9)
 C17 0.0378(13) 0.0240(12) 0.0277(12) -0.0026(9) -0.0024(10) -0.0032(10)
 C18 0.0306(12) 0.0356(14) 0.0321(13) 0.0041(10) -0.0039(10) -0.0106(10)
 C19 0.0261(11) 0.0393(14) 0.0241(11) 0.0061(10) -0.0043(9) 0.0012(10)
 C20 0.0306(12) 0.0294(13) 0.0279(11) -0.0039(9) -0.0039(9) 0.0055(10)
 C21 0.0269(11) 0.0245(12) 0.0303(11) -0.0019(9) -0.0039(9) -0.0015(9)
 C22 0.0299(13) 0.0608(19) 0.0408(14) 0.0094(13) 0.0017(11) 0.0045(12)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Br1 C13 1.902(2) . ?
 S1 C6 1.782(3) . ?
 S1 C8 1.738(2) . ?
 S2 C9 1.773(2) . ?
 S2 C16 1.774(2) . ?
 C1 H1 0.9300 . ?
 C1 C2 1.384(4) . ?
 C1 C6 1.389(4) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.392(4) . ?
 C3 C4 1.388(4) . ?
 C3 C7 1.509(4) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.387(4) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.385(4) . ?
 C7 H7A 0.9600 . ?
 C7 H7B 0.9600 . ?
 C7 H7C 0.9600 . ?
 C8 H8 0.9300 . ?
 C8 C9 1.346(3) . ?
 C9 C10 1.480(3) . ?
 C10 C11 1.401(3) . ?
 C10 C15 1.401(3) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.388(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.378(4) . ?
 C13 C14 1.387(4) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.382(3) . ?
 C15 H15 0.9300 . ?
 C16 C17 1.393(3) . ?
 C16 C21 1.385(3) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.389(4) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.388(4) . ?
 C19 C20 1.387(3) . ?
 C19 C22 1.509(3) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.389(3) . ?
 C21 H21 0.9300 . ?
 C22 H22A 0.9600 . ?
 C22 H22B 0.9600 . ?
 C22 H22C 0.9600 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C8 S1 C6 100.30(11) . . ?
 C9 S2 C16 103.86(10) . . ?
 C2 C1 H1 119.8 . . ?
 C2 C1 C6 120.4(2) . . ?
 C6 C1 H1 119.8 . . ?
 C1 C2 H2 119.6 . . ?
 C1 C2 C3 120.8(2) . . ?
 C3 C2 H2 119.6 . . ?
 C2 C3 C7 120.6(2) . . ?
 C4 C3 C2 118.2(2) . . ?
 C4 C3 C7 121.2(2) . . ?
 C3 C4 H4 119.3 . . ?
 C5 C4 C3 121.5(2) . . ?
 C5 C4 H4 119.3 . . ?
 C4 C5 H5 120.1 . . ?
 C6 C5 C4 119.7(2) . . ?
 C6 C5 H5 120.1 . . ?
 C1 C6 S1 120.1(2) . . ?
 C5 C6 S1 120.3(2) . . ?
 C5 C6 C1 119.4(2) . . ?
 C3 C7 H7A 109.5 . . ?
 C3 C7 H7B 109.5 . . ?
 C3 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 S1 C8 H8 117.8 . . ?
 C9 C8 S1 124.5(2) . . ?
 C9 C8 H8 117.8 . . ?
 C8 C9 S2 116.98(18) . . ?
 C8 C9 C10 122.3(2) . . ?
 C10 C9 S2 120.49(17) . . ?
 C11 C10 C9 121.6(2) . . ?
 C15 C10 C9 120.9(2) . . ?
 C15 C10 C11 117.6(2) . . ?
 C10 C11 H11 119.4 . . ?
 C12 C11 C10 121.2(2) . . ?
 C12 C11 H11 119.4 . . ?
 C11 C12 H12 120.2 . . ?
 C13 C12 C11 119.6(2) . . ?
 C13 C12 H12 120.2 . . ?
 C12 C13 Br1 119.37(19) . . ?
 C12 C13 C14 120.8(2) . . ?
 C14 C13 Br1 119.87(19) . . ?
 C13 C14 H14 120.3 . . ?
 C15 C14 C13 119.4(2) . . ?
 C15 C14 H14 120.3 . . ?
 C10 C15 H15 119.3 . . ?
 C14 C15 C10 121.5(2) . . ?
 C14 C15 H15 119.3 . . ?
 C17 C16 S2 116.85(18) . . ?
 C21 C16 S2 123.83(18) . . ?
 C21 C16 C17 119.3(2) . . ?
 C16 C17 H17 120.1 . . ?
 C18 C17 C16 119.9(2) . . ?
 C18 C17 H17 120.1 . . ?
 C17 C18 H18 119.3 . . ?
 C19 C18 C17 121.5(2) . . ?
 C19 C18 H18 119.3 . . ?
 C18 C19 C22 121.3(2) . . ?
 C20 C19 C18 117.7(2) . . ?
 C20 C19 C22 121.0(2) . . ?
 C19 C20 H20 119.2 . . ?
 C19 C20 C21 121.7(2) . . ?
 C21 C20 H20 119.2 . . ?
 C16 C21 C20 119.9(2) . . ?
 C16 C21 H21 120.1 . . ?
 C20 C21 H21 120.1 . . ?
 C19 C22 H22A 109.5 . . ?
 C19 C22 H22B 109.5 . . ?
 C19 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?

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
 Br1 C13 C14 C15 179.51(17) . . . . ?
 S1 C8 C9 S2 -9.8(3) . . . . ?
 S1 C8 C9 C10 175.84(17) . . . . ?
 S2 C9 C10 C11 -14.5(3) . . . . ?
 S2 C9 C10 C15 165.09(17) . . . . ?
 S2 C16 C17 C18 179.33(19) . . . . ?
 S2 C16 C21 C20 179.78(17) . . . . ?
 C1 C2 C3 C4 0.3(4) . . . . ?
 C1 C2 C3 C7 -179.8(2) . . . . ?
 C2 C1 C6 S1 -175.54(19) . . . . ?
 C2 C1 C6 C5 0.9(4) . . . . ?
 C2 C3 C4 C5 -0.4(4) . . . . ?
 C3 C4 C5 C6 0.7(4) . . . . ?
 C4 C5 C6 S1 175.46(19) . . . . ?
 C4 C5 C6 C1 -1.0(4) . . . . ?
 C6 S1 C8 C9 172.8(2) . . . . ?
 C6 C1 C2 C3 -0.6(4) . . . . ?
 C7 C3 C4 C5 179.7(3) . . . . ?
 C8 S1 C6 C1 -79.2(2) . . . . ?
 C8 S1 C6 C5 104.4(2) . . . . ?
 C8 C9 C10 C11 159.7(2) . . . . ?
 C8 C9 C10 C15 -20.7(3) . . . . ?
 C9 S2 C16 C17 168.62(18) . . . . ?
 C9 S2 C16 C21 -12.5(2) . . . . ?
 C9 C10 C11 C12 -178.5(2) . . . . ?
 C9 C10 C15 C14 177.4(2) . . . . ?
 C10 C11 C12 C13 0.3(3) . . . . ?
 C11 C10 C15 C14 -2.9(3) . . . . ?
 C11 C12 C13 Br1 179.43(17) . . . . ?
 C11 C12 C13 C14 -1.4(3) . . . . ?
 C12 C13 C14 C15 0.3(3) . . . . ?
 C13 C14 C15 C10 1.9(3) . . . . ?
 C15 C10 C11 C12 1.9(3) . . . . ?
 C16 S2 C9 C8 123.19(19) . . . . ?
 C16 S2 C9 C10 -62.32(19) . . . . ?
 C16 C17 C18 C19 1.2(4) . . . . ?
 C17 C16 C21 C20 -1.4(3) . . . . ?
 C17 C18 C19 C20 -1.7(4) . . . . ?
 C17 C18 C19 C22 177.9(2) . . . . ?
 C18 C19 C20 C21 0.7(3) . . . . ?
 C19 C20 C21 C16 0.8(3) . . . . ?
 C21 C16 C17 C18 0.4(3) . . . . ?
 C22 C19 C20 C21 -178.9(2) . . . . ?

_shelx_res_file
;
TITL 1_a.res in P2(1)/n
    1.res
    created by SHELXL-2019/2 at 10:36:02 on 29-Mar-2023
REM Old TITL 1 in P21/n #14
REM SHELXT solution in P2(1)/n: R1 0.247, Rweak 0.020, Alpha 0.017
REM <I/s> 0.601 for 358 systematic absences, Orientation as input
REM Formula found by SHELXT: C22 O2 Br
CELL 1.54184 13.401735 5.921057 24.391702 90 90.1424 90
ZERR 4 0.000201 0.000105 0.000382 0 0.0014 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Br S
UNIT 88 76 4 8

L.S. 20 0 0
PLAN  4
SIZE 0.03 0.05 0.12
TEMP 150
CONF
BOND
list 4
fmap 2 53
acta
MORE -1
HTAB
BOND $H
SHEL 999 0.837
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.041400    2.189200
FVAR       4.30368
BR1   3    0.332531    0.765576    0.114585    11.00000    0.05462    0.05223 =
         0.03040    0.00038   -0.00580   -0.00225
S1    4    0.394752    0.816349    0.469688    11.00000    0.03779    0.04551 =
         0.02878   -0.00336    0.00139   -0.01119
S2    4    0.490148    1.147776    0.383541    11.00000    0.03204    0.02798 =
         0.03383   -0.00799    0.00751   -0.00181
C1    1    0.202583    0.710524    0.500334    11.00000    0.03830    0.03332 =
         0.02906    0.00345   -0.00292   -0.00047
AFIX  43
H1    2    0.185538    0.852576    0.487009    11.00000   -1.20000
AFIX   0
C2    1    0.130389    0.575805    0.524283    11.00000    0.03258    0.04034 =
         0.02735    0.00278   -0.00171   -0.00118
AFIX  43
H2    2    0.065298    0.628843    0.527184    11.00000   -1.20000
AFIX   0
C3    1    0.154087    0.361941    0.544066    11.00000    0.03936    0.03799 =
         0.02112    0.00491   -0.00483   -0.00615
C4    1    0.251961    0.288060    0.539335    11.00000    0.04581    0.03111 =
         0.03011    0.00055   -0.00544   -0.00080
AFIX  43
H4    2    0.269073    0.145864    0.552543    11.00000   -1.20000
AFIX   0
C5    1    0.324811    0.421550    0.515352    11.00000    0.03586    0.03796 =
         0.03235   -0.00519    0.00048    0.00220
AFIX  43
H5    2    0.389817    0.368225    0.512204    11.00000   -1.20000
AFIX   0
C6    1    0.300370    0.634668    0.496097    11.00000    0.03698    0.03577 =
         0.02082   -0.00304    0.00051   -0.00531
C7    1    0.075098    0.215426    0.569966    11.00000    0.04599    0.05481 =
         0.04828    0.02322    0.00041   -0.00679
AFIX 137
H7A   2    0.035049    0.305214    0.594196    11.00000   -1.50000
H7B   2    0.106449    0.096126    0.590346    11.00000   -1.50000
H7C   2    0.033529    0.151698    0.541837    11.00000   -1.50000
AFIX   0
C8    1    0.371225    0.792752    0.399801    11.00000    0.02641    0.03337 =
         0.02986   -0.00125    0.00070   -0.00126
AFIX  43
H8    2    0.324280    0.686734    0.388507    11.00000   -1.20000
AFIX   0
C9    1    0.416269    0.917341    0.360923    11.00000    0.02409    0.02748 =
         0.03137   -0.00091    0.00289    0.00112
C10   1    0.398409    0.879998    0.301709    11.00000    0.01975    0.02778 =
         0.03024    0.00096    0.00209    0.00304
C11   1    0.418986    1.047652    0.262795    11.00000    0.02599    0.02763 =
         0.03507    0.00169    0.00189   -0.00176
AFIX  43
H11   2    0.445914    1.184561    0.274247    11.00000   -1.20000
AFIX   0
C12   1    0.399909    1.013095    0.207470    11.00000    0.03056    0.03258 =
         0.03431    0.00726    0.00221    0.00014
AFIX  43
H12   2    0.414219    1.125737    0.182108    11.00000   -1.20000
AFIX   0
C13   1    0.359632    0.810824    0.190366    11.00000    0.02555    0.03624 =
         0.02872    0.00019   -0.00015    0.00379
C14   1    0.339965    0.639744    0.227635    11.00000    0.02450    0.02946 =
         0.03423   -0.00289    0.00070   -0.00096
AFIX  43
H14   2    0.313099    0.503334    0.215794    11.00000   -1.20000
AFIX   0
C15   1    0.360676    0.673931    0.282546    11.00000    0.02587    0.02847 =
         0.03179    0.00337    0.00289    0.00054
AFIX  43
H15   2    0.349301    0.557461    0.307335    11.00000   -1.20000
AFIX   0
C16   1    0.609345    1.092945    0.354970    11.00000    0.02704    0.02504 =
         0.02021   -0.00021   -0.00207   -0.00069
C17   1    0.679035    1.267163    0.357449    11.00000    0.03780    0.02401 =
         0.02768   -0.00259   -0.00244   -0.00316
AFIX  43
H17   2    0.661908    1.404828    0.373187    11.00000   -1.20000
AFIX   0
C18   1    0.774144    1.234930    0.336378    11.00000    0.03058    0.03559 =
         0.03213    0.00407   -0.00387   -0.01055
AFIX  43
H18   2    0.820550    1.351294    0.338830    11.00000   -1.20000
AFIX   0
C19   1    0.801511    1.033014    0.311747    11.00000    0.02614    0.03929 =
         0.02412    0.00606   -0.00426    0.00115
C20   1    0.731349    0.860908    0.310140    11.00000    0.03060    0.02943 =
         0.02794   -0.00387   -0.00390    0.00549
AFIX  43
H20   2    0.748378    0.723565    0.294206    11.00000   -1.20000
AFIX   0
C21   1    0.636308    0.888432    0.331719    11.00000    0.02695    0.02450 =
         0.03034   -0.00194   -0.00386   -0.00153
AFIX  43
H21   2    0.590862    0.769819    0.330563    11.00000   -1.20000
AFIX   0
C22   1    0.903830    1.001532    0.287226    11.00000    0.02991    0.06078 =
         0.04078    0.00937    0.00171    0.00452
AFIX 137
H22A  2    0.949594    0.953963    0.315279    11.00000   -1.50000
H22B  2    0.926202    1.141806    0.271815    11.00000   -1.50000
H22C  2    0.900790    0.888798    0.258985    11.00000   -1.50000
AFIX   0
HKLF 4




REM  1_a.res in P2(1)/n
REM wR2 = 0.0897, GooF = S = 1.074, Restrained GooF = 1.074 for all data
REM R1 = 0.0342 for 3219 Fo > 4sig(Fo) and 0.0357 for all 3435 data
REM 228 parameters refined using 0 restraints

END

WGHT      0.0414      2.1892

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  1.263,  deepest hole -0.864,  1-sigma level  0.076
Q1    1   0.3766  0.6642  0.1203  11.00000  0.05    1.26
Q2    1   0.2956  0.6335  0.3994  11.00000  0.05    0.72
Q3    1   0.9584  1.1054  0.3176  11.00000  0.05    0.24
Q4    1   0.0822  0.2661  0.6185  11.00000  0.05    0.24
;
_shelx_res_checksum                24890
_shelx_hkl_file
;
   0   0   2 4352.40 116.967   4
   0   0   3 3.72720 13.0989   4
   0   0   4 44965.9 1142.96   4
   0   0   5 6.88874 19.7819   4
   0   0   6 100150. 2535.26   4
   0   0   7 43.6130 24.0880   4
   0   0   8 265910. 6696.79   4
   0   0   9-4.22630 20.9878   4
   0   0  10 211288. 5339.45   4
   0   0  11-3.95048 21.1481   4
   0   0 -12 307110. 7667.69  14
   0   0  12 314678. 7667.67   4
   0   0 -12 302296. 7685.06   6
   0   0  13 3.12157 17.8565   4
   0   0 -13 9.90309 23.1266  14
   0   0 -14 133488. 3435.04  14
   0   0  14 135888. 3508.60  12
   0   0 -15 21.4507 53.2461  18
   0   0  15 53.6339 62.1851  12
   0   0  15 52.1838 46.3969  23
   0   0  16 8912.23 325.419  23
   0   0 -16 9137.38 371.954  18
   0   0  16 8486.06 359.447  12
   0   0 -17 40.0592 74.0587  11
   0   0 -17 46.6904 62.3360  18
   0   0  17 23.4411 45.0508  23
   0   0 -18 39632.1 1189.32  18
   0   0 -18 38883.4 1209.45  11
   0   0 -19-20.3310 86.6825  11
   0   0 -19 12.2760 71.2461  18
   0   0 -20 9853.86 433.047  18
   0   0 -20 9066.04 441.427  11
   0   0 -21 61.6911 82.9079  18
   0   0 -21 7.64133 89.3314  11
   0   0 -22 62106.4 1858.07  11
   0   0 -22 62964.8 1828.54  18
   0   0 -23-42.4143 85.4976  18
   0   0 -23 71.7500 106.086  11
   0   0 -24 578.581 134.789  11
   0   0 -24 467.469 114.775  18
   0   0 -25 74.4375 108.327  11
   0   0 -26 66934.2 1933.20  11
   0   0 -27-18.3072 85.5053  11
   0   0 -28 9193.87 389.684  11
   0   0 -29 24.5173 56.6933  11
   0   0 -30 3521.77 170.781  11
   0   1   0 28.4994 15.8604   5
   0   1  -1 6816.12 191.242   6
   0   1  -1 7038.07 181.568   1
   0  -1   1 6782.30 198.381  14
   0  -1  -1 6958.02 181.361   6
   0   1  -2 211350. 5277.58   6
   0  -1  -2 208330. 5277.05   4
   0  -1  -3 338561. 8122.62  15
   0   1  -3 334067. 8122.17   6
   0  -1  -4 70424.8 1705.45  15
   0   1  -4 64372.4 1702.26   6
   0   1   4 67616.1 1694.65   4
   0  -1  -4 65421.7 1692.89   4
   0   1  -5 3845.88 130.184  14
   0  -1   5 4121.03 138.287  15
   0   1   5 3806.20 128.642  15
   0   1  -5 3429.21 124.338   6
   0  -1  -5 3914.07 130.077  15
   0  -1  -5 3580.37 112.643   4
   0   1   5 3880.46 117.648   4
   0  -1  -6 852298. 21493.5  15
   0   1   6 848985. 21477.0   4
   0   1   6 896296. 21493.7  15
   0  -1  -6 882752. 21472.6   4
   0   1  -6 818170. 21491.5  14
   0  -1   6 806891. 21497.2  15
   0   1  -6 865685. 21489.4   6
   0   1   7 11330.4 320.719  15
   0  -1  -7 10936.1 319.457  15
   0   1  -7 10617.5 316.905   6
   0  -1   7 11139.2 326.444  15
   0  -1  -7 11018.9 296.364   4
   0   1   7 11518.5 303.314   4
   0  -1  -8 126431. 3213.19  15
   0  -1   8 122311. 3214.65  15
   0  -1  -8 131995. 3184.12   4
   0   1  -8 118957. 3207.16   6
   0   1   8 123706. 3212.40  15
   0   1  -8 122440. 3206.08  14
   0   1   8 128923. 3189.15   4
   0  -1  -9 385.952 31.6698   4
   0   1   9 456.419 36.4001   4
   0   1  -9 375.149 47.9503   6
   0  -1  -9 420.655 48.9400  15
   0   1  -9 373.392 43.2618  14
   0  -1   9 379.654 46.6690  15
   0  -1   9 419.246 46.0873   4
   0   1   9 387.661 48.0052  15
   0   1  10 94927.1 2391.19  15
   0   1  10 92250.3 2353.96   4
   0  -1  10 90854.9 2373.64   4
   0   1 -10 90344.3 2374.87  14
   0  -1  10 92269.5 2391.53  15
   0  -1 -10 94563.2 2390.80  15
   0  -1 -11 12630.1 400.545  15
   0   1 -11 12612.8 388.082  14
   0   1  11 13237.9 367.523   4
   0   1  11 13329.4 403.752  15
   0  -1  11 13012.9 403.810  15
   0  -1  11 12733.9 385.108   4
   0  -1 -12 7959.84 252.483   6
   0  -1  12 8233.74 258.985   4
   0  -1 -12 7260.76 271.657  15
   0  -1  12 7225.22 268.176  15
   0   1  12 7505.25 271.251  15
   0   1  12 7839.48 234.758   4
   0   1 -12 7023.82 253.822  14
   0   1 -13 1757.17 100.806  14
   0  -1  13 1572.65 94.3798   4
   0   1  13 2010.49 144.058  16
   0  -1  13 1874.92 113.769  15
   0  -1 -13 1807.03 99.4192   6
   0  -1  13 1762.86 131.183  12
   0   1  13 2038.86 120.226  15
   0   1  14 61426.5 1764.35  16
   0   1 -14 63244.8 1749.23   8
   0   1  14 69686.1 1737.65  23
   0  -1  14 60663.1 1675.48   4
   0  -1  14 66559.9 1753.80  12
   0  -1  15 2425.27 168.219  12
   0   1  15 2449.09 152.989  23
   0   1 -15 2657.60 183.273  11
   0  -1 -15 2655.09 162.015  18
   0  -1  16 94617.2 2530.42  12
   0  -1 -16 94455.5 2511.61  18
   0   1 -16 95385.9 2561.96  11
   0   1  16 91203.9 2493.72  23
   0   1 -17 523.980 111.461  11
   0  -1  17 352.356 98.3476  12
   0   1 -17 481.919 109.591  18
   0  -1 -17 403.807 92.8338  11
   0   1  17 514.625 86.8406  23
   0  -1 -17 511.514 88.4364  18
   0  -1 -18 47628.4 1387.47  18
   0  -1 -18 47750.8 1414.84  11
   0   1 -18 47130.2 1438.01  11
   0   1 -18 47887.7 1432.60  18
   0   1  18 48538.3 1365.62  23
   0  -1 -19 8702.25 404.294  11
   0   1  19 8471.56 356.401  23
   0  -1 -19 8559.04 379.247  18
   0   1 -19 8919.56 417.594  18
   0   1 -19 8790.00 424.586  11
   0   1 -20 82421.0 2396.15  11
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   2   7  -8 4170.42 195.772   9
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   2   7  -6 323.767 68.0676  10
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   2   7  -1 2568.10 147.280   9
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   3   0 -29 29279.9 853.696  11
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   3   0 -27 17758.3 627.167  11
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   3   0 -23 34284.0 1139.71  11
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   3   0 -18 98.6674 89.1121  11
   3   0 -17 185118. 4887.85  11
   3   0 -16-21.8354 66.4557  18
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   3   0 -14 5.15602 63.1765  11
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   3   0  -6 22.2975 34.4020   5
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   3   0  -5 162928. 4182.89   5
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   3   0  -2 11.0084 20.3658   4
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   3   0  -1 566920. 14380.4   4
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   3   0   0 21.5765 21.5354   4
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   3   0   7 37812.3 1002.73  15
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   3   0   8 15.7030 23.6053  15
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   3   0   9 209825. 5158.21   4
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   3   0   9 198887. 5146.01  15
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   3   0  10-7.67890 30.3695   4
   3   0  10 45.6292 28.1381  15
   3   0  11 98465.3 2573.38   4
   3   0  11 98215.6 2566.17  15
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   3   0  12 32.4009 29.5150  15
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   3   0  12-4.60407 32.0969   4
   3   0  13 282961. 7375.64   4
   3   0  13 298554. 7378.61  15
   3   0  14 12.8660 61.5510  12
   3   0  14 46.2760 56.8918  16
   3   0  15 1438.45 135.433  12
   3   0  15 1496.03 136.029  16
   3   0  16 26.7603 53.5752  23
   3   0  16 24.9818 72.3767  12
   3   0  16 85.7752 70.7044  16
   3   0  17 182501. 4730.52  12
   3   0  17 179096. 4675.50  23
   3   0  18 5.65933 78.5147  12
   3   0  18 8.42062 57.5291  23
   3   0  19 55694.3 1570.27  12
   3   0  19 52056.2 1499.10  23
   3   0  20 8.90793 54.5737  23
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   3   0  21 21625.2 772.778  12
   3   0  21 21939.2 712.656  23
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   3   0  22 4.32550 59.4066  23
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   3   1 -29 9187.63 346.872  11
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   3   1 -28 322.692 87.8261  11
   3   1 -28 276.262 73.1187  22
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   3  -1 -27 12855.8 445.726  11
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   3   1 -27 13011.2 494.068  11
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   3   1 -26 209.474 102.487  11
   3  -1 -26 239.794 87.1457  11
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   3  -1 -25 38392.4 1230.27  11
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   3   1 -25 41246.5 1290.92  11
   3   1 -24 4524.94 313.533  11
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   3  -1 -24 4861.53 289.778  11
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   3  -1 -20 16761.8 638.735  11
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   3  -1 -19 51667.8 1534.79  11
   3  -1 -18 23755.6 816.442  11
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   3  -1 -16 1760.78 161.733  11
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   3  -1 -15 179885. 4684.27  11
   3   1 -15 175674. 4695.71  18
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   3   1 -14 3692.27 235.997  11
   3  -1 -14 4073.49 226.492  11
   3   1 -14 3946.63 231.372  18
   3   1 -13 6833.89 306.410  18
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   3  -1 -13 6137.73 287.188  11
   3   1 -13 6119.56 303.369  11
   3   1 -12 14137.2 503.901  11
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   3   1 -12 14652.6 499.159  18
   3  -1 -11 175310. 4644.24   1
   3  -1 -11 182308. 4594.14   5
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   3   1 -10 46780.8 1311.08   1
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   3  -1 -10 47003.4 1313.54   1
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   3   1  -9 807.432 78.6965   1
   3  -1  -9 804.582 81.0716   1
   3   1  -9 632.091 71.1752   5
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   3  -1  -8 73429.4 1949.26   1
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   3   1  -8 72228.0 1946.40   1
   3  -1  -8 75492.6 1910.29   5
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   3  -1  -7 197157. 4771.62   5
   3   1  -7 195746. 4812.71   1
   3  -1  -7 187679. 4810.76   1
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   3  -1  -5 1286.70 89.8483   1
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   3   1  -5 1539.05 90.8952   5
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   3   1  -5 2078.36 105.638   1
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   3   1  -4 17066.4 493.968   5
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   3  -1  -3 285307. 7163.80   4
   3   1  -3 281706. 7213.63   5
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   3  -1  -2 364.390 23.4081   4
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   3  -1  -1 607689. 15365.4   4
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   3  -1   0 5369.95 158.948   4
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   3   1   0 5414.29 175.959   4
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   3  -1   1 290112. 7516.45   4
   3  -1   2 17171.7 462.771   4
   3   1   3 102905. 2807.62   4
   3  -1   3 107678. 2798.29   4
   3  -1   3 113192. 2774.24  15
   3   1   4 6720.87 222.242   4
   3  -1   4 6601.80 212.713   4
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   3  -1   4 7405.82 194.409  15
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   3   1   5 75509.3 1962.32   4
   3  -1   5 74689.4 1954.33   4
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   3  -1   5 78760.6 1934.38  15
   3  -1   6 6494.18 192.730  15
   3   1   6 6351.79 216.054   4
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   3  -1   7 125871. 3163.95  15
   3   1   7 126504. 3192.09   4
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   3  -1   8 2645.11 119.455   4
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   3   1   8 2958.07 130.022   4
   3  -1   8 2879.50 110.154  15
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   3  -1   9 414.749 47.7590   4
   3   1   9 389.348 52.2736   4
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   3  -1   9 457.774 43.6392  15
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   3  -1  10 2364.69 105.488  15
   3   1  11 504062. 13265.1   4
   3  -1  11 549310. 13264.4   4
  -3  -1 -11 533875. 13250.7   4
   3  -1  11 517135. 13244.8  15
   3   1  12 13044.9 436.089  16
   3   1  12 11270.2 387.196   4
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   3  -1  12 11927.3 386.099   4
   3  -1  12 11783.4 373.097  15
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   3  -1  12 12257.9 439.513   7
   3   1  13 138603. 3575.65  16
   3   1  13 135254. 3517.85   4
   3   1  13 138234. 3556.52  12
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   3  -1  13 128879. 3496.60  15
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   3   1  14 2355.70 160.757  12
   3   1  14 2294.12 156.180  23
   3   1  14 2377.41 170.329  16
   3   1  15 59983.3 1574.85  23
   3  -1  15 53165.8 1583.54  12
   3   1  15 55345.6 1574.43  12
   3   1  15 58208.1 1602.35  16
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   3   1  16 11390.7 433.181  12
   3   1  16 11097.7 451.367  16
   3   1  16 11018.5 423.493  23
   3   1  17 14062.8 492.670  23
   3   1  17 13202.7 492.216  12
   3   1  17 13603.6 523.265  16
   3   1  18 79.8560 74.6350  12
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   3   1  18 162.692 74.6538  23
   3   1  18 94.3544 88.6025  16
   3   1  19 187088. 4937.21  16
   3   1  19 185090. 4899.42  12
   3   1  19 188335. 4879.55  23
   3   1  20 4890.14 266.100  23
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   3   1  23 26650.3 845.006  23
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   3   1  24 1846.92 149.054  23
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   3   1  25 13541.5 492.681  23
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   3   1  26 1147.50 101.842  23
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   3   1  29 2046.49 111.544   3
   3  -1  29 2196.13 117.085   3
   3   2 -28 1979.61 135.537  22
   3   2 -28 1753.99 130.901  11
   3   2 -27 1852.34 153.702  11
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   3   2 -27 1770.49 151.940  22
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   3   2 -26 1379.69 151.195  11
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   3   2 -25 12147.0 497.349  11
   3   2 -24 9085.90 434.918  11
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   3   2 -23 16488.2 658.220  11
   3   2 -22 723.051 163.812  11
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   3   2 -21 35012.5 1149.55  11
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   3   2 -20 2434.21 234.220  11
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   3   2 -19 6176.25 362.820  11
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   3   3  -4 229.807 62.1011  10
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   3   3  26 44.9484 48.5145  23
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   3   4  10 220.208 84.5244  23
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   3   4  11 19627.2 698.790  16
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   3   4  14 26602.4 905.864  16
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   3   4  15 457.016 116.364  23
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   3   4  16 6137.50 315.935  23
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   3   4  16 6069.72 332.610  16
   3   4  17 16024.6 579.580  23
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   3   4  17 15126.7 590.771  16
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   3   5  -8 446.630 90.1931  21
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   3   5  -7 614.194 101.500  21
   3   5  -7 331.342 106.764  10
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   3   5   2 6259.22 302.934  21
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   3   5  11 2337.45 190.917  16
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   3   5  12 114.293 87.2463  16
   3   5  13 2404.63 174.799  23
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   3   5  13 2386.73 189.348  16
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   3   5  14 43.2968 79.4729  16
   3   5  14 46.0903 74.0312  23
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   3   5  15 8236.41 344.183  23
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   3   5  15 7801.73 359.446  16
   3   5  16 29.4575 73.3663  16
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   3   5  16 45.2231 68.6881  23
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   3   5  17 838.974 101.416  23
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   3   5  18 2789.31 160.913  23
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   3   6 -16 2296.30 134.357  13
   3   6 -15 1515.28 110.584   9
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   3   6  -9 657.255 121.037  13
   3   6  -9 791.500 132.423  10
   3   6  -8 8267.04 373.803  13
   3   6  -8 7528.98 361.419  10
   3   6  -7 1723.93 172.495  10
   3   6  -7 2011.05 178.195  13
   3   6  -6 3611.89 238.522  10
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   3   6  -5 3324.70 229.262  13
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   3   6  -4 633.152 123.201  10
   3   6  -3-5.84088 73.8254  13
   3   6  -3 35.9082 84.2653  10
   3   6  -2 1922.61 168.719  13
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   3   6  -2 1847.03 173.623  10
   3   6  -1 88.4732 92.2399  10
   3   6  -1 105.689 72.2355  13
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   3   6   3 1847.09 166.811   9
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   3   6   4 96.9236 71.5639   9
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   3   7  -7 1710.20 116.386   9
   3   7  -6 1173.62 100.575   9
   3   7  -5 957.992 96.1236   9
   3   7  -4 3057.38 168.620   9
   3   7  -3 33.7392 49.9844   9
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   3   7  -1 229.173 56.7291   9
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   4   0 -28-15.2171 53.0431  11
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   4   0 -26 501.399 109.920  11
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   4   0 -25-6.65666 80.5098  11
   4   0 -24 12009.7 524.458  11
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   4   0 -10 176495. 4532.00   5
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   4   0  -8 50029.5 1254.84   5
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   4   0  -7-9.83661 36.6319   5
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   4   0  -6 63156.4 1676.73   5
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   4   0  -3 91.9925 20.6711   4
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   4   0  -2 490030. 12301.5   4
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   4   0  -1 6.41874 22.0970   4
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   4   0   0 560111. 13933.4   4
   4   0   1 0.94967 24.2270   4
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   4   0   2 289584. 7290.75   4
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   4   0   3 14.7025 28.3669   4
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   4   0   4 75416.4 1904.95   4
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   4   0   9-2.02086 29.4051   4
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   4   0  11-12.0349 30.4228   4
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   4   0  13 18.0537 63.2823   7
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   4   0  14 28684.0 882.799  16
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   4   0  15-4.66142 57.4816  16
   4   0  16 105517. 2804.49  12
   4   0  16 102213. 2792.81  16
   4   0  17 66.9898 76.2807  12
   4   0  17-5.43295 74.2376  16
   4   0  18 6496.13 335.089  12
   4   0  18 6900.34 303.777  23
   4   0  19 18.2214 93.4551  12
   4   0  19 18.4165 68.2017  23
   4   0  20 6655.86 342.519  12
   4   0  20 6079.00 289.303  23
   4   0  21 62.0249 98.1156  12
   4   0  21 22.9634 58.7494  23
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   4   0  23 24.7033 56.2649  23
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   4   1 -28 9102.54 353.506  11
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   4   1 -27 8.90169 65.9308  22
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   4   1 -26 12276.1 504.250  11
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   4   1 -26 12589.0 487.831  22
   4  -1 -26 12533.7 459.870  11
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   4   1 -25 1405.59 178.604  11
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   4  -1 -25 1564.45 152.521  11
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   4  -1 -24 30.5702 83.9750  11
   4   1 -24 30.3303 105.725  11
   4   1 -23 3692.61 284.188  11
   4  -1 -23 3381.81 245.646  11
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   4   1 -22 369.160 135.860  11
   4  -1 -22 218.202 107.565  11
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   4   1 -21 5825.95 362.501  11
   4  -1 -21 5779.98 334.111  11
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   4   1 -20 756.006 161.439  11
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   4  -1 -19 112.476 95.0886  11
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   4  -1 -18 88439.5 2411.18  11
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   4  -1 -17 2016.60 183.517  11
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   4  -1 -16 11880.8 486.700  11
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   4  -1 -15 6718.13 326.341  11
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   4  -1 -14 76378.1 2114.68  11
   4  -1 -13 56518.4 1609.48  11
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  -4   1  13 56853.8 1555.61  23
  -4  -1  13 56791.2 1574.92   3
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  -4   1  12 69979.5 1832.96  23
  -4   1  12 67053.4 1812.37  15
  -4  -1  11 6951.36 264.318  15
   4   1 -11 6707.31 314.438  11
  -4  -1  11 7017.31 279.731   3
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  -4   1  11 7116.35 254.413  15
   4   1 -10 19410.8 629.893   1
   4  -1 -10 20769.4 588.204   5
  -4  -1  10 20262.1 562.534   4
   4  -1 -10 19614.2 630.643   1
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  -4   1  10 20683.1 589.717  15
  -4  -1   9 16586.6 495.442  15
   4   1  -9 15917.6 516.028   1
   4  -1  -9 15662.5 514.233   1
   4  -1  -9 16880.5 478.756   5
  -4  -1   9 16537.2 457.938   4
  -4   1   9 15419.9 472.786  15
  -4  -1   8 75192.1 1899.09  15
  -4  -1   8 73299.2 1889.06   6
   4   1  -8 71746.7 1908.66   5
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   4   1  -4 192737. 5011.52   5
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   4  -2  -4 65381.8 1673.97   4
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   4  -2   1 3880.87 142.001   4
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   4  -2   2 234915. 5830.64   4
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   4   2   6 114444. 2946.65   4
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   4  -2  11 47131.5 1356.28   7
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   4   2  13 56338.2 1598.69  16
   4   2  14 128443. 3412.84  23
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   4   2  16 9558.74 429.086  16
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   4   2  24 46691.5 1364.61  23
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   4   2  26 111.342 61.4311  23
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   4   2  27 2309.38 117.748   3
   4   2  27 2434.60 127.727  23
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   4   3 -25 55.7480 62.9783  22
   4   3 -25 57.7487 60.4451  11
   4   3 -24 9260.75 377.516  11
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   4   3 -23 46.6150 90.4081  22
   4   3 -23 120.042 77.9699  11
   4   3 -22 10249.4 458.171  22
   4   3 -22 10410.5 447.847  11
   4   3 -21 6747.32 357.521  22
   4   3 -21 6384.60 345.531  11
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   4   3 -19 1236.26 133.801  13
   4   3 -19 1560.14 181.530  11
   4   3 -18 4590.28 259.865  13
   4   3 -18 4853.08 304.026  11
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   4   3 -17 33416.5 1079.33  11
   4   3 -17 30858.9 1010.74  10
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   4   3 -16 849.154 120.362  13
   4   3 -16 948.657 144.678  11
   4   3 -16 832.472 125.870  10
   4   3 -15 6748.62 330.219  13
   4   3 -15 6579.02 358.433  11
   4   3 -15 5849.68 320.495  10
   4   3 -14 63820.8 1804.64  13
   4   3 -14 63088.3 1850.41  11
   4   3 -14 63624.8 1810.76  10
   4   3 -13 1909.02 167.503  13
   4   3 -13 2169.78 193.966  11
   4   3 -13 2003.75 174.629  10
   4   3 -12 4659.62 263.705  13
   4   3 -12 5426.94 304.908  11
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   4   3 -11 36.4649 65.8639  13
   4   3 -11 119.750 78.2265  11
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   4   3 -11 75.4287 76.2463  10
   4   3 -10 27692.8 919.679  11
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   4   3 -10 28603.7 894.309  13
   4   3 -10 29147.1 900.359  10
   4   3  -9 18336.7 631.466  13
   4   3  -9 18077.3 650.792  11
   4   3  -9 18956.9 634.142  10
   4   3  -8 5177.15 262.730  10
   4   3  -8 5086.04 272.890  11
   4   3  -8 5243.29 279.562  22
   4   3  -8 5253.34 266.262  13
   4   3  -7 17036.1 593.649  13
   4   3  -7 17671.6 612.487  22
   4   3  -7 17574.1 592.446  10
   4   3  -6 11536.9 446.574  22
   4   3  -5 2921.82 185.226  22
   4   3  -4 104008. 2783.37  13
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   4  -3   3 51706.8 1328.60   4
   4   3   4 110741. 3025.82  13
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   4   3  25 2172.33 136.357  23
   4   3  26 268.848 54.4331  23
   4   4 -23 10474.2 367.671  22
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   4   4   6 84013.5 2294.49  21
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   4   4  10 90516.2 2499.10  23
   4   4  11 22074.4 755.926  23
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   4   5  16 9926.70 398.996  16
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   4   7  -5 3800.56 180.006   9
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   5   0 -28-6.14997 42.4472  11
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   5   0 -24 45.9063 77.6140  22
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   5   0 -23 17847.7 681.047  11
   5   0 -23 17492.7 649.292  22
   5   0 -22 124.773 102.686  11
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   6   1   0 124567. 3206.25   4
   6  -1   0 125841. 3184.44   4
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   6   1   2 342567. 8547.47   4
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   6   1   4 31440.5 873.128   4
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   6   1   5 1748.51 103.397   4
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   6  -1   6 46203.6 1257.01   4
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   6   1   7 922.974 81.9298   4
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   6   1   8 19776.9 636.878   2
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   6  -1   8 19354.2 651.693   7
   6   1   9 2895.79 177.792   2
   6  -1   9 2791.11 176.665   2
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   6  -1   9 2602.65 185.022   7
   6   1   9 3112.00 181.056   7
   6  -1  10 174007. 4713.67   2
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   6   1  10 177706. 4712.59   2
   6   1  10 184398. 4711.12   7
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   6   1  11 11238.8 434.055   2
   6  -1  11 10993.4 434.144   2
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   6   1  11 11857.6 425.767  16
   6   1  11 11172.3 431.998   7
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   6   1  12 31608.7 956.094  16
   6   1  12 31689.2 969.937   7
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   6   1  13 2854.22 188.263  16
   6   1  13 3117.10 201.749   7
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   6   1  14 107164. 2935.02  16
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   6   1  15 59.1870 70.0408  16
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   6   1  16 49081.2 1445.53  12
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   6   1  16 49136.9 1456.33  16
   6   1  17 4362.70 253.315  12
   6   1  17 3945.52 245.103  23
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   6   1  18 6392.22 321.469  12
   6   1  18 7200.98 332.410  23
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   6   1  18 6753.88 338.904  16
   6  -1  19-39.1141 106.256  12
   6   1  19 128.768 89.5899  12
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   6   2 -18 48331.1 1506.91  11
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   6   2 -12 51067.9 1461.58  13
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   6   2  -9 1710.22 165.998  11
   6   2  -9 1942.17 172.617  22
   6   2  -9 1551.04 154.738  10
   6   2  -8 95336.8 2547.91  13
   6   2  -8 94448.5 2591.05  11
   6   2  -8 97374.9 2591.86  22
   6   2  -8 91605.9 2564.81  10
   6   2  -7 1502.48 133.667  13
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   6   2  -4 116412. 3079.16  13
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   6   2  -4 114468. 3102.44  11
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   6   2  -4 117218. 3103.07  22
   6   2  -3 4616.51 234.345  13
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   6   2  -3 4972.94 248.516  22
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   6   2  -3 4319.08 234.347  10
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   6   2  -2 46029.9 1360.59  10
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   6   2  -1 2389.06 166.861  10
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   6   2   3 8573.63 360.022   9
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   6   2   3 8783.47 329.993  21
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   6   2   4 107762. 2921.87   9
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   6  -2   4 109687. 2815.72   4
   6   2   5 7749.61 336.236   9
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   6   2   6 17575.8 626.845   9
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   6   2   6 18319.9 595.789  21
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   6  -2   7 9515.25 389.675   7
   6   2   8 108625. 2874.24   2
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   6  -2   8 106434. 2873.23   2
   6   2   8 110396. 2922.93  24
   6   2   8 106191. 2880.36  21
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   6  -2   8 108661. 2914.07   7
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   6   2   9 14142.0 518.204   2
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   6   3 -17 432.160 97.3872  13
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   6   3 -11 6420.11 348.917  10
   6   3 -10 15925.5 623.429  11
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   6   3 -10 16462.5 622.158  10
   6   3  -9 5979.61 316.994  13
   6   3  -9 7007.92 350.005  22
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   6   3  -6 24567.3 838.290  11
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   6   3  -4 4750.02 267.856  10
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   6   3   2 78236.6 2101.48  24
   6   3   2 70868.9 2079.23  10
   6   3   3 230.024 83.7907   9
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   6   3   4 45693.1 1343.42   9
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   6   3   4 44981.1 1328.76  24
   6   3   5 1804.43 167.119   9
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   6   3   5 1757.08 160.301  24
   6   3   5 1671.45 149.978  21
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   6   3   6 4570.54 272.026   9
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   6   3   6 4288.30 248.148  21
   6  -3   6 4331.24 240.930   7
   6   3   6 4781.53 264.447  24
   6   3   7 21447.2 762.261   9
   6   3   7 23163.3 759.058  24
   6   3   7 23379.8 724.340  23
   6   3   7 21821.1 738.070  21
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   6  -3   7 20861.2 723.888   7
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   6  -3   8 130.452 80.3620   7
   6   3   8 171.667 80.7667   9
   6   3   8 158.308 78.5843  21
   6   3   8 177.254 74.9795  23
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   6   3   9 3679.20 221.981  23
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   6  -3   9 3730.93 229.600   7
   6   3  10 45169.6 1278.04  23
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   6  -3  10 41470.6 1280.54   7
   6  -3  11 932.300 132.355   7
   6   3  11 866.291 125.733  23
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   6   3  12 30681.8 976.411  23
   6  -3  12 31407.3 992.622   7
   6   3  13 31873.7 998.249  23
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   6   3  13 31677.7 1012.22  16
   6   3  14 6274.54 318.014  23
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   6   3  14 5376.73 318.384  16
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   6  -3  15 1421.65 161.271  12
   6   3  15 1602.94 163.418  23
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   6   3  15 1456.77 168.894  16
   6  -3  16 24799.6 822.824  12
   6   3  16 24540.3 820.165  23
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   6   3  16 25017.3 841.457  16
   6  -3  17 21281.3 750.449  12
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   6   3  17 23194.5 766.444  23
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   6   3  17 22390.4 780.091  16
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   6   3  18 9110.91 419.287  16
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   6   3  19 4683.61 286.987  16
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   6   4   4 20892.4 716.532  21
   6   4   4 19231.7 702.942  24
   6   4   5 1203.10 140.249  24
   6   4   5 1186.44 154.222   9
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   6   4   6 11773.1 481.322  21
   6   4   7 3812.64 262.084   9
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   6   4   7 3706.99 247.685  21
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   6   4  11 763.525 117.997  23
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   6   4  12 6531.73 325.952  23
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   6   4  12 5738.98 333.146  16
   6   4  13 2868.60 204.521  23
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   6   4  15 2172.59 179.489  23
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   6   4  16 3044.79 206.249  23
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   6   4  17 245.220 96.6754  23
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   6   4  18 56.3434 77.2501  23
   6   4  19 144.142 72.3477  23
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   6   4  20 3833.32 197.526  23
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   6   4  21 6927.60 269.585  23
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   6   4  22 970.140 81.9980  23
   6   5 -17 863.241 95.3739  13
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   6   5 -16 206.837 63.1689  21
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   6   5 -15 1374.73 123.685  21
   6   5 -14 4111.75 225.434   9
   6   5 -14 4340.39 244.398  13
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   6   5 -13 70.3644 73.4884   9
   6   5 -13 32.2603 85.7229  13
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   6   5 -12 8650.01 391.904  13
   6   5 -12 8606.41 385.145  21
   6   5 -11 880.817 128.440   9
   6   5 -11 793.434 139.462  13
   6   5 -11 690.217 122.082  21
   6   5 -10 156.199 118.910  10
   6   5 -10 203.610 98.1007   9
   6   5 -10 228.302 103.221  21
   6   5  -9 6894.58 346.466  21
   6   5  -8-85.1723 116.927  10
   6   5  -8-20.2513 104.287  13
   6   5  -8 25.1690 83.7321  21
   6   5  -7 1739.15 186.263  13
   6   5  -7 1841.02 177.759  21
   6   5  -7 1718.12 195.125  10
   6   5  -6 7356.24 377.556  13
   6   5  -6 6850.47 355.720  21
   6   5  -6 7234.69 379.721  10
   6   5  -5 446.729 128.512  10
   6   5  -5 664.899 134.293  13
   6   5  -5 693.129 124.427  21
   6   5  -4 1243.23 170.700  10
   6   5  -4 1315.64 175.441  13
   6   5  -4 1138.18 152.728  21
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   6   5  -3 905.045 148.182  10
   6   5  -3 871.237 157.974   9
   6   5  -3 682.850 141.104  13
   6   5  -3 747.746 130.291  21
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   6   5  -2 2169.18 202.822  13
   6   5  -2 1928.27 181.360  21
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   6   5  -2 1987.95 194.489  10
   6   5  -1 6911.09 380.056   9
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   6   5  -1 6046.76 348.761  10
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   6   5   0 5321.45 305.030  21
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   6   5   4 1976.48 184.853  21
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   6   5  10 166.772 93.9433  16
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   6   5  13 7397.10 340.708  16
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   6   5  14 67.5951 82.8844  16
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   6   5  16 45.3165 70.7062  16
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   6   5  18 25.4999 52.3295  16
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   6   5  19 565.309 72.4144  16
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   6   6  -5 1659.97 155.651   9
   6   6  -5 1274.03 122.220  21
   6   6  -4 81.8645 88.3161   9
   6   6  -4 60.5899 65.5206  21
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   6   6   4 87.6473 69.5698   9
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   6   6   8 377.389 80.5638  16
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   6   6   9 1853.30 135.107  16
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   6   6  10 3147.17 170.112  16
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   6   6  12 18.9135 43.3921  16
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   7   0 -26 44.6020 50.8339  11
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   7   0 -24-10.5328 72.6989  11
   7   0 -23 168.059 76.2015  22
   7   0 -23 223.190 95.1682  11
   7   0 -22 5.60717 67.8168  22
   7   0 -22 13.3706 87.9888  11
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   7   0 -21 367.226 116.854  11
   7   0 -20-6.52044 78.8642  22
   7   0 -20 75.6734 104.987  11
   7   0 -19 103556. 2800.59  22
   7   0 -19 99273.9 2841.36  11
   7   0 -18 7.86325 104.646  11
   7   0 -18 103.052 89.9302  22
   7   0 -17 9280.95 452.866  11
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   7   0 -16-33.8367 83.4482  22
   7   0 -16 45.7964 100.458  11
   7   0 -15 42388.2 1322.16  11
   7   0 -15 42340.9 1298.44  22
   7   0 -14 12.7184 71.1320  22
   7   0 -14 49.6790 88.6166  11
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   7   0 -12 32.2206 75.3470  11
   7   0 -11 35264.3 1091.77  11
   7   0 -11 34505.0 1070.32  22
   7   0 -10 95.2911 70.8298  22
   7   0 -10-34.7595 71.8889  11
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   7   0  -8 58.2906 59.5358  22
   7   0  -8 10.4949 63.8986  11
   7   0  -7 166271. 4416.46  11
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   7   0  -7 165413. 4398.34  22
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   7   0  -6 36.2757 59.0167  22
   7   0  -6 43.4997 60.7235  11
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   7   0  -5 50200.9 1510.61  11
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   7   0  -3 9367.14 297.619   4
   7   0  -2 3.24536 24.3701   4
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   7   0  -1 27564.5 766.223   4
   7   0   0 10.9482 24.9345   4
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  -7   0   0-2.75601 42.5784   5
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   7   0   1 37651.6 1029.40   4
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   7   0   2 3.88711 29.6615   4
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   7   0   3 79499.8 2091.16   4
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   7   0   4 35.0013 27.1594   4
   7   0   5 39134.0 1062.18   4
  -7   0  -5 38573.7 1082.29  20
  -7   0  -6 8.86007 44.1302  20
  -7   0  -7 124436. 3235.32  20
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   7   0   9 2046.19 164.261   7
   7   0  10 56.4711 74.0304   7
   7   0  11 1001.38 124.403   7
   7   0  12 16.8463 73.9111   7
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   7   0  13 18713.7 666.536   7
   7   0  14-24.5084 84.5779   7
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   7   0  15 61520.0 1735.21   7
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   7   0  18-37.7979 97.7186  12
   7   0  19 27881.8 900.470  12
   7   0  19 26335.6 852.800  23
   7   0  20 12.0372 93.3545  12
   7   0  20-9.78962 77.4270  23
   7   0  21 29335.8 915.434  12
   7   0  21 27265.2 867.046  23
   7   0  22 88.1442 73.4473  23
   7   0  22 37.0817 91.8089  12
   7   0  23 19196.0 639.293  12
   7   0  23 18064.2 592.116  23
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   7   0  24 24.9366 49.1262  23
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   7   0  25 913.393 80.8275  23
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   7   1 -27 478.815 66.2580  11
   7   1 -26 1916.37 128.122  22
   7   1 -26 2135.02 146.887  11
   7   1 -25 390.864 81.2024  22
   7   1 -25 348.522 89.1100  11
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   7   1 -24 3912.59 230.728  22
   7   1 -24 4047.42 247.373  11
   7   1 -23 9205.84 407.124  22
   7   1 -23 10195.0 444.386  11
   7  -1 -23 9248.53 376.271  11
   7   1 -22 2613.12 228.864  11
   7  -1 -22 2421.41 181.996  11
   7   1 -22 2489.85 203.662  22
   7   1 -21 28828.8 963.242  11
   7   1 -21 27248.2 932.392  22
   7  -1 -21 27670.1 898.755  11
   7   1 -20 2855.16 244.511  11
   7  -1 -20 2751.99 211.426  11
   7   1 -20 3056.70 247.749  22
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   7   1 -19 3254.81 268.551  11
   7  -1 -19 3044.77 227.303  11
   7   1 -19 3010.98 250.449  22
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   7   1 -17 904.034 161.075  11
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   7   1 -16 2828.31 237.294  22
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   7   1 -13 67691.3 2028.74  11
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   7   1 -13 70834.7 2023.97  22
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   7   1   3 13296.3 495.971  24
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   7  -1   3 14186.2 423.483   4
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   7  -1   4 16.5551 26.9500   4
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   7   1   5 69014.0 1888.88  24
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   7  -1   5 65978.3 1791.99   4
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   7   1   7 38412.5 1125.37  24
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   7   1   7 37789.2 1064.68  21
   7   1   7 35265.8 1089.98   2
   7  -1   7 36085.1 1094.88   2
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   7   1   8 2851.11 186.136   2
   7  -1   8 2919.28 188.645   2
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   7   1   8 2712.81 179.265   7
   7   1   9 108973. 2974.64   2
   7  -1   9 112819. 2982.67   2
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   7   1   9 111347. 2970.67   7
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   7  -1  11 22253.0 734.877   2
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   7   1  11 22063.5 705.171  16
   7   1  11 21764.5 722.870   7
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   7   1  26 33.9161 38.2477  23
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   7   2 -11 15656.3 573.159  13
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   7  -2   7 50854.2 1461.31   2
   7   2   7 51673.9 1512.13  24
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   7   2   7 51882.8 1466.52  21
   7  -2   7 52012.4 1502.33   7
   7  -2   8 28.3586 79.0847   7
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   7   2   8 46.3645 60.6906  21
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   7  -2  22 93.2623 90.1503  12
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   7  -2  23 12612.6 462.503  12
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   7   2  23 12373.0 444.049  23
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   7   2  24 3069.23 168.905  23
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   7   2  25 159.929 55.4456  23
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   7   2  26 86.1861 36.3592  23
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   7   3 -24 4627.95 214.089  22
   7   3 -23 1013.94 103.040  11
   7   3 -23 824.561 101.801  22
   7   3 -22 32.7852 73.8186  22
   7   3 -22 92.1363 67.2520  11
   7   3 -21 2202.17 172.264  11
   7   3 -21 2069.30 174.427  22
   7   3 -20 259.072 101.130  22
   7   3 -20 107.113 84.7060  11
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   7   3 -19 1816.75 190.008  22
   7   3 -18 17178.5 644.451  11
   7   3 -18 17153.7 652.483  22
   7   3 -17 19234.9 670.694  13
   7   3 -17 20027.3 736.007  11
   7   3 -16 1347.73 143.437  13
   7   3 -16 1621.23 180.367  11
   7   3 -16 1518.15 183.170  22
   7   3 -15 32683.3 1029.53  13
   7   3 -15 33886.7 1081.90  11
   7   3 -15 31312.3 1076.20  22
   7   3 -14 12332.9 496.955  13
   7   3 -14 12249.1 530.163  11
   7   3 -14 11810.2 531.004  22
   7   3 -13 37819.4 1155.53  13
   7   3 -13 37072.3 1192.48  11
   7   3 -13 35646.5 1187.86  22
   7   3 -12 15834.9 580.468   9
   7   3 -12 15686.6 597.239  13
   7   3 -12 14737.5 614.129  11
   7   3 -12 14831.3 614.523  22
   7   3 -11 34448.6 1052.23   9
  -7   3  11 31658.2 974.978   8
   7   3 -11 34683.9 1067.85  13
   7   3 -11 32130.4 1083.47  11
   7   3 -11 33666.6 1092.37  22
   7   3 -10 7983.92 375.005   9
   7   3 -10 7853.89 381.960  13
   7   3 -10 8396.16 408.223  11
   7   3 -10 8433.18 407.325  22
   7   3  -9 5792.07 315.186   9
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   7   3  -9 6228.98 327.496  13
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   8   0  -5-32.5477 68.9753  11
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   8   0  -2 89003.9 2423.57  11
   8   0  -1 33.4922 27.2591   4
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   8   0   2 78961.5 2106.50   4
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   8   0  21 37.0610 92.6318  12
   8   0  21 74.2275 73.4599  23
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   8   1 -26 9132.50 322.963  11
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   8  -1 -11 475.270 101.535  11
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   8   1  -6 17011.2 575.386   9
   8  -1  -6 16933.8 587.714  11
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   8   1  -5 40732.6 1203.91   9
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   8   1  -4 35016.0 1039.52   9
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   8   1  -3 12945.1 477.293   9
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   8   1   1 65217.6 1805.03  24
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   8   1   3 18501.5 645.031  24
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   8   1   5 1558.39 155.569  24
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   8   1   6 2901.06 210.208  24
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   8   1   7 42229.9 1243.77  24
   8   1   7 38574.9 1204.39   2
   8  -1   7 38913.1 1208.40   2
   8   1   8 7491.81 350.364   2
   8  -1   8 7196.95 348.479   2
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   8   1   8 7796.00 348.438   7
   8   1   9 2434.72 190.720   2
   8  -1   9 2390.59 190.619   2
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   8   1   9 2829.39 193.997   7
   8   1  10 55479.7 1593.80   2
   8  -1  10 54879.1 1596.69   2
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   8   1  10 55228.3 1583.22   7
   8   1  11 2203.98 183.343   2
   8  -1  11 1971.90 179.160   2
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   8   1  11 2116.39 159.036  16
   8   1  11 1917.55 167.674   7
   8   1  12 113.602 87.0082   2
   8  -1  12 6.05325 82.7197   2
   8   1  12 67.9656 76.5971   7
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   8   1  13 5253.62 288.558   7
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   8   1  14 9787.20 415.714   7
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   8   1  15 2037.27 165.920  16
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   8   1  16 243.803 98.5488  12
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   8   1  18 18556.2 646.966  23
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   8  -1  19-37.7713 105.899  12
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   8  -1  20 206.360 74.0617  23
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   8   1  21 6554.54 299.634  23
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   8   1  24 1117.24 101.255  23
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   8   2 -25 1176.69 99.0847  11
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   8   2 -23 948.557 117.888  22
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   8   2 -20 6576.95 351.468  11
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   8   2 -11 9555.78 463.868  11
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   8   2  -9 438.042 90.0155   9
   8   2  -9 551.780 104.438  13
   8   2  -9 511.632 120.784  11
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   8   2  -8 12652.8 505.856  13
   8   2  -8 13254.5 550.437  11
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   8   2  -7 61500.6 1747.85   9
   8   2  -7 61495.2 1759.71  13
   8   2  -7 62457.8 1800.56  11
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   8   2  -3 28223.9 902.702   9
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   8   2   1 37678.2 1187.71   9
   8   2   1 38581.1 1187.69  11
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   8   2   1 40717.5 1149.07  21
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   8   2   2 33445.8 1024.93  11
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   8   2   4 42088.9 1238.33  21
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   8   2   4 40033.2 1279.74  24
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   8   2   5 23384.6 807.479  24
   8   2   5 23989.3 755.321  21
   8   2   5 22398.6 749.944   2
   8  -2   5 21974.9 748.595   2
   8   2   6 7701.63 349.111   2
   8  -2   6 7740.89 350.115   2
   8   2   6 8216.83 393.595  24
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   8   2   6 8244.22 356.143  21
   8   2   7 17332.3 623.828   2
   8  -2   7 17461.9 625.907   2
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   8   2   7 20185.0 697.198  24
   8   2   7 19035.7 636.516  21
   8  -2   7 18030.6 665.547   7
   8   2   8 10825.1 430.573   2
   8  -2   8 10406.8 425.652   2
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   8   2   8 11161.7 432.184  21
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   8  -2   8 10778.2 467.741   7
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   8   2   9 2417.39 181.717   2
   8  -2   9 2306.91 177.776   2
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   8  -2   9 2222.59 203.018   7
   8  -2  10 8770.60 383.995   2
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   8   2  10 7977.49 372.105   2
   8  -2  10 9103.05 417.991   7
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   8  -2  11 4307.62 275.170   7
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   8   2  12 24389.8 793.181  16
   8  -2  12 23294.8 823.954   7
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   8   2  13 65126.4 1792.53  16
   8  -2  13 64512.7 1829.58   7
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   8   2  14 9351.24 420.821  16
   8  -2  14 9450.54 450.189   7
   8   2  15 4431.47 268.292  23
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   8   2  15 4599.82 277.736  16
   8  -2  15 4048.94 280.657   7
   8   2  16 19611.1 693.252  23
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   8   2  16 20084.8 712.834  16
   8  -2  17 6273.89 344.444  12
   8   2  17 6527.49 329.039  23
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   8   2  17 6945.85 343.261  16
   8  -2  18 3908.94 260.783  12
   8   2  18 3851.00 242.673  23
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   8   2  18 4302.53 258.581  16
   8  -2  19 3580.32 247.502  12
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   8   2  19 4002.29 246.961  23
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   8  -2  20 10114.2 421.173  12
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   8   2  20 9166.28 399.965  16
   8  -2  21 587.497 111.755  12
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   8  -2  22 490.765 103.329  12
   8   2  22 343.136 88.8495  23
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   8  -2  23 1515.91 133.460  12
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   8   2  23 1678.81 126.286  23
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   8   2  24 15763.6 480.684  23
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   8   2  25 710.182 66.1853  23
  -8   2 -25 684.892 71.0696  18
   8   3 -23 1205.98 95.3427  11
   8   3 -23 1283.10 90.3439  21
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   8   3 -22 5718.05 252.105  11
   8   3 -22 5706.68 236.739  21
   8   3 -21 867.794 108.315  11
   8   3 -21 819.517 111.430  22
   8   3 -20 1186.86 132.334  11
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   8   3 -19 1184.37 139.186  11
   8   3 -18 8789.14 408.599  22
   8   3 -18 8789.67 401.563  11
   8   3 -17 8690.89 414.709  11
   8   3 -17 10059.4 441.164  22
   8   3 -16 5639.33 318.152  11
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   8   3 -15 11980.4 514.392  11
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   8   3 -14 14.5761 93.2205  11
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   8   3 -12 14083.2 538.089   9
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   8   3 -11 6401.10 326.450   9
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   8   3 -11 6069.38 338.117  13
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   8   3 -10 8220.84 387.231   9
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   8   3  -9 1153.36 147.978   9
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   8   3  -4 110526. 2915.98   9
   8   3  -4 105246. 2903.89  13
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   8  -3   5 4150.77 253.757   7
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   8   3   6 11105.5 495.947  24
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   8  -3   6 10415.0 457.585   7
   8   3   7 51638.8 1518.24  24
   8   3   7 46216.4 1429.59  23
   8   3   7 51575.1 1475.32  21
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   8  -3   7 49616.0 1474.28   7
   8   3   8 25108.5 843.531  23
   8   3   8 26353.8 868.868  21
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   8   3   9 35279.3 1069.41  23
   8  -3   9 32623.6 1076.67   7
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   8   3  10 76058.9 2116.01  23
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   8  -3  10 78354.7 2150.45   7
   8   3  11 1302.73 146.182  23
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   8  -3  11 1232.89 159.093   7
   8  -3  12 546.027 122.054   7
   8   3  12 670.425 115.922  23
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   8   3  13 6192.84 322.178  23
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   8   3  13 6467.60 336.774  16
   8  -3  13 5725.72 325.295   7
   8   3  14 4468.55 268.750  23
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   8   3  14 5051.81 297.028  16
   8  -3  15 2952.22 222.666  12
   8   3  15 2929.17 212.883  23
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   8   3  15 2995.63 228.240  16
   8  -3  16 1724.26 171.154  12
   8   3  16 1968.31 176.749  23
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   8   3  16 1986.72 187.454  16
   8  -3  17 131.636 89.8424  12
   8   3  17 277.038 96.6497  23
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   8   3  17 169.421 100.650  16
   8  -3  18 9942.10 405.489  12
   8   3  18 9884.11 401.446  23
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   8   3  18 10257.3 427.225  16
   8  -3  19 1348.31 133.409  12
   8   3  19 1441.26 138.196  23
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   8   3  19 1587.16 151.959  16
   8  -3  20 5524.39 254.187  12
   8   3  20 5282.29 250.795  23
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   8   3  20 5743.16 273.150  16
   8  -3  21 10016.8 350.780  12
   8   3  21 9614.58 347.184  23
   8   3  21 9509.92 362.052  16
   8   3  22 4049.94 188.950  23
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   8   3  23 2548.50 124.866  23
   8   4 -20 387.857 60.4575  21
   8   4 -19 14217.5 462.535  21
   8   4 -18 3316.68 182.135  21
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   8   4 -13 5954.09 309.687  13
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   8   4 -12 507.950 111.615  13
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   8   4 -11 4092.16 252.959   9
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   8   4 -10 13504.0 545.688  11
   8   4 -10 14913.3 569.388  21
   8   4  -9 2658.85 216.556   9
   8   4  -9 2273.51 215.851  13
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   8   4  -9 2541.41 201.535  11
   8   4  -8 2988.04 233.714   9
   8   4  -8 2673.81 229.354  13
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   8   4  -8 3336.94 237.613  21
   8   4  -7 4022.22 271.244   9
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   8   4  -7 4225.29 268.200  21
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   8   4  -6 18072.4 666.839  21
   8   4  -5 547.342 133.174   9
   8   4  -5 622.044 132.779  21
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   8   4  -4 8627.13 419.297   9
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   8   4  -4 7808.27 392.256  21
   8   4  -3 1163.98 173.059   9
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   8   4  -2 17934.5 696.303  24
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   8   4  -1 3753.65 272.826  24
   8   4   0 34647.2 1120.73   9
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   8   4   0 34241.6 1110.54  24
   8   4   1 31381.3 1040.94   9
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   8   4   1 31024.9 1029.28  24
   8   4   2 29042.5 980.305   9
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   8   4   2 27739.7 949.869  24
   8   4   3 6723.67 379.246   9
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   8   4   3 7164.28 376.052  24
   8   4   4 35755.4 1157.29   9
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   8   4   4 35653.0 1134.09  24
   8   4   5 53.6186 100.261   9
   8   4   5 48.5857 101.459  24
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   8   4   6 9962.26 449.479  21
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   8   4  12 23517.7 835.944  16
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   8   4  13 12151.4 484.670  16
   8   4  14 105.406 68.1812  23
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   8   4  14 91.4575 92.8632  16
   8   4  15 7997.94 337.833  23
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   8   4  15 8732.47 384.248  16
   8   4  16 20685.2 678.807  23
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   8   4  16 22824.7 731.188  16
   8   4  17 589.140 84.3991  23
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   8   4  17 662.384 112.148  16
   8   4  18 136.540 55.6968  23
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   8   4  18 196.444 78.7567  16
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   8   4  19 2413.49 155.334  16
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   8   4  20 7867.37 290.534  16
   8   5 -16 9723.95 321.504  21
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   8   5 -14 98.2261 58.5451  24
   8   5 -14 79.4765 54.9835  21
   8   5 -13 646.084 82.9570   9
   8   5 -13 835.398 100.169  24
   8   5 -13 725.609 93.1941  21
   8   5 -12 6037.19 270.514   9
   8   5 -12 5702.45 274.848  24
   8   5 -12 6184.71 280.333  21
   8   5 -11 646.877 99.8760   9
   8   5 -11 791.171 111.219  24
   8   5 -11 862.923 111.216  21
   8   5 -10 78.5214 70.2495   9
   8   5 -10 233.888 86.8034  24
   8   5 -10 288.530 84.0878  21
   8   5  -9 445.583 98.4099   9
   8   5  -9 563.587 109.820  21
   8   5  -9 484.110 100.048  24
   8   5  -8 23987.2 802.431   9
   8   5  -8 23550.0 794.952  24
   8   5  -8 24994.0 804.625  21
   8   5  -7 599.454 120.815   9
   8   5  -7 646.697 122.366  21
   8   5  -7 545.489 116.231  24
   8   5  -6 13951.9 543.179   9
   8   5  -6 13127.8 528.195  24
   8   5  -6 14391.7 542.799  21
   8   5  -5 16496.7 620.643   9
   8   5  -5 15334.7 593.417  24
   8   5  -5 16400.6 604.669  21
   8   5  -4 9319.20 427.587  24
   8   5  -4 10016.0 438.182  21
   8   5  -3 2275.35 199.840  21
   8   5  -3 1982.14 182.762  24
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   8   5  -2 6339.92 352.855   9
   8   5  -2 6685.55 339.408  21
   8   5  -2 6123.65 320.930  24
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   8   5  -1 1506.04 180.621   9
   8   5  -1 1263.75 145.173  24
   8   5  -1 1211.19 155.323  21
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   8   5   0 13526.3 538.895   9
   8   5   0 11651.1 478.916  24
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   8   5   0 12524.8 501.307  21
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   8   5   1 48.5396 90.2613   9
   8   5   1 38.5925 71.3630  24
   8   5   1 30.0367 89.3911  21
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   8   5   2 12504.0 503.926  21
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   8   5   3 135.315 103.735   9
   8   5   3 116.905 95.3274  21
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   8   5   4 6720.94 349.623   9
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   8   5   4 6098.17 322.997  21
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   8   5   9 5272.53 281.624  16
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   8   5  10 13668.3 515.675  16
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   8   5  11 223.488 89.9013  16
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   8   5  12 98.4698 82.8490  16
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  -8   5 -14 20678.9 616.357  10
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  -8   5 -15 1761.13 101.205  10
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   8   6  -9 1096.41 87.4021   9
   8   6  -8 516.086 61.4939  21
   8   6  -7 487.551 75.5234   9
   8   6  -7 519.718 68.9128  21
   8   6  -6 7616.03 300.079   9
   8   6  -6 7102.81 278.454  21
   8   6  -4 3512.49 198.763   9
   8   6  -4 3627.34 187.565  21
   8   6  -3 974.076 109.731   9
   8   6  -2 8633.96 350.239   9
   8   6  -1 1348.59 125.338   9
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   8   6   5 3.41412 60.8427  16
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   8   6   6 1960.75 133.757  16
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   8   6   7 1162.76 100.390  16
   8   6   8 9028.41 321.786  16
   8   6   9 1837.98 113.096  16
  -8   6 -10 86.3940 35.1472  10
   9   0 -24 3.09740 46.2820  11
   9   0 -23 6034.81 269.654  11
   9   0 -22 38.3891 69.8298  11
   9   0 -21 5478.71 292.894  11
   9   0 -20 15.4410 61.4268  22
   9   0 -20 18.4107 83.8534  11
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   9   0 -19 4381.81 275.113  11
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   9   0 -19 3876.07 244.383  22
   9   0 -18 42.2926 101.159  11
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   9   0 -18-6.11579 73.9724  22
   9   0 -17 18661.4 696.430  11
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   9   0 -17 18845.5 671.146  22
   9   0 -16-19.9375 80.9057  22
   9   0 -16-7.49635 95.8837  11
  -9   0  16 16.3200 65.0329  17
   9   0 -15 16744.4 659.407  11
   9   0 -15 17111.9 635.883  22
  -9   0  15 16338.8 559.230  17
   9   0 -14 22.6072 87.4706  11
  -9   0  14 8.49754 70.2420  17
   9   0 -14 6.79429 82.7137  22
   9   0 -13 142973. 3808.90  11
   9   0 -13 140636. 3778.33  22
  -9   0  13 138938. 3683.78  17
   9   0 -12 26.7413 78.1536  22
   9   0 -12-21.9173 92.3417  11
  -9   0  12 42.6222 66.9023  17
   9   0 -11 1292.49 161.267  11
   9   0 -11 1554.13 168.237  22
  -9   0  11 1312.36 127.613  17
   9   0 -10 83.9964 85.0407  22
   9   0 -10-13.9082 75.3520  11
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   9  -2   9 61637.5 1766.39   2
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   9   2  18 138.155 78.7678  16
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   9  -2  23 10489.2 365.810  12
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   9   3 -14 2895.86 226.888  11
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   9   3 -13 120.500 90.2211  11
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   9   3 -12 6956.35 372.175  11
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   9   3 -11 22980.5 778.124   9
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   9   3 -11 22688.1 822.744  11
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  16   0   0 835.487 92.1886   7
  16   0   1 29.3577 55.4304   7
  16   0   2 6023.67 252.350   7
  16   0   3-9.15188 49.7181   7
 -16   0  -3 14.3610 42.6541  19
 -16   0  -4 1190.01 85.9805  19
  16   0   4 781.782 83.4120   7
  16   0   5 32.3435 45.9633   7
 -16   0  -5 55.4859 40.9807  19
 -16   0  -6 9729.66 319.123  19
  16   0   6 9982.52 333.904   7
 -16   0  -7 30.6223 33.6999  19
  16   1  -6 547.038 65.1800   2
 -16   1   6 372.629 42.9262   8
  16  -1  -6 487.857 62.7572   2
  16   1  -5 5979.74 237.470   2
  16  -1  -5 6220.90 240.312   2
 -16   1   5 6176.85 210.056   8
 -16  -1   5 6446.40 224.242  20
  16   1  -4 3733.17 174.568   2
  16  -1  -4 3787.32 175.713   2
 -16   1   4 3379.05 141.757   8
 -16  -1   4 3683.29 156.515  20
  16  -1  -4 3611.08 183.697   7
 -16   1   3 134.121 34.2139   8
 -16  -1   3 125.731 43.8151  20
  16   1  -3 80.2914 49.1457   2
  16  -1  -3 124.702 55.8358   2
  16  -1  -3 157.961 65.1850   7
  16   1  -2 2142.11 130.561   2
  16  -1  -2 2193.78 133.069   2
 -16   1   2 1755.29 94.0867   8
  16  -1  -2 1854.02 133.747   7
  16  -1  -1 616.006 88.6947   7
 -16   1   1 589.699 52.6240   8
 -16   1   1 674.600 65.2365  19
  16   1  -1 608.313 78.5604   2
  16  -1  -1 647.169 80.4663   2
  16   1   0 9229.03 320.278   2
  16  -1   0 8923.68 317.828   2
  16  -1   0 8660.42 328.618   7
  16   1   1 1053.65 96.0816   2
  16  -1   1 1067.29 96.3638   2
 -16   1  -1 773.860 72.2161  19
  16  -1   1 1057.65 103.565   7
  16   1   2 967.556 92.6630   2
  16  -1   2 994.719 94.1204   2
  16  -1   2 1187.35 109.667   7
  16   1   3 157.631 56.9068   2
  16  -1   3 121.102 53.7913   2
  16  -1   3 274.368 70.7317   7
 -16  -1  -3 132.068 39.3226  19
 -16   1  -3 118.816 44.4895  19
  16   1   4 3433.42 162.279   2
  16  -1   4 3542.70 164.795   2
 -16   1  -4 3017.26 140.694  19
  16  -1   4 3488.56 173.536   7
  16  -1   5 38.5250 48.2999   7
 -16   1  -5 8.34634 36.2752  19
  16  -1   6 82.4298 49.1477   7
 -16   1  -6 67.4979 37.8081  19
  16  -1   7 2040.90 120.222   7
  16  -2  -2 228.153 51.9354   7
  16  -2  -1 2453.59 131.744   7
  16  -2   0 27.6307 38.4976   7
  16  -2   1 4837.52 199.947   7
  16  -2   2 3360.64 158.779   7
   0   0   0    0.00    0.00   0

TITL 1 in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  13.401735   5.921057  24.391702  90.0000  90.1424  90.0000
ZERR    8.00   0.000201   0.000105   0.000382   0.0000   0.0014   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 88.00 80.00 8.00 8.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum                10737
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.457
_oxdiff_exptl_absorpt_empirical_full_min  0.601
