# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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 2343431'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H26 Fe N5 O6'
_chemical_formula_weight         476.30

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   7.5938(2)
_cell_length_b                   25.7733(9)
_cell_length_c                   10.7174(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.790(2)
_cell_angle_gamma                90
_cell_volume                     2086.88(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8224
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      27.8410

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number            24898
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         29.688
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5389
_reflns_number_gt                4659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.879
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.9067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.007(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5389
_refine_ls_number_parameters     291
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Fe1 Fe 0.90286(5) 0.12955(2) 0.84185(5) 0.02411(12) Uani 1 1 d . . . . .
O1 O 1.1165(3) 0.11591(11) 0.7705(2) 0.0287(5) Uani 1 1 d . . . . .
O2 O 0.7771(3) 0.07849(10) 0.7455(2) 0.0297(6) Uani 1 1 d . . . . .
O3 O 0.0484(5) 0.29946(17) 0.6585(4) 0.0741(12) Uani 1 1 d . . . . .
O4 O 0.1972(5) 0.26486(15) 0.8185(3) 0.0648(10) Uani 1 1 d . . . . .
O5 O 0.3271(5) 0.28933(17) 0.6617(3) 0.0691(11) Uani 1 1 d . . . . .
O6 O 0.8905(3) 0.43496(12) 0.4071(3) 0.0418(7) Uani 1 1 d D . . . .
N1 N 0.6773(4) 0.14734(13) 0.9143(3) 0.0305(7) Uani 1 1 d . . . . .
H1C H 0.614923 0.117850 0.925586 0.037 Uiso 1 1 d R U . . .
H1D H 0.702183 0.162910 0.990156 0.037 Uiso 1 1 d R U . . .
N2 N 0.8227(4) 0.17887(14) 0.7143(3) 0.0313(8) Uani 1 1 d . . . . .
N3 N 1.0284(4) 0.18341(14) 0.9525(3) 0.0302(8) Uani 1 1 d . . . . .
H3C H 1.081221 0.206953 0.905189 0.036 Uiso 1 1 d R U . . .
H3D H 0.949451 0.200453 0.996179 0.036 Uiso 1 1 d R U . . .
N4 N 0.9817(4) 0.08311(13) 0.9769(3) 0.0252(7) Uani 1 1 d . . . . .
N5 N 0.1886(4) 0.28403(12) 0.7128(3) 0.0340(7) Uani 1 1 d . . . . .
C1 C 0.5700(6) 0.1822(2) 0.8275(6) 0.0606(14) Uani 1 1 d . . . . .
H1A H 0.481291 0.161401 0.775262 0.073 Uiso 1 1 calc R U . . .
H1B H 0.505270 0.206922 0.877042 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6749(7) 0.2110(2) 0.7469(5) 0.0640(16) Uani 1 1 d . . . . .
H2A H 0.720929 0.242897 0.790123 0.077 Uiso 1 1 calc R U . . .
H2B H 0.600631 0.221317 0.669655 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8880(5) 0.18630(15) 0.6090(4) 0.0311(8) Uani 1 1 d D . . . .
C4 C 1.0434(5) 0.16045(14) 0.5725(3) 0.0287(7) Uani 1 1 d . . . . .
C5 C 1.0948(6) 0.17152(17) 0.4531(4) 0.0412(9) Uani 1 1 d . . . . .
H5 H 1.023443 0.193990 0.398908 0.049 Uiso 1 1 calc R U . . .
C6 C 1.2457(7) 0.15071(19) 0.4124(4) 0.0527(12) Uani 1 1 d . . . . .
H6 H 1.280540 0.159246 0.332219 0.063 Uiso 1 1 calc R U . . .
C7 C 1.3456(7) 0.1169(2) 0.4916(5) 0.0518(12) Uani 1 1 d . . . . .
H7 H 1.449674 0.102008 0.464536 0.062 Uiso 1 1 calc R U . . .
C8 C 1.2977(6) 0.10457(17) 0.6078(4) 0.0387(9) Uani 1 1 d . . . . .
H8 H 1.367584 0.080575 0.658610 0.046 Uiso 1 1 calc R U . . .
C9 C 1.1473(5) 0.12666(13) 0.6535(3) 0.0260(7) Uani 1 1 d . . . . .
C10 C 1.1633(5) 0.15747(16) 1.0406(4) 0.0352(8) Uani 1 1 d . . . . .
H10A H 1.201471 0.180678 1.111786 0.042 Uiso 1 1 calc R U . . .
H10B H 1.268168 0.148202 0.997379 0.042 Uiso 1 1 calc R U . . .
C11 C 1.0772(5) 0.10916(16) 1.0866(4) 0.0346(8) Uani 1 1 d . . . . .
H11A H 1.168393 0.085700 1.128055 0.041 Uiso 1 1 calc R U . . .
H11B H 0.993648 0.118523 1.148112 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9572(4) 0.03417(15) 0.9794(4) 0.0290(7) Uani 1 1 d D . . . .
C13 C 0.8599(5) 0.00488(14) 0.8808(4) 0.0280(7) Uani 1 1 d . . . . .
C14 C 0.8426(5) -0.04924(15) 0.8993(4) 0.0364(9) Uani 1 1 d . . . . .
H14 H 0.899189 -0.064848 0.973051 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7446(6) -0.07963(16) 0.8118(4) 0.0429(10) Uani 1 1 d . . . . .
H15 H 0.734690 -0.115938 0.824648 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6603(6) -0.05646(17) 0.7045(4) 0.0410(10) Uani 1 1 d . . . . .
H16 H 0.591825 -0.077218 0.644526 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6748(5) -0.00392(15) 0.6839(4) 0.0338(8) Uani 1 1 d . . . . .
H17 H 0.616639 0.010859 0.609623 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7743(4) 0.02836(14) 0.7711(3) 0.0271(7) Uani 1 1 d . . . . .
C19 C 0.8608(6) 0.48820(18) 0.3987(5) 0.0510(12) Uani 1 1 d . . . . .
H19A H 0.797349 0.499559 0.469053 0.076 Uiso 1 1 calc R U . . .
H19B H 0.789748 0.496132 0.319513 0.076 Uiso 1 1 calc R U . . .
H19C H 0.974477 0.506396 0.401492 0.076 Uiso 1 1 calc R U . . .
H6A H 0.805(5) 0.424(2) 0.359(5) 0.076 Uiso 1 1 d D U . . .
H3 H 0.835(6) 0.2096(16) 0.547(4) 0.061 Uiso 1 1 d D U . . .
H12 H 1.000(7) 0.0157(17) 1.053(3) 0.061 Uiso 1 1 d D 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
Fe1 0.02077(19) 0.0254(2) 0.0266(2) 0.0015(2) 0.00454(15) -0.0005(2)
O1 0.0241(12) 0.0372(14) 0.0255(14) 0.0073(11) 0.0054(10) 0.0066(11)
O2 0.0273(13) 0.0299(14) 0.0307(15) 0.0018(11) -0.0026(11) -0.0007(11)
O3 0.0444(19) 0.084(3) 0.089(3) 0.003(2) -0.0175(19) 0.0162(19)
O4 0.072(2) 0.078(3) 0.0435(19) 0.0219(18) 0.0028(17) -0.034(2)
O5 0.048(2) 0.101(3) 0.061(2) 0.010(2) 0.0240(17) -0.006(2)
O6 0.0286(15) 0.0443(17) 0.0516(19) -0.0056(14) -0.0004(13) -0.0011(12)
N1 0.0251(15) 0.0300(16) 0.0376(18) -0.0024(14) 0.0088(13) -0.0030(13)
N2 0.0253(16) 0.0293(18) 0.039(2) 0.0061(15) 0.0005(14) 0.0009(13)
N3 0.0300(17) 0.0279(18) 0.0337(18) -0.0026(13) 0.0086(14) -0.0041(13)
N4 0.0210(14) 0.0287(17) 0.0258(17) 0.0043(13) 0.0025(12) -0.0026(11)
N5 0.0305(16) 0.0327(17) 0.0391(19) 0.0020(14) 0.0043(14) -0.0081(13)
C1 0.037(2) 0.069(3) 0.079(4) 0.026(3) 0.023(2) 0.024(2)
C2 0.052(3) 0.063(3) 0.082(4) 0.032(3) 0.030(3) 0.030(2)
C3 0.0307(18) 0.0286(19) 0.033(2) 0.0048(15) -0.0032(15) -0.0030(14)
C4 0.0347(18) 0.0262(17) 0.0246(18) 0.0002(14) 0.0007(14) -0.0028(14)
C5 0.056(3) 0.040(2) 0.028(2) 0.0042(17) 0.0042(18) -0.0044(19)
C6 0.075(3) 0.056(3) 0.030(2) 0.002(2) 0.020(2) 0.002(2)
C7 0.058(3) 0.059(3) 0.042(3) -0.003(2) 0.025(2) 0.010(2)
C8 0.043(2) 0.041(2) 0.034(2) 0.0001(17) 0.0125(18) 0.0120(18)
C9 0.0282(17) 0.0285(18) 0.0219(17) -0.0018(14) 0.0047(13) -0.0016(14)
C10 0.0304(18) 0.042(2) 0.033(2) -0.0052(17) 0.0030(15) -0.0090(16)
C11 0.035(2) 0.043(2) 0.0253(19) -0.0030(16) -0.0005(15) -0.0049(17)
C12 0.0218(16) 0.035(2) 0.0310(19) 0.0066(15) 0.0046(14) 0.0016(14)
C13 0.0240(16) 0.0271(17) 0.0340(19) 0.0010(15) 0.0082(13) 0.0023(13)
C14 0.034(2) 0.029(2) 0.047(2) 0.0043(17) 0.0088(17) 0.0036(16)
C15 0.043(2) 0.028(2) 0.060(3) -0.0069(18) 0.019(2) -0.0019(16)
C16 0.037(2) 0.043(2) 0.045(3) -0.0189(19) 0.0137(18) -0.0063(18)
C17 0.0317(18) 0.038(2) 0.032(2) -0.0105(16) 0.0058(15) -0.0011(15)
C18 0.0217(15) 0.0311(18) 0.0296(18) -0.0023(15) 0.0085(13) 0.0012(13)
C19 0.035(2) 0.048(3) 0.070(3) -0.010(2) 0.008(2) -0.0057(19)

_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
Fe1 O2 1.874(3) . ?
Fe1 O1 1.895(2) . ?
Fe1 N2 1.920(3) . ?
Fe1 N4 1.926(3) . ?
Fe1 N1 2.004(3) . ?
Fe1 N3 2.004(3) . ?
O1 C9 1.329(4) . ?
O2 C18 1.321(4) . ?
O3 N5 1.227(5) . ?
O4 N5 1.232(5) . ?
O5 N5 1.241(4) . ?
O6 C19 1.392(5) . ?
O6 H6A 0.837(14) . ?
N1 C1 1.478(6) . ?
N1 H1C 0.9102 . ?
N1 H1D 0.9095 . ?
N2 C3 1.292(5) . ?
N2 C2 1.465(5) . ?
N3 C10 1.480(5) . ?
N3 H3C 0.9095 . ?
N3 H3D 0.9099 . ?
N4 C12 1.276(5) . ?
N4 C11 1.479(5) . ?
C1 C2 1.438(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.443(5) . ?
C3 H3 0.955(14) . ?
C4 C5 1.405(5) . ?
C4 C9 1.413(5) . ?
C5 C6 1.375(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(5) . ?
C8 H8 0.9500 . ?
C10 C11 1.512(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.441(5) . ?
C12 H12 0.953(14) . ?
C13 C14 1.417(5) . ?
C13 C18 1.420(5) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.413(5) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
O2 Fe1 O1 93.27(12) . . ?
O2 Fe1 N2 88.02(14) . . ?
O1 Fe1 N2 93.35(13) . . ?
O2 Fe1 N4 94.59(12) . . ?
O1 Fe1 N4 88.49(12) . . ?
N2 Fe1 N4 176.72(16) . . ?
O2 Fe1 N1 88.05(13) . . ?
O1 Fe1 N1 177.36(15) . . ?
N2 Fe1 N1 84.40(14) . . ?
N4 Fe1 N1 93.69(13) . . ?
O2 Fe1 N3 176.76(14) . . ?
O1 Fe1 N3 89.52(13) . . ?
N2 Fe1 N3 93.46(13) . . ?
N4 Fe1 N3 83.83(15) . . ?
N1 Fe1 N3 89.23(14) . . ?
C9 O1 Fe1 125.6(2) . . ?
C18 O2 Fe1 126.2(2) . . ?
C19 O6 H6A 101(4) . . ?
C1 N1 Fe1 109.5(3) . . ?
C1 N1 H1C 109.3 . . ?
Fe1 N1 H1C 109.7 . . ?
C1 N1 H1D 110.2 . . ?
Fe1 N1 H1D 109.8 . . ?
H1C N1 H1D 108.3 . . ?
C3 N2 C2 119.7(4) . . ?
C3 N2 Fe1 126.7(3) . . ?
C2 N2 Fe1 113.6(3) . . ?
C10 N3 Fe1 108.8(3) . . ?
C10 N3 H3C 109.9 . . ?
Fe1 N3 H3C 110.0 . . ?
C10 N3 H3D 109.9 . . ?
Fe1 N3 H3D 109.9 . . ?
H3C N3 H3D 108.4 . . ?
C12 N4 C11 119.5(3) . . ?
C12 N4 Fe1 126.6(3) . . ?
C11 N4 Fe1 113.9(2) . . ?
O3 N5 O4 122.0(4) . . ?
O3 N5 O5 119.3(4) . . ?
O4 N5 O5 118.7(4) . . ?
C2 C1 N1 112.8(4) . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 109.7(4) . . ?
C1 C2 H2A 109.7 . . ?
N2 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N2 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 124.4(3) . . ?
N2 C3 H3 122(3) . . ?
C4 C3 H3 114(3) . . ?
C5 C4 C9 119.7(4) . . ?
C5 C4 C3 117.6(4) . . ?
C9 C4 C3 122.7(3) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O1 C9 C8 118.1(3) . . ?
O1 C9 C4 124.6(3) . . ?
C8 C9 C4 117.3(3) . . ?
N3 C10 C11 106.6(3) . . ?
N3 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N4 C11 C10 107.9(3) . . ?
N4 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C13 124.6(3) . . ?
N4 C12 H12 118(3) . . ?
C13 C12 H12 117(3) . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 C12 117.5(4) . . ?
C18 C13 C12 122.8(3) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
O2 C18 C17 117.2(3) . . ?
O2 C18 C13 125.0(3) . . ?
C17 C18 C13 117.8(3) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O2 Fe1 O1 C9 69.9(3) . . . . ?
N2 Fe1 O1 C9 -18.3(3) . . . . ?
N4 Fe1 O1 C9 164.4(3) . . . . ?
N3 Fe1 O1 C9 -111.7(3) . . . . ?
O1 Fe1 O2 C18 82.9(3) . . . . ?
N2 Fe1 O2 C18 176.2(3) . . . . ?
N4 Fe1 O2 C18 -5.8(3) . . . . ?
N1 Fe1 O2 C18 -99.4(3) . . . . ?
Fe1 N1 C1 C2 -24.4(6) . . . . ?
N1 C1 C2 N2 35.0(7) . . . . ?
C3 N2 C2 C1 151.5(5) . . . . ?
Fe1 N2 C2 C1 -29.9(6) . . . . ?
C2 N2 C3 C4 173.9(4) . . . . ?
Fe1 N2 C3 C4 -4.4(6) . . . . ?
N2 C3 C4 C5 178.1(4) . . . . ?
N2 C3 C4 C9 -4.5(6) . . . . ?
C9 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C7 C8 C9 -1.7(8) . . . . ?
Fe1 O1 C9 C8 -167.1(3) . . . . ?
Fe1 O1 C9 C4 15.5(5) . . . . ?
C7 C8 C9 O1 -175.0(4) . . . . ?
C7 C8 C9 C4 2.6(6) . . . . ?
C5 C4 C9 O1 176.0(4) . . . . ?
C3 C4 C9 O1 -1.4(6) . . . . ?
C5 C4 C9 C8 -1.4(5) . . . . ?
C3 C4 C9 C8 -178.8(3) . . . . ?
Fe1 N3 C10 C11 -42.9(3) . . . . ?
C12 N4 C11 C10 153.1(3) . . . . ?
Fe1 N4 C11 C10 -27.7(4) . . . . ?
N3 C10 C11 N4 45.2(4) . . . . ?
C11 N4 C12 C13 177.2(3) . . . . ?
Fe1 N4 C12 C13 -1.8(5) . . . . ?
N4 C12 C13 C14 -179.0(3) . . . . ?
N4 C12 C13 C18 -2.6(5) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C12 C13 C14 C15 177.0(3) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
Fe1 O2 C18 C17 -178.1(2) . . . . ?
Fe1 O2 C18 C13 3.6(5) . . . . ?
C16 C17 C18 O2 -178.2(3) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C14 C13 C18 O2 178.1(3) . . . . ?
C12 C13 C18 O2 1.7(5) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
C12 C13 C18 C17 -176.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1C O6 0.91 2.17 3.036(4) 157.6 4_455 yes
N1 H1D O3 0.91 2.45 3.195(6) 139.7 4 yes
N1 H1D O5 0.91 2.33 3.222(5) 165.6 4 yes
N3 H3C O4 0.91 2.01 2.913(5) 173.0 1_655 yes
N3 H3D O5 0.91 2.10 2.924(5) 149.9 4 yes
C10 H10B O6 0.99 2.56 3.346(5) 135.8 4 yes
O6 H6A O1 0.837(14) 1.93(2) 2.752(4) 167(6) 4_454 yes
C3 H3 O4 0.955(14) 2.65(3) 3.531(5) 154(4) 4_554 yes

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.059

_shelx_res_file                  
;
TITL shelx            P 1          R = 0.04 New:Cc
    shelx.res
    created by SHELXL-2019/3 at 17:30:53 on 23-Sep-2024
CELL  0.71073   7.5938  25.7733  10.7174   90.000   95.790   90.000
ZERR     4.00   0.0002   0.0009   0.0004    0.000    0.002    0.000
LATT  -7
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    FE   N    O
UNIT  76 104 4 20 24
MERG   2
TWIN
EQIV $1 x-1/2, -y+1/2, z+1/2
HTAB N1 O6_$1
EQIV $2 x+1/2, -y+1/2, z+1/2
HTAB N1 O3_$2
HTAB N1 O5_$2
EQIV $3 x+1, y, z
HTAB N3 O4_$3
HTAB N3 O5_$2
HTAB C10 O6_$2
EQIV $4 x-1/2, -y+1/2, z-1/2
HTAB O6 O1_$4
DFIX 0.95 0.01 C3 H3  C12 H12
DFIX  0.84 0.01 O6 H6A
EQIV $5 x+1/2, -y+1/2, z-1/2
HTAB C3 O4_$5
FMAP   2
PLAN   20
ACTA    52.00
BOND   $H
CONF
L.S.  10
TEMP  -100.00
WGHT    0.038400    0.906700
BASF  -0.00685
FVAR       1.98987
FE1   3    0.902856    0.129552    0.841850    11.00000    0.02077    0.02541 =
         0.02659    0.00151    0.00454   -0.00047
O1    5    1.116511    0.115907    0.770549    11.00000    0.02406    0.03725 =
         0.02551    0.00734    0.00538    0.00663
O2    5    0.777081    0.078490    0.745519    11.00000    0.02733    0.02989 =
         0.03075    0.00185   -0.00264   -0.00066
O3    5    0.048358    0.299459    0.658520    11.00000    0.04435    0.08375 =
         0.08921    0.00266   -0.01754    0.01621
O4    5    0.197249    0.264858    0.818489    11.00000    0.07217    0.07806 =
         0.04349    0.02192    0.00281   -0.03419
O5    5    0.327067    0.289331    0.661745    11.00000    0.04818    0.10150 =
         0.06149    0.01008    0.02398   -0.00604
O6    5    0.890507    0.434961    0.407121    11.00000    0.02857    0.04428 =
         0.05161   -0.00557   -0.00044   -0.00106
N1    4    0.677303    0.147340    0.914265    11.00000    0.02505    0.03003 =
         0.03760   -0.00243    0.00877   -0.00301
AFIX   3
H1C   2    0.614923    0.117850    0.925586    11.00000   -1.20000
H1D   2    0.702183    0.162910    0.990156    11.00000   -1.20000
AFIX   0
N2    4    0.822739    0.178873    0.714306    11.00000    0.02534    0.02930 =
         0.03871    0.00606    0.00049    0.00091
N3    4    1.028408    0.183414    0.952520    11.00000    0.03004    0.02786 =
         0.03371   -0.00264    0.00861   -0.00414
AFIX   3
H3C   2    1.081221    0.206953    0.905189    11.00000   -1.20000
H3D   2    0.949451    0.200453    0.996179    11.00000   -1.20000
AFIX   0
N4    4    0.981714    0.083108    0.976866    11.00000    0.02096    0.02871 =
         0.02582    0.00429    0.00252   -0.00260
N5    4    0.188563    0.284031    0.712767    11.00000    0.03053    0.03266 =
         0.03912    0.00204    0.00432   -0.00810
C1    1    0.569991    0.182248    0.827536    11.00000    0.03719    0.06879 =
         0.07940    0.02566    0.02328    0.02430
AFIX  23
H1A   2    0.481291    0.161401    0.775262    11.00000   -1.20000
H1B   2    0.505270    0.206922    0.877042    11.00000   -1.20000
AFIX   0
C2    1    0.674875    0.210995    0.746917    11.00000    0.05205    0.06261 =
         0.08195    0.03215    0.02975    0.03028
AFIX  23
H2A   2    0.720929    0.242897    0.790123    11.00000   -1.20000
H2B   2    0.600631    0.221317    0.669655    11.00000   -1.20000
AFIX   0
C3    1    0.888049    0.186295    0.608973    11.00000    0.03073    0.02860 =
         0.03281    0.00484   -0.00320   -0.00299
C4    1    1.043408    0.160451    0.572541    11.00000    0.03471    0.02615 =
         0.02465    0.00015    0.00066   -0.00283
C5    1    1.094834    0.171521    0.453052    11.00000    0.05624    0.03971 =
         0.02753    0.00418    0.00417   -0.00437
AFIX  43
H5    2    1.023443    0.193990    0.398908    11.00000   -1.20000
AFIX   0
C6    1    1.245683    0.150713    0.412385    11.00000    0.07474    0.05650 =
         0.02989    0.00242    0.02027    0.00167
AFIX  43
H6    2    1.280540    0.159246    0.332219    11.00000   -1.20000
AFIX   0
C7    1    1.345598    0.116928    0.491553    11.00000    0.05825    0.05911 =
         0.04213   -0.00340    0.02466    0.00983
AFIX  43
H7    2    1.449674    0.102008    0.464536    11.00000   -1.20000
AFIX   0
C8    1    1.297750    0.104571    0.607750    11.00000    0.04324    0.04058 =
         0.03411    0.00013    0.01250    0.01198
AFIX  43
H8    2    1.367584    0.080575    0.658610    11.00000   -1.20000
AFIX   0
C9    1    1.147336    0.126655    0.653452    11.00000    0.02819    0.02848 =
         0.02190   -0.00182    0.00465   -0.00161
C10   1    1.163268    0.157467    1.040558    11.00000    0.03041    0.04233 =
         0.03279   -0.00518    0.00298   -0.00901
AFIX  23
H10A  2    1.201471    0.180678    1.111786    11.00000   -1.20000
H10B  2    1.268168    0.148202    0.997379    11.00000   -1.20000
AFIX   0
C11   1    1.077246    0.109165    1.086608    11.00000    0.03456    0.04312 =
         0.02531   -0.00295   -0.00049   -0.00485
AFIX  23
H11A  2    1.168393    0.085700    1.128055    11.00000   -1.20000
H11B  2    0.993648    0.118523    1.148112    11.00000   -1.20000
AFIX   0
C12   1    0.957209    0.034171    0.979445    11.00000    0.02176    0.03469 =
         0.03100    0.00662    0.00456    0.00165
C13   1    0.859938    0.004880    0.880829    11.00000    0.02402    0.02713 =
         0.03402    0.00099    0.00817    0.00226
C14   1    0.842562   -0.049239    0.899328    11.00000    0.03422    0.02938 =
         0.04652    0.00427    0.00882    0.00357
AFIX  43
H14   2    0.899189   -0.064848    0.973051    11.00000   -1.20000
AFIX   0
C15   1    0.744565   -0.079626    0.811812    11.00000    0.04327    0.02775 =
         0.06045   -0.00685    0.01888   -0.00191
AFIX  43
H15   2    0.734690   -0.115938    0.824648    11.00000   -1.20000
AFIX   0
C16   1    0.660336   -0.056461    0.704496    11.00000    0.03697    0.04293 =
         0.04505   -0.01886    0.01373   -0.00635
AFIX  43
H16   2    0.591825   -0.077218    0.644526    11.00000   -1.20000
AFIX   0
C17   1    0.674753   -0.003924    0.683886    11.00000    0.03174    0.03827 =
         0.03190   -0.01054    0.00580   -0.00107
AFIX  43
H17   2    0.616639    0.010859    0.609623    11.00000   -1.20000
AFIX   0
C18   1    0.774333    0.028360    0.771125    11.00000    0.02173    0.03114 =
         0.02958   -0.00232    0.00850    0.00125
C19   1    0.860824    0.488202    0.398669    11.00000    0.03529    0.04846 =
         0.06961   -0.01001    0.00767   -0.00567
AFIX 137
H19A  2    0.797349    0.499559    0.469053    11.00000   -1.50000
H19B  2    0.789748    0.496132    0.319513    11.00000   -1.50000
H19C  2    0.974477    0.506396    0.401492    11.00000   -1.50000
AFIX   0
H6A   2    0.805145    0.423874    0.358948    11.00000   -1.50000
H3    2    0.834947    0.209563    0.546793    11.00000   -1.20000
H12   2    1.000463    0.015706    1.053274    11.00000   -1.20000
HKLF    4  1.0  1.00  0.00  0.00 -1.00  0.00  2.00  0.00 -1.00  0.00




REM  shelx            P 1          R = 0.04 New:Cc
REM wR2 = 0.0846, GooF = S = 1.048, Restrained GooF = 1.048 for all data
REM R1 = 0.0367 for 4659 Fo > 4sig(Fo) and 0.0508 for all 5389 data
REM 291 parameters refined using 5 restraints

END

WGHT      0.0384      0.9582

REM Highest difference peak  0.411,  deepest hole -0.316,  1-sigma level  0.059
Q1    1   0.9066  0.1301  0.7618  11.00000  0.05    0.41
Q2    1   0.9054  0.3895  0.3434  11.00000  0.05    0.39
Q3    1   0.8985  0.1258  0.9223  11.00000  0.05    0.38
Q4    1   0.6427  0.2020  0.8703  11.00000  0.05    0.31
Q5    1   0.6140  0.1844  0.7137  11.00000  0.05    0.31
Q6    1   0.7609  0.1876  0.7423  11.00000  0.05    0.28
Q7    1   0.7850  0.0614  0.7582  11.00000  0.05    0.26
Q8    1   0.8805  0.1733  0.8835  11.00000  0.05    0.24
Q9    1   0.9190  0.1709  0.8209  11.00000  0.05    0.23
Q10   1   0.2532  0.2506  0.7656  11.00000  0.05    0.23
Q11   1   0.2998  0.3068  0.6773  11.00000  0.05    0.23
Q12   1   0.8067  0.1698  0.6765  11.00000  0.05    0.23
Q13   1   1.0417  0.0673  0.9404  11.00000  0.05    0.23
Q14   1   1.0987  0.1304  1.0645  11.00000  0.05    0.23
Q15   1   0.6798  0.1192  0.9156  11.00000  0.05    0.22
Q16   1   0.3363  0.2699  0.7211  11.00000  0.05    0.22
Q17   1   1.0783  0.1079  0.6850  11.00000  0.05    0.22
Q18   1   1.1158  0.1471  0.7687  11.00000  0.05    0.22
Q19   1   1.0509  0.1112  0.8294  11.00000  0.05    0.21
Q20   1   1.0655  0.1398  0.8373  11.00000  0.05    0.21
;
_shelx_res_checksum              24379

_shelx_hkl_file                  
;
   0   0   2 82277.6 697.221   5
   0   0   2 83666.1 549.724   4
   0   0  -2 80130.3 699.595   5
   0   0   2 81392.2 653.093  12
   0   0  -2 82733.1 653.543  12
   0   0  -2 85323.1 685.447   7
   0   0   2 84878.6 673.486   7
   0   0  -3 22979.5 449.796   5
   0   0   3 22628.0 456.653   5
   0   0   3 24172.7 353.571   4
   0   0   3 22906.1 427.525  12
   0   0  -3 22182.5 420.915  12
   0   0  -3 21304.2 437.591   7
   0   0   3 22312.3 427.876   7
   0   0   4 1586.55 158.083   5
   0   0   4 1510.11 113.690   4
   0   0  -4 1392.57 78.1359   3
   0   0  -4 1557.86 139.357  12
   0   0   4 1363.14 146.669   7
   0   0   5 8893.87 284.011   4
   0   0   5 11025.8 411.436   5
   0   0  -5 7894.18 200.567   3
   0   0  -5 9735.52 366.923  12
   0   0   5 9798.29 375.735   7
   0   0   6 5564.72 331.330   5
   0   0  -6 5799.29 313.163  12
   0   0   6 5830.92 316.576   7
   0   0   7 8606.91 446.773   5
   0   0  -7 8976.93 421.403  12
   0   0   7 8289.39 412.675   7
   0   0   8 19446.8 702.669   5
   0   0  -8 18218.8 731.964   1
   0   0  -8 18985.6 650.589  12
   0   0   8 17409.4 658.234   7
   0   0   9-8.15501 145.333   5
   0   0  -9-9.11571 103.659   1
   0   0  -9 31.5347 35.6158   3
   0   0  -9 15.0626 101.975  12
   0   0   9 49.3341 111.602   7
   0   0  10 10067.2 588.124   5
   0   0 -10 9520.09 583.838   1
   0   0 -10 9751.03 538.140  12
   0   0  10 9846.81 556.299   7
   0   0  11 961.920 234.756   5
   0   0 -11 999.669 209.261   6
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   2 -13   3 641.172 251.936   8
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   2 -13   5 698.724 263.968   8
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   2 -12  -4 641.662 293.255   8
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   2 -12  -3 1140.49 332.830   8
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   2 -12   2 1524.68 366.189   8
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   2 -12   8 208.513 218.837   8
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   2 -10   2 360.769 200.500   8
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   2 -10   3 1194.68 282.642   7
   2 -10   3 1041.02 260.521   8
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   2 -10   4 446.063 204.206   8
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   2 -10   5 5063.65 496.179   8
   2 -10   5 5310.08 531.545   7
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   2 -10   6 43.1585 157.030   8
   2 -10   6 87.2135 174.622   7
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   2 -10   7 3923.26 477.028   7
   2 -10   7 3635.87 440.693   8
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   2 -10   8 832.052 265.532   8
   2 -10   8 989.315 330.839   7
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   2 -10   9 1570.82 324.678   8
   2 -10   9 1518.39 349.135   7
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   2 -10  10 537.031 227.731   8
   2 -10  10 827.313 273.927   7
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   2 -10  11 833.866 278.046   8
   2 -10  11 1225.10 353.786   7
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   2 -10  12 571.135 258.215   8
   2  -9 -12 592.034 235.256   6
   2  -9 -11 138.945 160.598   3
   2  -9 -11 43.0557 156.755   6
   2  -9 -10 1588.33 317.803   6
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   2  -9 -10 1974.83 419.329   8
   2  -9  -9 1649.95 304.755   6
  -2   9   9 1861.36 385.655   5
   2  -9  -9 1575.93 378.460   8
  -2   9   8 2593.25 410.832   5
   2  -9  -8 1636.78 285.551   6
   2  -9  -8 1849.40 377.375   8
   2  -9  -7 1032.35 217.065   6
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   2  -9  -7 894.216 283.955   8
  -2   9   6 2189.09 381.029   5
   2  -9  -6 1620.00 247.868   6
   2  -9  -6 2250.68 382.327   8
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   2  -9  -5 1484.31 331.750   8
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   2  -9  -4 2859.19 407.847   8
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   2  -9  -1 1388.68 287.206   8
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   2  -9   0 10208.6 671.824   7
   2  -9   0 10709.3 667.674   8
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   2  -9   1 250.006 175.017   8
   2  -9   1-52.6044 176.822   7
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   2  -9   2 10229.2 665.673   7
   2  -9   2 10160.0 636.498   8
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   2  -9   3 1115.81 239.080   8
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   2  -9   4 1700.37 289.947   8
   2  -9   4 1953.80 323.100   7
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  -2   9  -5 1308.11 246.492   4
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   2  -9   5 1576.57 277.844   8
   2  -9   5 1565.91 303.635   7
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   2  -9   6 2515.45 343.221   8
   2  -9   6 2454.78 384.398   7
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  -2   9  -7 844.250 210.040  12
   2  -9   7 719.743 224.923   8
   2  -9   7 1241.11 313.804   7
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  -2   9  -8 1922.55 280.490  12
   2  -9   8 1964.13 320.866   8
   2  -9   8 2132.47 370.974   7
  -2   9  -9 1126.95 236.832   1
  -2   9  -9 1480.44 239.611   4
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   2  -9   9 1557.13 312.928   8
   2  -9   9 1456.09 340.743   7
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   2  -9  10 1595.13 312.606   8
   2  -9  10 2018.97 372.976   7
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  -2   9 -11 2076.57 387.670   5
   2  -9  11 2068.50 349.386   8
   2  -9  11 1884.69 364.367   7
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  -2   9 -12 1613.16 392.378   5
   2  -9  12 1939.49 367.940   8
   2  -9  12 2093.78 434.409   7
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  -2   9 -13 224.543 252.820   5
   2  -9  13 503.086 260.596   8
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   2  -8 -12 103.084 197.795   6
  -2   8  12 297.392 222.787   5
   2  -8 -11 1132.05 263.141   3
  -2   8  11 1170.02 356.288   5
   2  -8 -11 989.225 268.142   6
   2  -8 -11 769.836 302.199   8
   2  -8 -10 526.054 213.984   6
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   2  -8 -10 573.892 276.314   8
   2  -8  -9 2378.63 343.933   6
  -2   8   9 3392.45 459.390   5
   2  -8  -9 3212.56 464.072   8
  -2   8   8 1970.12 357.253   5
   2  -8  -8 1256.75 247.084   6
   2  -8  -8 1519.71 329.281   8
   2  -8  -7 2698.97 324.951   6
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   2  -8  -7 2995.83 428.273   8
   2  -8  -6 56.1480 105.431   6
  -2   8   6-10.0747 181.954   5
   2  -8  -6-74.3545 187.847   8
   2  -8  -5 3035.47 300.190   6
  -2   8   5 3800.02 431.889   5
   2  -8  -5 3270.64 409.814   8
  -2   8   4 605.329 214.733   5
   2  -8  -4 951.808 174.696   6
   2  -8  -4 1019.09 244.613   8
   2  -8  -3 6040.19 354.973   6
  -2   8   3 6515.63 523.528   5
   2  -8  -3 6713.40 541.212   8
   2  -8  -2 4338.16 272.006   6
  -2   8   2 4654.71 441.625   5
   2  -8  -2 4547.30 432.954   8
  -2   8   1 23350.5 929.023   5
   2  -8  -1 21607.7 883.197   8
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   2   9   8 8213.04 504.939   2
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   2   9  10 3662.41 470.490   5
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   2   9  13 663.445 268.377   5
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   2  10  -7 3157.84 374.036   1
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   2  10  -6 1324.55 231.285   1
   2  10  -6 1983.09 332.966   4
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   2  10  -5 1048.41 220.073   5
   2  10  -5 887.747 195.649   1
   2  10  -5 849.466 256.887   4
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   2  10  -4 544.643 191.644   4
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   3   7   2 8470.75 483.041   2
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   3   7   2 6903.84 276.967   7
   3   7   3 16155.5 650.947   4
   3   7   3 15342.6 573.207   5
   3   7   3 15888.8 657.250   2
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   3   7   4 1833.27 238.499   4
   3   7   4 2011.07 238.139   5
   3   7   4 1854.07 238.683   2
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   3   7   5 7040.88 432.765   4
   3   7   5 6231.53 417.740   5
   3   7   5 6981.74 455.779   2
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   3   7   6 18880.5 688.635   4
   3   7   6 17844.5 727.283   5
   3   7   6 18853.8 743.378   2
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   3   7   7 5484.63 436.110   5
   3   7   7 5200.47 374.509   4
   3   7   7 5839.26 434.004   2
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   3   7   8 9187.99 488.294   4
   3   7   8 8570.78 571.067   5
   3   7   8 8472.39 542.766   2
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   3   7   9 1424.92 273.458   5
   3   7   9 1620.94 216.456   4
   3   7   9 1126.48 226.610   2
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   3   7  10 3200.07 303.492   4
   3   7  10 2624.75 364.059   5
   3   7  10 2842.01 336.746   2
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   3   7  11 51.9938 206.128   5
   3   7  11 660.727 177.793   2
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   3   7  12 3409.01 446.563   5
   3   7  12 2820.84 374.463   2
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   3   7  13 3944.36 507.273   5
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   3   7  13 3229.54 416.436   2
   3   7  14 1917.96 403.044   5
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   3   7  14 1581.84 307.737   2
   3   7  15 259.644 229.854   5
   3   7  15 412.347 231.141   2
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   3   8 -11-469.076 219.861   1
   3   8 -11 118.696 175.581   4
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   3   8 -10 1024.62 265.691   1
   3   8 -10 774.644 251.567   4
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   3   8  -9 1938.81 331.357   1
   3   8  -9 2164.67 353.766   4
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   3   8  -9 2252.52 331.349   6
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   3   8  -8 4686.40 476.343   1
   3   8  -8 4118.60 453.211   4
   3   8  -8 4154.95 410.264   6
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   3   8  -7 326.111 143.534   6
   3   8  -7 178.807 129.048   1
   3   8  -7 115.106 147.952   4
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   3   8  -6 2032.17 327.969   4
   3   8  -6 2531.55 330.637   1
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   3   8  -6 2185.56 291.334   6
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   3   8  -5 5262.92 485.167   4
   3   8  -5 5020.56 443.028   1
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   3   8  -5 5919.48 447.675   6
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   3   8  -4 6579.22 510.951   4
   3   8  -4 6224.23 458.263   1
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   3   8  -4 6402.94 444.265   6
   3   8  -3 2534.13 237.896   5
   3   8  -3 2944.38 348.173   4
   3   8  -3 2600.24 305.410   1
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   3   8  -3 2638.20 290.202   6
   3   8  -2 3346.52 268.028   5
   3   8  -2 3380.23 372.830   4
   3   8  -2 3612.28 333.473   1
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   3   8  -1 7194.64 495.618   4
   3   8  -1 7190.73 379.735   5
   3   8  -1 6968.27 481.219   2
   3   8  -1 7216.46 446.246   1
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   3   8   0 2518.97 297.036   4
   3   8   0 2217.76 226.696   5
   3   8   0 2076.69 276.750   2
   3   8   0 2382.10 258.018   1
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   3   8   1 4299.85 380.351   4
   3   8   1 4197.77 309.965   5
   3   8   1 3939.77 318.640   1
   3   8   1 3990.61 359.592   2
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   3   8   2 4238.78 375.579   4
   3   8   2 4028.72 312.371   5
   3   8   2 4167.21 364.329   2
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   3   8   3 2219.78 276.765   4
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   3   8   4 7057.01 463.559   4
   3   8   4 7143.13 448.261   5
   3   8   4 6806.62 455.791   2
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   3   8   5 3895.93 355.023   4
   3   8   5 3003.57 316.350   5
   3   8   5 3466.30 345.825   2
  -3  -8  -5 3976.08 382.020  10
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   3   8   6 2525.74 319.721   5
   3   8   6 2902.59 311.426   4
   3   8   6 2734.32 302.162   2
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   3   8   7 5762.09 473.810   5
   3   8   7 6502.85 444.249   4
   3   8   7 6164.60 455.731   2
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   3   8   8 5910.33 424.185   4
   3   8   8 5431.26 473.636   5
   3   8   8 5774.83 452.197   2
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  -3  -8  -8 5194.39 470.359   8
   3   8   9 2420.40 288.382   4
   3   8   9 2300.48 342.496   5
   3   8   9 2167.66 303.276   2
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   3   8  10-37.9698 173.151   5
   3   8  10 129.210 111.987   4
   3   8  10 130.158 138.564   2
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   3   8  11 4014.74 483.289   5
   3   8  11 4409.90 430.643   2
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   3   8  12 2242.61 405.076   5
   3   8  12 2023.25 319.791   2
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   3   8  13 1190.04 328.356   5
   3   8  13 1354.31 286.023   2
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   3   8  14 380.674 263.936   5
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   3   9 -11 1654.94 337.827   4
   3   9 -11 1136.17 305.560   1
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   3   9 -10 96.4430 116.293   1
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   3   9  -9 1261.59 294.985   1
   3   9  -9 1710.26 345.991   4
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  -3  -9   9 1647.67 347.816   7
   3   9  -8 96.0768 132.956   1
   3   9  -8 340.627 198.463   4
  -3  -9   8 220.999 170.237   8
  -3  -9   8 410.996 213.493   7
   3   9  -7 481.042 182.721   1
   3   9  -7 256.840 207.995   4
  -3  -9   7 509.581 231.485  10
  -3  -9   7 261.176 168.775   8
  -3  -9   7 610.538 221.184   7
   3   9  -6 681.902 227.313   4
   3   9  -6 348.217 162.512   1
  -3  -9   6 589.127 236.540  10
  -3  -9   6 990.284 263.699   8
  -3  -9   6 706.237 205.495   7
   3   9  -5 4011.50 429.095   4
   3   9  -5 3345.19 374.840   1
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  -3  -9   5 3912.54 412.341   7
  -3  -9   5 4197.25 464.474   8
   3   9  -5 3760.86 367.907   6
   3   9  -4 1961.41 280.497   1
   3   9  -4 1880.16 319.809   4
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  -3  -9   4 1860.04 279.129   7
   3   9  -4 2434.07 298.136   6
   3   9  -3 2062.81 319.777   4
   3   9  -3 1739.51 253.157   1
  -3  -9   3 2201.61 360.791  10
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  -3  -9   3 2395.97 337.332   8
   3   9  -2 2080.74 239.852   5
   3   9  -2 1782.58 251.406   1
   3   9  -2 1876.76 294.671   4
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  -3  -9   2 1467.39 296.106  10
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   3   9  -1 1111.48 191.007   5
   3   9  -1 920.016 176.108   1
   3   9  -1 1025.89 231.247   4
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  -3  -9   1 695.056 232.917  10
  -3  -9   1 958.353 222.871   8
  -3  -9   1 1096.59 190.583   7
   3   9   0 451.420 140.937   5
   3   9   0 693.126 161.098   1
   3   9   0 461.453 166.587   2
   3   9   0 502.828 181.562   4
  -3  -9   0 519.659 196.188  10
  -3  -9   0 768.674 233.140  13
  -3  -9   0 339.290 181.747   8
  -3  -9   0 531.531 156.228   7
   3   9   1 11094.7 627.125   4
   3   9   1 9987.25 508.361   5
   3   9   1 10127.4 588.505   2
  -3  -9  -1 11157.6 654.931  10
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  -3  -9  -1 11105.7 648.984   8
   3   9   2 10951.1 624.086   4
   3   9   2 10554.1 543.384   5
   3   9   2 10328.9 584.806   2
  -3  -9  -2 10480.3 625.648  10
  -3  -9  -2 11655.7 659.282   8
   3   9   3 557.121 163.075   5
   3   9   3 545.509 178.470   4
   3   9   3 308.935 153.301   2
  -3  -9  -3 416.323 185.461  10
  -3  -9  -3 206.397 156.989   8
   3   9   4 740.798 178.254   5
   3   9   4 1101.38 214.352   2
   3   9   4 1077.20 234.478   4
  -3  -9  -4 1203.38 240.194  10
  -3  -9  -4 913.902 179.305  12
  -3  -9  -4 1069.80 242.292   8
   3   9   5 1798.95 271.839   4
   3   9   5 1869.67 270.001   5
   3   9   5 1859.56 262.531   2
  -3  -9  -5 1506.47 244.035  12
  -3  -9  -5 1563.55 272.747  10
  -3  -9  -5 2010.99 304.822   8
   3   9   6 1946.45 285.474   5
   3   9   6 2112.48 279.742   4
   3   9   6 1994.12 270.176   2
  -3  -9  -6 2032.58 292.292  12
  -3  -9  -6 1724.59 280.161  10
  -3  -9  -6 2645.58 352.270   8
   3   9   7 1892.82 311.099   5
   3   9   7 2460.53 303.688   4
   3   9   7 2187.15 288.499   2
  -3  -9  -7 1969.19 289.232  12
  -3  -9  -7 1790.17 289.777  10
  -3  -9  -7 1945.13 326.732   8
   3   9   8 3583.38 367.466   4
   3   9   8 3399.52 397.149   5
   3   9   8 3242.09 355.004   2
  -3  -9  -8 4436.33 401.642  10
  -3  -9  -8 3209.16 408.474  12
  -3  -9  -8 4235.89 453.213   8
   3   9   9 620.095 232.737   5
   3   9   9 792.701 205.539   4
   3   9   9 597.775 181.402   2
  -3  -9  -9 458.600 221.627  12
  -3  -9  -9 1203.67 290.476   8
   3   9  10 521.136 251.309   5
   3   9  10 399.846 166.305   4
   3   9  10 558.547 179.093   2
  -3  -9 -10 450.209 204.936  12
  -3  -9 -10 1011.27 255.778   8
   3   9  11 690.712 231.180   5
  -3  -9 -11 275.033 167.481  12
  -3  -9 -11 650.272 247.856   8
   3   9  12 1571.27 353.455   5
  -3  -9 -12 1165.60 294.749  12
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   3   9  13 133.808 241.931   5
  -3  -9 -13 21.3614 197.745  12
  -3  -9 -13 215.738 236.440   8
  -3  -9 -14 1475.00 346.323   8
   3  10 -10 1112.53 297.395   1
   3  10 -10 1208.17 327.430   4
  -3 -10  10 1470.60 348.286   7
   3  10  -9-106.490 152.269   1
   3  10  -9-665.169 248.856   4
  -3 -10   9-560.069 238.888   7
   3  10  -8 1367.78 304.414   1
   3  10  -8 1599.48 336.897   4
  -3 -10   8 2451.42 438.768   8
  -3 -10   8 1705.59 324.022   7
   3  10  -7 228.549 184.310   4
   3  10  -7 250.555 144.787   1
  -3 -10   7 262.238 183.317   8
  -3 -10   7 265.167 217.439   7
   3  10  -6 1410.30 278.728   1
   3  10  -6 1882.79 334.740   4
  -3 -10   6 1820.67 370.455  10
  -3 -10   6 2160.43 366.885   8
  -3 -10   6 1871.53 331.160   7
   3  10  -5 1515.10 278.808   1
   3  10  -5 1983.88 326.358   4
  -3 -10   5 1876.93 365.871  10
  -3 -10   5 1656.44 334.124   8
  -3 -10   5 1745.27 293.224   7
   3  10  -4 1094.46 258.072   4
   3  10  -4 761.994 191.490   1
  -3 -10   4 1184.80 306.700  10
  -3 -10   4 1379.00 300.650   8
  -3 -10   4 1079.18 238.381   7
   3  10  -3 202.063 176.042   4
   3  10  -3 107.432 110.645   1
  -3 -10   3 435.443 246.884  10
  -3 -10   3 555.962 225.900   8
  -3 -10   3 248.024 144.102   7
   3  10  -2 3275.13 395.648   4
   3  10  -2 2884.83 312.834   1
  -3 -10   2 2714.49 405.130  10
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  -3 -10   2 3012.54 396.521   8
   3  10  -1 1634.65 230.117   1
   3  10  -1 1930.14 313.912   4
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  -3 -10   1 2212.64 340.358   8
  -3 -10   1 2036.89 260.787   7
   3  10   0 1855.13 245.971   5
   3  10   0 1417.27 275.345   4
  -3 -10   0 830.760 245.278  10
  -3 -10   0 1202.22 263.021   8
   3  10   1 775.096 196.464   5
   3  10   1 1178.03 246.542   4
   3  10   1 657.665 202.980   2
  -3 -10  -1 890.838 243.662  10
  -3 -10  -1 897.964 241.946   8
   3  10   2 811.669 201.592   5
   3  10   2 998.515 250.348   4
   3  10   2 596.514 179.859   2
  -3 -10  -2 1265.47 256.929  10
  -3 -10  -2 1484.64 291.918   8
   3  10   3 1423.57 235.901   5
   3  10   3 1363.36 259.937   4
   3  10   3 1343.26 234.999   2
  -3 -10  -3 1306.25 264.528  10
  -3 -10  -3 1315.02 271.406   8
   3  10   4 1680.56 269.977   5
   3  10   4 1798.07 267.474   2
   3  10   4 1863.70 292.884   4
  -3 -10  -4 1934.47 302.073  10
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   3  10   5 3129.75 366.750   4
   3  10   5 3030.05 356.268   5
   3  10   5 3129.74 344.315   2
  -3 -10  -5 2898.86 357.935  10
  -3 -10  -5 3119.30 399.159   8
   3  10   6 273.661 158.952   5
   3  10   6 181.917 124.958   2
   3  10   6 180.900 144.754   4
  -3 -10  -6 298.600 161.319  10
  -3 -10  -6 291.149 175.340   8
   3  10   7 399.475 198.196   5
   3  10   7 696.248 195.619   4
   3  10   7 667.555 198.819   2
  -3 -10  -7 950.884 228.089  10
  -3 -10  -7 753.579 223.490  12
  -3 -10  -7 988.550 253.499   8
   3  10   8 1725.73 323.830   5
   3  10   8 1788.77 291.307   4
   3  10   8 1254.67 233.526   2
  -3 -10  -8 1501.76 292.398  12
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   4  -8  11 617.118 211.036   8
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   4   6  15 679.860 259.527   2
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   4   7  13 2853.63 423.692   5
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   4   7  15 924.524 297.621   2
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   4   7  16 865.716 304.616   2
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   4   8  -6-51.4414 129.434   1
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   4   8   6 105.604 119.498   5
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   4   8   7 550.219 182.095   5
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   4   8   8 8933.88 522.121   4
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   4   8   9 1838.03 289.899   5
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   4   8  10 174.198 154.561   2
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   4   8  11 2362.23 366.746   5
   4   8  11 1681.77 312.292   2
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   5 -10   2 332.891 205.133   8
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   5  12   6 2694.84 417.084   4
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   5  12   8 2696.70 404.442   4
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   6 -11   6-870.000 288.046   3
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   6 -10   5 887.538 281.150   3
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   6 -10   6-228.988 206.886   3
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   6  -9   1 691.787 230.611   3
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   6  -9   5 383.427 199.334   3
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   6  -9   7 61.5163 178.146   3
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   6  -9   7 50.1175 229.668   7
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   6  -8  -5 1046.91 339.583   8
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   6  -8  -3 2383.85 410.611   3
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   6  -8  -2 145.193 181.098   3
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   6  -8   1 2573.07 418.328   3
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   6  -8   2 279.865 185.026   3
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   6  -8   3 427.691 189.676   3
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   6  -8   4 161.296 208.237   3
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   6  -8   5 2548.11 386.262   3
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   6  -8   5 2712.99 464.957   7
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   6  -8   6 622.779 213.403   3
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   6  -8   6 835.015 295.408   7
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   6  -8   7 4090.39 460.970   3
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   6  -8   7 4958.39 606.910   7
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   6  -8   8 81.7546 182.636   7
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   6  -7  -6 463.990 211.554   3
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   6  -7  -5 1037.97 283.083   3
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   6  -7  -4 1244.13 307.720   3
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   6  -7  -4 726.142 273.067   8
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   6  -7  -3 784.252 225.141   3
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   6  -7  -3 929.958 266.459   8
   6  -7  -2 5641.12 574.667   3
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   6  -7  -2 5983.70 537.159   8
   6  -7  -1 999.051 275.619   3
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   6  -7  -1 860.101 232.396   8
   6  -7   0 5017.85 538.289   3
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   6  -7   0 4538.55 442.064   8
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   6  -7   1 823.970 248.962   3
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   6  -7   1 856.029 199.058   8
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   6  -7   2 2000.12 352.201   3
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   6  -7   3-74.2240 155.363   3
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   6  -7   4 1613.99 304.751   3
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   6  -7   5 951.132 243.318   3
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   6  -7   5 1510.09 332.967   7
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   6  -7   6 4795.01 476.294   3
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   6  -7   6 4425.67 538.719   7
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   6  -7   7 992.522 235.837   3
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   6  -7   7 1050.32 303.723   7
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   6  -7   8 5748.43 498.243   3
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   6  -7   8 6708.07 662.372   7
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   6  -7   9 1185.68 325.147   7
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   6  -7  10 696.184 283.847   7
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   6  -7  11 621.470 292.611   7
  -6   7 -12 96.9617 417.909   5
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   6  -7  12 601.749 260.557   7
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   6  -3   8 2207.53 332.583   7
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   6  -3   9 37.8926 98.3953   3
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   6  -3  11 939.321 255.431   7
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   6  -3  12 6035.98 570.910   2
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   6  -3  12 6187.73 551.890   7
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   6  -3  13 855.195 265.115   7
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   6  -3  15 272.097 229.567   7
   6  -2 -11 75.7253 127.020   1
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   6  -2 -10 210.936 183.469   1
   6  -2 -10 376.391 193.011   3
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   6   3  11 270.274 159.979   2
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   6   3  12 680.509 233.456   5
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   6   9   4 6350.64 536.540   4
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   6   9   4 6337.06 572.587   2
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   6   9   5 608.487 202.308   4
   6   9   5 470.018 216.553   2
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   6   9   6 5677.66 551.277   2
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   6   9   7 1353.96 272.601   4
   6   9   7 901.850 265.924   2
   6   9   8 2539.80 349.700   4
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   6   9   9 626.652 226.672   2
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   6   9  10 1744.67 349.886   2
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   6   9  11 1107.06 282.168   2
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   6   9  12 1122.62 298.211   2
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   6   9  13 1233.24 308.534   2
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   6  10  -5 1298.96 347.278   1
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   6  10  -4 844.099 260.620   4
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   6  10  -3 3009.07 440.005   1
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   6  10  -2 333.081 174.300   1
   6  10  -2 820.906 269.852   4
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   6  10  -1 1890.45 353.341   1
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   7  -4   7 1022.52 269.205   7
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   7  -4   8 2401.79 336.541   3
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   7  -4   8 2503.82 379.112   7
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   7  -4   9 1213.86 306.486   7
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   7  -4  12 619.969 237.679   7
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   7  -4  13 1568.93 368.808   7
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   7  -3  -7 3486.84 493.484   6
   7  -3  -7 3396.50 466.502   1
   7  -3  -7 3864.42 506.782   3
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   7  -3  -6-120.739 200.291   6
   7  -3  -6 142.636 172.260   3
   7  -3  -6-0.86477 158.638   1
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   7  -3  -5 1907.80 333.288   6
   7  -3  -5 1724.81 349.936   3
   7  -3  -5 1692.55 316.095   1
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   7  -3  -4 2818.03 411.517   3
   7  -3  -4 2245.43 340.616   1
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   7  -2   9 285.305 164.372   7
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   7  -1   5-47.0857 96.7233   2
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   7   0  -6 4193.59 504.850   1
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   7   0  -6 4165.04 516.833   6
   7   0  -5 101.429 170.166   6
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   7   0  -3 750.930 317.035   6
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   7   0  -1 49.7342 135.030   3
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   7   0   0 6092.83 541.998   3
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   7   0   0 6310.49 531.334   6
   7   0   1 4302.10 373.861   2
   7   0   1 4255.64 439.723   3
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   7   0   1 3989.11 415.252   6
   7   0   2 1642.11 274.834   6
   7   0   2 1609.45 246.929   2
   7   0   2 1706.81 294.684   3
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   7   0   3 327.917 172.970   6
   7   0   3 365.080 150.003   2
   7   0   3 391.241 171.043   3
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  -7   0  -4 203.459 111.996   5
   7   0   4 581.219 175.983   2
   7   0   4 449.520 178.333   3
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   7   0   5 2002.57 278.999   2
   7   0   5 1583.65 261.638   3
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   7   0   6 3937.06 400.244   2
   7   0   6 4110.58 405.380   3
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   7   0   7 6265.78 507.900   2
   7   0   7 6284.20 496.271   3
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   7   0   8-213.219 135.479   3
   7   0   8 148.802 133.692   2
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   7   0   9 955.035 218.749   3
   7   0   9 1254.70 253.074   2
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   7   0   9 1024.16 214.027   7
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   7   0  10 744.352 201.432   3
   7   0  10 962.051 237.745   2
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   7   0  11 1070.91 273.758   2
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   7   0  12 343.978 192.326   2
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   7   0  13 4011.98 506.002   2
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   7   0  14 339.085 195.695   2
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   7   0  15-334.988 231.967   2
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   7   1  -9 1346.27 315.356   3
   7   1  -8-52.9395 196.292   6
   7   1  -8 725.488 254.262   1
   7   1  -8 582.020 242.179   3
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   7   1  -7 865.957 285.634   6
   7   1  -7 585.162 238.572   1
   7   1  -7 752.780 264.682   3
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   7   1  -6 348.720 207.590   6
   7   1  -6 596.314 248.979   1
   7   1  -6-198.928 178.800   3
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   7   1  -5 1582.30 329.952   6
   7   1  -5 1631.59 324.731   1
   7   1  -5 1439.59 302.632   3
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   7   1  -4 2573.15 382.878   6
   7   1  -4 2715.52 396.601   1
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   7   1  -3 4485.52 491.545   1
   7   1  -3 4418.29 490.922   3
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   7   1  -3 4404.99 481.263   6
   7   1  -2 3841.24 384.364   2
   7   1  -2 4086.45 458.541   1
   7   1  -2 3677.84 431.361   3
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   7   1   6 3522.87 376.776   2
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   7   1   7 784.802 201.715   2
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   7   1   8 5032.11 480.701   2
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   7   1   9 3616.75 419.231   2
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   7   1  10 4806.09 494.973   2
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   7   1  11 2322.15 370.089   2
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   7   1  13 281.687 218.381   2
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   7   1  14 610.896 261.391   2
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   7   1  15 476.306 244.325   2
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   7   2  -8 2128.40 402.281   6
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   7   2  -8 2206.34 381.065   3
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   7   2  -7 277.528 188.491   6
   7   2  -7 538.233 211.712   1
   7   2  -7 494.809 211.915   3
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   7   2  -6 5344.91 577.346   1
   7   2  -6 5717.17 567.809   3
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   7   2  -6 5247.54 586.391   6
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   7   2  -5 1982.00 366.820   6
   7   2  -5 1701.26 327.866   1
   7   2  -5 2355.45 384.881   3
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   7   2  -4 3026.76 417.979   1
   7   2  -4 2715.19 395.579   3
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   7   2  -3 1737.34 321.522   6
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   7   2  -3 1589.06 313.488   3
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   7   2  -2 3680.27 394.099   2
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   7   2  -2 3883.06 451.938   3
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   7   2  -2 4356.87 477.208   6
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   7   2  -1 5356.37 511.540   3
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   7   2  -1 6088.22 545.421   6
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   7   2   0 3331.21 397.786   6
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   7   2   7 2999.29 368.691   2
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   7   2   8 5216.01 495.946   2
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   7   2  13 4461.82 493.016   5
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   7   2  15 1819.86 375.181   2
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   7   3  -2 284.206 151.514   2
   7   3  -2 190.352 152.646   3
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   7   3  -1 10027.9 635.459   2
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   7   3  -1 10033.3 699.432   6
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   7   3   0 1500.82 262.787   2
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   7   3   1 2583.04 360.767   6
   7   3   2 5262.82 456.587   2
   7   3   2 5023.18 480.228   3
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   7   3   2 4950.41 490.151   6
   7   3   3 116.072 129.639   2
   7   3   3 204.445 152.785   3
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   7   3   4 119.738 144.953   2
   7   3   4 21.7887 126.488   3
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   7   3   5 4684.50 448.793   2
   7   3   5 4203.48 447.246   3
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   7   3   6 2556.85 335.527   2
   7   3   6 2270.09 344.304   3
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   7   3   7 976.757 229.982   2
   7   3   7 1276.71 252.072   3
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   7   3   8 10752.7 703.361   2
   7   3   8 8663.37 589.713   3
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   7   3   9 280.828 140.296   3
   7   3   9 181.440 147.833   2
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   7   3  10 3204.57 365.644   5
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   7   3  10 3700.32 443.679   2
   7   3  11 881.158 226.324   5
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  -7  -3 -11 1644.82 272.790  13
   7   3  11 1392.60 307.723   2
   7   3  12 1200.77 279.816   5
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   7   3  12 1460.79 299.106   2
   7   3  13-203.090 199.247   5
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  -7  -3 -13 247.223 194.095  12
   7   3  13 34.9690 158.324   2
   7   3  14 1064.40 300.450   5
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  -7  -3 -14 1875.90 380.355  12
   7   3  14 1614.82 340.587   2
   7   3  15 0.94285 240.039   5
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   7   3  16 1066.83 347.657   5
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   7   4  -8 1794.41 341.886   3
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   7   4  -7 60.1869 189.664   6
   7   4  -7 256.603 202.594   1
   7   4  -7 370.478 200.702   3
  -7  -4   7 102.230 213.054  11
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  -7  -4   7 301.528 226.087   8
  -7  -4   7 311.279 215.346   9
   7   4  -6 413.922 219.113   6
   7   4  -6 288.952 175.568   1
   7   4  -6 185.912 184.637   3
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  -7  -4   6 615.510 220.968   7
  -7  -4   6 626.032 229.601   8
  -7  -4   6 861.323 293.899   9
   7   4  -5 500.797 227.457   6
   7   4  -5 626.262 223.271   1
   7   4  -5 389.633 207.755   3
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  -7  -4   5 627.124 218.047  10
  -7  -4   5 385.993 188.652  13
  -7  -4   5 565.572 212.720   7
  -7  -4   5 421.227 193.700   8
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   7   4  -4 2293.10 378.357   6
   7   4  -4 2196.14 378.524   1
   7   4  -4 1665.89 333.775   3
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   7   4  -3 652.279 250.071   6
   7   4  -3 324.313 170.512   1
   7   4  -3 787.717 253.693   3
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  -7  -4   3 855.404 237.870   7
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   7   4  -2 2403.95 356.451   2
   7   4  -2 2992.70 408.114   1
   7   4  -2 2530.54 387.354   3
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   7   4  -2 2194.80 363.823   6
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   7   7   4 2515.75 341.630   4
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   7   7   5 1300.03 253.479   4
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   7   7   6 4493.99 420.821   4
   7   7   6 3228.43 429.491   2
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   7   7   7 842.918 211.005   4
   7   7   7 610.319 206.741   2
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   7   7   8 1424.51 302.788   2
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   7   7   9 603.946 213.399   2
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   7   7  10 5344.03 563.545   2
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   7   7  11 228.975 180.487   2
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   7   7  12 1680.55 355.571   2
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   7   8  -4 2549.31 424.410   6
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   7   8   5 4525.59 503.351   2
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   7   8   6 2224.79 326.846   4
   7   8   6 2428.66 387.825   2
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   7   8   7 1308.16 257.814   4
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   7   8   8 93.9048 155.105   2
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   7   8   9 2775.19 431.581   2
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   7   8  10 824.951 270.267   2
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   7   8  11 1668.48 362.488   2
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   7   8  12 57.4292 149.030   2
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   7   9  -5 26.4069 171.377   6
   7   9  -4 222.091 227.709   6
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   7   9  -3 1005.21 291.243   6
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   7   9  -3 846.861 274.372   1
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   7   9  -2 1024.20 273.817   1
   7   9  -2 1166.31 311.040   4
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   7   9  -1 1135.10 296.350   1
   7   9  -1 1150.04 291.777   4
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   7   9   1 1408.87 310.825   2
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   7   9   2 1722.66 341.373   2
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   7   9   4 2409.04 371.225   4
   7   9   4 1913.75 374.525   2
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   7   9   5 1770.29 303.679   4
   7   9   5 1429.07 308.504   2
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   7   9   6 1718.48 307.205   4
   7   9   6 1348.02 310.992   2
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   7   9   7 1781.62 308.190   4
   7   9   7 1301.09 318.556   2
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   7   9   8 1499.24 329.115   2
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   7  10  -3-39.2545 176.303   1
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   7  10  -1 279.944 202.987   1
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   7  10   0 325.976 196.671   4
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   7  10   2 394.867 242.492   2
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   7  10   7 1150.63 287.194   4
   7  10   7 324.879 183.733   2
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   7  10   8 596.733 242.179   2
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   7  10   9 1127.62 315.418   2
   7  11  -2 540.666 227.052   1
   7  11   3 687.452 261.772   4
   7  11   4 704.171 273.159   4
   7  11   5 1669.44 333.193   4
   7  11   6 891.250 244.236   4
   7  11   7 1008.81 267.678   4
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   8  -8   7 17.2449 156.571   3
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   8  -7   3 332.060 207.821   3
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   8  -7   4 11.3415 122.487   3
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   8  -7   5 246.276 143.438   3
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   8  -7   6 148.332 181.349   3
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   8  -7   7 2226.97 385.357   3
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   8  -6   0 3527.23 501.411   3
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   8  -6   1 144.117 184.341   3
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   8  -6   2 762.013 289.023   3
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   8  -6   3 424.915 220.056   3
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   8  -6   4 488.730 224.838   3
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   8  -6   5-37.0127 161.674   3
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   8  -6   6 900.018 283.584   3
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   8  -6   7 630.891 207.381   3
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   8  -6   9-463.061 288.428   7
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   8  -6  10 771.285 237.062   7
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   8  -5  -2 752.864 275.723   3
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   8  -5   1 1193.72 305.709   3
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   8  -5   2 671.024 251.512   3
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   8  -5   3 1415.24 319.171   3
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   8  -5   4-240.479 182.577   3
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   8  -5   5 828.707 262.643   3
  -8   5  -6 569.198 295.040  12
   8  -5   6 750.873 267.267   3
  -8   5  -7 822.915 270.265   5
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   8  -5   7 798.610 233.252   3
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   8  -5   8-227.133 185.895   3
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   8  -5   9 2449.18 428.917   7
  -8   5 -10 368.888 219.129   5
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   8  -5  10-157.371 227.344   7
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   8  -5  11 632.614 296.801   7
   8  -5  12 329.308 232.691   7
   8  -4  -5 5.11189 168.701   6
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   8  -4  -4 325.768 226.461   6
  -8   4   4-26.8346 176.431  11
   8  -4  -3 144.208 198.037   6
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   8  -4  -3 491.019 233.523   3
   8  -4  -2 964.988 292.296   6
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   8  -4  -2 761.731 288.956   3
   8  -4  -1 626.418 245.480   6
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   8  -4  -1 570.776 249.873   3
   8  -4   0 1008.05 278.133   6
  -8   4   0 1098.03 318.385  12
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   8  -4   0 1307.92 327.006   3
   8  -4   1 911.668 247.395   6
   8  -4   1 1258.44 303.209   3
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   8  -4   2 2768.11 430.711   3
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   8  -4   2 2457.71 349.082   6
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   8  -4   3-8.11793 156.227   3
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   8  -4   4 1810.40 341.169   3
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   8  -4   5-6.85073 142.033   3
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   8  -4   6 2537.53 394.991   3
  -8   4  -7 1412.48 315.253   5
  -8   4  -7 970.328 272.088  12
   8  -4   7 903.161 249.177   3
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   8  -4   8 1361.24 287.030   3
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   8  -4   9 56.9298 196.280   7
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  -8   4 -10 736.720 284.591  12
   8  -4  10 694.894 264.304   7
  -8   4 -11 334.001 223.503   5
   8  -4  11 271.514 170.061   2
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   8  -4  11 201.145 234.752   7
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   8  -4  12 20.0426 236.442   7
   8  -4  13-97.9403 123.514   2
   8  -3  -5 1048.31 308.452   6
   8  -3  -5 1792.91 351.964   1
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   8  -3  -4 595.983 218.132   6
   8  -3  -4 708.638 268.115   1
   8  -3  -4 255.684 212.358   3
  -8   3   4 534.791 238.458  12
  -8   3   4 807.101 314.876  11
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   8  -3  -3 2157.27 359.523   6
   8  -3  -3 1548.34 343.123   3
  -8   3   3 1169.66 337.642  12
  -8   3   3 1407.43 341.103  11
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   8  -3  -2 179.229 171.012   6
   8  -3  -2 132.747 151.151   3
  -8   3   2 13.3307 198.780  12
  -8   3   2 261.941 189.029  11
  -8   3   2 255.134 238.779   9
   8  -3  -1 767.178 233.676   6
  -8   3   1 1048.62 296.378  12
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   8  -3  -1 681.861 254.439   3
   8  -3   0-58.7499 164.808   6
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  -8   3   0 17.7124 155.724  11
   8  -3   0 310.752 208.003   3
   8  -3   1 86.8220 154.321   6
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  -8   3  -1 306.766 221.563  11
   8  -3   1 444.842 186.775   3
   8  -3   2 611.248 198.178   6
  -8   3  -2 765.720 253.611  12
  -8   3  -2 930.259 275.543  11
   8  -3   2 1045.15 272.520   3
  -8   3  -3 2716.69 412.687  12
  -8   3  -3 2864.83 434.187  11
   8  -3   3 3239.50 430.647   3
  -8   3  -4-8.87245 180.035  12
   8  -3   4 75.2910 147.738   3
  -8   3  -5 2739.41 363.961   5
  -8   3  -5 2543.62 409.010  12
   8  -3   5 2558.12 377.963   3
  -8   3  -6 690.929 223.444   5
  -8   3  -6 663.139 258.334  12
   8  -3   6 935.867 257.474   3
  -8   3  -7 163.311 146.919   5
  -8   3  -7 188.882 199.472  12
   8  -3   7 173.373 137.959   2
   8  -3   7 255.416 163.657   3
  -8   3  -8 119.315 152.293   5
  -8   3  -8 242.233 207.279  12
   8  -3   8 24.4712 62.3198   2
   8  -3   8 133.382 154.841   3
  -8   3  -9 938.213 258.844   5
   8  -3   9 532.790 207.324   2
   8  -3   9 761.867 225.364   3
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   8  -3  10 558.924 226.255   7
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   8  -3  11 1772.38 336.483   2
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   8  -3  11 1470.09 343.298   7
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   8  -3  12 428.720 201.362   2
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   8  -2  -6 1424.10 326.943   1
   8  -2  -5 73.8287 216.023   6
   8  -2  -5 129.309 167.939   1
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   8  -2  -4 1014.81 285.648   6
   8  -2  -4 630.062 225.075   1
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   8  -2  -3 1263.55 304.335   6
   8  -2  -3 1331.29 309.699   1
   8  -2  -3 1373.94 334.133   3
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   8  -2   5 3407.11 362.011   2
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   8  -2   7 81.6934 109.337   2
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   8  -2   9 252.633 143.902   2
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   8  -2  12 949.149 309.911   2
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   8  -1  -1 1178.54 280.835   6
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   8  -1   2 1135.64 268.721   6
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   8  -1   5 4143.59 411.984   2
   8  -1   5 3638.62 441.247   3
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   8  -1   6 1090.68 237.761   2
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   8  -1   7 2594.04 351.055   2
   8  -1   7 2289.36 359.069   3
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   8  -1   8 888.003 236.012   2
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   8  -1   9 1355.76 261.551   3
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   8  -1  10 1201.74 268.017   2
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   8   0  -6 1072.98 298.588   1
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   8   0  -3 1414.21 332.409   3
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   8   0   2 5297.06 459.349   2
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   8   0   6 5098.19 476.212   2
   8   0   6 5158.54 497.345   3
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   8   0   7 597.424 190.371   2
   8   0   7 502.642 191.915   3
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   8   0   8 1160.53 253.861   2
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   8   0   9 370.941 171.962   3
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   8   0  10 1459.67 268.054   3
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   8   0  11 1168.92 294.204   2
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   8   0  12 2266.59 389.959   2
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   8   1  -6 842.708 264.558   1
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   8   1  -5 1244.88 322.066   6
   8   1  -5 1720.51 360.281   1
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   8   1  -4 559.541 251.447   6
   8   1  -4 300.705 181.354   1
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   8   1  -3 3757.08 491.814   1
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   8   1  -2 796.132 256.951   6
   8   1  -2 677.560 226.133   1
   8   1  -2 979.166 223.827   2
   8   1  -2 423.439 201.793   3
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   8   1  -1 4223.77 503.014   1
   8   1  -1 4017.63 430.274   2
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   8   1  -1 3554.13 461.839   6
   8   1   0 291.035 192.644   6
   8   1   0 28.7930 133.101   2
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   8   1   1 1875.35 325.243   6
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   8   1   2 685.700 239.834   6
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   8   1   3 8286.39 583.881   2
   8   1   3 8076.85 655.822   3
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   8   1   4 91.2198 119.406   2
   8   1   4-35.5236 155.973   3
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   8   1   5 7570.17 577.780   2
   8   1   5 7368.12 605.976   3
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   8   1   6 148.102 139.024   2
   8   1   6 250.328 160.723   3
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   8   1   7 1829.69 306.146   2
   8   1   7 2071.83 332.745   3
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   8   1   8 317.236 167.312   2
   8   1   8 263.206 181.676   3
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   8   1   9 3882.08 457.788   2
   8   1   9 3583.78 431.065   3
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   8   1  10 947.272 234.627   3
   8   1  10 954.611 260.878   2
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   8   1  11 3006.77 442.140   2
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   8   1  12 640.149 231.581   2
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   8   1  13 864.540 272.189   2
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   8   2  -7 236.431 184.231   3
   8   2  -6 1710.83 379.852   3
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   8   2  -5 2305.70 447.679   6
   8   2  -5 2236.15 414.630   1
   8   2  -5 2846.56 441.045   3
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   8   2  -4 424.488 228.158   6
   8   2  -4 821.908 288.774   1
   8   2  -4 438.270 224.719   3
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   8   2  -3 82.0821 182.277   6
   8   2  -3 219.164 178.750   1
   8   2  -3 178.329 188.125   3
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   8   2  -2 4592.91 474.344   2
   8   2  -2 5144.81 564.032   1
   8   2  -2 4873.83 536.603   3
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   8   2  -2 4716.38 551.911   6
   8   2  -1 1459.51 321.783   6
   8   2  -1 1531.66 308.837   1
   8   2  -1 1557.99 277.858   2
   8   2  -1 1281.75 303.305   3
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   8   2   0 3863.77 418.710   2
   8   2   0 4129.41 490.139   3
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   8   2   0 3130.66 422.603   6
   8   2   1-89.4394 153.146   6
   8   2   1 121.114 136.373   2
   8   2   1 142.745 154.837   3
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   8   2   2 7219.05 560.902   2
   8   2   2 7061.26 623.827   3
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   8   2   2 7387.53 625.719   6
   8   2   3 622.841 203.016   2
   8   2   3 349.715 208.341   3
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   8   2   4 317.873 151.894   2
   8   2   4 134.533 317.733   3
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   8   2   5 295.111 162.307   2
   8   2   5 441.772 198.158   3
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   8   2   6 7321.51 584.011   2
   8   2   6 6779.42 587.325   3
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   8   2   7 399.292 179.161   2
   8   2   7 124.492 149.933   3
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   8   2   8 4107.22 458.695   2
   8   2   8 3627.58 422.638   3
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  -8  -2  -9 1482.57 296.495  13
   8   2   9 1624.58 289.564   3
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   8   2  10 4942.98 529.447   2
   8   2  10 4139.10 433.852   3
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   8   2  11-34.1480 150.373   2
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   8   2  12 730.602 235.904   2
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   8   2  13 2168.79 389.567   2
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   8   3  -6 1163.95 324.572   3
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   8   3  -5-85.4347 175.902   6
   8   3  -5-144.271 160.832   1
   8   3  -5 400.913 176.337   3
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   8   3  -4 1588.50 359.429   6
   8   3  -4 2099.39 400.455   1
   8   3  -4 2011.01 373.974   3
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   8   3  -3 1388.69 335.329   6
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   8   3  -1 3857.50 488.468   3
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   8   3   0 1232.71 292.503   6
   8   3   0 1567.43 330.184   1
   8   3   0 1359.41 269.206   2
   8   3   0 1127.69 293.524   3
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   8   3   1 4136.79 489.414   6
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   8   3   3 3536.89 411.836   2
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   8   3   4 45.4337 142.015   2
   8   3   4 36.7085 157.763   3
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   8   3   5 3128.74 394.425   2
   8   3   5 3360.78 441.463   3
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   8   3   6 503.063 201.546   2
   8   3   6 700.299 227.475   3
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   8   3   7 3556.33 432.440   2
   8   3   7 3649.11 446.791   3
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   8   3   8 1475.75 301.589   2
   8   3   8 965.501 244.720   3
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   8   3   9 3921.20 480.543   2
   8   3   9 3478.56 413.648   3
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   8   3  10 817.653 228.190   3
   8   3  10 1092.35 274.227   2
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   8   3  11 1826.67 354.604   2
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   8   3  12 1349.20 305.090   2
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   8   3  13 225.858 180.379   2
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   8   4  -6 1819.81 402.789   3
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   8   4  -5 851.373 289.270   3
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   8   4  -4 589.974 256.250   6
   8   4  -4 919.443 287.511   1
   8   4  -4 466.359 254.424   3
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   8   4  -3 83.7179 160.917   6
   8   4  -3 330.550 193.974   1
   8   4  -3-133.554 170.494   3
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   8   4  -2 2252.37 394.371   6
   8   4  -2 3503.25 486.107   1
   8   4  -2 2604.35 398.253   2
   8   4  -2 3054.53 449.144   3
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   8   4  -1 225.761 177.270   6
   8   4  -1 197.324 181.622   1
   8   4  -1 172.970 181.090   2
   8   4  -1 8.31644 152.061   3
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   8   4   0 3842.76 499.707   1
   8   4   0 3405.69 436.762   2
   8   4   0 2884.47 433.583   3
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   8   4   0 3005.37 436.341   6
   8   4   1-83.4082 143.689   6
   8   4   1 441.886 204.858   2
   8   4   1 130.285 171.105   3
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   8   4   2 6866.52 584.854   2
   8   4   2 6241.65 603.349   3
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   8   4   3-69.1166 178.885   2
   8   4   3 114.357 165.110   3
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   8   4   4 3501.85 428.635   2
   8   4   4 3152.17 427.017   3
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   8   4   5 144.944 149.185   2
   8   4   5 217.775 186.435   3
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   8   4   6 6286.07 564.197   2
   8   4   6 6059.92 574.493   3
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   8   4   7 50.2646 130.956   2
   8   4   7 114.199 150.593   3
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   8   4   8 2954.02 409.101   2
   8   4   8 2455.24 360.574   3
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   8   4   9 78.1423 150.169   2
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   8   4  10 3201.18 435.246   2
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   8   4  11-62.3050 152.233   2
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   8   4  12 886.322 253.823   2
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   8   5  -5 723.433 281.931   3
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   8   5  -4 97.9461 247.950   6
   8   5  -4-207.263 186.504   1
   8   5  -4 553.294 247.126   3
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   8   5  -3 1955.71 390.304   6
   8   5  -3 1965.47 379.718   1
   8   5  -3 2169.50 386.264   3
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   8   5  -2 1068.11 310.381   6
   8   5  -2 1104.52 292.984   1
   8   5  -2 1054.37 270.003   2
   8   5  -2 1186.43 318.092   3
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   8   5  -1 3211.03 463.487   1
   8   5  -1 2459.93 382.652   2
   8   5  -1 2540.85 415.853   3
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   8   5  -1 3098.05 469.750   6
   8   5   0 173.541 170.073   6
   8   5   0-13.2150 223.237   4
   8   5   0 148.837 147.241   1
   8   5   0-15.4969 137.782   2
   8   5   0 71.7663 165.196   3
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   8   5   1 7566.44 627.255   4
   8   5   1 7450.26 625.889   2
   8   5   1 8192.69 694.583   3
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   8   5   2 376.980 205.700   4
   8   5   2-198.711 153.478   2
   8   5   2 242.621 170.163   3
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   8   5   3 3288.92 405.549   4
   8   5   3 3032.78 410.394   2
   8   5   3 2694.99 400.670   3
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   8   5   4-18.5473 144.565   4
   8   5   4 39.9186 159.519   2
   8   5   4 77.8280 138.681   3
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   8   5   5 3385.04 405.591   4
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   8   5   5 2903.76 390.139   2
   8   5   5 2869.46 414.692   3
   8   5   6 323.820 169.962   4
   8   5   6 201.086 157.122   2
   8   5   6 108.717 142.384   3
  -8  -5  -6 348.979 189.170  12
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   8   5   7 7630.64 645.766   2
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  -8  -5  -7 7631.34 615.479  11
   8   5   8 38.2613 135.435   2
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   8   5   9 2487.49 398.813   2
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   8   5  10 1137.20 308.192   2
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   8   5  11 1831.32 353.421   2
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   8   5  12 484.707 215.529   2
  -8  -5 -12 67.4416 169.065  12
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   8   6  -5-99.9343 191.921   3
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   8   6  -4 2602.30 448.524   3
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   8   6  -3 872.012 291.965   6
   8   6  -3 936.428 292.531   3
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   8   6  -2 1932.67 365.049   4
   8   6  -2 2329.24 418.138   6
   8   6  -2 2213.30 403.367   1
   8   6  -2 2357.93 406.517   2
   8   6  -2 2171.52 400.123   3
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   8   6  -1 1282.08 327.815   4
   8   6  -1 816.417 271.914   6
   8   6  -1 764.651 260.792   1
   8   6  -1 1016.16 295.491   2
   8   6  -1 934.340 271.132   3
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   8   6   0 2385.81 421.028   6
   8   6   0 3080.07 424.781   2
   8   6   0 2607.46 441.101   1
   8   6   0 2779.44 408.420   4
   8   6   0 2307.51 397.891   3
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   8   6   1 1029.34 276.385   4
   8   6   1 857.138 251.763   2
   8   6   1 789.817 248.795   3
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   8   6   2 5621.17 549.827   4
   8   6   2 5836.13 571.068   2
   8   6   2 5434.90 569.583   3
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  -8  -6  -2 6499.84 608.721  13
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   8   6   3-167.241 158.279   4
   8   6   3 132.211 141.655   2
   8   6   3 338.297 212.581   3
  -8  -6  -3-0.80937 146.114  11
  -8  -6  -3 96.2951 181.933  13
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   8   6   4 1765.25 299.591   4
   8   6   4 1353.82 299.372   2
   8   6   4 1294.24 299.975   3
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   8   6   5 99.6306 155.445   2
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  -8  -6  -5 255.954 180.574  13
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   8   6   6 5639.91 489.540   4
   8   6   6 6370.22 598.591   2
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   8   6   7 741.493 249.875   2
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   8   6   8 2290.88 384.295   2
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  -8  -6  -8 2827.32 380.076  12
   8   6   9 888.704 274.271   2
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   8   6  10 1773.79 355.338   2
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   8   6  11 601.209 245.379   2
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  -8  -6 -12 1589.51 319.499  13
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   8   7  -3 1980.14 420.500   6
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  -8  -7   3 1601.76 380.640   9
   8   7  -2 1387.87 339.874   6
   8   7  -2 651.413 257.969   1
   8   7  -2 1231.17 321.220   4
  -8  -7   2 1091.55 312.215  11
  -8  -7   2 950.231 292.230  10
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  -8  -7   2 829.448 273.293   9
   8   7  -1 2639.43 441.023   6
   8   7  -1 3028.12 476.563   1
   8   7  -1 2747.35 443.365   4
   8   7  -1 2432.79 396.595   2
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  -8  -7   1 2694.50 427.046  13
  -8  -7   1 2701.30 444.156   9
   8   7   0 138.128 225.210   4
   8   7   0 234.473 207.491   2
  -8  -7   0 354.980 196.010  11
  -8  -7   0 329.381 209.462  13
  -8  -7   0-17.2991 201.129  10
  -8  -7   0 19.5312 165.922   9
   8   7   1 5432.33 563.729   4
   8   7   1 4475.25 532.082   2
  -8  -7  -1 4653.37 546.083   9
  -8  -7  -1 4771.60 532.794  13
  -8  -7  -1 5378.99 581.810  10
  -8  -7  -1 5022.88 536.876  11
   8   7   2 1358.43 304.158   4
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   8   7   3 773.216 222.239   4
   8   7   3 487.203 212.787   2
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   8   7   4 50.8917 146.204   4
   8   7   4-248.920 175.027   2
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   8   7   5 345.518 179.003   4
   8   7   5 220.225 186.697   2
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   8   7   6 862.953 237.079   4
   8   7   6 1356.91 322.373   2
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   8   7   7 5239.58 567.646   2
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   8   7   8-136.255 179.135   2
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   8   7   9 2778.60 447.820   2
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   8   7  10 827.994 276.958   2
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   8   8  -1 81.6806 156.238   1
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   8   8   0 552.976 251.477   4
   8   8   0 796.145 266.921   2
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   8   8   1 346.061 203.006   4
   8   8   1 96.1550 175.816   2
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   8   8   2 1031.84 296.917   4
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   8   8   3 114.083 184.295   4
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   8   8   4 1491.92 309.912   4
   8   8   4 1070.00 275.584   2
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   8   8   5 73.5406 156.896   4
   8   8   5 264.179 186.622   2
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   8   8   6 985.347 254.245   4
   8   8   6 1064.41 305.934   2
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   8   8   7 607.691 248.232   2
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   8   9   1 637.362 286.598   4
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   8   9   2-46.4380 141.863   4
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   8   9   3 526.899 206.467   4
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   8   9   4 644.140 247.315   4
   8   9   4 221.848 176.875   2
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   8   9   5 366.900 214.138   4
   8   9   5 393.951 215.464   2
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   8   9   6-148.406 183.863   4
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   8  10   4 1892.87 398.401   4
   8  10   5-213.040 206.195   4
   8  10   6 737.832 254.972   4
   9  -5   5-7.30325 155.462   3
   9  -5   6-74.4089 130.699   3
   9  -5   7 869.698 291.599   3
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  -9   4  -1 1902.40 394.792  12
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  -9   4  -2-338.460 233.567  12
  -9   4  -3 1120.05 329.573  12
   9  -4   3 1230.60 304.343   3
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   9  -4   4 9.24631 163.622   3
  -9   4  -5 71.0957 239.495  12
   9  -4   5-16.1680 100.860   3
  -9   4  -6 942.112 310.460  12
   9  -4   6 898.532 257.101   3
   9  -4   7 69.9138 197.705   3
   9  -4   8 2036.15 385.213   3
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  -9   4 -11 404.734 280.808   5
   9  -3  -2 1066.22 354.759   6
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   9  -3  -1 357.555 226.985   6
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   9  -3   0 860.608 264.759   6
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  -9   3   0 796.723 312.049  11
   9  -3   1-100.973 194.406   6
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   9  -3   1 101.719 195.139   3
   9  -3   2 1095.82 317.868   6
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   9  -3   2 847.598 291.852   3
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   9  -3   3 891.712 292.550   3
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   9  -3   4 956.374 286.452   3
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   9  -3   5 838.098 267.267   3
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   9  -3   6 1042.35 294.688   3
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   9  -3   7 1222.76 290.555   3
  -9   3  -8 167.282 219.888  12
   9  -3   8 296.071 205.410   3
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   9  -2  -2 468.238 232.911   6
  -9   2   2 212.351 214.076  12
   9  -2  -1 1185.65 329.686   6
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   9  -2   0 1086.24 298.296   6
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   9  -2   0 765.095 271.453   3
   9  -2   1 2426.15 407.519   6
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   9  -2   1 1816.33 378.696   3
   9  -2   2 1081.52 279.661   6
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   9  -2   2 984.262 296.284   3
  -9   2  -3 2858.57 440.671  12
  -9   2  -3 3290.75 482.482  11
   9  -2   3 3903.47 491.157   3
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   9  -2   4 699.963 254.743   3
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   9  -2   5 1364.19 306.702   3
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   9  -2   6 3687.97 485.442   3
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   9  -2   7 977.292 275.678   3
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   9  -2   8 1796.89 312.937   2
   9  -2   8 1948.95 361.829   3
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   9  -2   9 749.402 226.970   2
   9  -2   9 859.904 288.069   3
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   9  -2  10 1365.14 319.758   2
   9  -2  11 220.455 179.490   2
   9  -2  12-28.2196 170.974   2
   9  -1  -2 936.666 308.607   6
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   9  -1  -1 183.229 212.187   6
   9  -1  -1 278.222 181.796   3
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   9  -1   0 1842.28 371.545   6
   9  -1   0 1279.49 321.582   3
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   9  -1   1 879.880 250.686   6
   9  -1   1 953.011 292.541   3
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   9  -1   2 2621.91 427.905   6
   9  -1   2 2229.35 389.946   3
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   9  -1   3 2273.52 408.922   3
  -9   1  -3 2992.01 427.515  12
  -9   1  -3 2427.08 415.262  11
   9  -1   4 1918.93 372.848   3
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  -9   1  -4 2577.30 440.388  11
   9  -1   5 2035.38 309.743   2
   9  -1   5 1857.66 343.416   3
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   9  -1   6 2086.41 332.977   2
   9  -1   6 2153.02 374.336   3
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   9  -1   7 2298.75 356.567   2
   9  -1   7 2350.24 395.483   3
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   9  -1   8 553.671 203.252   2
   9  -1   8 852.474 248.149   3
  -9   1  -8 1293.68 319.584  12
   9  -1   9 1438.61 326.726   2
   9  -1   9 836.999 245.352   3
  -9   1  -9 1693.46 370.978  12
   9  -1  10 145.009 160.096   2
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   9  -1  11 1660.74 338.784   2
   9  -1  12 790.184 251.584   2
   9   0  -2-42.1561 178.521   6
   9   0  -2 240.335 221.487   3
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   9   0  -1 1302.26 333.315   6
   9   0  -1 1564.93 366.085   3
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   9   0   0 1154.05 302.280   6
   9   0   0 1063.58 310.757   3
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  -9   0   0 985.022 312.418  11
  -9   0   0 1650.86 378.010   9
   9   0   1 2018.75 366.717   6
   9   0   1 1775.94 361.592   3
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  -9   0  -1 1924.67 409.541  11
  -9   0  -1 1921.91 393.059   9
   9   0   2 290.808 162.412   6
   9   0   2 27.4933 181.432   3
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  -9   0  -2 644.702 264.688  11
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   9   0   3 4407.06 456.109   2
   9   0   3 3963.01 505.267   3
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  -9   0  -3 3718.58 476.433  12
  -9   0  -3 3389.11 477.969  11
   9   0   4 1524.64 281.368   2
   9   0   4 1312.05 327.387   3
  -9   0  -4 1718.08 354.465  12
  -9   0  -4 1430.47 350.458  11
   9   0   5 1869.99 323.270   2
   9   0   5 966.137 275.383   3
  -9   0  -5 1519.81 315.212  12
  -9   0  -5 1875.85 368.887  11
   9   0   6 3729.52 438.154   2
   9   0   6 3919.41 488.110   3
  -9   0  -6 3877.54 488.216  12
   9   0   7 37.7183 136.311   2
   9   0   7 304.741 198.451   3
  -9   0  -7 565.682 255.479  12
   9   0   8 2009.08 341.696   2
   9   0   8 2173.57 371.180   3
  -9   0  -8 2242.37 373.850  12
   9   0   9 963.447 261.028   2
   9   0   9 1120.37 295.394   3
  -9   0  -9 1503.80 335.277  12
   9   0  10 1615.15 339.787   2
  -9   0 -10 1224.89 323.656  12
   9   0  11 182.664 145.622   2
  -9   0 -11 495.560 270.521  12
   9   0  12 1903.98 372.001   2
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  -9  -1   3 543.524 233.765   7
   9   1  -2 886.952 360.093   6
   9   1  -2 1114.97 308.213   1
   9   1  -2 195.552 213.447   3
  -9  -1   2 478.395 245.954  11
  -9  -1   2 911.672 303.484   9
  -9  -1   2 831.543 258.926   7
   9   1  -1 610.007 255.479   6
   9   1  -1 252.503 149.888   2
   9   1  -1 193.106 186.352   3
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  -9  -1   1 726.434 282.265   9
   9   1   0 1308.83 335.135   6
   9   1   0 1280.81 269.018   2
   9   1   0 1022.03 313.210   3
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   9   1   1 259.253 206.340   6
   9   1   1 22.0731 160.322   2
   9   1   1 31.9087 164.801   3
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  -9  -1  -1 327.553 218.166   9
   9   1   2 2181.89 387.465   6
   9   1   2 1742.07 303.817   2
   9   1   2 2238.33 381.997   3
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   9   1   3 1121.68 246.182   2
   9   1   3 512.841 240.501   3
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  -9  -1  -3 1389.72 305.858   9
   9   1   4 2132.45 340.542   2
   9   1   4 2517.92 411.632   3
  -9  -1  -4 2869.80 435.056   9
  -9  -1  -4 2313.66 371.312  12
  -9  -1  -4 2193.90 384.403  11
   9   1   5 2516.59 368.701   2
   9   1   5 2259.01 378.572   3
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  -9  -1  -5 2340.54 406.615  11
   9   1   6 792.579 227.411   2
   9   1   6 796.005 243.776   3
  -9  -1  -6 782.587 275.043  12
   9   1   7 1537.23 313.232   2
   9   1   7 1746.69 332.902   3
  -9  -1  -7 1579.33 327.885  12
   9   1   8-0.84410 121.684   2
   9   1   8 19.0940 171.778   3
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   9   1   9 1391.46 311.688   2
   9   1   9 1129.70 306.835   3
  -9  -1  -9 1219.71 313.274  12
   9   1  10 721.575 256.142   2
   9   1  10 445.120 168.899   3
  -9  -1 -10 378.419 227.003  12
   9   1  11 654.366 205.948   2
  -9  -1 -11 574.488 236.912  12
  -9  -1 -11 166.856 210.645  13
  -9  -1 -12 335.229 237.567  13
  -9  -2   4 76.2738 238.284   7
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   9   2  -2 759.578 289.213   6
   9   2  -2 954.008 290.869   1
   9   2  -2 609.892 282.224   3
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  -9  -2   2 1387.66 313.579   7
   9   2  -1 1754.83 362.688   6
   9   2  -1 1713.68 310.229   2
   9   2  -1 1392.68 334.251   3
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   9   2   0 657.770 253.677   6
   9   2   0 217.472 171.647   2
   9   2   0 681.407 253.480   3
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  -9  -2   0 544.095 237.028   9
   9   2   1 2494.28 411.780   6
   9   2   1 2754.62 373.272   2
   9   2   1 2393.51 419.041   3
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  -9  -2  -1 2790.35 430.272  11
   9   2   2 1089.42 276.026   2
   9   2   2 974.435 284.225   3
  -9  -2  -2 701.688 264.943  11
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   9   2   3 2086.04 333.786   2
   9   2   3 2320.13 402.049   3
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  -9  -2  -3 2887.35 441.998   9
  -9  -2  -3 3247.17 414.646  12
   9   2   4 2915.14 387.814   2
   9   2   4 3009.30 433.914   3
  -9  -2  -4 2600.82 382.749  12
  -9  -2  -4 2862.26 434.425  11
  -9  -2  -4 2887.35 415.793   9
   9   2   5 3077.71 417.275   2
   9   2   5 2962.85 426.601   3
  -9  -2  -5 2876.38 414.672   9
  -9  -2  -5 2806.07 391.108  12
  -9  -2  -5 2525.56 410.973  11
   9   2   6 2159.96 358.507   2
   9   2   6 2130.65 386.536   3
  -9  -2  -6 2465.64 375.702  12
  -9  -2  -6 2547.81 420.847  11
   9   2   7 919.849 255.210   2
   9   2   7 589.355 240.775   3
  -9  -2  -7 947.816 271.552  12
   9   2   8 2795.11 404.166   2
   9   2   8 1788.21 350.898   3
  -9  -2  -8 3195.29 437.990  12
   9   2   9 542.477 213.672   2
   9   2   9 480.589 220.791   3
  -9  -2  -9 353.614 204.075  12
  -9  -2  -9 190.659 183.506  13
   9   2  10 1086.61 293.178   3
   9   2  10 1470.21 351.371   2
  -9  -2 -10 1314.62 317.508  12
  -9  -2 -10 1349.86 325.182  13
   9   2  11 831.656 255.104   2
  -9  -2 -11 411.438 243.239  12
  -9  -2 -11 660.302 270.499  13
  -9  -2 -12 861.316 296.210  12
  -9  -2 -12 783.583 274.706  13
   9   3  -2 572.355 267.344   3
  -9  -3   2 543.338 263.961   9
   9   3  -1 625.281 299.008   6
   9   3  -1 951.535 280.589   2
   9   3  -1 729.562 284.715   3
  -9  -3   1 1104.65 329.126  11
  -9  -3   1 713.052 242.207  10
  -9  -3   1 865.622 292.344   9
   9   3   0 2382.58 424.658   6
   9   3   0 2303.59 361.676   2
   9   3   0 2065.28 398.865   3
  -9  -3   0 2459.25 434.760  11
  -9  -3   0 2944.70 449.066   9
   9   3   1 1200.93 297.695   6
   9   3   1 1279.58 285.957   2
   9   3   1 1135.26 309.721   3
  -9  -3  -1 679.167 260.998  11
  -9  -3  -1 748.091 243.532   9
   9   3   2 1515.24 303.754   2
   9   3   2 1298.78 312.710   3
  -9  -3  -2 1545.85 366.608  11
  -9  -3  -2 1609.85 337.680   9
   9   3   3 2690.76 395.936   2
   9   3   3 2881.64 447.594   3
  -9  -3  -3 2282.79 400.079  11
  -9  -3  -3 2080.87 382.912   9
   9   3   4 2303.19 373.461   2
   9   3   4 2538.03 408.153   3
  -9  -3  -4 2976.83 444.104   9
  -9  -3  -4 2966.14 449.173  11
   9   3   5 2857.70 405.930   2
   9   3   5 2222.72 402.194   3
  -9  -3  -5 3094.73 392.658  12
  -9  -3  -5 2772.55 429.647  11
  -9  -3  -5 2514.60 411.054   9
   9   3   6 3079.43 425.680   2
   9   3   6 2514.21 411.935   3
  -9  -3  -6 2738.13 390.795   9
  -9  -3  -6 2642.98 385.469  12
  -9  -3  -6 2525.81 414.003  11
  -9  -3  -6 2732.75 430.715  13
   9   3   7 1061.23 282.659   2
   9   3   7 1213.35 298.214   3
  -9  -3  -7 1919.59 347.252  12
  -9  -3  -7 1422.74 344.514  13
   9   3   8 608.613 227.120   2
   9   3   8 873.208 276.675   3
  -9  -3  -8 971.139 296.040  12
  -9  -3  -8 420.681 241.069  13
   9   3   9 2190.75 377.762   2
   9   3   9 1860.49 335.202   3
  -9  -3  -9 2370.21 389.590  12
  -9  -3  -9 2663.49 424.454  13
   9   3  10 528.982 206.047   3
   9   3  10 1221.22 288.046   2
  -9  -3 -10 897.574 279.922  12
  -9  -3 -10 924.741 314.661  13
   9   3  11 227.005 182.109   2
  -9  -3 -11 586.396 247.367  13
  -9  -3 -12 584.869 263.939  12
  -9  -3 -12 838.962 268.187  13
  -9  -4   3 341.399 242.899  13
  -9  -4   2 1231.91 299.270  10
  -9  -4   2 1485.93 341.927  13
   9   4  -1 1994.27 397.869   6
   9   4  -1 1964.36 354.061   2
   9   4  -1 1975.24 403.166   3
  -9  -4   1 2203.07 415.650  11
  -9  -4   1 1417.66 333.468  13
  -9  -4   1 1541.91 332.098  10
  -9  -4   1 1134.16 322.130   9
   9   4   0 82.1311 179.473   6
   9   4   0 123.917 147.941   2
   9   4   0-145.445 187.585   3
  -9  -4   0 197.106 200.823  11
  -9  -4   0 148.852 206.768  13
  -9  -4   0 157.603 178.724  10
  -9  -4   0-206.124 207.145   9
   9   4   1 1430.91 319.635   2
   9   4   1 885.849 300.631   3
  -9  -4  -1 1349.29 343.823  11
  -9  -4  -1 1039.53 284.015  13
  -9  -4  -1 1747.27 325.480   9
   9   4   2 1467.86 312.532   2
   9   4   2 1238.07 309.660   3
  -9  -4  -2 849.093 284.023  11
  -9  -4  -2 1449.98 323.198  13
  -9  -4  -2 1215.95 304.167   9
   9   4   3 1013.60 279.770   2
   9   4   3 870.596 275.111   3
  -9  -4  -3 715.430 265.422  11
  -9  -4  -3 955.831 277.604  13
  -9  -4  -3 646.677 232.501   9
   9   4   4 1535.59 315.141   2
   9   4   4 1037.23 300.969   3
  -9  -4  -4 1589.23 374.201  11
  -9  -4  -4 1146.88 297.841  13
  -9  -4  -4 1144.55 276.745   9
   9   4   5 547.279 217.190   2
   9   4   5 841.173 254.144   3
  -9  -4  -5 1490.22 311.510  11
  -9  -4  -5 953.362 275.341  13
  -9  -4  -5 772.648 245.703   9
   9   4   6 407.295 187.302   2
   9   4   6 769.785 254.636   3
  -9  -4  -6 1185.98 292.667  11
  -9  -4  -6 1234.53 310.655  13
  -9  -4  -6 1271.85 292.591   9
   9   4   7 1001.96 278.072   2
   9   4   7 949.913 268.750   3
  -9  -4  -7 748.752 237.364  12
  -9  -4  -7 1126.60 290.298  13
   9   4   8 1356.72 308.954   2
   9   4   8 614.172 230.128   3
  -9  -4  -8 1392.30 284.031  12
  -9  -4  -8 1734.59 365.442  13
   9   4   9-132.810 145.018   2
   9   4   9-15.9236 115.837   3
  -9  -4  -9-97.7400 148.595  12
  -9  -4  -9-23.5123 199.456  13
   9   4  10 1544.05 336.017   2
  -9  -4 -10 1257.92 302.526  12
  -9  -4 -10 1877.06 394.956  13
  -9  -4 -11 1297.18 331.243  12
  -9  -4 -11 761.667 286.144  13
  -9  -4 -12 306.669 214.109  12
  -9  -4 -12 490.014 254.377  13
  -9  -5   3 404.813 215.109  10
  -9  -5   2 1293.50 321.927  10
  -9  -5   2 910.223 317.076  13
   9   5  -1 167.227 211.161   2
  -9  -5   1 30.4111 158.406  13
  -9  -5   1 227.732 202.771  10
  -9  -5   1 200.238 193.560   9
   9   5   0 250.171 179.610   6
   9   5   0 695.642 250.942   2
   9   5   0 565.266 259.378   3
  -9  -5   0 980.317 328.728  11
  -9  -5   0 936.561 275.982  13
  -9  -5   0 341.280 245.599  10
  -9  -5   0 923.271 292.896   9
   9   5   1 950.725 279.804   2
   9   5   1 518.082 244.251   3
  -9  -5  -1 75.5907 177.037  11
  -9  -5  -1 481.399 232.624  13
  -9  -5  -1 632.631 230.109   9
   9   5   2-9.21069 163.760   2
   9   5   2 268.374 218.223   3
  -9  -5  -2-261.861 212.548  11
  -9  -5  -2 471.341 254.441  13
  -9  -5  -2 464.542 198.218   9
   9   5   3 1710.51 351.529   2
   9   5   3 888.141 299.771   3
  -9  -5  -3 1331.24 323.360  11
  -9  -5  -3 1403.18 318.468  13
  -9  -5  -3 1237.37 313.280   9
   9   5   4 1217.91 286.235   2
   9   5   4 856.980 272.042   3
  -9  -5  -4 1107.29 292.657  11
  -9  -5  -4 1460.63 346.020  13
  -9  -5  -4 995.411 275.154   9
   9   5   5 739.560 242.262   2
   9   5   5 887.739 269.283   3
  -9  -5  -5 1028.62 259.340  11
  -9  -5  -5 720.199 257.961  13
  -9  -5  -5 795.442 223.037   9
   9   5   6 1379.61 307.263   2
   9   5   6 1164.43 307.929   3
  -9  -5  -6 1596.51 325.964  11
  -9  -5  -6 1681.98 367.381  13
   9   5   7 394.345 229.926   2
   9   5   7 308.348 217.613   3
  -9  -5  -7 289.138 176.850  11
  -9  -5  -7 816.129 271.702  13
   9   5   8 462.015 223.387   2
  -9  -5  -8 943.733 306.853  13
   9   5   9 513.232 238.698   2
  -9  -5  -9 414.353 201.744  12
  -9  -5  -9 852.420 311.036  13
  -9  -5 -10 587.285 227.880  12
  -9  -5 -10 205.748 202.985  13
  -9  -5 -11 945.751 283.483  12
  -9  -5 -11 751.248 284.167  13
  -9  -5 -12 982.121 310.703  12
  -9  -5 -12 1416.37 332.608  13
  -9  -6   1 675.771 271.972  10
  -9  -6   0 247.717 202.906  11
  -9  -6   0-99.1689 158.264  13
  -9  -6   0 154.246 142.415   9
   9   6   1 1406.83 337.990   2
  -9  -6  -1 661.509 255.015  11
  -9  -6  -1 847.324 278.658  13
  -9  -6  -1 740.252 256.456  10
  -9  -6  -1 503.981 232.187   9
   9   6   2 473.283 211.972   2
   9   6   2 711.288 268.010   3
  -9  -6  -2 517.790 228.169  11
  -9  -6  -2 947.703 299.704  13
  -9  -6  -2 472.844 228.694   9
   9   6   3 1657.09 343.800   4
   9   6   3 1367.78 321.801   2
   9   6   3 1189.85 310.941   3
  -9  -6  -3 1219.72 312.478  11
  -9  -6  -3 1291.26 338.120  13
  -9  -6  -3 1807.15 357.272   9
   9   6   4 1766.08 342.942   4
   9   6   4 1247.65 310.241   2
   9   6   4 823.248 266.111   3
  -9  -6  -4 1027.20 276.763  11
  -9  -6  -4 1296.18 325.096  13
  -9  -6  -4 923.363 264.853   9
   9   6   5 709.489 260.566   4
   9   6   5 898.225 263.910   2
  -9  -6  -5 977.751 275.546  11
  -9  -6  -5 1022.27 299.616  13
   9   6   6 1015.24 286.799   2
  -9  -6  -6 1274.89 314.919  11
  -9  -6  -6 1303.87 319.909  13
   9   6   7 762.236 247.183   2
  -9  -6  -7 785.632 289.124  11
  -9  -6  -7 763.256 262.748  13
  -9  -6  -8 697.842 256.247  13
  -9  -6  -9 143.607 201.426  13
  -9  -6 -10 228.293 238.810  13
  -9  -7   0 123.921 180.191  11
  -9  -7   0 473.194 233.585   9
  -9  -7  -1 894.735 283.068  11
  -9  -7  -1 671.624 257.765   9
   9   7   2 1261.40 334.982   4
  -9  -7  -2 1173.25 316.578  11
  -9  -7  -2 1271.03 325.198   9
  -9  -7  -3 72.2490 138.685  11
  -9  -7  -3-170.939 154.415   9
   9   7   4 620.963 241.721   4
  -9  -7  -4 150.451 168.459  11
   9   7   5 208.926 198.484   4
  -9  -7  -5 331.269 198.152  11
  -9  -8  -1 135.395 205.973  11
  -9  -8  -1-285.751 228.090   9
  -9  -8  -2 507.498 231.866  11
  -9  -8  -2 742.379 292.131   9
   9   8   3-773.935 282.620   4
  -9  -8  -3-92.5598 146.695  11
   9   8   4-856.811 267.501   4
   9   8   5-317.685 165.378   4
 -10   1  -1 612.457 281.435  12
 -10   1  -2 2437.52 415.706  12
 -10   1  -3 404.388 261.696  12
 -10   1  -4 3208.25 471.875  12
 -10   1  -5-18.8690 229.337  12
 -10   1  -6 3757.24 525.838  12
  10  -1   7 256.281 186.354   3
  10  -1   8 2253.08 408.971   3
  10  -1   9-478.136 209.724   3
 -10   0  -2-13.6003 170.966  12
 -10   0  -3 2244.89 407.031  12
 -10   0  -4 553.529 242.780  12
 -10   0  -5 1410.06 365.531  12
  10   0   6 706.771 216.535   2
  10   0   6 609.531 256.126   3
 -10   0  -6 439.812 242.866  12
  10   0   7 1643.89 348.637   2
  10   0   7 1971.68 381.983   3
 -10   0  -7 1720.42 368.312  12
  10   0   8 276.633 195.013   2
  10   0   8-174.729 189.310   3
  10   0   9 815.744 313.475   2
  10   0   9 776.312 260.125   3
  10   1   3-339.860 166.920   2
 -10  -1  -3 393.475 257.636   9
  10   1   4 884.792 282.205   2
 -10  -1  -4 1237.18 314.795  12
  10   1   5-372.396 186.195   2
 -10  -1  -5 346.198 246.846  12
  10   1   6 664.376 235.550   2
  10   1   6 507.747 263.249   3
 -10  -1  -6 860.441 279.408  12
  10   1   7-19.2319 168.880   2
  10   1   7 191.462 174.737   3
 -10  -1  -7 213.913 227.165  12
  10   1   8 657.141 248.750   2
  10   1   8 119.945 199.209   3
 -10  -1  -8 838.029 268.649  12
  10   1   9 67.2637 127.475   3
  10   2   1 1506.55 313.385   2
  10   2   2-684.182 211.555   2
  10   2   3 1005.72 280.068   2
 -10  -2  -3 675.471 275.438   9
  10   2   4-53.4448 160.003   2
 -10  -2  -4 150.223 174.623   9
  10   2   5 502.602 230.572   2
  10   2   6-327.535 201.310   2
 -10  -2  -6 154.861 175.670  12
  10   2   7 561.302 239.156   2
  10   2   7 470.005 225.188   3
 -10  -2  -7 989.656 288.965  12
  10   2   8-255.255 182.952   2
  10   2   8 75.7073 165.098   3
 -10  -2  -8 78.1507 187.000  12
  10   2   9 943.810 308.015   3
 -10  -2  -9 1730.99 374.329  12
  10   3   1-179.634 214.254   2
  10   3   2 1519.99 334.995   2
  10   3   3 683.761 246.428   2
 -10  -3  -3 626.199 261.533   9
  10   3   4 1174.51 305.476   2
 -10  -3  -4 1193.07 323.898   9
  10   3   5 24.0216 114.899   2
 -10  -3  -5 553.224 206.591   9
  10   3   6 1036.92 292.356   2
 -10  -3  -6 1426.66 354.655  11
 -10  -3  -8 1141.70 291.973  12
  10   3   9 867.283 293.499   3
 -10  -3  -9-124.145 186.684  12
  10   3  10 939.675 270.390   3
 -10  -4  -3 683.282 285.571   9
 -10  -4  -4 617.001 248.877   9
 -10  -4  -5 983.494 266.031   9
 -10  -4  -6 604.310 254.233  11
 -10  -5  -3 342.738 229.364   9
 -10  -5  -4 1086.60 317.622   9
 -10  -5  -6 1043.88 307.289  11
 -10  -6  -3 76.2835 156.516   9
   0   0   0    0.00    0.00   0

_audit_creation_method         'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection     'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement     'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction      'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'

_cell_oxdiff_measurement_reflns_used   8224
_exptl_crystal_size_max                             0.508
_exptl_crystal_size_mid                             0.363
_exptl_crystal_size_min                             0.270
_exptl_crystal_description        prism
_exptl_crystal_colour             brown


_cell_measurement_reflns_used   8224
_cell_measurement_theta_min     3.2320
_cell_measurement_theta_max     27.8410

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  10    0    9 0.2686
   3   15    5 0.1701
   1  -11  -12 0.1428
   0    2   18 0.1553
   2    4  -16 0.1744
  -8   -4  -15 0.2260
   0   -3   18 0.1638
   9    8   -3 0.1980
   0   10  -13 0.1865
  -9    4  -13 0.2262
   1  -10   14 0.1655
  -2   13  -10 0.1888
   5  -13    5 0.1865
  10    1    1 0.2314
   2   14   -4 0.1852
  -6   12   -4 0.1980
   4  -13   -1 0.1630
   4  -11   -7 0.1318
  -3   12    7 0.1463
   3   -8  -12 0.1057
   0   11   12 0.1095
  -9   -7    1 0.1865
  -7   -7  -14 0.2167
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.4594 -0.0044  8.6515 -0.6750  0.0133  0.7377
 3.2378 14.5160  4.9762  0.2813  0.7753  0.5655
 0.7842 -10.6903 -12.1671 -0.0283 -0.9996  0.0088
-0.0281  1.9202 18.0034 -0.5440  0.7914 -0.2788
 2.2421  4.3341 -15.9733  0.6397 -0.4871  0.5946
-8.2735 -3.9320 -15.1666  0.6663 -0.5191 -0.5353
 0.3459 -2.6673 18.0336 -0.7385  0.5656 -0.3671
 8.5323  8.1077 -2.8903  0.1103  0.0048  0.9939
-0.1920 10.3761 -13.2127  0.8692 -0.0208  0.4940
-8.7657  4.0562 -12.6059  0.9092 -0.0292 -0.4154
 1.1481 -10.1109 13.6977 -0.9100  0.0226 -0.4141
-1.6714 12.6425 -9.7696  0.8928  0.2653  0.3641
 4.7347 -12.6863  4.5606 -0.8253 -0.5646 -0.0087
10.3939  0.8927  0.8900 -0.3700 -0.2445  0.8963
 2.0992 14.3573 -4.3194  0.6364  0.4414  0.6326
-5.8008 11.7493 -4.3835  0.8209  0.5604 -0.1101
 3.6864 -13.3421 -1.3258 -0.6105 -0.7920 -0.0088
 3.9966 -11.1130 -7.2044 -0.3316 -0.9256  0.1826
-2.6919 12.3603  7.1348  0.3360  0.9411 -0.0372
 3.3831 -8.1838 -11.9973 -0.0295 -0.9555  0.2935
 0.0885 11.3264 11.9995  0.0276  0.9960  0.0855
-9.2419 -7.0517  1.3963  0.0081  0.0086 -0.9999
-7.3893 -7.4201 -14.3421  0.4693 -0.6782 -0.5656
_exptl_absorpt_coefficient_mu                       0.769
_exptl_absorpt_correction_T_min                     0.757
_exptl_absorpt_correction_T_max                     0.858
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
)
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
)
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3438

_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0360162000
_diffrn_orient_matrix_UB_12       0.0392273000
_diffrn_orient_matrix_UB_13      -0.0344577000
_diffrn_orient_matrix_UB_21      -0.0308847000
_diffrn_orient_matrix_UB_22       0.0469617000
_diffrn_orient_matrix_UB_23       0.0389004000
_diffrn_orient_matrix_UB_31       0.0855447000
_diffrn_orient_matrix_UB_32       0.0260944000
_diffrn_orient_matrix_UB_33      -0.0181382000
_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     34.00 121.00   0.75   12.50    --   21.83 179.00  60.00  116
  2  \w     34.00 121.00   0.75   12.50    --   21.83 179.00-120.00  116
  3  \w     34.00 121.00   0.75   12.50    --   21.83 179.00 -30.00  116
  4  \w     34.00 121.00   0.75   12.50    --   21.83 179.00 150.00  116
  5  \w    -76.00 119.75   0.75   12.50    --   21.83   0.00 -30.00  261
  6  \w     34.00 121.00   0.75   12.50    --   21.83 179.00  30.00  116
  7  \w    -11.00 114.25   0.75   12.50    --   21.83  57.00   0.00  167
  8  \w    -11.00 114.25   0.75   12.50    --   21.83  57.00  60.00  167
  9  \w    -26.00  23.50   0.75   12.50    --  -22.14 -98.00-120.00   66
 10  \w    -26.00  19.00   0.75   12.50    --  -22.14 -98.00  30.00   60
 11  \w    -26.00  23.50   0.75   12.50    --  -22.14 -98.00-150.00   66
 12  \w   -112.00  14.75   0.75   12.50    --  -22.14 -37.00 120.00  169
 13  \w    -26.00  23.50   0.75   12.50    --  -22.14 -98.00  90.00   66
)
_diffrn_measurement_method '\w scans'
;
_shelx_hkl_checksum              21108

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2343432'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H26 Fe N5 O6'
_chemical_formula_weight         476.30

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   7.5856(5)
_cell_length_b                   25.835(2)
_cell_length_c                   10.6741(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.694(7)
_cell_angle_gamma                90
_cell_volume                     2081.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    1740
_cell_measurement_theta_min      3.6640
_cell_measurement_theta_max      27.5660

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_reflns_number            5110
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.569
_diffrn_reflns_point_group_measured_fraction_full 0.698
_reflns_number_total             3251
_reflns_number_gt                3163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.335
_reflns_Friedel_fraction_max     0.286
_reflns_Friedel_fraction_full    0.395

_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 system (CCD 42.80a 64-bit (release 13-01-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (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)+(0.0690P)²+1.5721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3251
_refine_ls_number_parameters     289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
Fe1 Fe 0.93294(7) 0.12845(2) 0.97670(6) 0.02840(18) Uani 1 1 d . . . . .
O1 O 1.1455(5) 0.11420(17) 0.9056(3) 0.0364(8) Uani 1 1 d . . . . .
O2 O 0.8056(5) 0.07709(16) 0.8817(3) 0.0378(9) Uani 1 1 d . . . . .
O3 O 0.0824(7) 0.2992(3) 0.7926(6) 0.0898(19) Uani 1 1 d . . . . .
O4 O 0.2300(8) 0.2637(2) 0.9519(5) 0.0797(18) Uani 1 1 d . . . . .
O5 O 0.3587(7) 0.2888(3) 0.7972(5) 0.0812(17) Uani 1 1 d . . . . .
O6 O 0.9208(6) 0.4373(2) 0.5440(5) 0.0599(12) Uani 1 1 d . . . . .
H6A H 0.842756 0.421607 0.500875 0.13(5) Uiso 1 1 calc R . . . .
N1 N 0.7086(6) 0.1472(2) 1.0491(4) 0.0370(9) Uani 1 1 d . . . . .
H1C H 0.647174 0.118663 1.061716 0.044 Uiso 1 1 calc R U . . .
H1D H 0.733945 0.162794 1.123123 0.044 Uiso 1 1 calc R U . . .
N2 N 0.8549(6) 0.1778(2) 0.8475(5) 0.0385(11) Uani 1 1 d . . . . .
N3 N 1.0603(6) 0.1822(2) 1.0877(4) 0.0384(11) Uani 1 1 d . . . . .
H3D H 1.112562 0.205027 1.041045 0.046 Uiso 1 1 calc R U . . .
H3C H 0.983614 0.199080 1.130772 0.046 Uiso 1 1 calc R U . . .
N4 N 1.0119(6) 0.08210(19) 1.1136(4) 0.0301(9) Uani 1 1 d . . . . .
N5 N 0.2203(6) 0.28371(17) 0.8480(4) 0.0380(10) Uani 1 1 d . . . . .
C1 C 0.6013(10) 0.1820(4) 0.9632(9) 0.079(2) Uani 1 1 d . . . . .
H1A H 0.512022 0.161857 0.913376 0.094 Uiso 1 1 calc R U . . .
H1B H 0.540725 0.206704 1.012269 0.094 Uiso 1 1 calc R U . . .
C2 C 0.7060(11) 0.2095(3) 0.8804(9) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.750773 0.241155 0.920946 0.095 Uiso 1 1 calc R U . . .
H2B H 0.632357 0.218976 0.804246 0.095 Uiso 1 1 calc R U . . .
C3 C 0.9221(7) 0.1850(2) 0.7442(5) 0.0385(11) Uani 1 1 d . . . . .
C4 C 1.0773(7) 0.1594(2) 0.7082(5) 0.0379(11) Uani 1 1 d . . . . .
C5 C 1.1322(10) 0.1709(3) 0.5887(5) 0.0536(15) Uani 1 1 d . . . . .
H5 H 1.064557 0.193419 0.535582 0.064 Uiso 1 1 calc R U . . .
C6 C 1.2803(12) 0.1501(3) 0.5496(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 1.316538 0.159014 0.471728 0.086 Uiso 1 1 calc R U . . .
C7 C 1.3783(12) 0.1151(4) 0.6274(7) 0.072(2) Uani 1 1 d . . . . .
H7 H 1.479047 0.099872 0.600560 0.086 Uiso 1 1 calc R U . . .
C8 C 1.3267(9) 0.1031(3) 0.7435(5) 0.0545(16) Uani 1 1 d . . . . .
H8 H 1.393318 0.079267 0.793494 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1783(7) 0.12512(19) 0.7892(5) 0.0326(10) Uani 1 1 d . . . . .
C10 C 1.1940(7) 0.1560(2) 1.1752(5) 0.0438(13) Uani 1 1 d . . . . .
H10A H 1.232117 0.178507 1.245372 0.053 Uiso 1 1 calc R U . . .
H10B H 1.296579 0.146863 1.132316 0.053 Uiso 1 1 calc R U . . .
C11 C 1.1072(7) 0.1075(2) 1.2217(5) 0.0425(13) Uani 1 1 d . . . . .
H11A H 1.196603 0.084408 1.261829 0.051 Uiso 1 1 calc R U . . .
H11B H 1.025858 0.116603 1.282778 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9877(6) 0.0333(2) 1.1151(5) 0.0353(11) Uani 1 1 d . . . . .
C13 C 0.8892(6) 0.0039(2) 1.0179(5) 0.0339(10) Uani 1 1 d . . . . .
C14 C 0.8718(8) -0.0500(2) 1.0353(6) 0.0447(13) Uani 1 1 d . . . . .
H14 H 0.928580 -0.065200 1.107195 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7740(9) -0.0804(3) 0.9497(7) 0.0542(16) Uani 1 1 d . . . . .
H15 H 0.764783 -0.115874 0.962841 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6878(8) -0.0571(2) 0.8416(6) 0.0494(14) Uani 1 1 d . . . . .
H16 H 0.620911 -0.077421 0.782706 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7008(8) -0.0048(2) 0.8216(5) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.640819 0.009560 0.749715 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8022(6) 0.0277(2) 0.9067(5) 0.0333(10) Uani 1 1 d . . . . .
C19 C 0.8913(11) 0.4875(4) 0.5341(10) 0.083(3) Uani 1 1 d . . . . .
H19A H 0.821447 0.498443 0.599546 0.124 Uiso 1 1 calc R U . . .
H19B H 0.828680 0.494904 0.453528 0.124 Uiso 1 1 calc R U . . .
H19C H 1.002235 0.505641 0.542134 0.124 Uiso 1 1 calc R U . . .
H3 H 0.875(11) 0.212(4) 0.677(8) 0.100 Uiso 1 1 d . U . . .
H12 H 1.025(13) 0.015(4) 1.183(9) 0.100 Uiso 1 1 d . 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
Fe1 0.0273(3) 0.0295(3) 0.0291(3) 0.0034(3) 0.0057(2) -0.0002(3)
O1 0.0330(17) 0.046(2) 0.0316(17) 0.0086(16) 0.0093(14) 0.0084(16)
O2 0.043(2) 0.039(2) 0.0301(18) 0.0079(16) -0.0039(16) -0.0007(16)
O3 0.060(3) 0.105(5) 0.098(4) 0.010(4) -0.019(3) 0.020(3)
O4 0.087(4) 0.095(4) 0.056(3) 0.032(3) 0.002(3) -0.039(3)
O5 0.070(3) 0.106(5) 0.072(3) 0.014(3) 0.030(3) -0.006(3)
O6 0.044(2) 0.069(3) 0.066(3) -0.003(2) 0.003(2) 0.001(2)
N1 0.032(2) 0.034(2) 0.047(2) -0.003(2) 0.0133(18) -0.0019(18)
N2 0.035(2) 0.032(3) 0.048(3) 0.007(2) 0.005(2) 0.0033(18)
N3 0.041(2) 0.038(3) 0.038(2) -0.0043(19) 0.0117(19) -0.013(2)
N4 0.0305(19) 0.034(3) 0.0257(19) 0.0000(17) 0.0039(16) -0.0002(16)
N5 0.042(2) 0.031(2) 0.041(2) 0.0042(19) 0.0061(19) -0.0074(18)
C1 0.051(4) 0.095(6) 0.094(6) 0.032(5) 0.026(4) 0.035(4)
C2 0.072(5) 0.061(5) 0.109(6) 0.043(5) 0.040(5) 0.037(4)
C3 0.041(3) 0.034(3) 0.039(3) 0.011(2) -0.001(2) -0.004(2)
C4 0.052(3) 0.032(3) 0.030(2) -0.002(2) 0.002(2) -0.010(2)
C5 0.081(4) 0.048(4) 0.032(3) 0.002(2) 0.006(3) -0.006(3)
C6 0.095(5) 0.089(6) 0.036(3) 0.007(3) 0.025(3) 0.001(5)
C7 0.079(5) 0.094(6) 0.047(3) 0.001(4) 0.032(3) 0.026(4)
C8 0.056(4) 0.071(5) 0.038(3) -0.001(3) 0.014(3) 0.017(3)
C9 0.034(2) 0.037(3) 0.027(2) -0.0041(19) 0.005(2) -0.0030(19)
C10 0.038(3) 0.060(4) 0.033(2) -0.007(3) 0.003(2) -0.015(2)
C11 0.045(3) 0.054(4) 0.028(2) 0.001(2) -0.001(2) -0.009(2)
C12 0.030(2) 0.045(3) 0.031(2) 0.009(2) 0.0031(19) 0.000(2)
C13 0.034(2) 0.032(3) 0.037(2) 0.002(2) 0.0089(19) 0.0032(19)
C14 0.046(3) 0.034(3) 0.055(3) 0.003(3) 0.007(3) 0.003(2)
C15 0.058(4) 0.036(3) 0.071(4) -0.011(3) 0.019(3) 0.003(3)
C16 0.050(3) 0.046(3) 0.055(3) -0.022(3) 0.017(3) -0.006(3)
C17 0.046(3) 0.044(3) 0.038(3) -0.011(2) 0.007(2) 0.003(2)
C18 0.029(2) 0.041(3) 0.032(2) -0.003(2) 0.0098(18) 0.0029(19)
C19 0.059(4) 0.086(7) 0.106(7) -0.024(6) 0.021(4) -0.008(4)

_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
Fe1 O2 1.878(4) . ?
Fe1 O1 1.885(4) . ?
Fe1 N2 1.928(5) . ?
Fe1 N4 1.937(4) . ?
Fe1 N1 1.998(4) . ?
Fe1 N3 2.010(5) . ?
O1 C9 1.321(6) . ?
O2 C18 1.304(7) . ?
O3 N5 1.218(6) . ?
O4 N5 1.219(6) . ?
O5 N5 1.235(7) . ?
O6 C19 1.319(10) . ?
O6 H6A 0.8200 . ?
N1 C1 1.470(8) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 C3 1.273(7) . ?
N2 C2 1.466(8) . ?
N3 C10 1.473(8) . ?
N3 H3D 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C12 1.275(7) . ?
N4 C11 1.456(7) . ?
C1 C2 1.434(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.435(8) . ?
C3 H3 1.04(9) . ?
C4 C9 1.410(7) . ?
C4 C5 1.412(8) . ?
C5 C6 1.348(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C10 C11 1.522(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.434(7) . ?
C12 H12 0.89(9) . ?
C13 C14 1.411(8) . ?
C13 C18 1.438(7) . ?
C14 C15 1.367(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(7) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O2 Fe1 O1 93.39(18) . . ?
O2 Fe1 N2 88.6(2) . . ?
O1 Fe1 N2 93.17(19) . . ?
O2 Fe1 N4 94.27(16) . . ?
O1 Fe1 N4 88.28(17) . . ?
N2 Fe1 N4 176.7(2) . . ?
O2 Fe1 N1 88.19(18) . . ?
O1 Fe1 N1 177.1(2) . . ?
N2 Fe1 N1 84.4(2) . . ?
N4 Fe1 N1 94.02(19) . . ?
O2 Fe1 N3 176.3(2) . . ?
O1 Fe1 N3 89.55(19) . . ?
N2 Fe1 N3 93.45(18) . . ?
N4 Fe1 N3 83.6(2) . . ?
N1 Fe1 N3 89.0(2) . . ?
C9 O1 Fe1 125.8(3) . . ?
C18 O2 Fe1 126.9(3) . . ?
C19 O6 H6A 109.5 . . ?
C1 N1 Fe1 110.3(4) . . ?
C1 N1 H1C 109.6 . . ?
Fe1 N1 H1C 109.6 . . ?
C1 N1 H1D 109.6 . . ?
Fe1 N1 H1D 109.6 . . ?
H1C N1 H1D 108.1 . . ?
C3 N2 C2 120.7(5) . . ?
C3 N2 Fe1 126.5(4) . . ?
C2 N2 Fe1 112.8(4) . . ?
C10 N3 Fe1 108.4(4) . . ?
C10 N3 H3D 110.0 . . ?
Fe1 N3 H3D 110.0 . . ?
C10 N3 H3C 110.0 . . ?
Fe1 N3 H3C 110.0 . . ?
H3D N3 H3C 108.4 . . ?
C12 N4 C11 119.8(4) . . ?
C12 N4 Fe1 125.9(3) . . ?
C11 N4 Fe1 114.3(4) . . ?
O3 N5 O4 123.6(6) . . ?
O3 N5 O5 118.6(6) . . ?
O4 N5 O5 117.9(5) . . ?
C2 C1 N1 112.5(6) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 110.9(6) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 125.1(5) . . ?
N2 C3 H3 124(5) . . ?
C4 C3 H3 111(5) . . ?
C9 C4 C5 119.7(6) . . ?
C9 C4 C3 122.4(5) . . ?
C5 C4 C3 117.9(5) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 122.4(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
O1 C9 C8 118.4(5) . . ?
O1 C9 C4 124.7(5) . . ?
C8 C9 C4 116.8(5) . . ?
N3 C10 C11 107.0(4) . . ?
N3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N4 C11 C10 108.0(4) . . ?
N4 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C13 125.4(4) . . ?
N4 C12 H12 119(6) . . ?
C13 C12 H12 115(6) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C18 119.2(5) . . ?
C12 C13 C18 122.3(5) . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O2 C18 C17 118.2(4) . . ?
O2 C18 C13 124.8(4) . . ?
C17 C18 C13 117.0(5) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062

_shelx_res_file                  
;
TITL shelxt_a.res in Cc
    shelx.res
    created by SHELXL-2019/3 at 12:21:31 on 26-Mar-2024
CELL  0.71073   7.5856  25.8347  10.6741   90.000   95.694   90.000
ZERR     4.00   0.0005   0.0022   0.0007    0.000    0.007    0.000
LATT  -7
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    N    O    FE
UNIT  76 104 20 24 4
MERG   2
OMIT     2  18  -6
OMIT     1  15  -5
FMAP   2
PLAN   20
ACTA    52.00
BOND   $H
LIST   4
L.S.  10
TEMP    26.00
WGHT    0.069000    1.572100
FVAR       3.93810
FE1   5    0.932936    0.128450    0.976704    11.00000    0.02727    0.02945 =
         0.02906    0.00336    0.00569   -0.00017
O1    4    1.145507    0.114197    0.905574    11.00000    0.03301    0.04583 =
         0.03163    0.00861    0.00929    0.00843
O2    4    0.805609    0.077091    0.881701    11.00000    0.04285    0.03887 =
         0.03014    0.00792   -0.00391   -0.00065
O3    4    0.082364    0.299247    0.792594    11.00000    0.06037    0.10528 =
         0.09830    0.00972   -0.01927    0.02034
O4    4    0.230016    0.263750    0.951934    11.00000    0.08727    0.09516 =
         0.05558    0.03193    0.00155   -0.03916
O5    4    0.358652    0.288823    0.797227    11.00000    0.06996    0.10621 =
         0.07222    0.01434    0.03042   -0.00575
O6    4    0.920770    0.437279    0.544050    11.00000    0.04383    0.06933 =
         0.06584   -0.00318    0.00272    0.00127
AFIX 147
H6A   2    0.842756    0.421607    0.500875    11.00000    0.13396
AFIX   0
N1    3    0.708554    0.147236    1.049141    11.00000    0.03204    0.03392 =
         0.04684   -0.00330    0.01331   -0.00185
AFIX  23
H1C   2    0.647174    0.118663    1.061716    11.00000   -1.20000
H1D   2    0.733945    0.162794    1.123123    11.00000   -1.20000
AFIX   0
N2    3    0.854904    0.177821    0.847491    11.00000    0.03534    0.03235 =
         0.04795    0.00719    0.00510    0.00326
N3    3    1.060282    0.182217    1.087732    11.00000    0.04069    0.03836 =
         0.03787   -0.00430    0.01172   -0.01317
AFIX  23
H3D   2    1.112562    0.205027    1.041045    11.00000   -1.20000
H3C   2    0.983614    0.199080    1.130772    11.00000   -1.20000
AFIX   0
N4    3    1.011944    0.082099    1.113551    11.00000    0.03048    0.03420 =
         0.02572    0.00003    0.00395   -0.00025
N5    3    0.220303    0.283709    0.847984    11.00000    0.04222    0.03078 =
         0.04149    0.00419    0.00606   -0.00736
C1    1    0.601323    0.182000    0.963186    11.00000    0.05075    0.09494 =
         0.09422    0.03172    0.02594    0.03457
AFIX  23
H1A   2    0.512022    0.161857    0.913376    11.00000   -1.20000
H1B   2    0.540725    0.206704    1.012269    11.00000   -1.20000
AFIX   0
C2    1    0.705952    0.209548    0.880350    11.00000    0.07218    0.06127 =
         0.10933    0.04281    0.03959    0.03740
AFIX  23
H2A   2    0.750773    0.241155    0.920946    11.00000   -1.20000
H2B   2    0.632357    0.218976    0.804246    11.00000   -1.20000
AFIX   0
C3    1    0.922123    0.184974    0.744186    11.00000    0.04123    0.03442 =
         0.03891    0.01136   -0.00130   -0.00440
C4    1    1.077325    0.159430    0.708201    11.00000    0.05155    0.03151 =
         0.03023   -0.00197    0.00166   -0.01033
C5    1    1.132248    0.170924    0.588681    11.00000    0.08082    0.04829 =
         0.03181    0.00166    0.00633   -0.00579
AFIX  43
H5    2    1.064557    0.193419    0.535582    11.00000   -1.20000
AFIX   0
C6    1    1.280349    0.150105    0.549620    11.00000    0.09485    0.08869 =
         0.03554    0.00712    0.02534    0.00121
AFIX  43
H6    2    1.316538    0.159014    0.471728    11.00000   -1.20000
AFIX   0
C7    1    1.378281    0.115129    0.627366    11.00000    0.07936    0.09405 =
         0.04713    0.00107    0.03189    0.02571
AFIX  43
H7    2    1.479047    0.099872    0.600560    11.00000   -1.20000
AFIX   0
C8    1    1.326702    0.103065    0.743473    11.00000    0.05647    0.07093 =
         0.03799   -0.00092    0.01403    0.01722
AFIX  43
H8    2    1.393318    0.079267    0.793494    11.00000   -1.20000
AFIX   0
C9    1    1.178338    0.125124    0.789199    11.00000    0.03405    0.03690 =
         0.02714   -0.00406    0.00468   -0.00295
C10   1    1.193987    0.155985    1.175158    11.00000    0.03818    0.06014 =
         0.03284   -0.00696    0.00251   -0.01538
AFIX  23
H10A  2    1.232117    0.178507    1.245372    11.00000   -1.20000
H10B  2    1.296579    0.146863    1.132316    11.00000   -1.20000
AFIX   0
C11   1    1.107184    0.107473    1.221711    11.00000    0.04508    0.05401 =
         0.02768    0.00103   -0.00061   -0.00886
AFIX  23
H11A  2    1.196603    0.084408    1.261829    11.00000   -1.20000
H11B  2    1.025858    0.116603    1.282778    11.00000   -1.20000
AFIX   0
C12   1    0.987690    0.033265    1.115072    11.00000    0.02969    0.04505 =
         0.03121    0.00863    0.00308   -0.00026
C13   1    0.889249    0.003889    1.017911    11.00000    0.03355    0.03178 =
         0.03735    0.00232    0.00887    0.00319
C14   1    0.871764   -0.049956    1.035252    11.00000    0.04629    0.03364 =
         0.05467    0.00270    0.00739    0.00305
AFIX  43
H14   2    0.928580   -0.065200    1.107195    11.00000   -1.20000
AFIX   0
C15   1    0.774003   -0.080431    0.949710    11.00000    0.05821    0.03615 =
         0.07086   -0.01143    0.01894    0.00302
AFIX  43
H15   2    0.764783   -0.115874    0.962841    11.00000   -1.20000
AFIX   0
C16   1    0.687817   -0.057124    0.841639    11.00000    0.05028    0.04559 =
         0.05451   -0.02232    0.01674   -0.00607
AFIX  43
H16   2    0.620911   -0.077421    0.782706    11.00000   -1.20000
AFIX   0
C17   1    0.700791   -0.004825    0.821622    11.00000    0.04604    0.04400 =
         0.03839   -0.01085    0.00712    0.00262
AFIX  43
H17   2    0.640819    0.009560    0.749715    11.00000   -1.20000
AFIX   0
C18   1    0.802202    0.027702    0.906717    11.00000    0.02893    0.04078 =
         0.03170   -0.00267    0.00982    0.00286
C19   1    0.891278    0.487479    0.534141    11.00000    0.05931    0.08583 =
         0.10638   -0.02418    0.02136   -0.00849
AFIX 137
H19A  2    0.821447    0.498443    0.599546    11.00000   -1.50000
H19B  2    0.828680    0.494904    0.453528    11.00000   -1.50000
H19C  2    1.002235    0.505641    0.542134    11.00000   -1.50000
AFIX   0
H3    2    0.874785    0.212048    0.676835    11.00000   -1.20000
H12   2    1.024949    0.015389    1.183392    11.00000   -1.20000
HKLF    4




REM  shelxt_a.res in Cc
REM wR2 = 0.1189, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0437 for 3163 Fo > 4sig(Fo) and 0.0457 for all 3251 data
REM 289 parameters refined using 2 restraints

END

WGHT      0.0686      1.6440

REM Highest difference peak  0.302,  deepest hole -0.314,  1-sigma level  0.062
Q1    1   1.0096  0.1080  0.9944  11.00000  0.05    0.30
Q2    1   0.8551  0.1051  0.9661  11.00000  0.05    0.28
Q3    1   0.6863  0.1301  1.1018  11.00000  0.05    0.28
Q4    1   0.9071  0.1571  0.8785  11.00000  0.05    0.27
Q5    1   0.9718  0.1521  1.0775  11.00000  0.05    0.27
Q6    1   0.7566  0.0926  1.0804  11.00000  0.05    0.26
Q7    1   0.6749  0.1850  0.8244  11.00000  0.05    0.26
Q8    1   1.1383  0.1345  1.2098  11.00000  0.05    0.26
Q9    1   0.9768  0.1028  1.0769  11.00000  0.05    0.25
Q10   1   0.6754  0.2024  0.9945  11.00000  0.05    0.24
Q11   1   0.9749  0.0617  1.1051  11.00000  0.05    0.24
Q12   1   0.9389  0.1704  0.9764  11.00000  0.05    0.23
Q13   1   0.9088  0.2403  0.5776  11.00000  0.05    0.23
Q14   1   1.0342  0.1702  1.0153  11.00000  0.05    0.22
Q15   1   0.8747  0.1080  0.9082  11.00000  0.05    0.22
Q16   1   0.8662  0.0998  0.8829  11.00000  0.05    0.22
Q17   1   0.5774  0.1523  0.8866  11.00000  0.05    0.21
Q18   1   1.1708  0.1309  0.8914  11.00000  0.05    0.21
Q19   1   0.8559  0.1639  0.9557  11.00000  0.05    0.21
Q20   1   0.9194  0.0814  0.9741  11.00000  0.05    0.20
;
_shelx_res_checksum              56710

_shelx_hkl_file                  
;
 -10   0   0 2696.45 475.816   2
 -10   0   1-65.1312 101.151   2
 -10   0   2 1806.12 396.319   2
 -10   2   0 1268.31 308.366   2
 -10  -2   0 1170.37 288.175   2
 -10   2   1 2236.87 431.508   2
 -10  -2   1 2011.27 415.464   2
 -10   2   2-9.92579 89.9101   2
 -10  -2   2-455.497 242.856   2
 -10  -4  -1 389.576 258.345   2
 -10  -4   0 4332.83 692.202   2
 -10   4   0 4309.31 557.011   2
 -10   4   1 754.498 275.611   2
 -10  -4   1 937.791 347.106   2
 -10   4   2 1932.35 397.858   2
 -10  -4   2 2198.12 527.744   2
 -10  -6  -1 6180.12 855.963   2
 -10   6   0 777.607 282.445   2
 -10  -6   0 164.169 100.320   2
 -10   6   1 1935.55 366.922   2
 -10  -6   1 1852.91 455.743   2
 -10   6   2-542.654 196.549   2
 -10  -8  -1 816.229 381.159   2
 -10  -8   0 1792.74 402.541   2
 -10   8   1 2.44741 30.5511   2
 -10   8   2 1421.07 323.095   2
 -10  10   1 1292.35 273.329   2
  -9   1  -2 4084.37 489.845   2
  -9  -1  -2 3506.19 497.493   2
  -9  -1  -1 4648.79 586.675   2
  -9   1  -1 4632.74 548.341   2
  -9   1   0 3358.80 494.306   2
  -9  -1   0 4131.49 571.357   2
  -9  -1   1 6313.44 744.271   2
  -9   1   1 6027.15 688.800   2
  -9   1   2 7590.87 791.205   2
  -9  -1   2 7474.26 843.495   2
  -9  -1   3 7389.19 821.197   2
  -9   1   3 8020.15 861.494   2
  -9   1   4 4055.23 591.144   2
  -9  -1   4 4125.35 657.048   2
  -9  -1   5 2539.94 508.805   2
  -9   1   5 2530.02 472.716   2
  -9  -3  -2 7469.21 775.112   2
  -9   3  -2 8311.09 688.820   2
  -9   3  -1 5512.96 569.852   2
  -9  -3  -1 6063.18 736.866   2
  -9   3   0 8184.51 732.799   2
  -9  -3   0 9715.96 938.556   2
  -9   3   1 1711.45 339.557   2
  -9  -3   1 2067.83 406.249   2
  -9   3   2 6182.07 670.709   2
  -9  -3   2 6199.93 774.847   2
  -9  -3   3 6706.41 814.860   2
  -9   3   3 5982.16 670.075   2
  -9   3   4 3103.99 506.902   2
  -9  -3   4 2821.73 557.812   2
  -9   3   5 3960.65 588.520   2
  -9  -3   5 4023.84 645.215   2
  -9  -5  -2 2954.39 534.110   2
  -9   5  -1 5522.75 564.116   2
  -9  -5  -1 6321.16 789.486   2
  -9  -5   0 1494.46 420.962   2
  -9   5   0 1008.42 249.705   2
  -9  -5   1 5197.17 745.060   2
  -9   5   1 4090.12 524.693   2
  -9  -5   2 3029.27 592.928   2
  -9   5   2 2394.92 420.087   2
  -9   5   3 4436.34 585.167   2
  -9  -5   3 4499.85 681.786   2
  -9   5   4 3428.35 518.384   2
  -9  -5   4 4086.22 674.545   2
  -9  -5   5 778.039 88.0719   2
  -9   5   5 1073.10 276.028   2
  -9  -7  -2 5665.43 770.005   2
  -9  -7  -1 2428.14 545.918   2
  -9   7  -1 2789.14 385.382   2
  -9   7   0 4638.85 532.338   2
  -9  -7   0 5906.61 822.052   2
  -9   7   1 886.397 221.576   2
  -9  -7   1 1481.63 398.874   2
  -9   7   2 6946.25 696.427   2
  -9  -7   2 8320.90 1008.23   2
  -9  -7   3 2059.36 536.047   2
  -9   7   3 2101.57 395.814   2
  -9  -7   4 3511.13 667.090   2
  -9   7   4 2756.90 464.059   2
  -9   7   5 852.027 175.717   2
  -9   9  -1 3144.90 384.746   2
  -9   9   0 2740.93 393.271   2
  -9   9   1 3032.05 436.446   2
  -9   9   2 988.651 257.844   2
  -9   9   3 5856.73 639.170   2
  -9  -9   3 7466.53 995.492   2
  -9  -9   4 364.259 322.611   2
  -9   9   4 376.487 194.665   2
  -9  11  -1 1266.78 263.608   2
  -9  11   0 2866.66 381.410   2
  -9  11   1 925.703 202.375   2
  -9  11   2 4407.61 536.586   2
  -9  11   3 3217.04 478.875   2
  -9  11   4 4593.43 579.095   2
  -9  13   0 1157.56 266.939   2
  -9  13   1 1700.31 315.435   2
  -9  13   2 2112.07 373.646   2
  -9  13   3 1792.05 374.071   2
  -9  15   0 3644.80 478.572   2
  -9  15   1 1312.94 298.179   2
  -9  15   2 991.268 189.338   2
  -9  17   0 1407.80 308.222   2
  -9  17   1 2947.74 469.921   2
  -8   0  -3-39.6100 46.0217   2
  -8   0  -2 17089.1 1030.74   2
  -8   0  -1-120.276 56.9918   2
  -8   0   0 13689.9 986.926   2
  -8   0   1-0.72035 83.8605   2
  -8   0   2 2087.41 399.946   2
  -8   0   3 436.937 310.097   2
  -8   0   4 11479.5 1008.06   2
  -8   0   5 90.0444 53.6215   2
  -8   0   6 5537.67 692.159   2
  -8   0   7-207.011 179.912   2
  -8   0   8 2016.84 402.725   2
  -8   2  -3 5505.81 498.002   2
  -8  -2  -3 5372.64 566.782   2
  -8  -2  -2 7242.85 700.285   2
  -8   2  -2 6505.83 591.177   2
  -8   2  -1 10860.4 803.305   2
  -8  -2  -1 12414.9 963.701   2
  -8  -2   0 4249.47 575.217   2
  -8   2   0 4612.44 551.033   2
  -8  -2   1 19680.9 1290.14   2
  -8   2   1 20134.7 1193.30   2
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  -7   1   2 3282.23 356.801   1
  -7   1   2 3613.93 495.193   2
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  -7   1   3 1500.24 317.038   2
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  -7   1   4 13973.0 709.091   1
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  -7   3   4 17208.3 1093.23   2
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  -7  -3   6 16013.2 1199.66   2
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  -7   3   8 13372.6 1034.81   2
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  -7   3   9 5866.68 712.558   2
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   1   9   1 92687.1 2451.73   2
   1  -9   2 142302. 3014.03   2
   1   9   2 142406. 3356.58   2
   1  -9   3 231289. 4615.53   2
   1   9   3 223938. 5000.55   2
   1  -9   4 71151.3 1730.53   2
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   1  -9   5 66311.0 1653.51   2
   1   9   5 62793.9 1953.86   2
   1   9   5 66176.3 2150.65   1
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   1 -11   6 30077.6 1350.34   1
   1 -11   6 30994.4 1048.26   2
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   1 -13   8 1358.81 210.787   2
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   1  15   4 42186.8 1743.66   2
   1  15   5 16187.2 1056.22   2
   1  15   6 37541.0 1700.31   2
   1 -15   7 25875.9 1374.01   1
   1  15   7 27831.8 1481.36   2
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   1 -15   9 2855.24 459.756   1
   1  15   9 2714.60 440.036   2
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   1 -17  -1 69575.4 2052.63   2
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   1  17   0 14783.9 984.729   2
   1 -17   1 36003.2 1288.68   2
   1  17   1 33872.2 1547.62   2
   1 -17   2 10895.2 650.295   2
   1  17   2 9815.98 845.558   2
   1 -17   3 2983.57 315.317   2
   1  17   3 2288.37 380.038   2
   1 -17   4 12296.1 706.850   2
   1  17   4 10183.1 874.868   2
   1 -17   5 18412.4 885.241   2
   1  17   5 17643.3 1159.04   2
   1 -17   6 9730.88 630.858   2
   1  17   6 9274.62 846.067   2
   1 -17   7 24275.9 1039.79   2
   1  17   7 22283.9 1407.77   2
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   1 -17   9 10976.8 951.921   1
   1  17   9 10956.0 959.485   2
   1 -17  10-243.162 122.703   1
   1  17  10 28.9809 60.5670   2
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   1 -19  -5 10142.1 746.607   1
   1 -19  -4 38040.0 1529.74   1
   1  19   0 63049.2 2417.69   2
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   1 -19   2 19860.4 946.341   2
   1  19   2 18443.3 1180.78   2
   1 -19   3 8959.93 620.165   2
   1  19   3 7833.48 792.938   2
   1 -19   4 19731.2 953.145   2
   1  19   4 16776.6 1219.03   2
   1 -19   5 672.920 188.645   2
   1  19   5 584.134 196.586   2
   1 -19   6 7076.26 549.917   2
   1  19   6 7480.49 793.454   2
   1 -19   7 2198.74 330.110   2
   1  19   7 1560.16 379.221   2
   1 -19   8 15266.5 1120.89   1
   1  19   8 14038.5 1181.75   2
   1 -19   9 1921.28 432.820   1
   1  19   9 2699.81 502.140   2
   1 -19  10 3891.43 581.318   1
   1  19  10 3583.91 589.018   2
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   1  21   4 1232.84 328.180   2
   1  21   5 5731.68 718.242   2
   1  21   6 3281.84 561.539   2
   1  21   7 13770.8 1198.81   2
   1 -21   8 4581.26 627.653   1
   1  21   8 5833.19 768.084   2
   1 -21   9 5521.65 715.933   1
   1  21   9 4957.92 679.197   2
   1  21  10 321.077 198.046   2
   1  21  11 3194.24 591.351   2
   1  23   0 37869.3 1990.58   2
   1  23   1 4544.73 647.787   2
   1  23   2 10353.1 971.266   2
   1  23   3 433.507 153.496   2
   1  23   4 3750.81 576.162   2
   1  23   5 2024.13 446.876   2
   1  23   6 19469.6 1428.55   2
   1  23   7 1781.88 508.577   2
   1 -23   8 4932.19 658.326   1
   1  23   8 4698.83 759.001   2
   1 -23   9 209.498 172.663   1
   1  23   9 381.226 152.146   2
   1  23  10 1220.13 272.176   2
   1  25   0 3208.33 586.720   2
   1  25   1 10352.3 1055.61   2
   1  25   2 4087.73 693.886   2
   1  25   3 6840.41 894.630   2
   1  25   4 4219.83 679.761   2
   1  25   5 5027.02 724.656   2
   1  25   6 801.022 336.603   2
   1  25   7 5337.89 808.960   2
   1  25   8 519.877 276.298   2
   1  25   9 4103.50 678.344   2
   1  25  10-132.711 198.893   2
   1  27   1 1609.07 412.586   2
   1  27   2 10366.6 1078.91   2
   1  27   3 1157.44 403.713   2
   1  27   4 4932.32 808.316   2
   1  27   5 2008.04 541.237   2
   1  27   6 6384.22 901.398   2
   1  27   7 935.391 317.152   2
   1  27   8 2889.63 618.159   2
   1  29   1 4882.33 800.823   2
   1  29   2 1040.18 383.235   2
   1  29   3 4310.71 689.127   2
   1  29   4 1253.95 376.765   2
   1  29   5 4499.09 823.705   2
   1  29   6 521.236 314.393   2
   1  31   2 4404.79 793.668   2
   1  31   3-5.81800 164.796   2
   2   0   0 67061.0 1632.19   1
   2   0   1-18.2083 33.8760   1
   2   0   2 32127.0 1060.60   1
   2   0   3-17.5837 38.1358   1
   2   0   4 102183. 2621.95   1
   2   0   5-54.3164 64.5120   1
   2   0   6 114405. 3079.63   1
   2   0   7 22.8256 56.7392   1
   2   0   8 85144.7 2752.58   1
   2   0   9-37.7855 147.095   1
   2   0  10 1129.03 280.347   1
   2   0  11 160.920 174.169   1
   2   0  12 4252.32 686.987   1
   2   0  13-48.0968 171.892   1
   2  -2  -3 149133. 3371.83   2
   2  -2  -1 386876. 7206.82   1
   2  -2  -1 379112. 7482.57   2
   2  -2   0 160372. 3241.32   1
   2   2   1 5521.99 387.158   1
   2  -2   1 5894.31 336.340   1
   2  -2   2 110440. 2512.29   1
   2   2   2 109435. 2660.19   1
   2  -2   3 94542.1 2341.43   1
   2   2   3 95779.2 2455.53   1
   2  -2   4 565.766 120.680   1
   2   2   4 759.627 178.393   1
   2  -2   5 56220.8 1793.14   1
   2   2   5 57435.7 1871.04   1
   2  -2   6 10444.6 706.058   1
   2   2   6 10620.6 737.965   1
   2  -2   7 123337. 3379.28   1
   2   2   7 123909. 3456.44   1
   2  -2   8 3729.67 488.499   1
   2   2   8 3539.51 491.293   1
   2  -2   9 35075.8 1676.89   1
   2   2   9 34189.7 1717.25   1
   2  -2  10 1032.50 296.245   1
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   2  -2  11 3455.67 557.944   1
   2   2  11 2683.75 495.075   1
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   2  -2  13 3632.14 651.718   1
   2   2  13 3826.02 683.923   1
   2  -4  -6 102253. 2774.54   2
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   2  -4  -4 41401.4 1347.63   2
   2  -4  -3 22401.8 878.969   2
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   2  -4   0 39997.8 985.303   1
   2  -4   0 38703.0 1066.24   2
   2  -4   1 4619.37 289.154   1
   2  -4   1 4175.33 243.762   2
   2   4   2 130459. 3146.94   1
   2  -4   2 134848. 2872.00   1
   2  -4   2 124208. 2568.86   2
   2  -4   3 5929.99 412.881   1
   2   4   3 6294.22 502.281   1
   2  -4   4 55105.7 1660.53   1
   2   4   4 55178.0 1806.10   1
   2  -4   5 9987.03 645.106   1
   2   4   5 10471.3 516.219   2
   2   4   5 9799.82 689.196   1
   2   4   6 86971.5 2135.41   2
   2  -4   6 89542.1 2573.23   1
   2   4   6 91962.9 2704.02   1
   2   4   7 2828.93 258.812   2
   2   4   7 3103.25 429.164   1
   2  -4   7 2940.58 406.890   1
   2   4   8 68642.1 1836.86   2
   2  -4   8 72833.8 2450.07   1
   2   4   8 73180.5 2539.93   1
   2  -4   9 4539.73 552.521   1
   2   4   9 4366.28 340.047   2
   2   4   9 4679.44 602.263   1
   2  -4  10 5572.93 667.453   1
   2   4  10 3987.11 596.430   1
   2   4  11 2797.73 492.076   1
   2  -4  11 3514.50 572.899   1
   2   4  12 3024.56 604.019   1
   2  -4  12 4220.03 676.435   1
   2   4  13 309.051 207.390   1
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   2  -6  -8 921.108 212.788   2
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   2  -6  -6 4701.02 441.810   2
   2  -6  -5 63784.0 1923.89   2
   2  -6  -4 28396.3 1059.98   2
   2  -6  -1 357.136 59.9745   1
   2  -6  -1 362.343 81.0377   2
   2  -6   0 30318.3 851.984   1
   2  -6   0 29304.6 877.515   2
   2  -6   1 10385.2 497.053   1
   2  -6   1 10785.8 434.902   2
   2  -6   2 75918.0 1900.81   1
   2  -6   2 73654.7 1628.31   2
   2  -6   3 310274. 6256.82   1
   2   6   3 305742. 6569.99   1
   2  -6   3 302315. 5737.62   2
   2   6   4 43617.5 1619.74   1
   2  -6   4 43680.1 1433.33   1
   2   6   4 41351.1 1331.68   2
   2  -6   4 41678.9 902.526   2
   2   6   5 57708.4 2023.98   1
   2  -6   5 56613.7 1826.77   1
   2   6   5 56504.0 1640.09   2
   2  -6   6 5075.12 489.633   1
   2   6   6 4701.37 386.245   2
   2   6   6 4911.01 557.356   1
   2   6   7 25361.4 1012.72   2
   2  -6   7 25112.5 1244.20   1
   2   6   7 26293.6 1367.18   1
   2   6   8 13018.2 703.467   2
   2  -6   8 12998.6 925.763   1
   2   6   8 13106.0 993.445   1
   2   6   9 7333.28 525.482   2
   2  -6   9 7339.10 720.079   1
   2   6   9 7345.28 787.596   1
   2  -6  10 1544.71 313.980   1
   2   6  10 1399.17 346.573   1
   2   6  10 1092.02 191.764   2
   2  -6  11 17660.5 1262.86   1
   2   6  11 11835.1 1129.35   1
   2  -6  12 3.48331 198.821   1
   2   6  12 462.880 37.8713   1
   2   6  13 1750.19 515.278   1
   2  -8  -7 10821.3 739.156   2
   2  -8  -6 110982. 2472.88   1
   2  -8  -6 119545. 3024.18   2
   2  -8  -5 4527.69 248.238   1
   2  -8  -5 4454.52 420.732   2
   2  -8  -4 22946.4 605.645   1
   2  -8  -4 27414.2 1017.61   2
   2  -8  -3 21195.9 557.096   1
   2  -8  -1 8833.69 460.971   2
   2  -8   0 15542.0 610.633   2
   2  -8   1 34794.0 977.176   2
   2  -8   2 249260. 5207.54   1
   2  -8   2 250525. 4889.70   2
   2  -8   3 23106.2 970.104   1
   2   8   3 26130.8 1054.50   2
   2  -8   3 22472.6 666.299   2
   2  -8   4 78748.5 2223.86   1
   2   8   4 78014.2 2448.49   1
   2   8   4 78579.0 2180.25   2
   2  -8   4 78744.4 1669.72   2
   2  -8   5 490.654 56.6815   2
   2  -8   5 477.818 135.429   1
   2   8   5 224.961 133.262   1
   2   8   5 513.836 132.890   2
   2   8   6 18656.1 1128.39   1
   2  -8   6 18666.6 1008.06   1
   2   8   6 18247.2 903.664   2
   2   8   7 3025.22 363.383   2
   2  -8   7 2857.46 420.195   1
   2   8   7 3470.11 505.352   1
   2   8   8 21592.7 1361.37   1
   2  -8   8 23829.6 1270.37   1
   2   8   8 21487.2 1045.34   2
   2   8   9 4153.17 446.847   2
   2  -8   9 4795.13 590.876   1
   2   8   9 4897.64 664.392   1
   2   8  10 15960.6 1248.74   1
   2   8  10 13085.8 822.952   2
   2  -8  10 16540.5 1171.29   1
   2   8  11 1887.31 433.560   1
   2  -8  11 2385.11 446.919   1
   2  -8  12 3483.26 589.241   1
   2   8  12 2741.45 541.595   1
   2   8  13 1912.45 437.625   1
   2 -10  -7 53446.1 1457.40   1
   2 -10  -6 2831.01 222.745   1
   2 -10  -6 2768.34 349.423   2
   2 -10  -5 80914.6 1839.61   1
   2 -10  -5 90981.4 2385.63   2
   2 -10  -4 3658.46 226.904   1
   2 -10  -4 3375.18 345.093   2
   2 -10  -3 60171.6 1438.38   1
   2 -10  -1 9529.38 512.530   2
   2 -10   0 5757.18 362.741   2
   2 -10   1 51351.0 1363.51   2
   2 -10   2 64847.1 1592.50   2
   2 -10   3 207273. 4657.13   1
   2  10   3 211467. 4831.42   2
   2 -10   3 209370. 4220.89   2
   2 -10   4 2519.55 314.199   1
   2  10   4 2481.97 337.220   2
   2 -10   4 3189.35 225.655   2
   2 -10   5 15395.5 898.224   1
   2  10   5 14259.9 852.398   2
   2 -10   5 17094.7 562.040   2
   2  10   6 736.410 232.878   1
   2 -10   6 853.334 211.485   1
   2 -10   6 709.396 83.3805   2
   2  10   6 1154.71 300.039   2
   2 -10   7 30555.5 1431.15   1
   2  10   7 29436.0 1552.21   1
   2  10   7 27631.1 1282.85   2
   2 -10   7 29711.5 685.225   2
   2 -10   8 2892.44 423.290   1
   2  10   8 3359.46 535.824   1
   2  10   8 2810.51 387.552   2
   2  10   9 9622.26 919.396   1
   2 -10   9 9178.80 822.113   1
   2  10   9 9021.48 726.153   2
   2  10  10 298.413 189.112   1
   2 -10  10 412.970 177.160   1
   2  10  10 444.243 202.526   2
   2 -10  11 9003.50 907.023   1
   2  10  11 6944.78 870.283   1
   2  10  12 1520.97 407.464   1
   2 -10  12 991.126 241.500   1
   2  10  13 1867.05 524.444   1
   2 -12  -8 17120.6 751.363   1
   2 -12  -7 9695.88 494.050   1
   2 -12  -6 43986.8 1210.43   1
   2 -12  -5 1782.28 255.644   2
   2 -12  -5 1647.62 172.284   1
   2 -12  -4 42032.9 1489.13   2
   2 -12  -4 49550.2 1296.26   1
   2 -12   1 41027.1 1233.85   2
   2  12   2 143840. 3594.35   2
   2 -12   2 131313. 3012.71   2
   2  12   3 16491.6 968.016   2
   2 -12   3 16975.8 686.311   2
   2 -12   4 44548.3 1620.95   1
   2  12   4 44673.1 1715.88   2
   2 -12   4 44716.2 1266.14   2
   2 -12   5 2154.67 333.742   1
   2  12   5 1795.84 305.458   2
   2 -12   5 2572.36 228.110   2
   2 -12   6 25135.6 1268.23   1
   2  12   6 23210.6 1225.32   2
   2 -12   6 26553.8 816.859   2
   2 -12   7 2609.14 409.014   1
   2  12   7 2449.14 386.414   2
   2 -12   7 2596.58 187.638   2
   2 -12   8 10861.2 881.826   1
   2  12   8 8863.39 771.817   2
   2  12   8 10672.0 962.120   1
   2 -12   8 10465.1 335.790   2
   2 -12   9 2639.20 435.590   1
   2  12   9 2722.88 417.685   2
   2  12   9 3120.32 530.270   1
   2 -12  10 11520.8 993.862   1
   2  12  10 10434.2 1045.95   1
   2  12  10 10431.7 852.072   2
   2  12  11 1252.11 344.501   1
   2 -12  11 2044.45 448.979   1
   2  12  12 4275.61 707.479   1
   2  12  13 22.7460 206.905   1
   2 -14  -8-124.182 47.3441   1
   2 -14  -7 20197.1 784.723   1
   2 -14  -6 5778.53 374.156   1
   2 -14  -5 34067.7 1084.42   1
   2 -14  -4 13181.6 634.205   1
   2 -14  -4 12839.8 759.886   2
   2 -14  -3 17214.5 838.195   2
   2 -14  -2 28368.9 1097.77   2
   2 -14  -1 21199.3 892.806   2
   2  14   2 25494.7 1305.90   2
   2  14   3 44718.8 1825.04   2
   2  14   4 14891.2 938.257   2
   2 -14   4 5076.37 382.073   2
   2 -14   5 15378.9 948.982   1
   2  14   5 13751.4 962.562   2
   2 -14   5 15839.6 690.939   2
   2 -14   6 1749.13 296.967   1
   2  14   6 1474.63 316.087   2
   2 -14   6 2356.65 234.509   2
   2 -14   7 6492.73 647.972   1
   2  14   7 5787.98 643.246   2
   2 -14   7 7091.29 395.728   2
   2 -14   8 321.183 109.231   1
   2  14   8 59.3536 176.794   2
   2 -14   9 6710.64 705.395   1
   2  14   9 5745.70 667.563   2
   2 -14  10 3229.58 529.538   1
   2  14  10 2722.74 473.511   2
   2 -14  11 2686.72 499.597   1
   2 -16  -7 1183.45 190.544   1
   2 -16  -6 8773.70 509.718   1
   2 -16  -5 2481.48 276.083   1
   2 -16  -4 41956.4 1386.10   1
   2 -16  -2 33477.2 1250.22   2
   2 -16  -1 21991.9 944.479   2
   2 -16   0 75294.5 2094.86   2
   2 -16   1 12055.0 667.222   2
   2  16   2 72599.5 2608.87   2
   2 -16   2 78693.0 2128.61   2
   2  16   3 3593.11 494.773   2
   2  16   4 32280.4 1621.58   2
   2  16   5 4500.89 551.917   2
   2 -16   5 5402.86 552.007   1
   2 -16   6 11522.7 883.069   1
   2  16   6 11269.6 947.800   2
   2 -16   7 3484.50 473.047   1
   2  16   7 3024.94 488.379   2
   2 -16   8 10037.1 882.271   1
   2  16   8 10231.1 924.349   2
   2 -16   9 4881.04 629.704   1
   2  16   9 3417.42 532.992   2
   2 -16  10 5577.12 720.742   1
   2  16  10 5517.19 684.138   2
   2 -18  -6 1271.54 236.910   1
   2 -18  -5 1466.54 248.220   1
   2 -18  -4 2569.89 331.882   1
   2 -18   0 17832.0 899.263   2
   2 -18   1 50456.6 1666.44   2
   2  18   2 9778.25 916.315   2
   2 -18   2 10125.8 649.747   2
   2  18   3 25919.1 1518.19   2
   2 -18   3 32362.9 1237.81   2
   2  18   4 16696.8 1184.29   2
   2 -18   4 17237.4 854.710   2
   2  18   5 27208.6 1590.87   2
   2 -18   5 29770.9 1155.49   2
   2 -18   6 5407.92 610.769   1
   2  18   6 4004.72 581.928   2
   2 -18   6 5324.26 422.885   2
   2 -18   7 13532.2 1013.86   1
   2  18   7 14148.6 1147.60   2
   2 -18   8 3416.32 533.724   1
   2  18   8 3859.88 593.633   2
   2 -18   9 6852.52 776.023   1
   2  18   9 6071.81 781.869   2
   2 -18  10 1682.05 411.612   1
   2  18  10 1485.15 401.096   2
   2  20   2 1938.65 424.271   2
   2  20   3 1061.87 327.706   2
   2 -20   4 731.303 166.001   2
   2  20   4 1064.18 311.948   2
   2  20   5 12360.8 1100.89   2
   2 -20   5 15733.6 864.608   2
   2  20   6 14484.6 1198.78   2
   2 -20   6 13583.5 1037.00   1
   2 -20   7 4536.79 588.761   1
   2  20   7 2988.93 548.827   2
   2 -20   8 10585.4 948.828   1
   2  20   8 10484.2 1067.16   2
   2 -20   9 5018.36 672.042   1
   2  20   9 3783.82 590.426   2
   2  20  10 1697.47 404.451   2
   2 -22  -5 4136.91 469.844   1
   2 -22  -4 2722.38 374.635   1
   2  22   2 1395.00 330.622   2
   2  22   3 3200.65 595.842   2
   2  22   4 9899.65 1026.99   2
   2  22   5 6780.83 824.142   2
   2  22   6 3262.26 570.859   2
   2 -22   7 9423.78 926.834   1
   2  22   7 10283.5 1081.27   2
   2 -22   8 2084.38 405.633   1
   2  22   8 2155.58 507.998   2
   2 -22   9 5714.20 744.610   1
   2  22   9 5094.80 768.770   2
   2  22  10 1108.19 373.941   2
   2  24   3 2435.31 508.267   2
   2  24   4 7436.88 986.660   2
   2  24   5 2080.15 553.893   2
   2  24   6 6885.00 919.147   2
   2 -24   7 2444.14 468.619   1
   2  24   7 2225.06 499.741   2
   2 -24   8 3266.25 584.268   1
   2  24   8 2841.61 583.478   2
   2  24   9-32.7564 228.648   2
   2  26   3 10555.5 1142.80   2
   2  26   4 4202.25 762.518   2
   2  26   5 6274.63 938.075   2
   2  26   6 2448.80 590.795   2
   2 -26   7 1907.87 466.287   1
   2  26   7 1980.54 563.140   2
   2  26   8 397.367 189.470   2
   2  26   9 1484.42 451.363   2
   2  28   4 2742.22 560.501   2
   2  28   5 199.095 142.224   2
   2  28   6-350.636 258.873   2
   2  28   7 138.602 96.1771   2
   3  -1   0 7660.27 457.905   1
   3   1   0 8490.82 508.810   1
   3   1   1 13303.5 704.279   1
   3  -1   1 14335.8 673.404   1
   3  -1   2 8565.30 548.274   1
   3   1   2 8531.67 574.349   1
   3  -1   3 4649.78 421.373   1
   3   1   3 4666.12 436.615   1
   3  -1   4 21717.0 1042.05   1
   3   1   4 21752.9 1068.34   1
   3  -1   5 72641.8 2307.16   1
   3   1   5 74889.6 2361.60   1
   3  -1   6 69755.0 2348.88   1
   3   1   6 71310.5 2391.95   1
   3  -1   7 51282.7 2022.90   1
   3   1   7 51943.1 2060.93   1
   3  -1   8 30481.7 1581.60   1
   3   1   8 31540.6 1621.59   1
   3  -1   9 13766.8 1104.02   1
   3   1   9 15301.0 1135.71   1
   3  -1  10 12142.5 1086.32   1
   3   1  10 11930.9 1069.02   1
   3  -1  11 267.975 180.777   1
   3   1  11 374.356 188.238   1
   3  -1  12 938.296 299.372   1
   3   1  12 333.626 92.2256   1
   3  -3  -1 37186.2 1042.68   1
   3  -3   0 49026.7 1341.96   1
   3   3   1 18583.9 882.828   1
   3  -3   1 17861.9 741.882   1
   3   3   2 2673.43 331.328   1
   3  -3   2 2454.75 268.504   1
   3  -3   3 40172.4 1377.00   1
   3   3   3 37909.1 1501.73   1
   3  -3   4 64534.6 1976.32   1
   3   3   4 62685.3 2099.61   1
   3  -3   5 61613.8 2024.96   1
   3   3   5 61529.5 2119.21   1
   3  -3   6 30582.0 1396.75   1
   3   3   6 31090.8 1484.58   1
   3  -3   7 25764.5 1319.56   1
   3   3   7 22955.2 1319.18   1
   3  -3   8 1375.54 323.855   1
   3   3   8 663.626 236.149   1
   3  -3   9 15462.2 1121.35   1
   3   3   9 14569.1 1173.82   1
   3  -3  10 9671.72 928.246   1
   3   3  10 9737.71 978.919   1
   3   3  11 4732.28 671.059   1
   3  -3  11 5049.29 719.596   1
   3   3  12 6454.95 860.764   1
   3  -3  12 5753.82 843.394   1
   3  -5  -6 11062.3 779.598   2
   3  -5  -5 43906.8 1636.73   2
   3  -5  -1 28659.3 1044.79   2
   3  -5  -1 29018.9 818.253   1
   3  -5   0 538.689 95.9794   1
   3  -5   0 620.191 128.992   2
   3  -5   1 92549.7 2205.60   1
   3  -5   1 89715.1 2178.21   2
   3   5   2 6250.99 550.277   1
   3  -5   2 6383.89 436.252   1
   3  -5   2 5283.45 347.296   2
   3   5   3 43297.7 1666.20   1
   3  -5   3 43013.4 1437.40   1
   3   5   4 1997.03 317.768   1
   3  -5   4 1879.10 281.391   1
   3  -5   5 20460.7 1035.84   1
   3   5   5 21076.9 1203.91   1
   3  -5   6 19290.0 1065.63   1
   3   5   6 18954.9 1186.22   1
   3  -5   7 6060.20 607.518   1
   3   5   7 6855.85 718.716   1
   3  -5   8 5387.44 600.782   1
   3   5   8 5644.64 696.588   1
   3  -5   9 19596.2 1277.11   1
   3   5   9 19722.8 1372.95   1
   3  -5  10 7732.64 838.264   1
   3   5  10 7660.39 889.996   1
   3  -5  11 4548.52 651.158   1
   3   5  11 5533.01 785.494   1
   3  -5  12 664.941 312.828   1
   3   5  12-177.263 198.117   1
   3  -7  -6 20770.7 1101.53   2
   3  -7  -5 27050.7 1217.64   2
   3  -7  -2 145571. 2818.85   1
   3  -7  -1 20564.3 629.868   1
   3  -7  -1 18660.7 834.981   2
   3  -7   0 79770.0 1871.42   1
   3  -7   0 77845.3 1996.92   2
   3  -7   1 103384. 2419.52   1
   3  -7   1 101102. 2384.15   2
   3  -7   2 135912. 3124.10   1
   3  -7   2 131534. 2892.03   2
   3  -7   3 60138.9 1773.61   1
   3   7   3 60104.2 2076.70   1
   3  -7   3 55531.2 1418.85   2
   3   7   4 2163.02 349.179   1
   3  -7   4 2423.46 328.145   1
   3   7   5 5997.08 634.361   1
   3  -7   5 5527.64 524.515   1
   3   7   6 8622.48 791.831   1
   3  -7   6 7931.91 664.284   1
   3   7   7 1135.46 300.148   1
   3  -7   7 1094.77 232.741   1
   3   7   8 12839.8 1077.59   1
   3  -7   8 12141.3 935.814   1
   3  -7   9 5985.24 718.691   1
   3   7   9 5142.51 726.922   1
   3   7  10 8351.97 944.174   1
   3  -7  10 9093.35 909.070   1
   3  -7  11 2770.58 511.727   1
   3   7  11 2899.76 544.502   1
   3   7  12 3987.22 717.433   1
   3  -9  -5 56968.4 1939.93   2
   3  -9  -4 12723.0 764.477   2
   3  -9  -2 23357.0 634.092   1
   3  -9  -1 48309.6 1222.63   1
   3  -9   0 12755.0 575.855   1
   3  -9   0 13209.1 635.733   2
   3  -9   1 29228.6 1010.73   1
   3  -9   1 27893.5 952.013   2
   3  -9   2 32058.8 1145.99   1
   3  -9   2 29796.5 958.867   2
   3  -9   3 8970.21 590.918   1
   3  -9   3 8605.96 418.137   2
   3  -9   4 18937.4 949.426   1
   3  -9   4 17583.4 610.814   2
   3  -9   5 7932.50 634.505   1
   3   9   5 7120.71 703.770   1
   3  -9   5 6580.56 304.590   2
   3   9   6 1404.39 344.732   1
   3  -9   6 1247.32 268.995   1
   3  -9   7 4300.45 523.501   1
   3   9   7 4384.79 583.910   1
   3  -9   8 4916.35 589.144   1
   3   9   8 4205.58 622.686   1
   3   9   9 13213.1 1184.27   1
   3  -9   9 15284.4 1106.96   1
   3   9  10 13751.2 1239.99   1
   3  -9  10 13754.3 1117.84   1
   3   9  11 10217.5 1126.70   1
   3  -9  11 10722.5 1052.40   1
   3   9  12-269.452 187.282   1
   3 -11  -4 2172.44 301.238   2
   3 -11  -3 42841.3 1499.96   2
   3 -11  -2 14467.1 742.893   2
   3 -11  -2 13831.7 511.705   1
   3 -11  -1 5922.27 363.405   1
   3 -11   0 27392.6 961.999   1
   3 -11   1 20261.0 864.106   1
   3 -11   2 85008.5 2325.89   1
   3 -11   2 86292.8 2109.55   2
   3 -11   3 32316.2 1263.74   1
   3 -11   3 30128.4 978.766   2
   3 -11   4 12954.8 793.012   1
   3 -11   4 12673.9 527.270   2
   3 -11   5 3857.05 450.855   1
   3 -11   5 3881.71 249.659   2
   3 -11   6 2631.31 404.176   1
   3 -11   6 2646.57 175.837   2
   3 -11   7 10784.8 839.279   1
   3  11   7 9718.97 926.004   1
   3  11   8 8223.14 867.280   1
   3 -11   8 8109.75 768.471   1
   3  11   9 5949.19 813.893   1
   3 -11   9 5277.04 675.580   1
   3  11  10 13634.8 1239.49   1
   3 -11  10 13906.6 1126.02   1
   3 -11  11 1062.46 323.839   1
   3  11  11 1997.47 534.213   1
   3  11  12 2645.82 499.460   1
   3 -13  -5 15654.7 416.901   1
   3 -13  -4 5267.11 252.853   1
   3 -13  -3 19844.6 975.219   2
   3 -13  -2 24800.7 1079.47   2
   3 -13  -1 8101.30 548.884   2
   3 -13   0 46897.4 1494.73   2
   3 -13   1 17754.4 848.586   1
   3 -13   2 8565.21 605.002   1
   3 -13   3 40335.9 1371.45   1
   3 -13   3 16842.5 745.217   2
   3 -13   4 18621.7 1016.36   1
   3 -13   4 18769.4 724.016   2
   3 -13   5 3530.08 440.519   1
   3 -13   5 3874.43 280.619   2
   3 -13   6 4136.35 507.313   1
   3 -13   6 4102.66 267.071   2
   3 -13   7 11895.2 903.062   1
   3 -13   7 10146.4 365.956   2
   3 -13   8 2238.50 396.669   1
   3 -13   9 5958.15 707.702   1
   3 -13  10 2356.38 490.418   1
   3 -13  11 4997.31 709.964   1
   3 -15  -6 18826.2 560.782   1
   3 -15  -5 7492.63 333.491   1
   3 -15  -4 27734.8 884.480   1
   3 -15  -2 11588.8 738.164   2
   3 -15  -1 17611.5 893.241   2
   3 -15   0 40526.1 1422.94   2
   3 -15   1 11252.1 638.319   2
   3 -15   2 22857.7 1073.41   1
   3 -15   2 22156.8 917.785   2
   3 -15   3 16740.7 943.514   1
   3 -15   4 38421.7 1587.00   1
   3 -15   5 3003.19 410.487   1
   3 -15   5 65.5188 47.0921   2
   3 -15   6 5198.19 586.818   1
   3 -15   6 4787.71 323.217   2
   3 -15   7 79.8272 97.3642   1
   3 -15   8 13428.9 1038.64   1
   3 -15   9 3551.68 552.476   1
   3 -15  10 6068.77 761.565   1
   3 -17  -6 678.222 103.667   1
   3 -17  -5 25418.5 838.630   1
   3 -17  -4 10800.2 563.806   1
   3 -17   0 2612.43 352.552   2
   3 -17   1 4479.15 407.018   2
   3 -17   2 20349.1 914.645   2
   3 -17   3 43241.1 1690.90   1
   3 -17   3 41554.6 1389.43   2
   3 -17   4 11605.1 833.875   1
   3 -17   4 12183.3 649.627   2
   3 -17   5 19573.3 1155.62   1
   3 -17   6 3105.17 475.000   1
   3 -17   7 12551.2 984.342   1
   3 -17   8 3991.81 580.136   1
   3 -17   9 6498.79 770.183   1
   3 -17  10 781.277 297.364   1
   3 -19  -5 530.040 136.537   1
   3 -19  -4 19765.2 884.258   1
   3 -19   3 4754.56 450.145   2
   3 -19   4 17815.0 1106.64   1
   3 -19   4 16389.7 815.927   2
   3 -19   5 4169.32 548.729   1
   3 -19   5 4296.38 381.693   2
   3 -19   6 14900.3 1065.75   1
   3 -19   7 2761.71 465.463   1
   3 -19   8 10258.9 939.099   1
   3 -19   9 917.518 273.822   1
   3 -21   4 3007.94 463.550   1
   3 -21   5 17701.4 1173.33   1
   3 -21   6 1569.73 361.827   1
   3 -21   7 10095.8 941.886   1
   3 -21   8-283.603 140.953   1
   3 -23   4 32061.2 1642.87   1
   3 -23   5 409.528 161.507   1
   3 -23   6 5753.80 694.773   1
   3 -23   7 1556.90 327.258   1
   3 -23   8 2299.21 452.885   1
   3 -25   5 4969.40 660.788   1
   3 -25   6 1646.36 402.226   1
   3 -25   7 2261.71 457.247   1
   3 -27   5 906.781 322.404   1
   3 -27   6 716.301 281.942   1
   3 -29   5 962.646 273.892   1
   4   0   0 105007. 2719.24   1
   4   0   1 24.7939 52.7160   1
   4   0   2 44970.2 1647.77   1
   4   0   3-89.0921 111.501   1
   4   0   4 80891.3 2556.52   1
   4   0   5 180.706 143.281   1
   4   0   6 67939.7 2485.32   1
   4   0   7-54.5800 93.4040   1
   4   0   8 6567.38 740.379   1
   4   0   9-93.7923 190.418   1
   4   0  10 8401.66 959.999   1
   4   0  11-461.245 324.108   1
   4  -2   0 1210.67 199.757   1
   4   2   1 21709.9 1053.29   1
   4  -2   1 21357.3 965.884   1
   4   2   2 4162.49 462.465   1
   4  -2   2 4783.65 440.050   1
   4  -2   3 13171.9 804.198   1
   4   2   3 11954.9 848.873   1
   4  -2   4 6874.38 604.845   1
   4   2   4 5450.85 582.795   1
   4  -2   5 92060.8 2829.81   1
   4   2   5 87840.8 2886.87   1
   4  -2   6 18610.8 1161.27   1
   4   2   6 16326.1 1107.50   1
   4   2   7 3113.32 497.729   1
   4  -2   7 3029.37 457.140   1
   4   2   8 445.251 277.278   1
   4  -2   8 555.561 244.294   1
   4   2   9 951.815 272.566   1
   4  -2   9 1667.54 362.199   1
   4   2  10 2425.64 505.038   1
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   6   4   8 8840.14 1061.01   1
   6  -4   8 8010.85 939.629   1
   6   4   9 1241.09 426.285   1
   6  -4   9 1910.41 508.357   1
   6  -6  -1 15105.3 814.103   1
   6  -6   0 7515.23 612.118   1
   6  -6   1 6242.79 588.760   1
   6  -6   2 1227.79 296.828   1
   6  -6   3 14317.7 1014.92   1
   6  -6   4 966.642 249.227   1
   6   6   5 12966.7 1186.78   1
   6  -6   5 14787.4 1105.76   1
   6  -6   6 1694.38 387.936   1
   6   6   6 1597.91 439.310   1
   6   6   7 14815.5 1341.00   1
   6  -6   7 16414.0 1302.09   1
   6  -6   8 2653.49 561.843   1
   6   6   8 2893.14 594.092   1
   6  -6   9 5508.35 813.743   1
   6   6   9 5604.47 870.774   1
   6  -8  -1 3211.94 353.206   1
   6  -8   0 9624.60 685.661   1
   6  -8   1 8609.39 682.481   1
   6  -8   2 21151.2 1174.46   1
   6  -8   3 5130.98 586.620   1
   6  -8   4 6833.40 715.913   1
   6  -8   5 2081.32 393.159   1
   6  -8   6 15183.5 1186.97   1
   6   8   7 3062.83 628.643   1
   6  -8   7 2203.24 455.511   1
   6   8   8 12294.3 1305.26   1
   6  -8   8 13603.3 1224.94   1
   6  -8   9 37.9126 126.531   1
   6 -10  -1 18082.8 876.146   1
   6 -10   0 1213.23 223.177   1
   6 -10   1 28096.7 1296.36   1
   6 -10   2 3222.50 417.428   1
   6 -10   3 9832.79 823.529   1
   6 -10   4 1560.39 354.113   1
   6 -10   5 14985.0 1121.09   1
   6 -10   6 2122.63 437.820   1
   6 -10   7 17542.5 1347.86   1
   6 -10   8 756.413 304.253   1
   6 -12  -2 15484.4 679.378   1
   6 -12  -1 2853.05 315.534   1
   6 -12   0 7704.09 592.659   1
   6 -12   1 4183.93 476.230   1
   6 -12   2 5820.78 605.269   1
   6 -12   3 243.045 108.195   1
   6 -12   4 8789.37 821.768   1
   6 -12   5 964.421 232.943   1
   6 -12   6 9247.79 933.483   1
   6 -12   7 2703.21 506.563   1
   6 -12   8 4199.34 681.852   1
   6 -14  -2 5346.67 375.586   1
   6 -14  -1 25070.2 1037.90   1
   6 -14   0 6153.95 530.533   1
   6 -14   1 21117.4 1102.51   1
   6 -14   2 967.721 217.260   1
   6 -14   3 6219.18 653.035   1
   6 -14   4 734.975 209.817   1
   6 -14   5 4661.87 602.815   1
   6 -14   6 1784.79 401.516   1
   6 -14   7 4049.80 693.446   1
   6 -14   8 875.485 320.195   1
   6 -16  -2 6181.06 409.753   1
   6 -16  -1 1046.62 201.515   1
   6 -16   0 11875.1 752.764   1
   6 -16   1 3436.22 422.242   1
   6 -16   2 21427.9 1202.47   1
   6 -16   3 3485.20 499.660   1
   6 -16   4 13282.6 1022.43   1
   6 -16   5 1513.15 335.160   1
   6 -16   6 1801.47 430.409   1
   6 -16   7 1968.38 452.386   1
   6 -18  -1 8363.93 583.741   1
   6 -18   0 6637.68 576.066   1
   6 -18   1 11926.4 828.772   1
   6 -18   2 4197.71 502.057   1
   6 -18   3 17832.6 1168.93   1
   6 -18   4 2515.33 442.910   1
   6 -18   5 7422.54 800.030   1
   6 -18   6 940.132 333.839   1
   6 -18   7 885.323 298.353   1
   6 -20   0 9649.69 715.065   1
   6 -20   1 262.453 193.444   1
   6 -20   2 10566.4 852.049   1
   6 -20   3 2095.12 380.556   1
   6 -20   4 5164.20 656.973   1
   6 -20   5 3791.26 571.870   1
   6 -20   6 1058.60 360.362   1
   6 -22   1 3072.83 454.318   1
   6 -22   2 1542.07 365.023   1
   6 -22   3 6904.92 748.538   1
   6 -22   4 2873.43 497.131   1
   6 -22   5 2681.03 482.120   1
   6 -22   6 744.866 67.4825   1
   6 -24   2 1858.08 385.899   1
   6 -24   3 985.262 278.517   1
   6 -24   4 3232.35 560.344   1
   6 -24   5 933.348 319.874   1
   6 -26   4 953.920 284.333   1
   7  -1   2 4979.25 645.492   1
   7  -1   3 9242.66 895.709   1
   7   1   3 8951.47 905.715   1
   7  -1   4 19708.0 1437.42   1
   7   1   4 21158.8 1467.54   1
   7  -1   5 4279.37 683.222   1
   7   1   5 4583.43 703.699   1
   7   1   6 1470.29 451.789   1
   7  -1   6 1020.82 369.752   1
   7   1   7 2631.22 607.961   1
   7  -1   7 2349.55 515.311   1
   7   1   8 2756.18 565.699   1
   7  -1   8 2242.98 589.603   1
   7  -3   1 483.329 172.119   1
   7  -3   2 9142.62 845.041   1
   7  -3   3 11994.4 1040.72   1
   7  -3   4 11032.7 1040.86   1
   7   3   4 9858.33 1029.76   1
   7   3   5 1870.51 460.708   1
   7  -3   5 2377.43 506.268   1
   7   3   6 2460.16 550.251   1
   7  -3   6 2079.89 487.727   1
   7  -3   7 1077.98 350.785   1
   7   3   7 1536.66 411.332   1
   7  -3   8 3600.78 688.016   1
   7   3   8 2925.61 617.976   1
   7  -5   0 11060.9 829.502   1
   7  -5   1 5165.83 603.944   1
   7  -5   2 2959.09 467.102   1
   7  -5   3 10996.9 992.089   1
   7  -5   4 3490.18 568.453   1
   7  -5   5 3924.32 633.268   1
   7   5   5 3894.48 658.528   1
   7  -5   6 4677.36 707.773   1
   7   5   6 4733.04 752.019   1
   7  -5   7 5589.87 799.591   1
   7   5   7 4737.23 757.991   1
   7  -5   8 1737.60 484.087   1
   7  -7   0 16354.8 994.126   1
   7  -7   1 926.484 263.353   1
   7  -7   2 1221.94 308.324   1
   7  -7   3 7792.10 816.918   1
   7  -7   4 3919.34 579.655   1
   7  -7   5 4619.13 673.181   1
   7  -7   6 9644.56 999.723   1
   7  -7   7 5443.15 775.344   1
   7  -9  -1 13379.7 805.974   1
   7  -9   0 911.222 214.991   1
   7  -9   1 5798.30 624.570   1
   7  -9   2 6127.42 668.028   1
   7  -9   3 5104.60 655.367   1
   7  -9   4 8319.48 884.417   1
   7  -9   5 8735.83 906.158   1
   7  -9   6 1888.70 440.251   1
   7  -9   7 5152.05 752.708   1
   7 -11  -1 10649.4 702.909   1
   7 -11   0 3472.32 436.931   1
   7 -11   1 607.991 169.465   1
   7 -11   2 1285.00 323.858   1
   7 -11   3 3899.07 547.181   1
   7 -11   4 3882.80 570.694   1
   7 -11   5 3696.12 612.908   1
   7 -11   6 9854.44 1024.81   1
   7 -11   7 1438.47 440.887   1
   7 -13  -1 10674.9 696.111   1
   7 -13   0 3771.61 463.734   1
   7 -13   1 5056.16 566.376   1
   7 -13   2 1645.48 323.280   1
   7 -13   3 606.514 247.073   1
   7 -13   4 5969.36 724.306   1
   7 -13   5 8428.39 913.859   1
   7 -13   6 1520.85 420.123   1
   7 -13   7 3953.45 691.582   1
   7 -15   0 3935.85 457.081   1
   7 -15   1 411.087 104.023   1
   7 -15   2 9011.07 812.801   1
   7 -15   3 6644.76 751.556   1
   7 -15   4 5491.50 724.285   1
   7 -15   5 467.900 308.453   1
   7 -15   6 2120.44 464.321   1
   7 -17   1 5509.09 603.881   1
   7 -17   2 1074.37 308.172   1
   7 -17   3 5390.08 674.655   1
   7 -17   4 486.191 217.361   1
   7 -17   5 3902.73 632.835   1
   7 -17   6 282.246 184.507   1
   7 -19   2 6842.77 728.650   1
   7 -19   3 550.085 249.345   1
   7 -19   4 4688.57 679.817   1
   7 -19   5-64.5513 114.163   1
   7 -19   6 420.629 468.308   1
   7 -21   3 7332.00 808.216   1
   7 -21   4 1037.24 292.814   1
   7 -21   5 1144.38 353.112   1
   8   0   4 5160.00 796.785   1
   8   0   5 147.524 200.757   1
   8   0   6 811.791 196.381   1
   8  -2   3 5904.24 773.035   1
   8  -2   4 68.0079 108.764   1
   8  -2   5 3441.34 662.112   1
   8   2   5 4589.92 780.062   1
   8  -2   6 308.666 272.131   1
   8   2   6 205.742 250.354   1
   8  -4   2 3055.12 527.772   1
   8  -4   3 1454.57 397.871   1
   8  -4   4 7589.85 917.307   1
   8  -4   5 1867.15 484.667   1
   8  -4   6 2520.46 602.100   1
   8  -6   1 5836.50 680.357   1
   8  -6   2 286.051 206.664   1
   8  -6   3 1213.43 359.846   1
   8  -6   4 2070.73 458.671   1
   8  -6   5 3697.51 712.030   1
   8  -6   6 329.084 183.547   1
   8  -8   1 2742.99 460.748   1
   8  -8   2 2676.16 464.062   1
   8  -8   3 391.865 217.747   1
   8  -8   4 3517.27 637.732   1
   8  -8   5 539.934 270.400   1
   8  -8   6 7689.26 1008.45   1
   8 -10   0 1644.79 329.410   1
   8 -10   1 3845.50 554.572   1
   8 -10   2 684.653 264.354   1
   8 -10   3 2718.54 528.090   1
   8 -10   4 855.278 235.226   1
   8 -10   5 7252.77 928.328   1
   8 -10   6 297.570 149.435   1
   8 -12   1 2786.54 471.931   1
   8 -12   2 4718.60 654.187   1
   8 -12   3 114.078 287.756   1
   8 -12   4 3286.11 574.224   1
   8 -12   5 788.716 304.570   1
   8 -12   6 3998.91 653.340   1
   8 -14   2 2005.58 401.624   1
   8 -14   3 4527.30 649.492   1
   8 -14   4 771.380 291.271   1
   8 -14   5 2264.72 515.336   1
   8 -16   3 1191.92 322.895   1
   8 -16   4 1000.94 291.675   1
   8 -16   5 1290.35 428.586   1
   9  -1   5 839.238 460.755   1
   9  -3   4 2088.18 486.843   1
   9  -3   5 571.970 228.275   1
   9  -5   3 2346.28 558.636   1
   9  -5   4-344.817 370.213   1
   9  -5   5 1891.97 506.096   1
   9  -7   2 3112.79 570.176   1
   9  -7   3 321.990 142.171   1
   9  -7   4 2141.11 563.195   1
   9  -7   5 2322.50 768.614   1
   9  -9   3 2193.16 444.713   1
   9  -9   4-149.772 134.441   1
   9  -9   5 1859.33 565.258   1
   9 -11   4 1053.15 391.795   1
   0   0   0    0.00    0.00   0

TITL Etio_DT55RTa in Cc
REM Cc (#9 in standard setting)
CELL 0.71073   7.585645  25.834652  10.674134  90.0000  95.6939  90.0000
ZERR    4.00   0.000542   0.002205   0.000658   0.0000   0.0069   0.0000
LATT -7
SYMM  x,-y, z+1/2
SFAC C H N O Cl Fe
UNIT 40.00 32.00 8.00 8.00 12.00 4.00
REM  CrysAlisPro recorded range (K): Min=298.8; max=299.1; aver:298.9
TEMP 26
TREF
HKLF 4
END

_computing_data_collection     'CrysAlisPro system (CCD 42.80a 64-bit (release 13-01-2023))'
_computing_cell_refinement     'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction      'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_cell_length_a                  7.5774(9)
_cell_length_b                  25.815(3)
_cell_length_c                  10.6723(10)
_cell_angle_alpha               90.0
_cell_angle_beta                95.622(11)
_cell_angle_gamma               90.0
_cell_volume                    2077.6(4)
_cell_formula_units_Z                      4.00
_cell_measurement_temperature   298.9(2)
_cell_measurement_reflns_used   1740
_cell_measurement_theta_min     3.6640
_cell_measurement_theta_max     27.5660
_cell_oxdiff_length_a                  7.5870(8)
_cell_oxdiff_length_b                  25.783(2)
_cell_oxdiff_length_c                  10.6728(8)
_cell_oxdiff_angle_alpha               90.000(7)
_cell_oxdiff_angle_beta                95.660(7)
_cell_oxdiff_angle_gamma               90.050(8)
_cell_oxdiff_volume                    2077.6(3)
_cell_oxdiff_measurement_reflns_used   1742
_exptl_crystal_size_max                             0.870
_exptl_crystal_size_mid                             0.598
_exptl_crystal_size_min                             0.087
_exptl_crystal_density_diffrn                       1.523
_exptl_crystal_F_000                              996.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -6  -25   -5 0.2924
   5   27    6 0.2921
  10  -11   -4 0.3137
   0  -19   13 0.0033
  -1   31    8 0.3081
  11    0   -1 0.2649
   5   28    6 0.2878
   1   19  -13 0.0659
  -6   14  -10 0.1855
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.2872 -25.2450 -5.3254 -0.6891 -0.2856  0.6660
 5.3199 27.0771  5.9074  0.7513  0.3114 -0.5819
 9.9795 -11.2808 -4.1358 -0.4173 -0.1730 -0.8921
-0.0990 -18.6190 12.8740  0.3829 -0.9237  0.0090
-0.8629 31.1365  7.7515  0.9236  0.3828 -0.0198
10.6962  0.1063 -1.4449 -0.0885 -0.0366 -0.9954
 5.0068 27.5836  6.0734  0.7688  0.3187 -0.5544
 0.9659 18.7956 -12.8791 -0.3813  0.9200 -0.0905
-5.7195 14.0128 -10.4715 -0.3228  0.7789  0.5377
_exptl_absorpt_coefficient_mu                       0.774
_exptl_absorpt_correction_T_min                     0.642
_exptl_absorpt_correction_T_max                     0.937
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
)
_oxdiff_exptl_absorpt_empirical_full_min           0.572
_oxdiff_exptl_absorpt_empirical_full_max           1.526
_oxdiff_exptl_absorpt_empirical_details
)
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
)
_diffrn_ambient_temperature 298.9(2)
_diffrn_ambient_environment air
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type AtlasS2
_diffrn_detector_area_resol_mean 5.1783
_diffrn_reflns_number 5132
_diffrn_reflns_av_R_equivalents 0.0408
_diffrn_reflns_av_sigmaI/netI 0.0394
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_theta_min 2.8140
_diffrn_reflns_theta_max 29.2702
_diffrn_measured_fraction_theta_max 0.5658
_diffrn_reflns_theta_full 26.3154
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012247000
_diffrn_orient_matrix_UB_12       0.0163428000
_diffrn_orient_matrix_UB_13       0.0533685000
_diffrn_orient_matrix_UB_21      -0.0090403000
_diffrn_orient_matrix_UB_22       0.0220032000
_diffrn_orient_matrix_UB_23      -0.0400001000
_diffrn_orient_matrix_UB_31      -0.0935034000
_diffrn_orient_matrix_UB_32      -0.0023688000
_diffrn_orient_matrix_UB_33      -0.0034454000
_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    -40.00  34.00   1.00   16.77    --  -12.87  57.00-180.00   74
  2  \w    -92.00  21.00   1.00   16.77    --  -12.87 -77.00 -90.00  113
)
_diffrn_measurement_method '\w scans'
_space_group_IT_number 9
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'C 1 c 1'
_reflns_odcompleteness_completeness		99.86
_reflns_odcompleteness_theta		26.32
_reflns_odcompleteness_iscentric		1

;
_shelx_hkl_checksum              69646

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2343433'
loop_
_audit_author_name
_audit_author_address
'Juraj Kuchar'
;Pavol Jozef Safarik University in Kosice
Slovakia
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 Fe N5 O5'
_chemical_formula_weight         444.25

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.5094(4)
_cell_length_b                   9.7005(4)
_cell_length_c                   10.5055(5)
_cell_angle_alpha                90.837(3)
_cell_angle_beta                 92.565(3)
_cell_angle_gamma                97.079(3)
_cell_volume                     960.54(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5430
_cell_measurement_theta_min      3.3880
_cell_measurement_theta_max      28.6830

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.203
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number            12484
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         28.986
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4498
_reflns_number_gt                3388
_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 system (CCD 38.46 (release 23-01-2017))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (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)+(0.0487P)²+0.2287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4498
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.4887(3) -0.0134(3) 0.2306(3) 0.0399(6) Uani 1 1 d . . . . .
H1A H 0.429746 -0.084835 0.176716 0.048 Uiso 1 1 calc R U . . .
H1B H 0.425220 0.037764 0.280478 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5891(3) -0.0808(3) 0.3190(3) 0.0395(6) Uani 1 1 d . . . . .
H2A H 0.535550 -0.131959 0.385978 0.047 Uiso 1 1 calc R U . . .
H2B H 0.638052 -0.147471 0.270580 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7541(3) 0.0057(2) 0.4852(2) 0.0298(5) Uani 1 1 d . . . . .
C4 C 0.8609(3) 0.0970(2) 0.5548(2) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.9099(3) 0.0543(3) 0.6737(2) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.871144 -0.033201 0.704372 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0117(3) 0.1346(3) 0.7470(2) 0.0403(6) Uani 1 1 d . . . . .
H6 H 1.042406 0.103915 0.827898 0.048 Uiso 1 1 calc R U . . .
C7 C 1.0698(3) 0.2621(3) 0.7011(3) 0.0395(6) Uani 1 1 d . . . . .
H7 H 1.142374 0.317717 0.750234 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0233(3) 0.3083(3) 0.5853(2) 0.0360(6) Uani 1 1 d . . . . .
H8 H 1.063645 0.395965 0.556176 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9177(2) 0.2287(2) 0.5096(2) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.8697(3) 0.2712(3) 0.0285(2) 0.0352(6) Uani 1 1 d . . . . .
H10A H 0.788204 0.232915 -0.028689 0.042 Uiso 1 1 calc R U . . .
H10B H 0.957061 0.276448 -0.020022 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8483(3) 0.4137(2) 0.0780(2) 0.0330(6) Uani 1 1 d . . . . .
H11A H 0.935098 0.457116 0.125679 0.040 Uiso 1 1 calc R U . . .
H11B H 0.827315 0.474215 0.006344 0.040 Uiso 1 1 calc R U . . .
C12 C 0.6338(3) 0.4795(2) 0.1512(2) 0.0266(5) Uani 1 1 d . . . . .
C13 C 0.5139(3) 0.4800(2) 0.2279(2) 0.0272(5) Uani 1 1 d . . . . .
C14 C 0.4238(3) 0.5829(2) 0.2043(2) 0.0344(6) Uani 1 1 d . . . . .
H14 H 0.441919 0.644080 0.135464 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3115(3) 0.5969(3) 0.2774(3) 0.0452(7) Uani 1 1 d . . . . .
H15 H 0.251529 0.666504 0.260397 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3702(3) 0.4043(3) 0.4029(3) 0.0487(8) Uani 1 1 d . . . . .
H17 H 0.349649 0.344075 0.471945 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2870(3) 0.5063(3) 0.3780(3) 0.0556(9) Uani 1 1 d . . . . .
H16 H 0.210045 0.515890 0.430634 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4850(3) 0.3869(2) 0.3289(2) 0.0330(6) Uani 1 1 d . . . . .
N1 N 0.5767(2) 0.0834(2) 0.15031(19) 0.0347(5) Uani 1 1 d . . . . .
H1C H 0.520817 0.134505 0.102642 0.042 Uiso 1 1 calc R U . . .
H1D H 0.626327 0.035143 0.096754 0.042 Uiso 1 1 calc R U . . .
N4 N 0.7290(2) 0.39590(19) 0.16214(18) 0.0271(4) Uani 1 1 d . . . . .
N3 N 0.8818(2) 0.1821(2) 0.14025(19) 0.0328(5) Uani 1 1 d . . . . .
H3C H 0.970109 0.200736 0.178228 0.039 Uiso 1 1 calc R U . . .
H3D H 0.868937 0.091188 0.114592 0.039 Uiso 1 1 calc R U . . .
N2 N 0.6933(2) 0.02922(19) 0.37739(19) 0.0296(4) Uani 1 1 d . . . . .
N5 N 0.7476(2) 0.8212(2) 0.9612(2) 0.0375(5) Uani 1 1 d . . . . .
O1 O 0.87366(19) 0.27741(17) 0.40022(16) 0.0372(4) Uani 1 1 d . . . . .
O2 O 0.5650(2) 0.28792(17) 0.35557(16) 0.0393(4) Uani 1 1 d . . . . .
O3 O 0.6346(2) 0.7955(2) 1.0171(2) 0.0594(6) Uani 1 1 d . . . . .
O4 O 0.8086(3) 0.9410(2) 0.9595(2) 0.0706(7) Uani 1 1 d . . . . .
O5 O 0.7978(3) 0.7265(2) 0.9092(3) 0.0844(9) Uani 1 1 d . . . . .
Fe1 Fe 0.72213(4) 0.21916(3) 0.27758(3) 0.02859(12) Uani 1 1 d . . . . .
H3 H 0.734(3) -0.082(3) 0.524(2) 0.034 Uiso 1 1 d . U . . .
H12 H 0.640(3) 0.547(3) 0.091(2) 0.034 Uiso 1 1 d . 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
C1 0.0325(15) 0.0413(15) 0.0443(16) 0.0042(12) 0.0001(12) -0.0015(12)
C2 0.0456(17) 0.0293(13) 0.0420(15) 0.0057(11) -0.0033(12) -0.0006(12)
C3 0.0357(14) 0.0231(11) 0.0323(13) 0.0076(10) 0.0071(10) 0.0073(10)
C4 0.0308(13) 0.0259(11) 0.0282(12) 0.0030(9) 0.0052(10) 0.0110(10)
C5 0.0492(17) 0.0293(13) 0.0301(13) 0.0054(10) 0.0012(11) 0.0115(12)
C6 0.0540(18) 0.0390(14) 0.0306(14) -0.0010(11) -0.0059(12) 0.0197(13)
C7 0.0341(15) 0.0419(15) 0.0429(16) -0.0078(12) -0.0061(12) 0.0110(12)
C8 0.0335(15) 0.0337(13) 0.0407(15) 0.0031(11) 0.0055(11) 0.0022(11)
C9 0.0281(13) 0.0279(12) 0.0279(12) 0.0044(9) 0.0069(10) 0.0093(10)
C10 0.0369(15) 0.0381(14) 0.0334(14) 0.0062(11) 0.0107(11) 0.0115(12)
C11 0.0311(14) 0.0318(13) 0.0381(14) 0.0096(10) 0.0133(11) 0.0072(11)
C12 0.0316(14) 0.0224(11) 0.0265(12) 0.0048(9) 0.0025(10) 0.0045(10)
C13 0.0301(13) 0.0239(11) 0.0279(12) 0.0008(9) 0.0035(10) 0.0037(10)
C14 0.0356(15) 0.0299(13) 0.0396(14) 0.0068(11) 0.0055(11) 0.0095(11)
C15 0.0438(17) 0.0356(14) 0.0611(19) 0.0110(13) 0.0169(14) 0.0176(13)
C17 0.059(2) 0.0374(15) 0.0556(18) 0.0149(13) 0.0315(15) 0.0185(14)
C16 0.055(2) 0.0464(17) 0.073(2) 0.0155(15) 0.0410(17) 0.0190(15)
C18 0.0420(15) 0.0237(12) 0.0351(14) 0.0034(10) 0.0124(11) 0.0078(11)
N1 0.0316(12) 0.0435(12) 0.0306(11) 0.0075(9) 0.0013(9) 0.0106(10)
N4 0.0293(11) 0.0248(10) 0.0283(10) 0.0034(8) 0.0069(8) 0.0056(8)
N3 0.0312(12) 0.0289(10) 0.0408(12) 0.0064(9) 0.0049(9) 0.0113(9)
N2 0.0311(12) 0.0239(10) 0.0342(11) 0.0034(8) 0.0014(9) 0.0040(8)
N5 0.0398(14) 0.0364(12) 0.0367(12) 0.0030(10) -0.0075(10) 0.0093(10)
O1 0.0435(11) 0.0343(9) 0.0319(9) 0.0128(7) -0.0016(8) -0.0023(8)
O2 0.0509(12) 0.0330(9) 0.0394(10) 0.0133(8) 0.0199(8) 0.0180(9)
O3 0.0547(14) 0.0707(15) 0.0598(14) 0.0298(11) 0.0227(11) 0.0250(12)
O4 0.118(2) 0.0344(11) 0.0532(14) 0.0075(10) -0.0010(13) -0.0145(12)
O5 0.0563(16) 0.0565(15) 0.142(3) -0.0309(15) 0.0271(16) 0.0112(12)
Fe1 0.0340(2) 0.02598(19) 0.0275(2) 0.00751(13) 0.00455(14) 0.00850(14)

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.478(3) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.471(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.285(3) . ?
C3 C4 1.430(3) . ?
C3 H3 0.95(2) . ?
C4 C5 1.400(3) . ?
C4 C9 1.421(3) . ?
C5 C6 1.366(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(3) . ?
C8 H8 0.9500 . ?
C9 O1 1.319(3) . ?
C10 N3 1.477(3) . ?
C10 C11 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N4 1.465(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.290(3) . ?
C12 C13 1.426(3) . ?
C12 H12 0.92(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.362(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C17 C16 1.362(4) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 O2 1.322(3) . ?
N1 Fe1 2.184(2) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N4 Fe1 2.1107(18) . ?
N3 Fe1 2.198(2) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N2 Fe1 2.1277(18) . ?
N5 O5 1.220(3) . ?
N5 O4 1.233(3) . ?
N5 O3 1.248(3) . ?
O1 Fe1 1.9151(17) . ?
O2 Fe1 1.9204(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.2(2) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 108.2(2) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 126.6(2) . . ?
N2 C3 H3 120.2(15) . . ?
C4 C3 H3 113.0(15) . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C3 117.9(2) . . ?
C9 C4 C3 123.1(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 118.9(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
O1 C9 C8 119.7(2) . . ?
O1 C9 C4 122.3(2) . . ?
C8 C9 C4 118.0(2) . . ?
N3 C10 C11 107.14(19) . . ?
N3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N4 C11 C10 107.35(19) . . ?
N4 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N4 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N4 C12 C13 125.8(2) . . ?
N4 C12 H12 120.5(16) . . ?
C13 C12 H12 113.7(16) . . ?
C14 C13 C18 119.1(2) . . ?
C14 C13 C12 117.5(2) . . ?
C18 C13 C12 123.3(2) . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.2(2) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O2 C18 C17 120.1(2) . . ?
O2 C18 C13 122.0(2) . . ?
C17 C18 C13 117.9(2) . . ?
C1 N1 Fe1 107.48(15) . . ?
C1 N1 H1C 110.2 . . ?
Fe1 N1 H1C 110.2 . . ?
C1 N1 H1D 110.2 . . ?
Fe1 N1 H1D 110.2 . . ?
H1C N1 H1D 108.5 . . ?
C12 N4 C11 118.42(19) . . ?
C12 N4 Fe1 126.62(16) . . ?
C11 N4 Fe1 114.65(14) . . ?
C10 N3 Fe1 110.30(14) . . ?
C10 N3 H3C 109.6 . . ?
Fe1 N3 H3C 109.6 . . ?
C10 N3 H3D 109.6 . . ?
Fe1 N3 H3D 109.6 . . ?
H3C N3 H3D 108.1 . . ?
C3 N2 C2 118.2(2) . . ?
C3 N2 Fe1 125.68(17) . . ?
C2 N2 Fe1 116.02(15) . . ?
O5 N5 O4 120.3(3) . . ?
O5 N5 O3 119.3(2) . . ?
O4 N5 O3 120.4(2) . . ?
C9 O1 Fe1 134.55(15) . . ?
C18 O2 Fe1 134.75(15) . . ?
O1 Fe1 O2 101.31(8) . . ?
O1 Fe1 N4 100.79(7) . . ?
O2 Fe1 N4 86.16(7) . . ?
O1 Fe1 N2 86.68(7) . . ?
O2 Fe1 N2 92.60(7) . . ?
N4 Fe1 N2 172.52(8) . . ?
O1 Fe1 N1 159.90(7) . . ?
O2 Fe1 N1 90.64(8) . . ?
N4 Fe1 N1 96.04(7) . . ?
N2 Fe1 N1 76.59(7) . . ?
O1 Fe1 N3 88.53(8) . . ?
O2 Fe1 N3 162.03(7) . . ?
N4 Fe1 N3 77.18(7) . . ?
N2 Fe1 N3 103.04(7) . . ?
N1 Fe1 N3 84.55(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10B O5 0.99 2.56 3.197(4) 121.9 2_766 yes
C12 H12 O3 0.92(3) 2.55(2) 3.391(3) 153(2) 1_554 yes
N1 H1C N5 0.91 2.70 3.487(3) 145.6 2_666 yes
N1 H1C O3 0.91 2.08 2.973(3) 166.1 2_666 yes
N1 H1D O3 0.91 2.47 3.224(3) 140.3 1_544 yes
N1 H1D O4 0.91 2.55 3.443(3) 167.7 1_544 yes
N3 H3C O5 0.91 2.46 3.135(3) 131.7 2_766 yes

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066

_shelx_res_file                  
;
TITL shelxt_a.res in P-1
    shelx.res
    created by SHELXL-2019/3 at 17:08:08 on 23-Sep-2024
CELL  0.71073   9.5094   9.7005  10.5055   90.837   92.565   97.079
ZERR     2.00   0.0004   0.0004   0.0005    0.003    0.003    0.003
LATT   1
SFAC  C    H    N    O    FE
UNIT  36 44 10 10 2
MERG   2
EQIV $1 -x+2, -y+1, -z+1
HTAB C10 O5_$1
EQIV $2 x, y, z-1
HTAB C12 O3_$2
EQIV $3 -x+1, -y+1, -z+1
HTAB N1 N5_$3
HTAB N1 O3_$3
EQIV $4 x, y-1, z-1
HTAB N1 O3_$4
HTAB N1 O4_$4
HTAB N3 O5_$1
FMAP   2
PLAN   20
ACTA    52.00
BOND $H
LIST   4
L.S.  10
TEMP  -100.00
WGHT    0.048700    0.228700
FVAR       4.49904
C1    1    0.488745   -0.013351    0.230584    11.00000    0.03254    0.04133 =
         0.04432    0.00421    0.00015   -0.00155
AFIX  23
H1A   2    0.429746   -0.084835    0.176716    11.00000   -1.20000
H1B   2    0.425220    0.037764    0.280478    11.00000   -1.20000
AFIX   0
C2    1    0.589089   -0.080793    0.319036    11.00000    0.04560    0.02934 =
         0.04198    0.00569   -0.00335   -0.00064
AFIX  23
H2A   2    0.535550   -0.131959    0.385978    11.00000   -1.20000
H2B   2    0.638052   -0.147471    0.270580    11.00000   -1.20000
AFIX   0
C3    1    0.754105    0.005679    0.485190    11.00000    0.03567    0.02313 =
         0.03228    0.00758    0.00711    0.00730
C4    1    0.860854    0.097032    0.554801    11.00000    0.03080    0.02587 =
         0.02822    0.00297    0.00521    0.01104
C5    1    0.909905    0.054346    0.673686    11.00000    0.04917    0.02933 =
         0.03008    0.00539    0.00116    0.01151
AFIX  43
H5    2    0.871144   -0.033201    0.704372    11.00000   -1.20000
AFIX   0
C6    1    1.011732    0.134560    0.746988    11.00000    0.05400    0.03901 =
         0.03063   -0.00097   -0.00586    0.01968
AFIX  43
H6    2    1.042406    0.103915    0.827898    11.00000   -1.20000
AFIX   0
C7    1    1.069817    0.262055    0.701069    11.00000    0.03413    0.04194 =
         0.04294   -0.00777   -0.00608    0.01097
AFIX  43
H7    2    1.142374    0.317717    0.750234    11.00000   -1.20000
AFIX   0
C8    1    1.023255    0.308255    0.585283    11.00000    0.03347    0.03369 =
         0.04074    0.00313    0.00550    0.00215
AFIX  43
H8    2    1.063645    0.395965    0.556176    11.00000   -1.20000
AFIX   0
C9    1    0.917670    0.228699    0.509581    11.00000    0.02806    0.02790 =
         0.02794    0.00439    0.00686    0.00930
C10   1    0.869713    0.271227    0.028454    11.00000    0.03688    0.03812 =
         0.03339    0.00620    0.01069    0.01148
AFIX  23
H10A  2    0.788204    0.232915   -0.028689    11.00000   -1.20000
H10B  2    0.957061    0.276448   -0.020022    11.00000   -1.20000
AFIX   0
C11   1    0.848334    0.413685    0.078021    11.00000    0.03113    0.03182 =
         0.03810    0.00958    0.01332    0.00716
AFIX  23
H11A  2    0.935098    0.457116    0.125679    11.00000   -1.20000
H11B  2    0.827315    0.474215    0.006344    11.00000   -1.20000
AFIX   0
C12   1    0.633835    0.479523    0.151241    11.00000    0.03156    0.02240 =
         0.02646    0.00476    0.00248    0.00445
C13   1    0.513913    0.480048    0.227890    11.00000    0.03010    0.02388 =
         0.02791    0.00078    0.00348    0.00369
C14   1    0.423798    0.582917    0.204257    11.00000    0.03562    0.02991 =
         0.03961    0.00677    0.00551    0.00947
AFIX  43
H14   2    0.441919    0.644080    0.135464    11.00000   -1.20000
AFIX   0
C15   1    0.311492    0.596892    0.277441    11.00000    0.04376    0.03560 =
         0.06106    0.01104    0.01686    0.01758
AFIX  43
H15   2    0.251529    0.666504    0.260397    11.00000   -1.20000
AFIX   0
C17   1    0.370213    0.404323    0.402922    11.00000    0.05932    0.03740 =
         0.05564    0.01489    0.03147    0.01851
AFIX  43
H17   2    0.349649    0.344075    0.471945    11.00000   -1.20000
AFIX   0
C16   1    0.287028    0.506279    0.377952    11.00000    0.05466    0.04636 =
         0.07270    0.01549    0.04100    0.01901
AFIX  43
H16   2    0.210045    0.515890    0.430634    11.00000   -1.20000
AFIX   0
C18   1    0.484995    0.386887    0.328922    11.00000    0.04199    0.02373 =
         0.03511    0.00336    0.01236    0.00785
N1    3    0.576737    0.083362    0.150307    11.00000    0.03159    0.04348 =
         0.03063    0.00746    0.00126    0.01065
AFIX  23
H1C   2    0.520817    0.134505    0.102642    11.00000   -1.20000
H1D   2    0.626327    0.035143    0.096754    11.00000   -1.20000
AFIX   0
N4    3    0.728954    0.395905    0.162141    11.00000    0.02933    0.02480 =
         0.02833    0.00344    0.00694    0.00558
N3    3    0.881769    0.182055    0.140248    11.00000    0.03119    0.02892 =
         0.04076    0.00637    0.00487    0.01133
AFIX  23
H3C   2    0.970109    0.200736    0.178228    11.00000   -1.20000
H3D   2    0.868937    0.091188    0.114592    11.00000   -1.20000
AFIX   0
N2    3    0.693338    0.029215    0.377391    11.00000    0.03107    0.02388 =
         0.03422    0.00340    0.00145    0.00400
N5    3    0.747627    0.821226    0.961246    11.00000    0.03976    0.03635 =
         0.03667    0.00299   -0.00752    0.00932
O1    4    0.873665    0.277410    0.400220    11.00000    0.04354    0.03434 =
         0.03194    0.01279   -0.00159   -0.00227
O2    4    0.565003    0.287920    0.355573    11.00000    0.05086    0.03298 =
         0.03936    0.01335    0.01986    0.01803
O3    4    0.634597    0.795477    1.017103    11.00000    0.05469    0.07067 =
         0.05981    0.02977    0.02272    0.02497
O4    4    0.808588    0.940976    0.959476    11.00000    0.11805    0.03442 =
         0.05319    0.00753   -0.00097   -0.01446
O5    4    0.797846    0.726520    0.909216    11.00000    0.05627    0.05652 =
         0.14238   -0.03085    0.02714    0.01116
FE1   5    0.722131    0.219156    0.277582    11.00000    0.03397    0.02598 =
         0.02750    0.00751    0.00455    0.00850
H3    2    0.734480   -0.082045    0.523612    11.00000   -1.20000
H12   2    0.639930    0.546894    0.090629    11.00000   -1.20000
HKLF    4




REM  shelxt_a.res in P-1
REM wR2 = 0.1088, GooF = S = 1.061, Restrained GooF = 1.061 for all data
REM R1 = 0.0448 for 3388 Fo > 4sig(Fo) and 0.0694 for all 4498 data
REM 268 parameters refined using 0 restraints

END

WGHT      0.0428      0.4007

REM Highest difference peak  0.464,  deepest hole -0.302,  1-sigma level  0.066
Q1    1   0.7684  0.7974  0.8510  11.00000  0.05    0.46
Q2    1   0.6295 -0.0622  0.6001  11.00000  0.05    0.37
Q3    1   0.5753  0.4592  0.1932  11.00000  0.05    0.35
Q4    1   0.3243  0.5624  0.3371  11.00000  0.05    0.32
Q5    1   0.8177  0.7500  0.9764  11.00000  0.05    0.31
Q6    1   0.5010  0.5433  0.2336  11.00000  0.05    0.30
Q7    1   0.6813  0.3166  0.1776  11.00000  0.05    0.29
Q8    1   0.7950  0.9103  0.8967  11.00000  0.05    0.29
Q9    1   1.0083  0.2042  0.7270  11.00000  0.05    0.29
Q10   1   0.5364 -0.0248  0.2998  11.00000  0.05    0.28
Q11   1   0.8871  0.1665  0.5309  11.00000  0.05    0.28
Q12   1   0.8391  0.2275  0.3345  11.00000  0.05    0.27
Q13   1   0.8174  0.5009 -0.0575  11.00000  0.05    0.27
Q14   1   0.6562  0.2822  0.3388  11.00000  0.05    0.26
Q15   1   0.6734  0.4296  0.1588  11.00000  0.05    0.25
Q16   1   0.8668  0.4824  0.0540  11.00000  0.05    0.25
Q17   1   0.5377  0.3312  0.3541  11.00000  0.05    0.25
Q18   1   0.6156  0.7560  0.9518  11.00000  0.05    0.24
Q19   1   0.8638  0.0986  0.6227  11.00000  0.05    0.24
Q20   1   0.2963  0.6566  0.2997  11.00000  0.05    0.24
;
_shelx_res_checksum              72934

_shelx_hkl_file                  
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   3  -7 -10 2033.32 409.156   4
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   3  -7  -9 1202.84 325.725   4
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   3  -7  -8 142.457 227.332   4
  -3   7   7 191.666 183.266   1
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   3  -7  -7 7.14680 214.295   4
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   3  -7  -6 1014.45 290.824   4
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   3  -7  -5 220.311 183.192   4
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   3  -7  -4 16909.4 816.704   4
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   3   9   2 69.6645 166.400   1
   3   9   2 19.8712 202.420   2
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   4  -5  -1 44258.1 1073.24   4
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   4  -5   1 28535.9 813.837   4
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   4  -5   4 4253.24 163.680   1
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   4  -5   7 377.771 204.117   3
   4  -5   7 428.446 122.282   1
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   4  -5   8 35.2820 208.982   3
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   4  -5  11 650.102 343.102   3
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   4  -4 -12 748.125 284.631   4
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   4  -4 -11 3057.85 411.027   5
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   4  -4 -10 145.286 167.282   5
   4  -4 -10 161.803 197.346   4
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   4  -4  -9 1170.21 242.982   5
   4  -4  -9 651.874 215.218   4
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   4   7   1 645.235 230.121   2
   4   7   2 4128.20 461.185   2
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   4   7   2 4428.44 474.530   1
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   4   7   3 499.226 215.748   1
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   4   7   4 7657.98 629.138   2
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   4   7   5 1189.78 297.770   2
   4   7   6 117.464 171.837   2
   4   7   6 53.0276 188.248   1
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   4   7   7 285.557 189.305   2
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   6  -3   2 29.8325 75.1620   6
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   7  -9   5 4471.52 637.856   3
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   7  -8   3 4431.42 480.094   4
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   7  -8   6 2288.01 450.449   3
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   7  -8   7-151.606 355.300   3
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   7  -7  -7 680.958 323.106   4
   7  -7  -6 645.773 268.955   4
   7  -7  -5 1399.46 352.989   4
   7  -7  -4 3011.30 441.920   4
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   7  -7  -2 8380.98 664.219   4
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   7  -7   1 433.392 224.968   4
   7  -7   2 1324.49 289.358   4
   7  -7   3 1138.96 260.176   4
   7  -7   4 861.835 260.726   4
   7  -7   4 620.162 263.173   3
   7  -7   5 1412.01 326.267   4
   7  -7   5 1866.51 383.844   3
   7  -7   6 107.420 243.845   3
   7  -7   7 2019.99 436.422   3
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   7  -7   8 411.747 367.943   3
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   7  -6  -9-663.454 240.465   4
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   7  -6  -8 1760.25 414.268   4
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   7  -6  -7-172.121 201.350   4
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   7  -6  -6 5180.69 557.241   4
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   7  -6  -5 9515.51 725.052   4
   7  -6  -4 3701.35 464.671   4
   7  -6  -3 7069.66 597.679   4
   7  -6  -2-301.354 256.870   4
   7  -6  -1 21054.3 965.365   4
   7  -6   0 2492.31 371.383   4
   7  -6   1 6307.45 547.775   4
   7  -6   2 161.150 192.854   4
   7  -6   3 2478.50 362.751   4
   7  -6   4 688.422 259.601   4
   7  -6   4 665.350 277.580   3
   7  -6   5 304.717 214.730   4
   7  -6   5 1471.13 372.954   3
   7  -6   6-63.4849 202.277   4
   7  -6   6 547.990 226.615   3
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   7  -6   7 1248.68 384.832   3
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   7  -6   8 3909.74 560.784   3
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   7  -6   9 310.356 292.832   3
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   7  -6  10 1065.11 361.305   3
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   7  -5 -10 917.354 352.129   4
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   7  -5  -9 3207.95 478.871   4
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   7  -5  -8 1758.18 383.477   4
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   7  -5  -7 2208.44 391.009   4
  -7   5   6 2150.10 310.207   1
   7  -5  -6 2143.79 391.335   4
  -7   5   5 11427.7 598.436   1
   7  -5  -5 12178.7 758.357   4
  -7   5   4 100.808 108.596   1
   7  -5  -4 270.585 212.908   4
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   7  -5  -3 435.470 201.302   4
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   7   2  -8 28.0213 204.136   2
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   7   2   4 3154.70 483.693   4
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   7   2   4 1976.55 397.511   1
   7   2   5 1279.48 332.143   4
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   7   2   5 950.501 240.385   1
   7   2   6 3220.23 497.812   4
   7   2   6 3200.97 415.825   1
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   7   2   7 3471.43 547.369   4
   7   2   7 3829.86 437.530   1
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   7   2   8 862.371 262.735   1
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   7   2   9 582.594 279.318   1
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   7   2  10-77.2753 214.287   1
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   7   3 -10 913.249 310.202   5
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   7   3  -9-75.6461 188.704   5
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   7   4   6 1218.16 309.979   1
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   7   4   9 1610.78 415.009   1
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   7   5  -8 664.545 270.528   5
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   7   5  -5 300.530 203.038   4
   7   5  -5 125.947 208.930   2
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   7   5   0-215.841 261.482   2
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   7   5   1 1703.49 336.378   4
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   7   5   1 2331.64 374.155   1
   7   5   1 2000.74 366.678   2
   7   5   2 1425.78 367.153   4
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   7   5   2 772.740 267.655   1
   7   5   2 1224.91 304.084   2
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   7   5   3 1798.93 355.059   1
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   7   5   4-228.693 189.482   1
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   7   5   5 1725.20 356.638   1
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   7   5   6 360.541 214.389   1
   7   5   6 434.233 237.778   2
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   7   5   7 557.231 285.647   1
   7   5   7 525.730 254.501   2
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   7   5   8 146.066 203.000   1
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   7   6  -8 284.483 303.418   5
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   7   6  -7 1228.87 338.681   5
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   7   6  -6 3550.25 481.136   5
   7   6  -5 3089.82 469.895   2
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   7   6  -5 3846.25 504.911   5
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   7   6  -4 2558.79 443.296   2
   7   6  -3 120.302 181.776   4
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   7   6  -2 5460.65 581.180   2
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   7   6  -2 5955.69 610.881   1
   7   6  -1 533.860 252.122   4
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   7   6  -1 565.913 277.955   2
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   7   6   0 3413.75 478.065   1
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   7   6   1 2869.16 435.776   1
   7   6   1 2959.64 468.110   2
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   7   6   2 1282.72 329.163   1
   7   6   2 1473.00 353.695   2
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   7   6   3 2027.70 407.339   1
   7   6   3 2489.04 422.189   2
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   7   6   4 83.3922 227.304   1
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   7   6   5-36.8437 198.686   1
   7   6   5 62.3325 186.200   2
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   7   6   6 625.212 298.793   1
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   7   6   7-86.3832 242.305   2
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   7   7  -2 910.170 289.955   1
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   7   7  -1 304.506 230.928   2
   7   7  -1 49.4958 228.216   1
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   7   7   1 885.198 280.527   1
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   7   7   2 2935.89 448.769   1
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   7   7   4-26.3415 230.951   1
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   7   7   6 58.2886 225.498   2
   7   8  -7 525.293 320.889   2
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   7   8  -1 248.408 208.856   1
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   7   8   0 4.90274 213.508   2
   7   8   0-153.119 242.101   1
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   7   8   1-272.427 290.725   1
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   7   8   2 183.574 262.303   1
   7   8   2 400.381 290.621   2
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   7   8   3 1155.08 362.817   1
   7   8   3 1284.40 365.316   2
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   7   8   4 671.177 320.150   2
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   8 -11   0 628.181 353.165   4
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   8 -10  -1-128.956 257.338   4
   8 -10   0 174.421 248.122   4
   8 -10   1-226.583 278.255   4
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   8  -9  -4 78.8486 247.084   4
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   8  -9   2 1374.22 371.232   4
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   8  -9   3 2692.49 441.811   4
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   8  -9   4 3434.06 584.059   3
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   8  -8  -6 184.775 273.678   4
   8  -8  -5 1073.85 295.029   4
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   8  -8  -1 460.210 266.174   4
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   8  -8   1 1056.20 312.696   4
   8  -8   2 761.421 305.128   4
   8  -8   3 590.541 294.917   4
   8  -8   4 958.622 275.995   4
   8  -8   4 928.142 287.106   3
   8  -8   5-40.4110 285.073   3
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   8  -8   6 302.183 287.862   3
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   8  -7  -7 4.69091 237.330   4
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   8  -7  -4 2381.42 425.443   4
   8  -7  -3 9897.00 756.072   4
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   8  -7   1 5636.05 560.283   4
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   8  -7   3 2261.98 400.180   4
   8  -7   4 2660.48 423.586   4
   8  -7   4 2381.46 459.327   3
   8  -7   5 94.3741 225.657   4
   8  -7   5 355.089 279.364   3
   8  -7   6 365.205 272.469   3
   8  -7   7 795.427 396.352   3
   8  -7   8 1243.29 450.320   3
   8  -6  -8 1134.24 347.434   4
   8  -6  -7 3620.54 521.836   4
   8  -6  -6 2012.10 419.371   4
   8  -6  -5 431.686 266.066   4
   8  -6  -4 16.0559 245.533   4
   8  -6  -3 2616.03 404.544   4
   8  -6  -2 3787.66 472.389   4
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   8  -6   0 652.924 282.455   4
   8  -6   1 182.438 239.873   4
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   8  -6   3 3695.13 443.899   4
   8  -6   4 1004.48 299.376   3
   8  -6   4 732.783 303.449   4
   8  -6   5 228.634 247.010   3
   8  -6   5 159.076 226.859   4
   8  -6   6 2226.31 418.016   3
   8  -6   6 2314.26 406.217   4
   8  -6   7 2138.66 428.457   3
   8  -6   8 1139.61 396.977   3
   8  -6   9 845.118 406.979   3
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   8  -5  -9 722.967 342.544   4
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   8  -5  -8 1277.69 358.038   4
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   8  -5  -7 751.138 282.075   4
  -8   5   6 10112.3 632.499   1
   8  -5  -6 10159.2 768.552   4
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   8  -5  -5 2391.99 413.331   4
   8  -5  -4 3409.23 465.372   4
   8  -5  -3 4585.88 531.025   4
   8  -5  -2 5782.01 563.436   4
   8  -5  -1 5154.03 530.152   4
   8  -5   0-48.8562 236.342   4
   8  -5   1 7709.71 632.255   4
   8  -5   2-193.381 235.624   4
   8  -5   3 4619.63 513.317   4
   8  -5   4-326.336 293.382   4
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   8  -5   5 1714.30 366.880   3
   8  -5   5 1829.52 410.739   4
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   8  -5   6 95.6557 223.445   3
   8  -5   6 341.986 237.109   4
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   8  -5   7 2067.90 395.476   3
   8  -5   7 2692.06 414.485   4
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   8  -5   8 20.2734 242.356   3
  -8   5  -8 340.073 198.372   5
  -8   5  -9-204.915 242.880   5
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  -8   4  10 762.845 295.374   1
   8  -4 -10 1260.81 378.886   4
  -8   4   9 419.090 252.265   1
   8  -4  -9 175.761 235.721   4
  -8   4   8 335.538 221.685   1
   8  -4  -8 275.553 242.819   4
  -8   4   7 1689.28 293.891   1
  -8   4   7 2746.96 434.149   6
   8  -4  -7 2039.83 400.681   4
  -8   4   6-25.5521 206.002   6
   8  -4  -6-139.387 227.035   4
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   8  -4  -5 6081.38 581.820   4
   8  -4  -4 2117.36 356.346   4
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   8  -4  -3 6733.47 596.828   4
   8  -4  -2 1045.20 288.958   4
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   8  -4  -1 2850.71 395.058   4
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   8  -4   0 5499.87 523.631   4
  -8   4   0 5071.17 351.657   6
   8  -4   1 603.316 244.244   4
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   8  -4   2 10331.0 711.512   4
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   8  -4   5 641.898 288.184   4
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   8  -3  -6 7630.50 665.525   4
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   8  -3  -4 9213.85 674.997   4
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   8  -2   3-2.72791 240.932   4
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   8  -2   3 66.7590 104.463   1
   8  -2   4-85.0856 247.008   4
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   8  -2   4 133.485 126.636   1
   8  -2   5 7215.91 547.223   3
   8  -2   5 8486.29 705.444   4
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   8  -2   5 7593.58 498.847   1
   8  -2   6 5121.40 469.525   3
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   8  -2   7 1198.56 332.584   4
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   8  -2   8 2786.30 460.879   4
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   8  -2   9 256.890 251.312   4
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   8  -1 -11 2567.80 411.647   5
   8  -1 -10-101.346 241.476   4
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   8  -1 -10-44.8768 190.662   5
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   8  -1  -9 2023.85 358.840   5
   8  -1  -8 2063.87 354.791   4
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   8  -1  -8 1669.69 295.890   5
   8  -1  -7 2266.06 383.217   4
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   8  -1  -7 2501.29 349.615   5
   8  -1  -6 532.634 241.514   4
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   8  -1  -6 848.205 243.603   5
   8  -1  -5 427.226 228.561   4
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   8  -1  -5 688.946 200.034   5
   8  -1  -4 526.366 238.574   4
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   8  -1  -3 86.2715 211.933   4
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   8  -1  -2 9379.60 663.313   4
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   8  -1  -1 11402.0 733.022   4
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   8  -1   0 8771.33 678.157   4
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   8  -1   1 3178.02 327.949   1
   8  -1   2 3811.64 516.345   4
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   8  -1   2 3521.31 346.558   1
   8  -1   3 7546.23 694.439   4
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   8  -1   3 7028.91 488.762   1
   8  -1   4 1255.58 328.125   4
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   8  -1   4 1147.78 233.052   1
   8  -1   5 426.735 166.997   3
   8  -1   5 178.519 243.163   4
   8  -1   5 828.151 214.267   1
  -8   1  -5 943.537 252.162   5
   8  -1   6-30.5404 152.537   1
   8  -1   6 174.699 226.455   4
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   8  -1   7 2462.38 359.077   1
   8  -1   7 2359.11 445.633   4
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   8  -1   8 506.716 274.213   4
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   8  -1   9 2264.69 450.982   4
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   8   0 -11 592.875 281.727   5
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   8   0 -10 965.938 277.585   5
   8   0  -9 308.316 230.248   4
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   8   0  -9 403.193 217.717   5
   8   0  -8 1584.54 338.823   4
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   8   0  -8 1174.35 284.857   5
   8   0  -7 1917.78 347.222   4
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   8   0  -7 2855.11 370.052   5
   8   0  -6 1624.38 329.802   4
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   8   0  -6 1681.77 299.488   5
   8   0  -5-11.7377 188.367   4
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   8   0  -5 146.949 157.169   5
   8   0  -4 1781.48 304.899   4
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   8   0  -3 1170.58 295.892   4
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   8   0  -2 2073.70 366.812   4
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   8   0  -1 8880.21 668.007   4
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   8   0   0 4405.39 508.747   4
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   8   0   0 4148.88 389.673   1
   8   0   1 15835.3 912.154   4
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   8   0   1 15102.9 728.497   1
   8   0   2 395.672 281.740   4
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   8   0   2 203.644 166.873   1
   8   0   3 3382.76 471.969   4
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   8   0   3 2908.27 339.755   1
   8   0   4 8102.72 696.311   4
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   8   0   4 7414.90 537.457   1
   8   0   5 2141.97 417.806   4
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   8   0   5 2140.53 317.246   1
   8   0   6 4624.06 587.055   4
   8   0   6 3858.30 433.478   1
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   8   0   7 285.834 194.415   1
   8   0   7 90.8896 271.175   4
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   8   0   8 2421.47 392.478   1
   8   0   8 2468.58 454.146   4
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   8   0   9 2.92511 217.488   1
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   8   1 -10 90.2656 245.133   5
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   8   1  -9 3190.32 434.079   5
   8   1  -8 988.825 294.923   4
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   8   1  -8 889.258 275.576   5
   8   1  -7 3990.96 460.983   4
   8   1  -7 4694.75 498.514   5
   8   1  -6 2463.11 376.317   4
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   8   1  -6 2809.87 388.727   5
   8   1  -5 1339.34 294.445   4
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   8   1  -5 1442.94 306.225   5
   8   1  -4 8056.82 623.229   4
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   8   1  -3 5278.20 511.497   4
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   8   1  -2 2240.24 392.190   4
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   8   1  -1 198.940 269.807   4
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   8   1   0 7333.25 655.608   4
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   8   1   0 6262.33 510.587   1
   8   1   1 22.7023 263.490   4
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   8   1   1 599.585 196.811   1
   8   1   2 4391.68 532.085   4
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   8   1   2 5347.88 476.025   1
   8   1   3 65.4099 231.479   4
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   8   1   3 130.614 156.287   1
   8   1   4 5436.35 601.314   4
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   8   1   4 5837.88 501.555   1
   8   1   5 4007.01 544.345   4
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   8   1   5 3177.70 407.749   1
   8   1   6 777.717 337.681   4
   8   1   6 1113.76 274.789   1
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   8   1   7 758.948 225.441   1
   8   1   7-112.508 270.107   4
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   8   1   8 672.811 223.976   1
   8   1   8 853.521 309.015   4
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   8   1   9 88.0576 206.982   1
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   8   1  10 89.2428 243.186   1
   8   2 -10 2650.61 462.742   5
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   8   2  -9 221.776 224.273   5
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   8   2  -8 1699.73 333.849   5
   8   2  -7 789.625 256.084   4
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   8   2  -7 486.758 211.908   5
   8   2  -6 3605.80 460.553   4
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   8   2  -6 3282.25 427.996   5
   8   2  -5-118.499 242.647   4
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   8   2  -5 82.0933 182.322   5
   8   2  -4 4162.33 491.056   4
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   8   2  -3 6039.85 583.791   4
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   8   2  -2 1103.91 311.324   4
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   8   2  -1 52.2069 205.715   4
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   8   2  -1-16.3826 152.542   1
   8   2   0 107.173 239.743   4
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   8   2   0 263.215 180.914   1
   8   2   1 4043.36 489.276   4
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   8   2   1 3495.09 401.339   1
   8   2   2-299.620 289.832   4
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   8   2   2 269.113 163.685   1
   8   2   3 122.141 234.835   4
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   8   2   3 3.17572 146.415   1
   8   2   4 128.314 237.728   4
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   8   2   4-34.9280 163.470   1
   8   2   5 3965.86 526.756   4
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   8   2   5 3960.84 478.990   1
   8   2   6 625.059 334.188   4
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   8   2   6 506.704 224.426   1
   8   2   7 422.556 283.905   4
   8   2   7 392.318 239.812   1
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   8   2   8 165.651 207.378   1
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   8   2   9-71.3179 257.314   1
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   8   3  -9-68.3158 291.049   5
   8   3  -8 1081.78 275.254   2
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   8   3  -8 562.117 254.708   5
   8   3  -7 4058.29 470.158   2
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   8   3  -7 4145.76 440.645   5
   8   3  -6 67.4782 216.763   4
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   8   3  -6 191.168 232.523   5
   8   3  -5 2343.29 398.402   4
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   8   3  -5 2272.51 366.587   5
   8   3  -4-250.117 249.551   4
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   8   3  -3 16086.8 908.412   4
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   8   3  -2 6200.93 595.705   4
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   8   3  -1 460.866 245.102   4
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   8   3  -1 338.324 191.012   1
   8   3   0 3733.85 476.543   4
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   8   3   0 4082.95 466.090   1
   8   3   1 339.259 221.097   4
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   8   3   1 416.235 195.669   1
   8   3   2 5988.04 611.932   4
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   8   3   2 4489.79 488.535   1
   8   3   3 432.365 255.273   4
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   8   3   3 347.338 185.533   1
   8   3   4 3273.60 510.993   4
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   8   3   4 2614.40 395.363   1
   8   3   5 986.137 338.693   4
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   8   3   5 930.284 270.282   1
   8   3   6 775.681 305.497   4
   8   3   6 1419.92 323.029   1
   8   3   6 593.810 248.320   2
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   8   3   7 1591.77 358.937   1
   8   3   7 909.409 283.636   2
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   8   3   8 309.434 237.631   1
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   8   4  -8 230.202 217.113   2
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   8   4  -8-155.274 261.571   5
   8   4  -7 189.665 181.778   2
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   8   4  -7-47.2777 191.858   5
   8   4  -6 2348.77 414.030   2
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   8   4  -6 2942.05 432.682   5
   8   4  -5 164.143 219.814   4
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   8   4  -5 15.6239 224.598   2
   8   4  -4 160.357 250.254   4
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   8   4  -4 66.6493 231.599   2
   8   4  -3 1078.03 373.770   4
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   8   4  -3 1238.01 391.224   2
   8   4  -2 1900.27 364.996   4
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   8   4  -2 1557.89 339.040   2
   8   4  -1 1960.97 381.020   4
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   8   4  -1 2139.76 358.024   1
   8   4   0 1817.79 361.210   4
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   8   4   0 1831.73 345.285   1
   8   4   1 7137.04 668.290   2
   8   4   1 7311.28 676.699   4
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   8   4   1 6875.24 633.658   1
   8   4   2 119.002 249.212   4
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   8   4   2 884.620 279.288   1
   8   4   2 1057.57 353.298   2
   8   4   3 4170.71 556.640   4
   8   4   3 3956.80 509.495   2
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   8   4   3 3731.21 475.434   1
   8   4   4 9.93668 250.406   4
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   8   4   4-150.756 227.786   1
   8   4   4 12.6554 223.184   2
   8   4   5 3647.64 505.739   2
   8   4   5 3493.78 519.261   4
   8   4   5 3154.89 477.441   1
  -8  -4  -5 3168.53 447.055   6
   8   4   6 419.147 242.867   1
   8   4   6-259.169 241.899   2
  -8  -4  -6 221.326 177.734   6
   8   4   7 530.088 282.034   1
   8   4   7 451.208 269.109   2
  -8  -4  -7 593.408 242.501   6
  -8  -4  -7 655.156 329.745   5
   8   4   8 1043.02 364.441   1
   8   5  -8-978.627 324.357   2
   8   5  -7 1005.70 284.648   2
  -8  -5   7 1703.23 415.681   6
   8   5  -7 1569.45 383.760   5
  -8  -5   6 175.041 237.158   6
   8   5  -6 190.720 220.790   5
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   8   5  -5 1881.28 380.497   2
   8   5  -4 296.672 241.214   4
  -8  -5   4 457.701 236.694   6
   8   5  -4 584.147 284.937   2
   8   5  -3 1547.84 331.935   4
  -8  -5   3 1179.87 333.147   6
   8   5  -3 2019.57 402.150   2
   8   5  -2 88.5457 210.326   4
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   9  -5  -8 3053.68 475.780   4
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   9   0   7 1576.88 348.462   1
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   9   1  -6 3205.07 434.962   5
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   9   1  -3 2766.16 435.351   4
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   9   1  -2 1190.22 344.011   4
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   9   1   0-8.16472 260.868   4
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   9   1   1 831.406 220.982   1
   9   1   2 847.521 368.459   4
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   9   1   2 760.216 241.672   1
   9   1   3 5295.00 630.633   4
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   9   1   3 5439.41 529.171   1
   9   1   4 255.594 297.937   4
   9   1   4 94.7074 201.367   1
   9   1   5 1089.79 363.362   4
   9   1   5 1256.06 318.441   1
   9   1   6 1909.06 434.233   4
   9   1   6 1437.25 339.844   1
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   9   1   7 46.5746 219.742   1
   9   1   7-121.746 262.744   4
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   9   1   8-331.659 300.951   4
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   9   2  -6-42.5871 287.492   4
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   9   2  -5 4756.87 576.049   4
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   9   2  -4 348.060 241.723   4
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   9   2  -3 5657.32 605.432   4
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   9   2  -2 1808.69 375.880   4
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   9   2  -1 2123.64 425.051   4
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   9   2   0-110.609 277.084   4
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   9   2   0-3.45154 146.960   1
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   9   2   1 1171.06 290.775   1
   9   2   2 3358.54 557.877   4
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   9   2   2 3928.09 445.717   1
   9   2   3 253.504 284.545   4
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   9   2   3 330.204 263.473   1
   9   2   4 5306.64 630.611   4
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   9   2   4 3950.54 461.464   1
   9   2   5 233.921 266.491   4
   9   2   5 840.463 256.856   1
   9   2   6 110.558 258.222   4
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   9   2   6 343.447 182.905   1
   9   2   7 1732.50 434.926   4
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   9   2   8 323.552 291.894   1
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   9   3  -8 1171.58 355.580   5
   9   3  -7 662.820 297.114   2
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   9   3  -6 1530.99 353.405   4
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 -10  -3  -1 1578.53 339.023   6
  10   3   1 1774.08 357.671   1
  10   3   2 782.111 323.957   4
 -10  -3  -2 847.291 247.273   6
  10   3   2 326.072 224.182   1
  10   3   3 141.188 299.473   4
 -10  -3  -3-22.0539 226.969   6
  10   3   3 451.420 228.975   1
  10   3   4 1108.10 439.175   4
  10   3   4 429.728 212.625   1
  10   3   5-201.948 310.141   1
  10   3   6 470.888 260.952   1
  10   3   6 891.975 371.473   2
  10   4  -7 9.96261 289.064   2
  10   4  -6 3803.40 575.559   2
 -10  -4   5-11.2971 245.967   6
  10   4  -5-341.603 298.100   2
  10   4  -4 1356.92 388.399   4
 -10  -4   4 949.867 334.081   6
  10   4  -4 1496.33 425.617   2
  10   4  -3 342.710 317.788   4
 -10  -4   3 176.636 225.786   6
  10   4  -3-250.696 265.950   2
  10   4  -2 31.8519 286.818   4
 -10  -4   2 197.794 247.561   6
  10   4  -1 323.538 300.217   4
 -10  -4   1 60.8007 219.943   6
  10   4   0 1377.56 380.631   4
 -10  -4   0 1797.58 358.703   6
  10   4   0 1795.01 384.099   1
  10   4   1 500.438 308.024   4
 -10  -4  -1 550.004 276.536   6
  10   4   1 204.079 279.046   2
  10   4   1 329.548 214.363   1
  10   4   2 397.032 268.357   4
 -10  -4  -2 586.862 268.635   6
  10   4   2 953.501 376.212   2
  10   4   2 797.654 310.307   1
  10   4   3 845.459 369.588   4
 -10  -4  -3 35.9707 308.042   6
  10   4   3 25.8696 218.854   1
  10   4   3 328.775 284.449   2
 -10  -4  -4 206.243 241.411   6
  10   4   4 28.9109 249.707   1
  10   4   4 262.755 298.640   2
  10   4   5 219.214 200.416   1
  10   4   5 150.337 264.052   2
  10   4   6 138.786 242.522   2
  10   5  -4 209.289 299.674   2
  10   5  -3 173.435 249.736   4
 -10  -5   3-270.073 297.295   6
  10   5  -2-161.986 272.942   4
 -10  -5   2-12.1149 231.590   6
  10   5  -2 267.356 295.527   2
  10   5  -1 1008.09 365.257   4
 -10  -5   1 442.537 297.608   6
  10   5  -1 945.894 395.283   2
  10   5   0 204.621 256.231   4
 -10  -5   0 333.750 316.828   6
  10   5   0 282.817 288.513   2
  10   5   0 378.156 276.781   1
  10   5   1 1821.89 437.586   4
 -10  -5  -1 939.222 296.579   6
  10   5   1 1626.55 415.788   2
  10   5   1 1231.89 337.523   1
  10   5   2 280.383 304.370   4
 -10  -5  -2 225.508 266.074   6
  10   5   2 330.297 295.863   1
 -10  -5  -3-43.1466 283.277   6
 -10  -5  -4 410.736 279.272   6
  10   6  -2 568.957 368.593   4
  10   6  -1-44.9805 308.687   4
  10   6   0 788.647 395.025   4
  10   6   1 713.128 337.600   4
  10   7  -1-108.274 340.735   4
  11  -6  -1 717.556 384.916   4
  11  -6   0 663.292 345.841   4
  11  -6   1 2709.34 549.256   4
  11  -6   2 1302.86 431.995   4
  11  -6   3 425.993 310.188   4
  11  -6   4 158.535 320.760   3
  11  -6   4 138.849 273.415   4
  11  -6   5 300.074 292.086   3
  11  -5  -3 734.410 353.736   4
  11  -5  -2 397.751 297.590   4
  11  -5  -1 1565.08 392.647   4
  11  -5   0 1568.31 424.631   4
  11  -5   1 1163.26 387.296   4
  11  -5   2 564.027 368.741   4
  11  -5   3 1267.57 433.855   4
  11  -5   4 775.111 358.647   3
  11  -5   4 733.730 392.880   4
  11  -5   5 488.048 365.815   4
 -11   4   6-11.3895 224.625   6
  11  -4  -5 2276.28 456.708   4
 -11   4   5 2637.84 459.419   6
  11  -4  -4 335.216 284.833   4
 -11   4   4 477.199 287.580   6
  11  -4  -3-8.60752 257.559   4
  11  -4  -2 1623.00 439.996   4
  11  -4  -1 778.299 361.845   4
  11  -4   0 2627.40 499.072   4
  11  -4   1 840.100 361.709   4
  11  -4   2 34.7728 327.282   4
  11  -4   3 41.9370 288.162   4
  11  -4   4-337.696 391.227   4
  11  -4   5 1301.95 408.978   4
  11  -3  -6 985.334 372.340   4
 -11   3   6 1122.68 318.667   6
  11  -3  -5 1357.34 346.859   4
 -11   3   5 1016.21 282.675   6
  11  -3  -4 1157.40 406.061   4
 -11   3   4 1561.48 345.228   6
  11  -3  -3 3914.52 571.339   4
 -11   3   3 4418.88 508.384   6
  11  -3  -2-173.031 312.639   4
  11  -3  -1 3945.36 578.722   4
  11  -3   0 385.337 295.720   4
  11  -3   1 467.250 336.972   4
  11  -3   2-363.328 334.345   4
  11  -3   3 1189.97 368.318   4
  11  -3   4 3143.17 585.781   4
  11  -3   5 855.125 381.571   4
  11  -2  -7-324.421 335.864   4
  11  -2  -6 706.956 323.208   4
 -11   2   6 100.218 202.535   6
  11  -2  -5 622.022 344.835   4
 -11   2   5 708.794 241.455   6
  11  -2  -4 2620.32 520.290   4
 -11   2   4 3413.58 457.470   6
  11  -2  -3 182.631 276.612   4
 -11   2   3 33.0480 208.322   6
  11  -2  -2 2621.57 460.497   4
 -11   2   2 2288.01 354.608   6
  11  -2  -1 591.209 331.952   4
  11  -2   0 5592.49 704.693   4
  11  -2   1 334.445 303.353   4
  11  -2   2-296.662 331.687   4
  11  -2   3 1121.82 431.060   4
 -11   2  -3 832.756 241.424   5
  11  -2   4 477.773 286.588   4
 -11   2  -4 407.958 276.940   5
  11  -2   5 909.842 392.930   4
 -11   2  -5 908.289 301.142   5
 -11   2  -6 256.081 315.933   5
  11  -1  -7-261.753 293.382   4
  11  -1  -6 486.520 295.750   4
 -11   1   6 167.259 243.539   6
  11  -1  -5 775.166 366.232   4
 -11   1   5 371.275 235.211   6
  11  -1  -4 46.8242 260.488   4
 -11   1   4 997.739 323.358   6
  11  -1  -3 258.454 288.258   4
 -11   1   3 928.867 314.005   6
  11  -1  -2 1209.40 415.368   4
 -11   1   2 1011.67 275.792   6
  11  -1  -1 2853.78 544.280   4
 -11   1   1 1236.78 295.207   6
  11  -1   0 48.2840 325.230   4
  11  -1   1 1381.59 411.947   4
  11  -1   2 920.277 377.648   4
  11  -1   3 589.730 362.287   4
  11  -1   4 2742.89 547.393   4
 -11   1  -4 1652.21 393.284   5
  11  -1   5 510.176 329.349   4
 -11   1  -5 311.224 225.138   5
 -11   1  -6 564.306 291.470   5
  11   0  -8-146.914 333.044   4
  11   0  -7 1522.84 440.002   4
  11   0  -6 132.007 299.498   4
 -11   0   6-547.170 390.170   6
  11   0  -5 3329.38 509.617   4
 -11   0   5 3237.79 491.888   6
  11   0  -4 1754.45 469.453   4
 -11   0   4 1097.13 323.048   6
  11   0  -3 738.144 368.019   4
 -11   0   3 338.107 215.051   6
  11   0  -2 681.893 369.885   4
 -11   0   2 323.149 226.774   6
  11   0  -1 205.627 320.831   4
 -11   0   1-138.425 225.133   6
  11   0   0 778.502 358.207   4
 -11   0   0 747.844 256.446   6
  11   0   1 143.625 311.133   4
  11   0   2 915.171 390.308   4
  11   0   3-240.861 314.371   4
  11   0   4 838.948 340.093   4
 -11   0  -5 545.080 232.477   5
  11   1  -7 240.695 353.942   4
  11   1  -6 2634.61 575.342   4
  11   1  -5-149.129 359.978   4
 -11  -1   5 427.716 253.615   6
  11   1  -4 1121.09 355.318   4
 -11  -1   4 1332.20 339.881   6
  11   1  -3 877.924 396.976   4
 -11  -1   3 190.003 204.817   6
  11   1  -2 1576.74 371.318   4
 -11  -1   2 275.424 188.962   6
  11   1  -1 1563.77 442.171   4
 -11  -1   1 1577.82 326.199   6
  11   1   0-324.885 267.601   4
 -11  -1   0 164.104 223.590   6
  11   1   1 400.583 303.648   4
  11   1   1 707.332 287.873   1
  11   1   2-29.8716 358.829   4
  11   1   2 357.534 243.328   1
  11   1   3 5460.42 722.825   4
  11   1   3 4785.00 552.227   1
  11   1   4 1540.69 353.724   1
 -11  -1  -5 1341.77 375.013   5
  11   2  -6 854.419 452.929   4
  11   2  -5 3536.15 601.340   4
 -11  -2   5 2911.75 516.784   6
  11   2  -4 2278.38 459.086   4
 -11  -2   4 1522.51 372.954   6
  11   2  -3-111.658 292.495   4
 -11  -2   3 221.242 236.013   6
  11   2  -2 117.973 287.798   4
 -11  -2   2 22.3431 200.377   6
  11   2  -1 1039.52 370.238   4
 -11  -2   1 2280.27 373.315   6
  11   2   0 1055.43 397.266   4
 -11  -2   0-86.9947 273.403   6
  11   2   1 318.249 340.835   4
 -11  -2  -1-122.534 201.876   6
  11   2   1 245.134 194.056   1
  11   2   2 1419.31 395.385   4
  11   2   2 1698.11 381.779   1
  11   2   3 321.636 329.639   4
  11   2   3-77.2584 257.175   1
  11   2   4 1682.43 358.596   1
  11   2   5 319.770 283.228   1
  11   3  -5-3.85714 347.492   4
  11   3  -4 2832.50 550.563   4
  11   3  -3-602.847 364.758   4
 -11  -3   3 99.7160 256.299   6
  11   3  -2 1718.02 444.573   4
 -11  -3   2 1420.45 326.051   6
  11   3  -1 575.122 358.591   4
 -11  -3   1 135.207 228.601   6
  11   3   0 5420.13 611.218   4
 -11  -3   0 4080.59 451.442   6
  11   3   1-123.600 334.251   4
 -11  -3  -1 88.9718 241.690   6
  11   3   1 70.6723 245.247   1
 -11  -3  -2-960.329 298.557   6
  11   3   2-217.945 310.939   1
  11   3   3 3.55471 247.424   1
  11   4  -4-77.2618 374.200   4
  11   4  -3 890.479 392.894   4
  11   4  -2-108.822 375.897   4
 -11  -4   2 198.474 256.532   6
  11   4  -1 991.677 354.845   4
 -11  -4   1 1583.87 404.729   6
  11   4   0-508.082 312.423   4
 -11  -4   0 212.178 290.074   6
 -11  -4  -1 1132.77 310.540   6
  11   4   1 165.675 244.830   1
 -11  -4  -2-276.450 279.685   6
  11   5  -3-148.109 340.623   4
  11   5  -2 817.907 363.248   4
 -12   2   5 136.310 205.730   6
 -12   2   4 2615.41 406.589   6
 -12   1   5-231.873 253.618   6
 -12   1   4 483.047 267.731   6
 -12   1   3 560.689 253.999   6
 -12   1  -4 817.140 330.071   5
 -12   0   4 321.600 245.387   6
 -12   0   3 194.074 237.096   6
 -12   0   2-34.0249 233.440   6
 -12  -1   3 800.103 322.327   6
 -12  -1   2 1754.91 369.070   6
 -12  -1   1 1332.42 354.466   6
 -12  -2   2 756.951 300.106   6
 -12  -2   1 588.876 298.740   6
  12   2   2 109.924 214.351   1
 -12  -3   0-57.6144 334.720   6
   0   0   0    0.00    0.00   0

_computing_data_collection     'CrysAlisPro system (CCD 38.46 (release 23-01-2017))'
_computing_cell_refinement     'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction      'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_cell_length_a                  9.5095(3)
_cell_length_b                  9.7002(3)
_cell_length_c                  10.5078(3)
_cell_angle_alpha               90.848(2)
_cell_angle_beta                92.590(3)
_cell_angle_gamma               97.038(3)
_cell_volume                    960.79(5)
_cell_formula_units_Z                      2.00
_cell_measurement_reflns_used   5430
_cell_measurement_theta_min     3.3880
_cell_measurement_theta_max     28.6830
_cell_oxdiff_length_a                  9.5095(3)
_cell_oxdiff_length_b                  9.7002(3)
_cell_oxdiff_length_c                  10.5078(3)
_cell_oxdiff_angle_alpha               90.848(2)
_cell_oxdiff_angle_beta                92.590(3)
_cell_oxdiff_angle_gamma               97.038(3)
_cell_oxdiff_volume                    960.79(5)
_cell_oxdiff_measurement_reflns_used   5430
_exptl_crystal_size_max                             0.586
_exptl_crystal_size_mid                             0.344
_exptl_crystal_size_min                             0.203
_exptl_crystal_density_diffrn                       1.536
_exptl_crystal_F_000                              462.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -4   13    5 0.1686
  -3    7   13 0.2387
   2   -6  -13 0.2232
  -6   -5  -11 0.1727
 -12   -3   -5 0.0924
   9    8    3 0.0902
  13    2    0 0.1210
 -12    1    8 0.1865
  -1   13   -4 0.1895
  12   -2   -8 0.1859
   7   -7   10 0.2376
   7    9    7 0.1286
   3   12    4 0.1267
  -9   -5   -8 0.1295
  10    7    4 0.0920
  -9   11   -4 0.1886
   4  -13    2 0.1428
  10    8   -1 0.0887
 -13   -1    0 0.0894
 -12   -5    0 0.0926
  11   -9    2 0.1412
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.8210 12.5649  5.1657 -0.0065 -0.4904  0.8714
-2.6360  7.0115 12.5280 -0.0225 -0.9182  0.3954
 2.4848 -6.4037 -12.9216  0.0234  0.9375 -0.3472
-5.6450 -5.4322 -11.2147 -0.5555  0.8087 -0.1933
-11.7445 -2.9318 -4.5993 -0.9420  0.3355 -0.0083
 9.1502  8.1249  3.1904  0.8572 -0.3019  0.4171
12.7716  2.4646  0.0827  0.9996 -0.0280  0.0082
-11.5129  0.8969  8.1458 -0.8190 -0.5595  0.1268
-1.3460 13.1818 -4.1557  0.1722  0.1263  0.9769
11.6696 -1.9993 -7.8309  0.8078  0.5512 -0.2088
 7.2755 -7.4804  9.9394  0.3997 -0.5752 -0.7137
 6.6289  8.9866  6.5852  0.6951 -0.5397  0.4750
 3.0845 12.2527  3.7491  0.4962 -0.3892  0.7761
-8.8654 -5.0961 -8.2195 -0.7814  0.6034 -0.1591
 9.6517  7.3882  3.5312  0.8794 -0.3160  0.3560
-8.6486 10.6908 -4.0346 -0.4220  0.1434  0.8952
 3.6843 -13.3735  2.1621 -0.0067  0.0101 -0.9999
 9.7767  8.0638 -0.8885  0.8946 -0.0285  0.4460
-13.1249 -0.9582 -0.3301 -0.9942  0.0271  0.1037
-11.8532 -4.8493  0.3168 -0.9814  0.0290 -0.1900
10.8095 -9.1297  1.8028  0.6111 -0.0112 -0.7915
_exptl_absorpt_coefficient_mu                       0.829
_exptl_absorpt_correction_T_min                     0.719
_exptl_absorpt_correction_T_max                     0.891
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
)
_oxdiff_exptl_absorpt_empirical_full_min           0.903
_oxdiff_exptl_absorpt_empirical_full_max           1.163
_oxdiff_exptl_absorpt_empirical_details
)
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
)
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Sapphire2, large Be window'
_diffrn_detector 'CCD plate'
_diffrn_detector_type 'Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3438
_diffrn_reflns_number 12484
_diffrn_reflns_av_R_equivalents 0.0313
_diffrn_reflns_av_sigmaI/netI 0.0486
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_theta_min 2.9008
_diffrn_reflns_theta_max 28.9754
_diffrn_measured_fraction_theta_max 0.8849
_diffrn_reflns_theta_full 26.3154
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0741534000
_diffrn_orient_matrix_UB_12       0.0212429000
_diffrn_orient_matrix_UB_13       0.0019183000
_diffrn_orient_matrix_UB_21       0.0004466000
_diffrn_orient_matrix_UB_22      -0.0114335000
_diffrn_orient_matrix_UB_23      -0.0668012000
_diffrn_orient_matrix_UB_31      -0.0127283000
_diffrn_orient_matrix_UB_32       0.0696321000
_diffrn_orient_matrix_UB_33      -0.0100871000
_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    -70.00  52.00   1.00   13.00    --   19.16 -37.00 -90.00  122
  2  \w     20.00  98.00   1.00   13.00    --   19.16-160.00  76.00   78
  3  \w    -26.00  24.00   1.00   13.00    --  -19.39 -98.00  90.00   50
  4  \w   -111.00  12.00   1.00   13.00    --  -19.39 -57.00-180.00  123
  5  \w    -53.00  70.00   1.00   13.00    --  -19.39  37.00 120.00  123
  6  \w    -12.00 111.00   1.00   13.00    --   19.16  57.00  30.00  123
  7  \w    -98.00 -69.00   1.00   13.00    --  -19.39 160.00 107.00   29
)
_diffrn_measurement_method '\w scans'
_reflns_odcompleteness_completeness		99.85
_reflns_odcompleteness_theta		26.32
_reflns_odcompleteness_iscentric		1

;
_shelx_hkl_checksum              74992

