# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2225078'
loop_
_audit_author_name
_audit_author_address
'Priya Pandey'
;University of Bologna
Italy
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'2,7-diheptylbenzo[b]benzo[4,5]thieno[2,3-d]thiophene '
_chemical_name_common            C7-BTBT-C7
_chemical_melting_point          401.15
_chemical_formula_moiety         'C28  H36  S2'
_chemical_formula_sum            'C28  H36  S2'
_chemical_formula_weight         436.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.260(6)
_cell_length_b                   7.9879(9)
_cell_length_c                   5.9104(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.662(16)
_cell_angle_gamma                90
_cell_volume                     1285.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    905
_cell_measurement_theta_min      3.7160
_cell_measurement_theta_max      22.5420

_exptl_crystal_description       sheets
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_reflns_number            5302
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.397
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2896
_reflns_number_gt                1550
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2896
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.46743(4) 0.38578(11) 0.21278(13) 0.0511(4) Uani 1 1 d . . . . .
C1 C 0.51072(13) 0.4637(4) 0.4092(5) 0.0411(9) Uani 1 1 d . . . . .
C2 C 0.56253(14) 0.4691(4) 0.4183(5) 0.0446(9) Uani 1 1 d . . . . .
C3 C 0.57991(14) 0.5512(4) 0.6196(5) 0.0459(9) Uani 1 1 d . . . . .
C7 C 0.59760(16) 0.4111(4) 0.2718(6) 0.0552(10) Uani 1 1 d . . . . .
H7 H 0.587440 0.354683 0.140180 0.066 Uiso 1 1 calc R U . . .
C4 C 0.62930(15) 0.5788(5) 0.6658(6) 0.0597(11) Uani 1 1 d . . . . .
H4 H 0.639817 0.634803 0.797177 0.072 Uiso 1 1 calc R U . . .
C6 C 0.64622(17) 0.4361(5) 0.3187(7) 0.0669(12) Uani 1 1 d . . . . .
H6 H 0.668842 0.395508 0.219237 0.080 Uiso 1 1 calc R U . . .
C5 C 0.66317(17) 0.5224(5) 0.5155(7) 0.0693(12) Uani 1 1 d . . . . .
C9 C 0.74146(19) 0.4762(7) 0.7548(9) 0.1044(17) Uani 1 1 d . . . . .
H9A H 0.739648 0.355906 0.733765 0.125 Uiso 1 1 calc R U . . .
H9B H 0.723743 0.503513 0.888480 0.125 Uiso 1 1 calc R U . . .
C8 C 0.71686(19) 0.5582(7) 0.5571(9) 0.0997(16) Uani 1 1 d . . . . .
H8A H 0.733739 0.525380 0.423207 0.120 Uiso 1 1 calc R U . . .
H8B H 0.720896 0.678273 0.574380 0.120 Uiso 1 1 calc R U . . .
C10 C 0.7950(2) 0.5256(8) 0.7964(11) 0.123(2) Uani 1 1 d . . . . .
H10A H 0.812895 0.487359 0.668062 0.147 Uiso 1 1 calc R U . . .
H10B H 0.796712 0.646847 0.797709 0.147 Uiso 1 1 calc R U . . .
C11 C 0.8204(2) 0.4657(10) 0.9984(12) 0.159(3) Uani 1 1 d . . . . .
H11A H 0.819284 0.344321 0.996771 0.190 Uiso 1 1 calc R U . . .
H11B H 0.802531 0.502900 1.127353 0.190 Uiso 1 1 calc R U . . .
C13 C 0.8986(4) 0.4614(16) 1.236(2) 0.282(6) Uani 1 1 d . . . . .
H13A H 0.880910 0.499805 1.364356 0.339 Uiso 1 1 calc R U . . .
H13B H 0.897560 0.339979 1.235950 0.339 Uiso 1 1 calc R U . . .
C12 C 0.8735(2) 0.5188(11) 1.0360(15) 0.179(3) Uani 1 1 d . . . . .
H12A H 0.891423 0.480696 0.907602 0.215 Uiso 1 1 calc R U . . .
H12B H 0.874644 0.640134 1.036123 0.215 Uiso 1 1 calc R U . . .
C14 C 0.9483(3) 0.5121(18) 1.267(2) 0.321(8) Uani 1 1 d . . . . .
H14A H 0.961919 0.466651 1.406937 0.482 Uiso 1 1 calc R U . . .
H14B H 0.966736 0.471770 1.143749 0.482 Uiso 1 1 calc R U . . .
H14C H 0.950040 0.632044 1.272515 0.482 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
S001 0.0802(8) 0.0441(5) 0.0287(5) -0.0091(4) -0.0015(4) -0.0031(5)
C1 0.070(3) 0.0280(16) 0.0252(16) 0.0003(13) 0.0013(16) 0.0017(17)
C2 0.077(3) 0.0296(17) 0.0267(17) 0.0068(14) -0.0024(18) 0.0036(18)
C3 0.070(3) 0.0357(18) 0.0318(19) 0.0030(14) -0.0031(17) -0.0014(18)
C7 0.080(3) 0.049(2) 0.036(2) -0.0021(16) 0.004(2) 0.013(2)
C4 0.084(3) 0.060(3) 0.035(2) 0.0018(17) -0.001(2) -0.008(2)
C6 0.083(3) 0.070(3) 0.049(3) 0.006(2) 0.011(2) 0.017(2)
C5 0.072(3) 0.079(3) 0.057(3) 0.015(2) 0.001(2) -0.003(2)
C9 0.078(4) 0.144(5) 0.090(4) 0.011(3) -0.003(3) -0.010(3)
C8 0.089(4) 0.133(4) 0.078(4) 0.005(3) 0.009(3) 0.000(3)
C10 0.082(4) 0.174(6) 0.112(5) 0.000(4) 0.000(4) -0.003(4)
C11 0.103(5) 0.251(9) 0.119(6) 0.008(5) -0.012(5) 0.001(5)
C13 0.150(9) 0.459(18) 0.231(12) 0.025(11) -0.069(9) -0.024(11)
C12 0.086(5) 0.265(10) 0.184(9) -0.002(7) -0.031(5) 0.002(5)
C14 0.122(8) 0.53(2) 0.300(16) -0.029(12) -0.077(9) -0.016(10)

_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
S001 C1 1.732(3) . ?
S001 C3 1.738(4) 3_666 ?
C1 C1 1.374(6) 3_666 ?
C1 C2 1.412(5) . ?
C2 C7 1.398(5) . ?
C2 C3 1.421(4) . ?
C3 C4 1.379(5) . ?
C7 C6 1.356(5) . ?
C4 C5 1.386(5) . ?
C6 C5 1.411(6) . ?
C5 C8 1.500(6) . ?
C9 C8 1.473(6) . ?
C9 C10 1.521(6) . ?
C10 C11 1.434(7) . ?
C11 C12 1.515(8) . ?
C13 C14 1.419(10) . ?
C13 C12 1.412(11) . ?

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
C1 S001 C3 90.84(17) . 3_666 ?
C1 C1 C2 114.7(4) 3_666 . ?
C1 C1 S001 112.0(4) 3_666 . ?
C2 C1 S001 133.3(2) . . ?
C7 C2 C1 132.7(3) . . ?
C7 C2 C3 117.4(4) . . ?
C1 C2 C3 109.9(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 S001 125.8(3) . 3_666 ?
C2 C3 S001 112.6(3) . 3_666 ?
C6 C7 C2 121.0(4) . . ?
C3 C4 C5 119.6(4) . . ?
C7 C6 C5 121.3(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 120.5(4) . . ?
C6 C5 C8 120.5(4) . . ?
C8 C9 C10 114.3(5) . . ?
C9 C8 C5 116.7(4) . . ?
C11 C10 C9 118.1(6) . . ?
C10 C11 C12 116.7(6) . . ?
C14 C13 C12 116.1(11) . . ?
C13 C12 C11 117.0(8) . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052

_shelx_res_file                  
;
TITL shelxt_a.res in P2(1)/c
    shelx.res
    created by SHELXL-2018/3 at 13:52:56 on 30-Sep-2021
CELL  0.71073  27.2598   7.9879   5.9104   90.000   92.662   90.000
ZERR     4.00   0.0062   0.0009   0.0006    0.000    0.016    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    CL   S
UNIT  56 72 0 0 0 4
MERG   2
FMAP   2
PLAN   20
ACTA 50
BOND
LIST   6
L.S.  10
WGHT    0.069800
FVAR       4.89212
S001  6    0.467433    0.385781    0.212784    11.00000    0.08020    0.04405 =
         0.02865   -0.00909   -0.00149   -0.00310
C1    1    0.510719    0.463659    0.409228    11.00000    0.06998    0.02800 =
         0.02523    0.00032    0.00128    0.00174
C2    1    0.562530    0.469058    0.418307    11.00000    0.07712    0.02956 =
         0.02670    0.00685   -0.00237    0.00363
C3    1    0.579910    0.551248    0.619564    11.00000    0.06967    0.03572 =
         0.03180    0.00302   -0.00307   -0.00138
C7    1    0.597602    0.411139    0.271759    11.00000    0.08019    0.04912 =
         0.03634   -0.00212    0.00426    0.01291
AFIX  43
H7    2    0.587440    0.354683    0.140180    11.00000   -1.20000
AFIX   0
C4    1    0.629295    0.578750    0.665810    11.00000    0.08383    0.05987 =
         0.03513    0.00179   -0.00058   -0.00809
AFIX  43
H4    2    0.639817    0.634803    0.797177    11.00000   -1.20000
AFIX   0
C6    1    0.646216    0.436095    0.318711    11.00000    0.08340    0.06952 =
         0.04856    0.00607    0.01112    0.01711
AFIX  43
H6    2    0.668842    0.395508    0.219237    11.00000   -1.20000
AFIX   0
C5    1    0.663169    0.522426    0.515504    11.00000    0.07175    0.07912 =
         0.05684    0.01529    0.00139   -0.00317
C9    1    0.741465    0.476219    0.754770    11.00000    0.07826    0.14405 =
         0.09022    0.01060   -0.00339   -0.00956
AFIX  23
H9A   2    0.739648    0.355906    0.733765    11.00000   -1.20000
H9B   2    0.723743    0.503513    0.888480    11.00000   -1.20000
AFIX   0
C8    1    0.716857    0.558234    0.557116    11.00000    0.08949    0.13259 =
         0.07756    0.00474    0.00892   -0.00037
AFIX  23
H8A   2    0.733739    0.525380    0.423207    11.00000   -1.20000
H8B   2    0.720896    0.678273    0.574380    11.00000   -1.20000
AFIX   0
C10   1    0.795006    0.525555    0.796431    11.00000    0.08226    0.17394 =
         0.11171    0.00020    0.00018   -0.00324
AFIX  23
H10A  2    0.812895    0.487359    0.668062    11.00000   -1.20000
H10B  2    0.796712    0.646847    0.797709    11.00000   -1.20000
AFIX   0
C11   1    0.820413    0.465689    0.998449    11.00000    0.10334    0.25142 =
         0.11947    0.00823   -0.01170    0.00087
AFIX  23
H11A  2    0.819284    0.344321    0.996771    11.00000   -1.20000
H11B  2    0.802531    0.502900    1.127353    11.00000   -1.20000
AFIX   0
C13   1    0.898616    0.461358    1.235560    11.00000    0.14976    0.45898 =
         0.23096    0.02494   -0.06874   -0.02380
AFIX  23
H13A  2    0.880910    0.499805    1.364356    11.00000   -1.20000
H13B  2    0.897560    0.339979    1.235950    11.00000   -1.20000
AFIX   0
C12   1    0.873519    0.518761    1.035995    11.00000    0.08562    0.26460 =
         0.18367   -0.00205   -0.03061    0.00199
AFIX  23
H12A  2    0.891423    0.480696    0.907602    11.00000   -1.20000
H12B  2    0.874644    0.640134    1.036123    11.00000   -1.20000
AFIX   0
C14   1    0.948349    0.512056    1.267253    11.00000    0.12204    0.53387 =
         0.30037   -0.02941   -0.07690   -0.01552
AFIX  33
H14A  2    0.961919    0.466651    1.406937    11.00000   -1.50000
H14B  2    0.966736    0.471770    1.143749    11.00000   -1.50000
H14C  2    0.950040    0.632044    1.272515    11.00000   -1.50000
AFIX   0
HKLF    4




REM  shelxt_a.res in P2(1)/c
REM wR2 = 0.1933, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0819 for 1550 Fo > 4sig(Fo) and 0.1605 for all 2896 data
REM 136 parameters refined using 0 restraints

END

WGHT      0.0669      0.0000

REM Highest difference peak  0.325,  deepest hole -0.259,  1-sigma level  0.052
Q1    1   0.5007  0.4488  0.2666  11.00000  0.05    0.32
Q2    1   0.4845  0.3880  0.3586  11.00000  0.05    0.26
Q3    1   0.5692  0.4620  0.2859  11.00000  0.05    0.26
Q4    1   0.4363  0.4563  0.2143  11.00000  0.05    0.23
Q5    1   0.5801  0.5394  0.4491  11.00000  0.05    0.22
Q6    1   0.6513  0.4989  0.6509  11.00000  0.05    0.22
Q7    1   0.4993  0.3124  0.2115  11.00000  0.05    0.22
Q8    1   0.5591  0.3746  0.1043  11.00000  0.05    0.21
Q9    1   0.4419  0.2828  0.2428  11.00000  0.05    0.20
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   2   1  -2 1148.41 278.594   2
   2   1  -1 47065.2 1072.44   2
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   2  -1  -1 45640.8 855.253   2
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   2   1   3 113.491 153.777   3
   2   1   4 3584.53 459.847   3
   2  -1   4 3120.94 508.922   3
   2  -1   5 6267.54 809.719   3
   2   1   5 8735.27 853.898   3
   2   1   6 2837.11 565.223   3
   2  -1   6 970.587 454.148   3
   2  -1   7 608.513 408.980   3
   2   1   7 824.924 404.631   3
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   2   2  -2 95.7007 259.246   2
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   2  -2   0 717.409 131.123   3
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   2   2   1 73641.3 718.965   2
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   2   2   4 4424.48 480.878   3
   2   2   5 376.075 290.757   3
   2  -2   5-368.137 388.199   3
   2   2   6 436.819 251.789   3
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   2  -3   1 15525.1 722.211   3
   2  -3   2-12.4234 200.915   3
   2   3   2 55.7641 75.1623   2
   2   3   2 351.245 75.4137   3
   2   3   3 8668.63 457.895   3
   2  -3   3 9021.47 787.012   3
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   2   3   4 3965.15 395.146   3
   2  -3   4 2618.95 477.263   3
   2   3   5 437.605 227.202   3
   2  -3   5 301.629 305.852   3
   2  -3   6 1115.76 430.542   3
   2  -3   7 2181.13 706.429   3
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   2  -4  -1 2864.99 158.552   3
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   2   4  -1 3187.09 440.796   1
   2  -4   0 21209.4 776.260   3
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   2   4   0 20476.3 1074.72   1
   2  -4   1 8445.40 572.771   3
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   2  -4   2 15577.3 940.267   3
   2   4   2 17066.2 589.824   2
   2  -4   3 597.482 254.639   3
   2   4   3 470.295 233.077   2
   2  -4   4 1166.98 367.685   3
   2   4   4 2323.22 254.765   3
   2  -4   5 325.521 298.290   3
   2  -4   6 1202.31 513.542   3
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   2  -5  -1 233.436 90.7729   3
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   2  -5   0 205.587 128.449   3
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   2   5   0 554.932 272.981   1
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   2  -5   1 6834.61 585.410   3
   2   5   2 10490.0 496.601   2
   2  -5   2 11640.1 881.348   3
   2  -5   3 1916.07 443.734   3
   2   5   3 2325.60 338.379   2
   2  -5   4 392.232 321.287   3
   2  -5   5 1242.26 486.521   3
   2  -5   6 1051.20 511.733   3
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   2  -6  -1 4993.46 318.135   3
   2   6  -1 4589.14 609.366   1
   2  -6   0 1183.25 259.198   3
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   2   6   0 2122.31 446.660   1
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   2  -6   1 1382.27 302.440   3
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   2   6   2 2397.25 278.861   2
   2  -6   2 2279.61 396.874   3
   2  -6   3 2953.91 525.794   3
   2  -6   4-242.603 247.821   3
   2  -6   5-766.485 407.867   3
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   2   7  -1 467.769 268.391   1
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   2   7   0 1128.58 375.601   1
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   2  -7   0 463.904 157.951   3
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   2   7   1 495.082 277.450   1
   2  -7   1 412.294 208.834   3
   2  -7   2 8324.53 805.800   3
   2  -7   3 870.503 378.512   3
   2  -7   4 1089.19 468.315   3
   2  -7   5 728.637 423.688   3
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  -2   8   1 214.149 261.096   1
   2   8  -1 67.0776 216.022   1
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  -2   8   0 1839.39 517.945   1
   2   8   0 2138.93 495.213   1
   2   8   1 583.965 277.613   1
   2  -8   1 199.029 171.888   3
   2  -8   2 737.698 296.599   3
   2  -8   3 2059.79 538.066   3
   2  -8   4 1147.12 459.373   3
  -2   9   4 83.8490 252.350   1
  -2  -9   4 871.388 419.774   3
  -2   9   3 94.5011 221.563   1
  -2  -9   3 156.448 237.850   3
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  -2   9   1 746.696 371.724   1
   2   9  -1 209.692 295.448   1
   2   9   0 273.123 290.879   1
  -2   9   0 100.083 268.645   1
   2   9   1 962.757 355.388   1
   2  -9   2 239.066 184.902   3
   2   9   2 182.554 238.742   1
   2  -9   3 1641.58 456.313   3
   2  -9   4 792.288 435.283   3
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   2  10   0 324.590 345.186   1
  -2  10   0 626.087 391.358   1
   2  10   1 921.571 384.678   1
  -3   0   7 412.017 330.656   3
  -3   0   6 17390.4 1391.09   3
  -3   0   5 120.571 253.176   3
  -3   0   4 1967.19 345.941   3
  -3   0   3 106.669 158.343   2
  -3   0   2 5895.63 485.931   2
   3   0  -2 6524.78 475.345   2
  -3   0   1-1.61547 69.0114   2
   3   0  -1 149.754 89.1972   2
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   3   0   1 22.4183 98.9430   3
   3   0   2 5.58270 116.409   3
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  -3   0  -3 56.0557 161.266   2
   3   0   3 303.550 239.290   3
   3   0   4 59.9226 189.174   3
   3   0   5 77.0706 259.288   3
   3   0   6 462.081 339.230   3
   3   0   7 298.135 315.768   3
  -3   1   7 1047.84 383.605   3
  -3  -1   7 1180.30 485.515   3
  -3  -1   6 2875.99 605.974   3
  -3   1   6 3148.65 562.281   3
  -3   1   5 35937.7 1597.78   3
  -3  -1   5 35543.2 1796.58   3
  -3  -1   4 3544.80 502.238   3
  -3   1   4 3593.27 449.973   3
  -3   1   4 2282.41 657.701   2
  -3   1   3 2673.31 383.583   2
  -3   1   2 474.976 143.095   2
   3  -1  -2 404.675 151.511   2
  -3  -1   2 516.652 200.827   2
   3   1  -2 459.742 174.737   2
   3   1  -1 337780. 2750.93   2
   3  -1  -1 330540. 2525.00   2
  -3  -1   1 321883. 2350.65   1
  -3   1   1 325740. 2480.15   2
   3   1   0 1858.51 114.821   2
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   3   1   1 977.897 128.889   3
   3  -1   1 972.304 195.730   3
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  -3  -1  -1 216.912 83.6188   2
  -3   1  -1 740.218 167.674   3
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   3  -1   2 18680.5 838.717   3
  -3   1  -2 17618.9 863.954   3
   3   1   2 17551.3 697.256   3
  -3  -1  -2 18724.5 694.364   2
   3   1   3 2130.86 338.962   3
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   3  -1   3 2563.04 439.915   3
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   3  -1   4 7992.97 825.131   3
   3   1   4 7947.66 724.160   3
   3  -1   5 5757.14 754.750   3
   3   1   5 7921.69 852.628   3
   3   1   6 2303.07 531.213   3
   3  -1   6 2114.91 576.222   3
   3   1   7 580.780 371.156   3
   3  -1   7 632.527 379.800   3
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  -3  -2   6 3810.10 723.497   3
  -3   2   6 3538.77 637.332   3
  -3   2   5 8031.59 1418.18   2
  -3  -2   5 10367.8 1164.08   3
  -3   2   5 9097.86 773.106   3
  -3   2   4 2441.98 461.075   2
  -3  -2   4 2387.06 453.275   3
  -3   2   4 2586.38 368.812   3
  -3   2   3 8271.86 554.491   3
  -3  -2   3 9321.27 793.824   3
  -3   2   3 8609.96 637.672   2
   3   2  -2 309.342 243.804   2
  -3  -2   2 239.913 132.564   1
  -3   2   2 220.152 125.320   2
   3  -2  -2 81.3058 101.483   2
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   3   2  -1 23449.5 783.849   1
  -3   2   1 25499.6 458.836   3
  -3   2   1 24766.7 740.540   2
   3  -2   0 4251.31 263.693   3
  -3   2   0 3871.41 277.510   3
  -3   2   0 4089.37 306.435   1
   3  -2   0 4180.37 321.425   1
  -3   2  -1 739.964 196.095   3
   3  -2   1 631.086 116.836   3
  -3  -2  -1 1084.09 116.059   3
   3   2   2 1408.79 187.010   3
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  -3  -2  -2 1419.00 193.754   3
   3  -2   2 1293.53 279.389   3
   3   2   3 2518.48 292.686   3
   3  -2   3 2330.47 379.715   3
  -3  -2  -3 2849.47 369.325   2
   3   2   4 21.8257 132.152   3
   3  -2   4-479.403 278.795   3
   3   2   5 307.805 233.671   3
   3  -2   5-266.966 339.072   3
   3  -2   6-49.9497 281.806   3
   3   2   6 315.143 253.187   3
   3  -2   7 1212.67 549.395   3
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  -3  -3   6 6244.56 1005.25   3
  -3  -3   5 3159.49 654.092   3
  -3   3   5 2721.18 443.529   3
  -3   3   4 13001.9 936.424   2
  -3   3   4 11980.7 713.935   3
  -3  -3   4 11991.8 1051.75   3
  -3   3   3 377.618 129.401   3
  -3   3   3 557.932 235.555   2
  -3  -3   3-20.1899 266.067   3
  -3   3   2 734.851 165.104   2
  -3   3   2 1133.00 102.125   3
   3  -3  -1 24761.3 480.127   3
  -3   3   1 23971.0 581.458   3
   3   3  -1 26971.1 980.406   1
  -3   3   0 1766.81 256.109   1
  -3   3   0 1759.34 240.549   3
   3  -3   0 1450.12 190.933   3
   3   3   1 8721.41 291.211   2
  -3   3  -1 9602.21 667.875   3
   3  -3   1 9032.69 599.025   1
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   3  -3   1 8480.44 553.347   3
   3  -3   2 20059.4 978.238   3
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   3   3   2 19537.9 448.475   3
   3  -3   3 8177.06 753.580   3
   3   3   3 7989.29 461.333   3
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   3   3   4 9821.56 615.703   3
   3  -3   4 9122.72 923.726   3
   3   3   5 800.512 245.775   3
   3  -3   5 677.998 403.355   3
   3  -3   6 559.909 395.546   3
   3  -3   7 2092.48 699.451   3
  -3  -4   6 557.209 369.182   3
  -3   4   5 333.740 354.778   2
  -3  -4   5 887.573 456.104   3
  -3   4   4 15596.9 565.297   3
  -3  -4   4 18980.0 1406.01   3
  -3   4   4 16655.0 1059.10   2
  -3  -4   3 350.152 221.030   3
  -3   4   3 374.901 171.316   2
  -3   4   2 9058.17 577.097   2
  -3  -4   2 6209.88 575.565   3
   3  -4  -1 691.508 108.410   3
   3   4  -1 718.983 257.434   1
   3  -4   0 3133.39 307.073   3
  -3   4   0 2882.44 375.982   3
  -3   4   0 3060.67 381.217   1
   3  -4   1 141.072 251.065   3
  -3  -4  -1 1335.87 156.362   3
   3  -4   2 2217.41 311.264   3
   3   4   2 2620.20 231.910   2
   3  -4   3 336.297 268.849   3
   3   4   3 790.144 446.189   2
   3   4   4 69.5211 112.007   3
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   3  -4   5 629.507 411.410   3
   3  -4   6 2317.80 714.619   3
  -3  -5   6 76.0405 260.594   3
  -3   5   5 1007.46 419.987   2
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  -3  -5   4 2023.06 512.336   3
  -3   5   4 1693.52 352.537   2
  -3   5   3 3936.46 439.800   2
  -3  -5   3 3767.34 568.586   3
  -3   5   2 67.5147 127.463   2
  -3  -5   2-351.823 264.426   3
  -3   5   1 1544.97 318.537   1
  -3  -5   1 1115.70 218.710   3
   3  -5  -1 1400.69 163.784   3
   3   5  -1 1463.79 343.317   1
   3   5   0 2075.02 402.754   1
   3  -5   0 1944.45 281.367   3
  -3   5   0 1898.82 346.647   1
  -3  -5   0 1394.63 249.312   3
   3  -5   1 10370.7 736.598   3
  -3  -5  -1 6688.74 366.984   3
   3  -5   2 155.583 171.896   3
   3   5   2 716.089 137.690   2
   3   5   3 3942.40 501.060   2
   3  -5   3 7466.48 810.113   3
   3  -5   4 34.8568 251.546   3
   3  -5   5 2081.29 622.771   3
   3  -5   6 1144.65 545.428   3
  -3  -6   5 2166.88 625.285   3
  -3   6   4 776.191 244.312   2
  -3  -6   4 1898.59 532.050   3
  -3   6   3 9677.17 715.332   2
  -3  -6   3 8401.12 844.845   3
  -3  -6   2-588.657 278.767   3
  -3   6   2 177.100 151.259   2
  -3  -6   1 2171.97 356.687   3
  -3   6   1 2774.78 439.060   1
   3  -6  -1 3057.10 266.593   3
   3   6  -1 3486.92 582.679   1
  -3  -6   0-183.151 165.012   3
  -3   6   0 50.7280 191.848   1
   3  -6   0-123.801 111.693   3
  -3  -6  -1 2364.14 222.859   3
   3  -6   1 4047.80 503.085   3
   3  -6   2-320.280 183.893   3
   3   6   2 207.067 125.568   2
   3  -6   4 102.093 269.655   3
   3  -6   5 188.254 309.595   3
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   3   7  -1 394.493 286.289   1
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   3   7   1 372.761 231.162   1
   3  -7   1 333.714 202.028   3
   3  -7   2 4254.87 634.099   3
   3  -7   3 434.279 328.093   3
   3  -7   4 1161.89 444.773   3
   3  -7   5 561.030 380.092   3
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   3   8  -1 343.555 302.022   1
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   3   8   0 2668.70 543.605   1
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   3   8   1 335.492 300.859   1
   3  -8   1-115.633 134.543   3
   3  -8   2 661.624 268.356   3
   3  -8   3 721.101 356.234   3
   3  -8   4 219.347 289.446   3
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   3   9  -1-58.6331 248.259   1
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   3   9   2 175.319 268.495   1
   3  -9   3 1260.31 420.889   3
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   3  10   1 238.766 302.247   1
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   4   0  -2 41086.7 1134.98   2
   4   0  -1 79.2716 92.8598   2
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   4   0   1-62.6075 93.1507   3
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   4   0   3 464.654 267.035   3
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   4   0   4-17.8942 195.070   3
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   4   1  -2 3173.75 368.034   2
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   4   1  -1 90315.9 1201.41   1
   4  -1  -1 92642.8 1443.05   2
   4   1  -1 89748.9 1385.94   2
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   4   1   0 4637.97 212.863   2
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   4  -1   0 4785.95 266.331   3
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   4  -1   1 42820.7 1060.08   3
   4   1   1 43523.1 827.118   3
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   4  -1   2 38616.7 1247.11   3
   4   1   2 39793.2 1040.86   3
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   4   1   3 95005.9 2040.18   3
   4  -1   3 92577.5 2251.31   3
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   4  -1   4 9098.15 861.238   3
   4   1   4 9962.65 815.933   3
   4  -1   5 4810.51 742.839   3
   4   1   5 5218.43 712.726   3
   4   1   6 1846.67 497.156   3
   4  -1   6 1524.57 532.477   3
   4  -1   7 190.103 274.561   3
   4   1   7 433.327 351.040   3
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  -4   2   6 4320.89 646.073   3
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  -4   2   5 10937.6 841.015   3
  -4   2   5 8532.21 1200.76   2
  -4   2   4 772.599 210.375   3
  -4  -2   4 792.647 294.632   3
  -4   2   4 841.177 303.767   2
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   4  -2  -2 4263.08 402.702   2
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   4   2  -2 3556.69 494.199   2
   4   2  -1 481.619 207.392   2
   4   2  -1 851.743 172.702   1
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   4   2   0 2489.99 198.432   2
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   4  -2   0 2505.03 216.482   3
   4  -2   0 2624.85 254.741   1
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   4   2   1 8120.65 330.264   3
   4  -2   1 8652.42 529.706   3
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  -4   2  -2 313.206 221.174   3
   4   2   2 452.030 158.770   3
   4  -2   2 307.943 246.541   3
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   4  -2   3 1766.58 356.183   3
   4   2   3 1610.60 260.885   3
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   4   2   4 473.884 221.485   3
   4  -2   4 307.676 230.624   3
   4   2   5 868.058 301.247   3
   4  -2   5 377.318 315.599   3
   4   2   6-14.0480 199.473   3
   4  -2   6 70.6681 277.175   3
   4  -2   7 2543.92 718.893   3
  -4  -3   7 590.795 404.355   3
  -4  -3   6 3660.33 766.099   3
  -4   3   5 1869.77 394.733   3
  -4  -3   5 2151.22 594.677   3
  -4   3   5 1904.80 508.008   2
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  -4  -3   4 10528.1 1007.72   3
  -4   3   3 406.263 214.996   2
  -4   3   3 46.0433 101.777   3
  -4   3   2 1711.73 146.430   3
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   4  -3  -1 358.849 94.6407   3
   4   3  -1-7.86009 254.962   2
   4   3  -1 320.990 185.915   1
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   4  -3   0 3501.66 307.187   3
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   4  -3   1 4456.65 438.465   3
   4  -3   1 4645.00 438.149   1
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   4   3   2 50836.1 844.243   3
   4  -3   2 53483.9 1621.24   3
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   4   3   3 50.7142 112.800   3
   4  -3   3-230.678 199.133   3
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   4   3   4 14005.8 763.110   3
   4  -3   4 13725.1 1150.71   3
   4  -3   5 2507.28 651.713   3
   4   3   5 2564.12 423.461   3
   4  -3   6 760.352 431.235   3
   4  -3   7 2069.69 684.646   3
  -4  -4   6 978.134 482.226   3
  -4   4   5 1055.18 382.262   2
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  -4   4   4 13056.9 587.416   3
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  -4  -4   3 1358.47 337.504   3
  -4   4   3 1381.50 272.990   2
  -4   4   3 1122.78 102.973   3
  -4   4   3 1031.51 123.404   3
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   4  -4  -1 204.342 82.3513   3
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   4   4  -1 525.881 207.160   1
   4  -4   0 1048.52 203.711   3
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  -4   4   0 1041.08 219.509   1
   4  -4   1 9925.50 690.259   3
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   4   4   2-6.16742 85.8977   2
   4  -4   3 1455.18 400.128   3
   4   4   4 971.875 190.695   3
   4  -4   4 118.438 215.430   3
   4  -4   5 627.746 419.910   3
   4  -4   6 2000.50 668.429   3
  -4  -5   6 152.621 311.781   3
  -4  -5   5 329.289 309.098   3
  -4   5   5 1080.50 387.872   2
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  -4  -5   3 1727.38 413.202   3
  -4   5   3 2436.56 380.924   2
  -4   5   2 93.9868 160.264   2
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   4   5  -1 1196.36 354.678   1
   4  -5  -1 879.970 139.750   3
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  -4   5   0 2992.44 449.514   1
   4   5   0 3103.22 527.581   1
   4  -5   0 2816.24 322.967   3
   4  -5   1 11907.2 775.765   3
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   4  -5   2-309.397 217.657   3
   4   5   2 438.200 119.510   2
   4  -5   3 7948.85 837.936   3
   4  -5   4 166.570 248.576   3
   4  -5   5 3605.24 773.712   3
   4  -5   6 1313.89 573.769   3
  -4  -6   5 1949.02 586.075   3
  -4   6   4 1276.92 323.939   2
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  -4   6   3 9631.10 750.941   2
  -4  -6   3 8002.50 851.500   3
  -4   6   2 607.297 232.061   2
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  -4   6   1 1885.09 402.249   1
   4   6  -1 2729.06 496.228   1
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   4  -6  -1 2079.84 219.866   3
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   4   6   0 743.846 298.286   1
   4  -6   0 786.619 183.415   3
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   4  -6   1 5094.60 574.985   3
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   4  -6   2 665.445 326.796   3
   4   6   2 379.453 97.9143   2
   4  -6   3-703.594 411.442   3
   4  -6   4 422.316 390.606   3
   4  -6   5 1839.19 614.862   3
  -4  -7   5 425.909 332.637   3
  -4  -7   4 235.496 240.860   3
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  -4   7   2 608.755 243.538   2
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   4   7  -1 185.513 292.184   1
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   4  -7   0 4461.11 442.703   3
   4   7   0 4501.37 646.879   1
  -4   7   0 4085.05 642.276   1
   4  -7   1-98.6224 132.914   3
   4  -7   2 3432.20 580.441   3
   4  -7   3-230.213 232.810   3
   4  -7   4 1882.70 558.976   3
   4  -7   5 434.519 335.163   3
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  -4  -8   3 1174.86 385.292   3
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  -4   8   2 3441.16 549.173   1
  -4  -8   2 4078.38 578.898   3
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   4   8  -1 321.040 307.436   1
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   4   8   0 2324.97 506.520   1
  -4   8   0 2591.94 571.085   1
   4  -8   1 187.716 135.746   3
   4   8   1 306.301 297.457   1
   4  -8   2 951.134 324.758   3
   4  -8   3 454.218 275.036   3
   4  -8   4 350.313 260.988   3
  -4   9   4 73.5313 244.763   1
  -4  -9   4 315.966 306.359   3
  -4  -9   3 200.103 244.073   3
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  -4   9   1 152.101 240.312   1
   4   9  -1 549.532 370.537   1
   4   9   0-188.261 207.985   1
   4   9   1 1407.87 435.047   1
   4  -9   2 262.855 218.267   3
   4   9   2 559.905 343.383   1
   4  -9   3 1548.26 467.571   3
   4  -9   4 398.858 290.300   3
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  -5   0   7 314.726 274.692   3
  -5   0   6 8970.48 960.499   3
  -5   0   5 426.646 287.525   3
  -5   0   4 7099.87 949.152   2
  -5   0   3-3.68021 178.172   2
   5   0  -2 4814.91 419.115   2
  -5   0   2 4176.82 413.097   2
   5   0  -1 2.25244 75.6143   2
  -5   0   1-33.0285 82.1907   2
   5   0   0 9897.24 408.146   3
  -5   0   0 9276.82 397.985   3
  -5   0  -1 133.378 118.707   3
   5   0   1 159.098 131.461   3
   5   0   2 33069.2 1084.67   3
  -5   0  -2 31361.6 1075.69   3
   5   0   3 62.1862 190.351   3
   5   0   4 174.721 193.709   3
   5   0   5 481.571 302.637   3
   5   0   6 3907.88 721.970   3
   5   0   7-189.970 288.067   3
  -5  -1   7 387.968 305.356   3
  -5   1   7 1276.56 423.543   3
  -5  -1   6-159.944 290.507   3
  -5   1   6 218.992 230.476   3
  -5   1   5-244.771 267.743   3
  -5  -1   5-357.619 236.692   3
  -5   1   4 335.802 242.573   2
  -5   1   4 63.3945 153.291   3
  -5  -1   4 317.282 224.105   3
  -5  -1   3 307.621 213.424   2
  -5   1   3 679.904 227.464   2
  -5  -1   2 2624.80 401.819   2
   5  -1  -2 3663.00 372.817   2
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   5   1  -2 2877.09 351.643   2
  -5   1   2 3617.13 362.723   2
   5   1  -1 56986.4 1108.80   2
   5   1  -1 57010.7 935.183   1
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  -5   1   1 58908.6 1202.42   2
  -5  -1   1 56038.9 1179.94   2
   5  -1   0 16288.8 548.885   3
  -5  -1   0 17426.8 428.922   2
  -5  -1   0 17701.9 570.570   3
  -5   1   0 17912.6 554.993   3
   5   1   0 17083.4 464.006   2
  -5   1  -1 17220.3 666.820   3
   5   1   1 15298.3 547.187   3
   5  -1   1 15272.3 664.944   3
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   5  -1   2 16665.7 839.846   3
  -5   1  -2 16695.0 867.433   3
   5   1   2 16554.8 701.062   3
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   5   1   3 60665.7 1637.58   3
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   5  -1   3 61012.3 1856.94   3
   5   1   4 9409.93 787.356   3
   5  -1   4 9068.63 872.373   3
   5  -1   5 2995.63 597.848   3
   5   1   5 2712.80 509.929   3
   5   1   6 1120.15 386.803   3
   5  -1   6 1608.92 525.993   3
   5   1   7 395.150 318.110   3
   5  -1   7-3.95967 344.420   3
  -5  -2   7 1605.33 564.410   3
  -5   2   6 578.452 352.435   3
  -5  -2   6 716.662 424.800   3
  -5   2   5 8623.98 739.888   3
  -5  -2   5 9689.98 1007.29   3
  -5   2   5 10268.6 1159.71   2
  -5   2   4-94.9638 142.792   3
  -5   2   4 111.420 185.174   2
  -5   2   3 4915.49 497.437   2
  -5   2   2 119.170 148.761   2
  -5  -2   2-22.2881 137.215   1
   5  -2  -2 23.0866 149.965   2
   5   2  -2 266.083 169.905   2
   5   2  -1 1410.54 264.894   2
  -5   2   1 1888.17 167.742   3
   5   2  -1 2046.56 248.045   1
   5  -2   0 161.365 104.978   1
  -5   2   0 54.1180 81.0348   3
   5   2   0 39.6269 47.4946   2
   5  -2   0 186.527 112.102   3
  -5  -2  -1 3116.62 232.155   3
   5   2   1 3114.11 238.554   3
   5  -2   1 3127.24 338.132   3
  -5   2  -1 2912.27 349.766   3
  -5  -2  -2 20296.9 648.203   2
   5   2   2 18998.0 670.138   3
   5  -2   2 17124.1 935.747   3
  -5  -2  -2 19572.5 695.896   3
   5   2   3 1805.30 280.789   3
   5  -2   3 2480.22 448.718   3
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  -5  -2  -3 1977.17 297.068   3
   5   2   4 579.877 221.464   3
   5  -2   4 656.926 296.250   3
   5   2   5 1383.39 370.347   3
   5  -2   5 1855.94 586.333   3
   5   2   6 189.389 260.609   3
   5  -2   6 308.320 297.177   3
   5  -2   7 3317.15 764.276   3
  -5  -3   7-29.3234 238.762   3
  -5  -3   6-170.224 231.026   3
  -5   3   6 5209.16 1095.02   2
  -5   3   5 51.7607 181.821   2
  -5   3   5 60.1081 211.402   3
  -5  -3   5 336.351 346.242   3
  -5  -3   4 1127.97 365.644   3
  -5   3   4 1458.68 257.386   3
  -5   3   4 2127.22 428.115   2
  -5   3   3 191.139 173.138   2
  -5   3   2 3040.73 384.071   2
  -5   3   2 2688.99 200.828   3
   5  -3  -1 124.565 89.3816   3
   5   3  -1 22.9776 173.086   2
   5   3  -1 105.165 180.379   1
  -5   3   1 472.837 219.766   1
  -5   3   1 33.0403 81.8898   3
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   5  -3   0 11686.7 546.456   3
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   6  -1   5 1398.95 506.367   3
   6   1   6 760.693 362.870   3
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   6   1   7 78.1240 272.840   3
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   6   2  -2 3577.16 482.792   2
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   6  -2  -2 3569.53 396.250   2
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   6   2   6 948.212 362.958   3
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   6   3   4 7414.17 607.391   3
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   6   3   5 3948.44 504.332   3
   6  -3   5 2684.62 640.899   3
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   6   4  -1 1090.69 277.893   1
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   6   4   4 5219.93 428.128   3
   6  -4   4 5633.34 808.636   3
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   6  -4   6 2446.70 702.332   3
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   6   5  -1 8035.89 737.955   1
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   6  -5   0 3598.52 384.919   3
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   6  -5   1 17549.3 975.491   3
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   6  -5   3 3146.22 569.828   3
   6  -5   4 858.241 425.127   3
   6  -5   5 3947.69 789.972   3
   6  -5   6 1272.21 613.959   3
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   6  -6  -1 223.048 119.758   3
   6   6  -1 139.056 185.255   1
   6   6   0 652.515 339.721   1
   6   6   0-4.56771 208.873   2
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   6   6   1 142.985 123.030   2
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   6  -6   1 611.213 248.268   3
   6  -6   2 178.916 239.936   3
   6  -6   3 1353.37 431.847   3
   6  -6   4 1513.60 493.328   3
   6  -6   5 4030.11 818.003   3
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   6   7  -2 2124.73 501.021   1
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   6   7  -1 828.739 349.952   1
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   6   7   0 7516.95 825.700   1
   6  -7   0 8469.78 618.222   3
   6  -7   1 144.618 153.658   3
   6  -7   2 3935.92 594.321   3
   6  -7   3 1112.25 400.864   3
   6  -7   4 1232.22 462.161   3
   6  -7   5 150.820 334.139   3
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   6   8  -1 215.231 233.906   1
   6   8   0 839.004 349.339   1
   6  -8   1 116.861 185.515   3
   6   8   1-76.1164 185.909   1
   6  -8   2 201.532 241.227   3
   6  -8   3 1330.77 442.319   3
   6  -8   4 655.841 349.470   3
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   6   9  -1 2070.75 595.931   1
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   6   9   0 713.966 370.968   1
   6   9   1 1248.99 394.170   1
   6  -9   2 55.0637 179.025   3
   6   9   2 743.014 380.597   1
   6  -9   3 759.258 343.492   3
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  -7   0   7 546.892 328.391   3
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  -7   0   5-159.146 212.745   3
  -7   0   5 299.833 381.871   2
  -7   0   4 9419.65 834.869   2
  -7   0   3 23.5071 162.714   2
  -7   0   2 110590. 2068.87   2
   7   0  -2 109183. 2019.76   2
  -7   0   1-97.7303 87.5424   2
   7   0  -1 52.2971 114.828   2
   7   0   0 6929.33 420.014   3
  -7   0   0 7392.54 408.302   3
   7   0   1 256.709 153.694   3
  -7   0  -1 87.3250 108.746   3
   7   0   2 191.697 185.073   3
  -7   0  -2 224.076 167.867   3
   7   0   3 257.037 198.800   3
   7   0   4 3641.70 560.538   3
   7   0   5 411.924 309.472   3
   7   0   6 9008.84 1071.44   3
   7   0   7 330.864 289.216   3
  -7   1   7 628.190 317.447   3
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  -7   1   6-113.251 160.822   3
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   7   1   2 29031.2 1008.40   3
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   7   1   3 15545.2 850.977   3
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   7   2  -2 14256.8 882.519   2
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   7   3  -1 13791.0 770.930   1
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   7  -3   2 25702.8 1207.61   3
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   7   3   2 26303.8 813.289   3
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   7  -3   3 1325.01 366.688   3
   7   3   4 4178.94 468.141   3
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   7  -3   4 4442.30 687.744   3
   7   3   5 2192.60 395.551   3
   7  -3   5 1984.51 584.325   3
   7  -3   6 687.061 413.364   3
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   7   4  -2 2441.77 394.473   1
   7   4  -1 3645.85 475.785   1
   7  -4  -1 4439.55 329.407   3
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   7   4  -1 3924.22 481.168   2
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   7   4   0 787.305 172.617   2
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   7  -4   2 415.682 248.133   3
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   7   4   3 826.471 185.062   3
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   7  -4   3 402.493 260.566   3
   7  -4   4 5318.07 784.997   3
   7   4   4 4826.94 410.976   3
   7  -4   5 427.047 343.598   3
   7  -4   6 3689.02 827.434   3
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   7   5  -2 486.487 284.037   1
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   7   5  -1 12849.3 929.538   1
   7  -5  -1 13145.3 595.330   3
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   7   5  -1 11953.0 878.557   2
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   7   5   0 4911.47 450.855   2
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   7  -5   0 5053.40 463.093   3
   7  -5   1 14707.2 923.102   3
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   7  -5   2-5.23040 176.344   3
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   7  -5   3 3065.90 564.797   3
   7  -5   4 376.394 349.479   3
   7  -5   5 1941.86 597.644   3
   7  -5   6 1702.69 612.952   3
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   7   6  -2 1021.89 373.068   1
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   7  -6  -1 96.7349 111.700   3
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   7   6  -1 291.659 223.308   1
   7   6   0-59.9880 133.746   2
   7  -6   0 320.579 184.975   3
   7   6   0 399.700 284.767   1
   7  -6   1 104.403 191.655   3
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   7   6   1 13.8613 83.0715   2
   7  -6   2 223.310 258.229   3
   7  -6   3 1227.97 408.147   3
   7  -6   4 1271.56 477.633   3
   7  -6   5 3213.84 747.961   3
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   7   7  -2 4418.02 690.682   1
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   7   7  -1 706.137 310.037   1
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   7   7   0 8199.41 857.690   1
   7  -7   0 8246.13 633.005   3
   7  -7   1 440.985 227.102   3
   7  -7   2 2854.60 515.679   3
   7  -7   3 383.288 278.064   3
   7  -7   4 836.908 405.265   3
   7  -7   5 690.773 398.590   3
  -7  -8   4 61.1970 186.791   3
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   7   8  -1-0.60211 199.547   1
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   7   8   0 89.8199 220.245   1
   7   8   1 47.5920 224.750   1
   7  -8   1-17.5952 133.379   3
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   7  -8   3 770.344 367.358   3
   7  -8   4 1249.22 473.421   3
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   7   9  -1 2478.81 612.756   1
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   7   9   0 516.971 326.960   1
   7   9   1 2339.75 583.553   1
   7  -9   3 797.336 356.599   3
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  -8   0   3 159.475 164.868   2
   8   0  -2 82786.9 1817.54   2
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   8   0  -1-95.2360 105.275   2
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   8   0   0 86.4158 95.7184   3
   8   0   1 64.7656 115.619   3
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   8   0   2 13607.9 768.579   3
   8   0   3 66.6088 178.912   3
   8   0   4 5768.20 689.706   3
   8   0   5 30.4323 235.713   3
   8   0   6 4005.44 732.241   3
   8   0   7-65.1835 274.696   3
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   8   1  -2 22159.5 956.252   2
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   8  -1  -2 22567.6 1036.99   2
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   8   1  -1 5890.74 483.427   2
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   8  -1   0 14579.8 683.806   3
   8   1   1 15018.1 664.848   3
   8  -1   1 14759.9 726.480   3
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   8   1   2 9703.83 615.038   3
   8  -1   3 7882.09 701.923   3
   8   1   3 7381.74 623.710   3
   8   1   4 1738.15 386.088   3
   8  -1   4 1939.81 465.393   3
   8  -1   5 26.3976 273.673   3
   8   1   5-123.162 208.208   3
   8  -1   6-393.409 310.894   3
   8   1   6 501.518 343.129   3
   8  -1   7 252.222 300.392   3
   8   1   7 856.830 410.885   3
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   8   2  -1 14623.4 684.039   2
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   8  -2  -1 15257.8 653.119   3
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   8   2   0 31.7400 64.1765   2
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   8  -2   0 7.49939 118.857   3
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   8   2   1 8385.73 506.300   3
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   8   2   2 796.937 197.231   3
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   8  -2   3 6362.69 681.195   3
   8   2   3 6622.28 549.333   3
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   8  -2   4 451.601 257.146   3
   8   2   4 487.387 281.795   3
   8   2   5 4738.49 645.020   3
   8  -2   5 4684.77 797.354   3
   8   2   6 413.111 342.293   3
   8  -2   6 833.011 435.924   3
   8  -2   7 4215.86 895.262   3
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   8   3  -2 27512.1 1050.20   1
   8  -3  -1 25766.6 803.761   3
   8   3  -1 24347.4 1066.34   1
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   8   3  -1 26365.7 1032.69   2
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   8   3   0 10996.0 469.473   2
   8  -3   0 10078.2 596.481   3
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   8  -3   0 10296.4 576.153   1
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   8  -3   1 6391.85 551.962   3
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   8  -3   2 8648.43 737.998   3
   8   3   2 9256.21 537.894   3
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   8  -3   3 1110.06 348.069   3
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   8   3   3 1686.87 275.363   3
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   8  -3   4 2261.30 491.112   3
   8   3   4 1987.79 354.191   3
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   8  -3   5 821.236 399.474   3
   8   3   5 772.584 275.994   3
   8  -3   6 695.899 423.794   3
  -8   4   6 1968.55 543.836   2
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  -8   4   5 163.584 198.939   2
  -8   4   4 2608.74 471.000   2
  -8   4   3 3300.53 467.911   2
  -8   4   3 3501.51 307.580   3
  -8   4   2 209.642 151.324   2
  -8   4   2 171.047 116.306   3
  -8   4   2 580.541 235.282   1
   8   4  -2 276.157 221.514   1
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   8   4  -1 3969.36 513.986   1
   8  -4  -1 4111.27 342.191   3
   8   4  -1 3955.88 472.521   2
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   8  -4   0 697.015 206.586   3
   8   4   0 706.286 167.114   2
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   8  -4   1 2086.06 375.706   3
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   8  -4   2 1358.12 368.897   3
   8  -4   3 833.615 319.415   3
   8   4   3 927.608 201.247   3
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   8  -4   4 3307.38 638.648   3
   8   4   4 3635.93 375.393   3
   8  -4   5-53.3714 239.551   3
   8  -4   6 2762.76 717.900   3
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  -8   5   5 1365.84 418.779   2
  -8   5   4 823.468 288.766   2
  -8  -5   4 360.059 290.229   3
  -8   5   3 6453.59 697.351   2
   8   5  -2 842.846 347.565   1
  -8   5   2 1118.98 308.111   1
  -8   5   2 652.471 139.610   3
  -8   5   2 815.880 262.460   2
  -8   5   1 17878.6 780.215   3
   8   5  -1 18189.6 1113.78   1
   8   5  -1 17359.5 1017.85   2
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   8  -5  -1 17953.1 737.566   3
   8  -5   0 6826.69 546.904   3
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   8   5   0 7763.13 548.632   2
   8  -5   1 7013.84 660.639   3
  -8  -5  -1 6711.34 478.069   3
   8  -5   2 873.342 333.874   3
  -8  -5  -2 809.875 181.599   3
   8  -5   3 2594.18 544.557   3
   8  -5   4 462.983 346.182   3
   8  -5   5 70.4264 229.330   3
   8  -5   6 1493.71 620.210   3
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  -8   6   3-333.646 275.873   2
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   8   6  -2 568.044 331.917   1
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   8  -6  -1-28.6827 114.487   3
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   8  -6   1 390.410 248.037   3
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   8  -6   3 525.186 310.483   3
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   8   7  -2 6668.67 882.033   1
   8   7  -1 647.710 333.271   1
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   8   7   0 8099.20 862.001   1
   8  -7   0 8965.79 675.268   3
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   9   0   3-15.6847 186.350   3
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   9   0   6 1264.34 463.951   3
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   9   1   4 1572.99 385.933   3
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   9   1   5 464.735 352.154   3
   9  -1   6 220.381 312.266   3
   9   1   6 426.531 302.244   3
   9   1   7 1885.86 588.764   3
   9  -1   7 1228.74 604.601   3
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   9   2   1 14555.5 707.033   3
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   9  -2   4 510.471 312.187   3
   9   2   4 293.403 267.130   3
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   9   2   5 3379.46 551.198   3
   9  -2   6 687.205 411.333   3
   9   2   6 452.854 305.226   3
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 -10  -4   5 748.058 385.480   3
 -10   4   5 186.165 251.291   2
 -10   4   4 2771.03 475.612   2
 -10   4   3 352.949 247.676   2
 -10   4   3 568.808 171.958   3
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 -31   1   1-45.9533 248.572   2
 -31  -1   1 170.965 272.205   2
 -31   1   0 240.397 292.715   2
 -31  -1   0 580.337 421.196   2
 -31  -1  -1 92.1813 200.837   2
  31  -1   1 714.082 440.046   3
 -31   1  -1 263.627 261.331   2
  31  -1   2 464.534 424.111   3
  31   1   2-242.851 274.271   3
  31   1   3 479.290 438.629   3
 -31   2   3 201.841 338.938   2
 -31  -2   3 263.284 309.128   2
 -31   2   2 391.311 370.847   2
 -31  -2   2 140.983 219.769   2
 -31   2   1 494.525 428.279   2
 -31  -2   1 696.476 377.566   2
 -31  -2   0 361.598 281.644   2
 -31   2   0 214.813 284.252   2
  31  -2   1 1208.35 483.195   3
  31  -2   2 171.311 294.756   3
  31   2   3 991.372 527.622   3
 -31  -3   3 291.704 337.406   2
 -31   3   2 625.288 439.227   2
 -31  -3   2 159.382 363.081   2
 -31   3   1 410.312 348.482   2
 -31   3   0 471.778 446.561   2
  31  -3   1 547.160 362.493   3
 -31  -4   3 63.5727 305.081   2
 -31   4   1 511.834 361.506   2
  31  -4   0 537.908 426.302   3
 -31   4   0 211.274 478.778   2
  31  -4   1-5.98576 227.634   3
  31  -5   0 147.639 283.620   3
 -32   0   3 356.481 350.120   2
 -32   0   2 58.5357 280.758   2
 -32   0   1 527.511 360.763   2
 -32   0   0 323.177 321.370   2
 -32   0  -1 63.2720 216.295   2
  32   0   2 381.388 372.828   3
 -32   0  -2 496.378 282.328   2
 -32   1   3 323.975 308.540   2
 -32  -1   3 55.9242 222.222   2
 -32   1   2 340.596 283.863   2
 -32  -1   2 416.762 319.021   2
 -32   1   1 158.766 275.497   2
 -32  -1   1 197.493 286.331   2
 -32   1   0 148.406 247.559   2
 -32  -1   0-44.0522 219.297   2
 -32  -1  -1 368.300 363.455   2
  32  -1   1 786.230 407.824   3
 -32   1  -1 458.671 293.204   2
  32  -1   2 73.3451 310.012   3
 -32  -2   3 613.732 380.337   2
 -32   2   2 583.305 418.957   2
 -32  -2   2 186.238 319.238   2
 -32   2   1 332.690 352.606   2
 -32  -2   1 699.969 407.065   2
 -32   2   0 296.604 284.948   2
 -32  -2   0 108.957 347.476   2
  32  -2   1 635.160 406.669   3
 -32  -3   3 325.537 341.336   2
 -32  -3   2 690.291 368.445   2
 -32   3   1 763.206 469.582   2
 -32   3   0 548.750 448.115   2
  32  -3   1 1034.54 520.281   3
 -33   0   2 779.251 389.683   2
 -33   0   1 406.389 314.722   2
 -33   0   0 500.665 384.535   2
 -33   0  -1 401.962 246.807   2
 -33   0  -2 792.360 335.518   2
 -33  -1   3-329.490 369.501   2
 -33   1   2 152.385 191.736   2
 -33  -1   2 210.005 261.964   2
 -33   1   1 210.079 233.880   2
 -33  -1   1 420.636 369.079   2
 -33   1   0 509.045 294.216   2
 -33  -1   0 312.220 274.431   2
 -33   1  -1 43.2824 221.395   2
 -33  -2   3 593.110 431.415   2
 -33   2   2 451.271 341.581   2
 -33  -2   2 357.172 278.064   2
 -33   2   1 528.703 375.055   2
 -33  -2   1 265.868 304.809   2
 -33   2   0 58.5719 218.779   2
 -33   2  -1 416.866 312.641   2
 -33  -3   3 592.671 406.733   2
 -33   3   0 156.602 413.729   2
 -34   0   2 432.551 344.527   2
 -34   0   1 176.166 279.068   2
 -34   0   0 41.5165 217.060   2
 -34   0  -1-134.532 174.550   2
 -34   1   2 493.026 391.633   2
 -34  -1   2 0.76391 229.981   2
 -34   1   1 17.3994 199.906   2
 -34  -1   1 457.189 334.135   2
 -34   1   0 137.106 240.099   2
 -34  -1   0 685.855 364.007   2
 -34   1  -1 528.776 345.627   2
 -34  -2   2 122.855 260.839   2
 -34   2   1 464.108 373.388   2
 -34  -2   1 305.376 354.713   2
 -34   2   0 332.705 266.427   2
 -34   2  -1 371.039 318.102   2
 -35   0   1 36.7034 259.543   2
 -35   0   0-58.4875 200.990   2
 -35   0  -1-52.4730 187.642   2
 -35  -1   2 368.789 330.325   2
 -35   1   1 80.1352 338.144   2
 -35  -1   1 455.695 333.800   2
 -35   1   0 297.213 280.853   2
 -35  -1   0 231.557 326.727   2
 -35   1  -1 570.724 354.937   2
 -35   1  -2 110.285 256.156   2
 -35  -2   2-32.9140 277.202   2
 -36   0   1 108.957 239.738   2
 -36   0   0 434.795 407.789   2
 -36   0  -1 355.523 344.932   2
 -36  -1   1 572.238 378.491   2
 -36   1   0 31.5896 263.293   2
 -36   1  -1 206.230 303.602   2
 -36   1  -2 107.929 230.692   2
 -36  -2   2 311.127 347.287   2
 -37   0   0 176.671 338.500   2
 -37  -1   1 417.196 388.701   2
   0   0   0    0.00    0.00   0

TITL 816a5_auto in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  27.259839   7.987908   5.910389  90.0000  92.6622  90.0000
ZERR    6.00   0.006165   0.000875   0.000642   0.0000   0.0161   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O
UNIT 66.00 60.00 6.00 6.00
TREF
HKLF 4
END

_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            0.71073
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_reflns_limit_h_min              -37
_diffrn_reflns_limit_h_max              32
_diffrn_reflns_limit_k_min              -9
_diffrn_reflns_limit_k_max              10
_diffrn_reflns_limit_l_min              -4
_diffrn_reflns_limit_l_max              7
_diffrn_reflns_theta_min                3.397
_diffrn_reflns_theta_max                29.498
_diffrn_reflns_av_unetI/netI            0.174552
_diffrn_reflns_number                   5566
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          5566
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             298(2)
_computing_data_collection     'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_cell_refinement     'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction      'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_exptl_crystal_description              'sheets'
_exptl_crystal_colour                   'white'
_exptl_crystal_size_max                 0.245
_exptl_crystal_size_mid                 0.095
_exptl_crystal_size_min                 0.030
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     546
_cell_length_a                          27.260(6)
_cell_length_b                          7.9879(9)
_cell_length_c                          5.9104(6)
_cell_angle_alpha                       90
_cell_angle_beta                        92.662(16)
_cell_angle_gamma                       90
_cell_volume                            1285.6(4)
_cell_measurement_temperature           298(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used   905
_cell_measurement_theta_min     3.7160
_cell_measurement_theta_max     22.5420
_exptl_absorpt_coefficient_mu           0.085
_exptl_absorpt_correction_type          multi-scan
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 66
H 60
N 6
O 6
_cell_formula_units_Z                   6
_chemical_formula_moiety               'C11  H10  N1  O1'
_chemical_formula_sum                  'C11  H10  N1  O1'
_chemical_compound_source               ?
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               P21/c
_space_group_name_Hall                 '-P 2ybc'
_space_group_IT_number                  14
_computing_structure_solution          'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement        'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material        'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          dual
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              39213

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
