data_metolazone_2
_pd_block_id  2019-02-27T16:22|metolazone_2|KadukJames|APS11BM
_audit_creation_method  "created in GSAS-II"
_audit_creation_date  2019-02-27T16:22
_audit_author_name  "Kaduk, James"
_audit_update_record
   "2019-02-27T16:22  Initial software-generated CIF"
# GSAS-II edited template follows Publication_Template
#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;
   
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name' 
; ?
;
; ?
;

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

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract                         
; ?
;          
_publ_section_comment                          
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement                  
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?        
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?        
_refine_ls_extinction_method      ?        
_refine_ls_extinction_coef        ?         
_refine_ls_number_constraints     ?        

_refine_ls_restrained_S_all       ?        
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.
               
_pd_prep_cool_rate                ?        
_pd_prep_pressure                 ?        
_pd_prep_temperature              ?        

_pd_char_colour                   ?       # use ICDD colour descriptions

_pd_proc_info_datetime  2019-02-27T16:22
_pd_calc_method  "Rietveld Refinement"
_computing_structure_refinement
   "GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)"
_refine_ls_number_parameters  178
_refine_ls_goodness_of_fit_all  2.092

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs  0.10694
_refine_ls_matrix_type  full
# GSAS-II edited template follows Phase_Template
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?        

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?        

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

# 8. Phase information from GSAS



# phase info for metolazone follows
_pd_phase_name  metolazone
_cell_length_a  8.1976(5)
_cell_length_b  14.462(7)
_cell_length_c  16.099(9)
_cell_angle_alpha  115.009(18)
_cell_angle_beta   90.096(7)
_cell_angle_gamma  106.264(4)
_cell_volume  1644.52(9)
_exptl_crystal_density_diffrn  1.4776
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  "P -1"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_ 
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_symmetry_multiplicity
C1     C    0.9986(12)  1.1160(19)  0.2228(5)   1.000      Uiso 0.0027(9)  2   
C2     C    0.7324(11)  1.1635(19)  0.3205(5)   1.000      Uiso 0.0027     2   
C3     C    1.0313(9)   1.1726(10)  0.3188(5)   1.000      Uiso 0.0027     2   
C4     C    0.8349(11)  1.0856(15)  0.1757(5)   1.000      Uiso 0.0027     2   
C5     C    0.6975(9)   1.1067(12)  0.2243(5)   1.000      Uiso 0.0027     2   
C6     C    0.8981(10)  1.2003(12)  0.3684(5)   1.000      Uiso 0.0027     2   
S7     S    0.4972(7)   1.0910(7)   0.1691(5)   1.000      Uiso 0.0520(28) 2   
N8     N    0.5378(17)  1.1533(17)  0.1059(14)  1.000      Uiso 0.054(4)   2   
O9     O    0.4032(13)  1.1438(16)  0.2390(7)   1.000      Uiso 0.054      2   
O10    O    0.4201(18)  0.9785(7)   0.1097(12)  1.000      Uiso 0.054      2   
Cl11   Cl   0.8120(12)  1.0318(14)  0.0551(5)   1.000      Uiso 0.119(4)   2   
N12    N    1.1696(15)  1.1717(14)  0.3656(6)   1.000      Uiso 0.0027     2   
C13    C    1.2331(11)  1.2697(10)  0.4525(7)   1.000      Uiso 0.0027     2   
N14    N    1.0931(11)  1.2824(12)  0.5104(5)   1.000      Uiso 0.0027     2   
C15    C    0.9259(11)  1.2478(18)  0.4715(5)   1.000      Uiso 0.0027     2   
O16    O    0.8114(12)  1.2646(16)  0.5187(7)   1.000      Uiso 0.0027     2   
C17    C    1.1381(15)  1.3416(9)   0.6098(5)   1.000      Uiso 0.020      2   
C18    C    1.2664(27)  1.4397(19)  0.7962(8)   1.000      Uiso 0.0200000  2   
C19    C    1.0891(31)  1.2879(13)  0.6648(10)  1.000      Uiso 0.0200000  2   
C20    C    1.2360(18)  1.4500(8)   0.6502(8)   1.000      Uiso 0.0200000  2   
C21    C    1.308(3)    1.4952(12)  0.7432(10)  1.000      Uiso 0.0200000  2   
C22    C    1.1472(26)  1.3406(19)  0.7589(10)  1.000      Uiso 0.0200000  2   
C23    C    1.3919(15)  1.2717(19)  0.5017(10)  1.000      Uiso 0.0027     2   
C24    C    1.219(4)    1.5244(13)  0.6095(16)  1.000      Uiso 0.0200000  2   
C25    C    0.9156(9)   0.9081(16)  0.2667(5)   1.000      Uiso 0.0027     2   
C26    C    0.5838(9)   0.8138(20)  0.1731(5)   1.000      Uiso 0.0027     2   
C27    C    0.8890(9)   0.8484(10)  0.1704(5)   1.000      Uiso 0.0027     2   
C28    C    0.7765(8)   0.9264(11)  0.3151(5)   1.000      Uiso 0.0027     2   
C29    C    0.6087(8)   0.8819(11)  0.2680(5)   1.000      Uiso 0.0027     2   
C30    C    0.7214(9)   0.7917(13)  0.1249(6)   1.000      Uiso 0.0027     2   
S31    S    0.4256(8)   0.8890(7)   0.3260(5)   1.000      Uiso 0.0520     2   
N32    N    0.2622(12)  0.8407(19)  0.2511(8)   1.000      Uiso 0.054      2   
O33    O    0.4062(20)  0.8179(13)  0.3699(12)  1.000      Uiso 0.054      2   
O34    O    0.4423(20)  1.0010(9)   0.3799(12)  1.000      Uiso 0.054      2   
Cl35   Cl   0.8142(12)  0.9808(11)  0.4359(6)   1.000      Uiso 0.119      2   
N36    N    1.0232(10)  0.8224(14)  0.1243(6)   1.000      Uiso 0.0027     2   
C37    C    1.0108(12)  0.7634(9)   0.0238(6)   1.000      Uiso 0.0027     2   
N38    N    0.8312(12)  0.6951(9)   -0.0170(6)  1.000      Uiso 0.0027     2   
C39    C    0.6913(11)  0.7196(12)  0.0237(6)   1.000      Uiso 0.0027     2   
O40    O    0.5453(12)  0.6707(12)  -0.0165(8)  1.000      Uiso 0.0027     2   
C41    C    0.8060(16)  0.6230(7)   -0.1146(5)  1.000      Uiso 0.0200000  2   
C42    C    0.713(4)    0.4896(13)  -0.3031(6)  1.000      Uiso 0.0200000  2   
C43    C    0.8329(28)  0.6669(10)  -0.1782(8)  1.000      Uiso 0.0200000  2   
C44    C    0.736(3)    0.5119(7)   -0.1451(7)  1.000      Uiso 0.0200000  2   
C45    C    0.697(4)    0.4464(8)   -0.2404(8)  1.000      Uiso 0.0200000  2   
C46    C    0.771(3)    0.6006(14)  -0.2716(8)  1.000      Uiso 0.0200000  2   
C47    C    1.1381(17)  0.7012(17)  -0.0016(12) 1.000      Uiso 0.0027     2   
C48    C    0.707(3)    0.4624(12)  -0.0793(12) 1.000      Uiso 0.0200000  2   
H49    H    1.10710     1.08773     0.18068     1.000      Uiso 0.049      2   
H50    H    0.63473     1.19783     0.36043     1.000      Uiso 0.049      2   
H51    H    0.66518     1.21059     0.11358     1.000      Uiso 0.049      2   
H52    H    0.45138     1.11751     0.03585     1.000      Uiso 0.049      2   
H53    H    1.21474     1.09626     0.33814     1.000      Uiso 0.049      2   
H54    H    1.27449     1.33682     0.43013     1.000      Uiso 0.049      2   
H55    H    1.35576     1.47799     0.86671     1.000      Uiso 0.049      2   
H56    H    1.00512     1.20506     0.63239     1.000      Uiso 0.049      2   
H57    H    1.41226     1.58276     0.77026     1.000      Uiso 0.049      2   
H58    H    1.12658     1.29788     0.80233     1.000      Uiso 0.049      2   
H59    H    1.39503     1.18862     0.48806     1.000      Uiso 0.049      2   
H60    H    1.51628     1.31004     0.47458     1.000      Uiso 0.049      2   
H61    H    1.40723     1.32454     0.57863     1.000      Uiso 0.049      2   
H62    H    1.07048     1.48902     0.57031     1.000      Uiso 0.049      2   
H63    H    1.30420     1.54411     0.56919     1.000      Uiso 0.049      2   
H64    H    1.20576     1.60679     0.67453     1.000      Uiso 0.049      2   
H65    H    1.04807     0.95448     0.30622     1.000      Uiso 0.049      2   
H66    H    0.44810     0.79540     0.13096     1.000      Uiso 0.049      2   
H67    H    0.29021     0.79450     0.17671     1.000      Uiso 0.049      2   
H68    H    0.16107     0.85777     0.27225     1.000      Uiso 0.049      2   
H69    H    1.14189     0.83703     0.16746     1.000      Uiso 0.049      2   
H70    H    1.04658     0.82468     -0.00102    1.000      Uiso 0.049      2   
H71    H    0.69262     0.42977     -0.37822    1.000      Uiso 0.049      2   
H72    H    0.89076     0.75470     -0.15291    1.000      Uiso 0.049      2   
H73    H    0.66047     0.35458     -0.26119    1.000      Uiso 0.049      2   
H74    H    0.75122     0.63147     -0.32147    1.000      Uiso 0.049      2   
H75    H    1.16739     0.68536     -0.07011     1.000      Uiso 0.049      2   
H76    H    1.07005     0.61636     0.00093     1.000      Uiso 0.049      2   
H77    H    1.25251     0.74309     0.05457     1.000      Uiso 0.049      2   
H78    H    0.66960     0.37264     -0.11508    1.000      Uiso 0.049      2   
H79    H    0.63101     0.49405     -0.02411    1.000      Uiso 0.049      2   
H80    H    0.85397     0.48786     -0.03634    1.000      Uiso 0.049      2   

loop_  _atom_type_symbol _atom_type_number_in_cell
  C    64
  H    64
  Cl   4
  N    12
  O    12
  S    4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  2
_chemical_formula_sum  "C32 H32 Cl2 N6 O6 S2"
_chemical_formula_weight  731.67

# MOLECULAR GEOMETRY
loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_1
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
  C1     C3     1.3923(30)   1_555    1_555 yes
  C1     C4     1.3974(31)   1_555    1_555 yes
  C1     H49    1.178(8)     1_555    1_555 yes
  C2     C5     1.3949(31)   1_555    1_555 yes
  C2     C6     1.4022(31)   1_555    1_555 yes
  C2     H50    1.121(9)     1_555    1_555 yes
  C3     C1     1.3923(30)   1_555    1_555 yes
  C3     C6     1.4028(31)   1_555    1_555 yes
  C3     N12    1.366(4)     1_555    1_555 yes
  C4     C1     1.3974(31)   1_555    1_555 yes
  C4     C5     1.4026(28)   1_555    1_555 yes
  C4     Cl11   1.747(5)     1_555    1_555 yes
  C5     C2     1.3949(31)   1_555    1_555 yes
  C5     C4     1.4026(28)   1_555    1_555 yes
  C5     S7     1.7760(26)   1_555    1_555 yes
  C6     C2     1.4022(31)   1_555    1_555 yes
  C6     C3     1.4028(31)   1_555    1_555 yes
  C6     C15    1.492(4)     1_555    1_555 yes
  S7     C5     1.7760(26)   1_555    1_555 yes
  S7     N8     1.603(4)     1_555    1_555 yes
  S7     O9     1.431(4)     1_555    1_555 yes
  S7     O10    1.438(4)     1_555    1_555 yes
  N8     S7     1.603(4)     1_555    1_555 yes
  N8     H51    1.104(13)    1_555    1_555 yes
  N8     H52    1.157(16)    1_555    1_555 yes
  O9     S7     1.431(4)     1_555    1_555 yes
  O10    S7     1.438(4)     1_555    1_555 yes
  Cl11   C4     1.747(5)     1_555    1_555 yes
  N12    C3     1.366(4)     1_555    1_555 yes
  N12    C13    1.4649(25)   1_555    1_555 yes
  N12    H53    1.158(13)    1_555    1_555 yes
  C13    N12    1.4649(25)   1_555    1_555 yes
  C13    N14    1.4824(30)   1_555    1_555 yes
  C13    C23    1.510(4)     1_555    1_555 yes
  C13    H54    1.140(12)    1_555    1_555 yes
  N14    C13    1.4824(30)   1_555    1_555 yes
  N14    C15    1.3674(30)   1_555    1_555 yes
  N14    C17    1.4465(27)   1_555    1_555 yes
  C15    C6     1.492(4)     1_555    1_555 yes
  C15    N14    1.3674(30)   1_555    1_555 yes
  C15    O16    1.222(4)     1_555    1_555 yes
  O16    C15    1.222(4)     1_555    1_555 yes
  C17    N14    1.4465(27)   1_555    1_555 yes
  C17    C19    1.398(3)     1_555    1_555 yes
  C17    C20    1.399(4)     1_555    1_555 yes
  C18    C21    1.385(4)     1_555    1_555 yes
  C18    C22    1.362(5)     1_555    1_555 yes
  C18    H55    1.170(10)    1_555    1_555 yes
  C19    C17    1.398(3)     1_555    1_555 yes
  C19    C22    1.386(4)     1_555    1_555 yes
  C19    H56    1.091(14)    1_555    1_555 yes
  C20    C17    1.399(4)     1_555    1_555 yes
  C20    C21    1.405(4)     1_555    1_555 yes
  C20    C24    1.513(4)     1_555    1_555 yes
  C21    C18    1.385(4)     1_555    1_555 yes
  C21    C20    1.405(4)     1_555    1_555 yes
  C21    H57    1.203(15)    1_555    1_555 yes
  C22    C18    1.362(5)     1_555    1_555 yes
  C22    C19    1.386(4)     1_555    1_555 yes
  C22    H58    1.098(13)    1_555    1_555 yes
  C23    C13    1.510(4)     1_555    1_555 yes
  C23    H59    1.134(25)    1_555    1_555 yes
  C23    H60    1.195(19)    1_555    1_555 yes
  C23    H61    1.131(15)    1_555    1_555 yes
  C24    C20    1.513(4)     1_555    1_555 yes
  C24    H62    1.229(25)    1_555    1_555 yes
  C24    H63    1.021(27)    1_555    1_555 yes
  C24    H64    1.241(24)    1_555    1_555 yes
  C25    C27    1.3993(30)   1_555    1_555 yes
  C25    C28    1.406(3)     1_555    1_555 yes
  C25    H65    1.124(7)     1_555    1_555 yes
  C26    C29    1.3998(31)   1_555    1_555 yes
  C26    C30    1.4041(31)   1_555    1_555 yes
  C26    H66    1.203(9)     1_555    1_555 yes
  C27    C25    1.3993(30)   1_555    1_555 yes
  C27    C30    1.3985(30)   1_555    1_555 yes
  C27    N36    1.379(4)     1_555    1_555 yes
  C28    C25    1.406(3)     1_555    1_555 yes
  C28    C29    1.4038(27)   1_555    1_555 yes
  C28    Cl35   1.750(5)     1_555    1_555 yes
  C29    C26    1.3998(31)   1_555    1_555 yes
  C29    C28    1.4038(27)   1_555    1_555 yes
  C29    S31    1.7736(26)   1_555    1_555 yes
  C30    C26    1.4041(31)   1_555    1_555 yes
  C30    C27    1.3985(30)   1_555    1_555 yes
  C30    C39    1.490(4)     1_555    1_555 yes
  S31    C29    1.7736(26)   1_555    1_555 yes
  S31    N32    1.580(4)     1_555    1_555 yes
  S31    O33    1.451(4)     1_555    1_555 yes
  S31    O34    1.443(4)     1_555    1_555 yes
  N32    S31    1.580(4)     1_555    1_555 yes
  N32    H67    1.159(13)    1_555    1_555 yes
  N32    H68    0.953(12)    1_555    1_555 yes
  N32    H69    1.641(11)    1_555    1_455 yes
  O33    S31    1.451(4)     1_555    1_555 yes
  O34    S31    1.443(4)     1_555    1_555 yes
  Cl35   C28    1.750(5)     1_555    1_555 yes
  N36    C27    1.379(4)     1_555    1_555 yes
  N36    C37    1.4633(25)   1_555    1_555 yes
  N36    H69    1.110(9)     1_555    1_555 yes
  C37    N36    1.4633(25)   1_555    1_555 yes
  C37    N38    1.4858(30)   1_555    1_555 yes
  C37    C47    1.510(4)     1_555    1_555 yes
  C37    H70    1.088(12)    1_555    1_555 yes
  N38    C37    1.4858(30)   1_555    1_555 yes
  N38    C39    1.3796(30)   1_555    1_555 yes
  N38    C41    1.4467(27)   1_555    1_555 yes
  C39    C30    1.490(4)     1_555    1_555 yes
  C39    N38    1.3796(30)   1_555    1_555 yes
  C39    O40    1.220(4)     1_555    1_555 yes
  O40    C39    1.220(4)     1_555    1_555 yes
  C41    N38    1.4467(27)   1_555    1_555 yes
  C41    C43    1.404(3)     1_555    1_555 yes
  C41    C44    1.403(4)     1_555    1_555 yes
  C42    C45    1.384(4)     1_555    1_555 yes
  C42    C46    1.393(5)     1_555    1_555 yes
  C42    H71    1.127(10)    1_555    1_555 yes
  C43    C41    1.404(3)     1_555    1_555 yes
  C43    C46    1.395(4)     1_555    1_555 yes
  C43    H72    1.108(12)    1_555    1_555 yes
  C44    C41    1.403(4)     1_555    1_555 yes
  C44    C45    1.398(4)     1_555    1_555 yes
  C44    C48    1.495(4)     1_555    1_555 yes
  C45    C42    1.384(4)     1_555    1_555 yes
  C45    C44    1.398(4)     1_555    1_555 yes
  C45    H73    1.169(12)    1_555    1_555 yes
  C46    C42    1.393(5)     1_555    1_555 yes
  C46    C43    1.395(4)     1_555    1_555 yes
  C46    H74    1.101(11)    1_555    1_555 yes
  C47    C37    1.510(4)     1_555    1_555 yes
  C47    H75    1.303(23)    1_555    1_555 yes
  C47    H76    1.215(25)    1_555    1_555 yes
  C47    H77    1.132(15)    1_555    1_555 yes
  C48    C44    1.495(4)     1_555    1_555 yes
  C48    H78    1.120(16)    1_555    1_555 yes
  C48    H79    1.097(25)    1_555    1_555 yes
  C48    H80    1.266(25)    1_555    1_555 yes
  H49    C1     1.178(8)     1_555    1_555 yes
  H50    C2     1.121(9)     1_555    1_555 yes
  H51    N8     1.104(13)    1_555    1_555 yes
  H52    N8     1.157(16)    1_555    1_555 yes
  H53    N12    1.158(13)    1_555    1_555 yes
  H54    C13    1.140(12)    1_555    1_555 yes
  H55    C18    1.170(10)    1_555    1_555 yes
  H56    C19    1.091(14)    1_555    1_555 yes
  H57    C21    1.203(15)    1_555    1_555 yes
  H58    C22    1.098(13)    1_555    1_555 yes
  H59    C23    1.134(25)    1_555    1_555 yes
  H60    C23    1.195(19)    1_555    1_555 yes
  H61    C23    1.131(15)    1_555    1_555 yes
  H62    C24    1.229(25)    1_555    1_555 yes
  H63    C24    1.021(27)    1_555    1_555 yes
  H64    C24    1.241(24)    1_555    1_555 yes
  H65    C25    1.124(7)     1_555    1_555 yes
  H66    C26    1.203(9)     1_555    1_555 yes
  H66    H67    1.4899       1_555    1_555 yes
  H67    N32    1.159(13)    1_555    1_555 yes
  H67    H66    1.4899       1_555    1_555 yes
  H67    H69    1.54095      1_555    1_455 yes
  H68    N32    0.953(12)    1_555    1_555 yes
  H68    H69    1.58293      1_555    1_455 yes
  H69    N32    1.641(11)    1_555    1_655 yes
  H69    N36    1.110(9)     1_555    1_555 yes
  H69    H67    1.54095      1_555    1_655 yes
  H69    H68    1.58293      1_555    1_655 yes
  H70    C37    1.088(12)    1_555    1_555 yes
  H71    C42    1.127(10)    1_555    1_555 yes
  H72    C43    1.108(12)    1_555    1_555 yes
  H73    C45    1.169(12)    1_555    1_555 yes
  H74    C46    1.101(11)    1_555    1_555 yes
  H75    C47    1.303(23)    1_555    1_555 yes
  H75    H76    1.21828      1_555    1_555 yes
  H75    H77    1.04756      1_555    1_555 yes
  H76    C47    1.215(25)    1_555    1_555 yes
  H76    H75    1.21828      1_555    1_555 yes
  H77    C47    1.132(15)    1_555    1_555 yes
  H77    H75    1.04756      1_555    1_555 yes
  H78    C48    1.120(16)    1_555    1_555 yes
  H79    C48    1.097(25)    1_555    1_555 yes
  H80    C48    1.266(25)    1_555    1_555 yes

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_2
   _geom_angle_site_symmetry_3
   _geom_angle_publ_flag
  C3     C1     C4     120.84(22)    1_555  1_555    1_555 yes
  C3     C1     H49    119.9(4)      1_555  1_555    1_555 yes
  C4     C1     H49    119.1(5)      1_555  1_555    1_555 yes
  C5     C2     C6     122.27(19)    1_555  1_555    1_555 yes
  C5     C2     H50    119.6(5)      1_555  1_555    1_555 yes
  C6     C2     H50    116.6(6)      1_555  1_555    1_555 yes
  C1     C3     C6     119.22(20)    1_555  1_555    1_555 yes
  C1     C3     N12    119.70(27)    1_555  1_555    1_555 yes
  C6     C3     N12    117.96(25)    1_555  1_555    1_555 yes
  C1     C4     C5     120.80(16)    1_555  1_555    1_555 yes
  C1     C4     Cl11   117.72(25)    1_555  1_555    1_555 yes
  C5     C4     Cl11   121.23(14)    1_555  1_555    1_555 yes
  C2     C5     C4     117.58(18)    1_555  1_555    1_555 yes
  C2     C5     S7     118.29(24)    1_555  1_555    1_555 yes
  C4     C5     S7     122.65(23)    1_555  1_555    1_555 yes
  C2     C6     C3     119.05(16)    1_555  1_555    1_555 yes
  C2     C6     C15    120.38(31)    1_555  1_555    1_555 yes
  C3     C6     C15    119.31(17)    1_555  1_555    1_555 yes
  C5     S7     N8     106.9(3)      1_555  1_555    1_555 yes
  C5     S7     O9     108.16(27)    1_555  1_555    1_555 yes
  N8     S7     O9     107.51(29)    1_555  1_555    1_555 yes
  C5     S7     O10    107.38(28)    1_555  1_555    1_555 yes
  N8     S7     O10    108.40(29)    1_555  1_555    1_555 yes
  O9     S7     O10    118.00(31)    1_555  1_555    1_555 yes
  S7     N8     H51    122.0(10)     1_555  1_555    1_555 yes
  S7     N8     H52    118.2(11)     1_555  1_555    1_555 yes
  H51    N8     H52    116.5(9)      1_555  1_555    1_555 yes
  C3     N12    C13    111.4(6)      1_555  1_555    1_555 yes
  C3     N12    H53    120.1(9)      1_555  1_555    1_555 yes
  C13    N12    H53    128.3(7)      1_555  1_555    1_555 yes
  N12    C13    N14    109.70(25)    1_555  1_555    1_555 yes
  N12    C13    C23    111.5(4)      1_555  1_555    1_555 yes
  N14    C13    C23    113.20(28)    1_555  1_555    1_555 yes
  N12    C13    H54    104.3(10)     1_555  1_555    1_555 yes
  N14    C13    H54    111.1(12)     1_555  1_555    1_555 yes
  C23    C13    H54    106.6(11)     1_555  1_555    1_555 yes
  C13    N14    C15    121.3(3)      1_555  1_555    1_555 yes
  C13    N14    C17    118.47(29)    1_555  1_555    1_555 yes
  C15    N14    C17    119.98(24)    1_555  1_555    1_555 yes
  C6     C15    N14    115.06(27)    1_555  1_555    1_555 yes
  C6     C15    O16    122.9(4)      1_555  1_555    1_555 yes
  N14    C15    O16    121.64(20)    1_555  1_555    1_555 yes
  N14    C17    C19    119.20(30)    1_555  1_555    1_555 yes
  N14    C17    C20    120.41(19)    1_555  1_555    1_555 yes
  C19    C17    C20    120.33(24)    1_555  1_555    1_555 yes
  C21    C18    C22    119.56(26)    1_555  1_555    1_555 yes
  C21    C18    H55    114.6(15)     1_555  1_555    1_555 yes
  C22    C18    H55    125.0(15)     1_555  1_555    1_555 yes
  C17    C19    C22    119.70(29)    1_555  1_555    1_555 yes
  C17    C19    H56    118.9(10)     1_555  1_555    1_555 yes
  C22    C19    H56    121.4(10)     1_555  1_555    1_555 yes
  C17    C20    C21    116.96(21)    1_555  1_555    1_555 yes
  C17    C20    C24    121.59(29)    1_555  1_555    1_555 yes
  C21    C20    C24    118.5(4)      1_555  1_555    1_555 yes
  C18    C21    C20    121.58(26)    1_555  1_555    1_555 yes
  C18    C21    H57    124.1(11)     1_555  1_555    1_555 yes
  C20    C21    H57    114.3(12)     1_555  1_555    1_555 yes
  C18    C22    C19    120.32(28)    1_555  1_555    1_555 yes
  C18    C22    H58    116.3(14)     1_555  1_555    1_555 yes
  C19    C22    H58    121.5(16)     1_555  1_555    1_555 yes
  C13    C23    H59    113.0(10)     1_555  1_555    1_555 yes
  C13    C23    H60    109.6(13)     1_555  1_555    1_555 yes
  H59    C23    H60    106.1(11)     1_555  1_555    1_555 yes
  C13    C23    H61    111.0(8)      1_555  1_555    1_555 yes
  H59    C23    H61    110.5(17)     1_555  1_555    1_555 yes
  H60    C23    H61    106.2(14)     1_555  1_555    1_555 yes
  C20    C24    H62    106.4(10)     1_555  1_555    1_555 yes
  C20    C24    H63    121.4(22)     1_555  1_555    1_555 yes
  H62    C24    H63    111.3(16)     1_555  1_555    1_555 yes
  C20    C24    H64    106.9(13)     1_555  1_555    1_555 yes
  H62    C24    H64    97.8(21)      1_555  1_555    1_555 yes
  H63    C24    H64    110.3(13)     1_555  1_555    1_555 yes
  C27    C25    C28    120.33(21)    1_555  1_555    1_555 yes
  C27    C25    H65    121.6(5)      1_555  1_555    1_555 yes
  C28    C25    H65    117.3(6)      1_555  1_555    1_555 yes
  C29    C26    C30    121.82(19)    1_555  1_555    1_555 yes
  C29    C26    H66    116.3(7)      1_555  1_555    1_555 yes
  C30    C26    H66    119.7(7)      1_555  1_555    1_555 yes
  C25    C27    C30    119.11(23)    1_555  1_555    1_555 yes
  C25    C27    N36    120.00(25)    1_555  1_555    1_555 yes
  C30    C27    N36    118.72(23)    1_555  1_555    1_555 yes
  C25    C28    C29    120.47(17)    1_555  1_555    1_555 yes
  C25    C28    Cl35   117.2(3)      1_555  1_555    1_555 yes
  C29    C28    Cl35   120.93(15)    1_555  1_555    1_555 yes
  C26    C29    C28    117.98(18)    1_555  1_555    1_555 yes
  C26    C29    S31    118.35(23)    1_555  1_555    1_555 yes
  C28    C29    S31    122.72(20)    1_555  1_555    1_555 yes
  C26    C30    C27    119.01(17)    1_555  1_555    1_555 yes
  C26    C30    C39    120.68(24)    1_555  1_555    1_555 yes
  C27    C30    C39    119.86(17)    1_555  1_555    1_555 yes
  C29    S31    N32    108.4(3)      1_555  1_555    1_555 yes
  C29    S31    O33    106.79(28)    1_555  1_555    1_555 yes
  N32    S31    O33    106.56(29)    1_555  1_555    1_555 yes
  C29    S31    O34    107.59(28)    1_555  1_555    1_555 yes
  N32    S31    O34    106.36(29)    1_555  1_555    1_555 yes
  O33    S31    O34    120.72(31)    1_555  1_555    1_555 yes
  S31    N32    H67    112.5(7)      1_555  1_555    1_555 yes
  S31    N32    H68    116.9(9)      1_555  1_555    1_555 yes
  H67    N32    H68    130.3(8)      1_555  1_555    1_555 yes
  C27    N36    C37    124.4(4)      1_555  1_555    1_555 yes
  C27    N36    H69    116.7(7)      1_555  1_555    1_555 yes
  C37    N36    H69    118.2(7)      1_555  1_555    1_555 yes
  N36    C37    N38    110.39(24)    1_555  1_555    1_555 yes
  N36    C37    C47    110.8(4)      1_555  1_555    1_555 yes
  N38    C37    C47    113.15(28)    1_555  1_555    1_555 yes
  N36    C37    H70    105.2(10)     1_555  1_555    1_555 yes
  N38    C37    H70    108.8(9)      1_555  1_555    1_555 yes
  C47    C37    H70    108.1(12)     1_555  1_555    1_555 yes
  C37    N38    C39    122.8(4)      1_555  1_555    1_555 yes
  C37    N38    C41    115.59(31)    1_555  1_555    1_555 yes
  C39    N38    C41    118.58(25)    1_555  1_555    1_555 yes
  C30    C39    N38    117.03(26)    1_555  1_555    1_555 yes
  C30    C39    O40    120.1(4)      1_555  1_555    1_555 yes
  N38    C39    O40    121.67(20)    1_555  1_555    1_555 yes
  N38    C41    C43    118.6(3)      1_555  1_555    1_555 yes
  N38    C41    C44    120.19(19)    1_555  1_555    1_555 yes
  C43    C41    C44    120.79(23)    1_555  1_555    1_555 yes
  C45    C42    C46    119.94(26)    1_555  1_555    1_555 yes
  C45    C42    H71    115.3(14)     1_555  1_555    1_555 yes
  C46    C42    H71    124.3(14)     1_555  1_555    1_555 yes
  C41    C43    C46    119.2(3)      1_555  1_555    1_555 yes
  C41    C43    H72    119.8(9)      1_555  1_555    1_555 yes
  C46    C43    H72    120.7(10)     1_555  1_555    1_555 yes
  C41    C44    C45    118.00(21)    1_555  1_555    1_555 yes
  C41    C44    C48    122.16(25)    1_555  1_555    1_555 yes
  C45    C44    C48    119.81(28)    1_555  1_555    1_555 yes
  C42    C45    C44    121.39(25)    1_555  1_555    1_555 yes
  C42    C45    H73    124.2(11)     1_555  1_555    1_555 yes
  C44    C45    H73    114.3(10)     1_555  1_555    1_555 yes
  C42    C46    C43    119.56(28)    1_555  1_555    1_555 yes
  C42    C46    H74    117.0(14)     1_555  1_555    1_555 yes
  C43    C46    H74    123.1(13)     1_555  1_555    1_555 yes
  C37    C47    H75    105.0(9)      1_555  1_555    1_555 yes
  C37    C47    H76    106.7(9)      1_555  1_555    1_555 yes
  H75    C47    H76    57.8(11)      1_555  1_555    1_555 yes
  C37    C47    H77    109.5(9)      1_555  1_555    1_555 yes
  H75    C47    H77    50.4(8)       1_555  1_555    1_555 yes
  H76    C47    H77    104.9(18)     1_555  1_555    1_555 yes
  C44    C48    H78    112.9(12)     1_555  1_555    1_555 yes
  C44    C48    H79    116.6(20)     1_555  1_555    1_555 yes
  H78    C48    H79    114.2(16)     1_555  1_555    1_555 yes
  C44    C48    H80    105.0(17)     1_555  1_555    1_555 yes
  H78    C48    H80    102.4(18)     1_555  1_555    1_555 yes
  H79    C48    H80    103.7(13)     1_555  1_555    1_555 yes
  C47    H75    H76    57.5(9)       1_555  1_555    1_555 yes
  C47    H75    H77    56.3(8)       1_555  1_555    1_555 yes
  H76    H75    H77    110.221       1_555  1_555    1_555 yes
  C47    H76    H75    64.7(8)       1_555  1_555    1_555 yes
  C47    H77    H75    73.3(13)      1_555  1_555    1_555 yes
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,-2) = 0.239(11); 0:0:C(2,0) = 0.119(14); 
    0:0:C(2,2) = 0.122(17); 0:0:C(2,1) = 0.115(13); 0:0:C(2,-1) = 0.614(12); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    1.163, -0.126, 0.063, 0.000, 0.000, 0.002, 
  Crystallite size in microns with "isotropic" model:
  parameters: Size, G/L mix
    1.000, 1.000, 
  Microstrain, "generalized" model (10^6^ * delta Q/Q)
  parameters: S400, S040, S004, S220, S202, S022, S310, S103, S031, S130, 
  S301, S013, S211, S121, S112, G/L mix
    113409.239, 7041.263, 7704.760, 31966.759, 22247.592, 12712.939, 
    103255.616, 5939.360, 10107.301, -16636.485, 42307.716, 12036.570, 
    -9741.547, -13013.118, -2854.210, 1.000, 

;
# GSAS-II edited template follows Instrument_Template
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_source                    ?       
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?       
_diffrn_detector                  ?       
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?        
_computing_data_reduction         ?                   

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?        

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector 
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection' 
                                          # or 'transmission'
    
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'


_diffrn_radiation_wavelength  0.41416
_refine_ls_R_F_factor        0.04571
_refine_ls_R_Fsqd_factor     0.06317
_pd_proc_ls_prof_R_factor     0.08434
_pd_proc_ls_prof_wR_factor    0.10382
_gsas_proc_ls_prof_R_B_factor   0.08877
_gsas_proc_ls_prof_wR_B_factor  0.11367
_pd_proc_ls_prof_wR_expected  0.05130
_diffrn_radiation_probe  x-ray
_diffrn_radiation_polarisn_ratio  0.9900
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 3 terms:
    167.6(11), -7.5(8), -3.0(11), 
;
_diffrn_ambient_temperature  295
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
_reflns_number_total  3926
_reflns_limit_h_min  2
_reflns_limit_h_max  2
_reflns_limit_k_min  -9
_reflns_limit_k_max  -9
_reflns_limit_l_min  -8
_reflns_limit_l_max  -8
_reflns_d_resolution_low    12.566
_reflns_d_resolution_high   0.957

# POWDER DATA TABLE
_pd_meas_2theta_range_min  0.50000
_pd_meas_2theta_range_max  49.99330
_pd_meas_2theta_range_inc  0.00100
_pd_meas_number_of_points  49498

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
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  255.1327     228.0043     171.83333   0.002255  
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  301.11381    316.4354     171.82214   0.001921  
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  430.69774    450.37145    171.81755   0.00133345 
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  476.93894    469.56902    171.81716   0.00120659 
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  555.14085    540.82803    171.81601   0.00103489 
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  575.269      586.36748    171.81543   0.0010014 
  616.80558    603.38931    171.81524   0.00093249 
  636.62187    621.4553     171.81505   0.00090154 
  642.03783    640.63602    171.81485   0.00089907 
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  864.52974    915.52035    171.81293   0.00066693 
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  1078.54328   1084.93232   171.81215   0.00053211 
  1144.09479   1134.29239   171.81196   0.00050195 
  1213.10822   1186.66525   171.81177   0.00047403 
  1225.78715   1242.1547    171.81157   0.00046758 
  1219.05021   1300.76473   171.81138   0.00047104 
  1304.32502   1362.47373   171.81119   0.00044067 
  1290.83889   1427.17875   171.81099   0.00044629 
  1347.10965   1494.67119   171.8108    0.00042767 
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  1550.13688   1636.57036   171.81041   0.00037024 
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  1717.82051   1928.42787   171.80964   0.00033399 
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  1880.82189   2283.66964   171.80789   0.00030661 
  1993.11667   2278.14668   171.8077    0.00028875 
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  1856.82502   2243.33363   171.80731   0.00031052 
  1805.62484   2216.06804   171.80711   0.00031774 
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  1841.35157   2147.13573   171.80672   0.00031289 
  1805.91089   2107.62144   171.80653   0.00031836 
  1796.15448   2066.06075   171.80634   0.00032025 
  1808.68205   2023.38111   171.80614   0.00031808 
  1828.02908   1980.41012   171.80595   0.00031484 
  1760.39195   1937.86567   171.80575   0.00032688 
  1745.69713   1896.36554   171.80556   0.00032935 
  1738.86827   1856.40961   171.80536   0.00033062 
  1681.33765   1818.39694   171.80517   0.00034191 
  1623.34094   1782.55895   171.80497   0.0003548 
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  1599.85886   1688.75849   171.80439   0.00036027 
  1555.07482   1661.60808   171.80419   0.00037084 
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  1394.76858   1511.24033   171.80302   0.00041293 
  1320.35816   1482.92442   171.80283   0.00043567 
  1336.29784   1452.41891   171.80263   0.00043035 
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  1204.40474   1223.74771   171.80146   0.00047865 
  1224.08922   1180.94481   171.80126   0.00047206 
  1161.7167    1138.02106   171.80106   0.00049689 
  1063.25684   1095.44829   171.80087   0.00054347 
  1058.54121   1053.6075    171.80067   0.00054541 
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  1053.50758   935.40744    171.80009   0.00054499 
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  1045.38124   864.47054    171.79969   0.00054949 
  995.59133    831.6058     171.7995    0.00057736 
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  809.0416     557.06201    171.79714   0.00071078 
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  773.39907    527.88581    171.79675   0.00074614 
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  641.00093    291.69752    171.78825   0.000897  
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  563.81462    272.12831    171.78307   0.00102023 
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  581.5744     274.08624    171.78247   0.00099285 
  538.53186    275.049      171.78227   0.00106522 
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  590.03245    280.93205    171.78147   0.00097639 
  581.6144     283.01857    171.78127   0.00098565 
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  537.2922     291.2236     171.78066   0.0010743 
  542.73845    294.71996    171.78046   0.00106354 
  555.70795    298.66997    171.78026   0.00103551 
  524.33238    303.11783    171.78006   0.00109538 
  530.17158    308.1181     171.77986   0.00108337 
  530.4511     313.72449    171.77966   0.0010903 
  567.49634    319.98925    171.77946   0.00101427 
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  1437.88941   1250.14853   171.64341   0.00049414 
  1469.17643   1292.66146   171.64318   0.00048524 
  1510.77743   1337.17621   171.64295   0.000471  
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  1687.58817   1432.40127   171.6425    0.00042194 
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  2014.40277   1768.59321   171.64112   0.00035389 
  2141.19797   1831.51949   171.64089   0.0003323 
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  2665.73785   2368.51085   171.63906   0.00026659 
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  2821.16841   2614.9039    171.63814   0.00025208 
  2946.18803   2668.38282   171.63791   0.00024134 
  2993.21535   2717.57206   171.63768   0.00023735 
  3042.25844   2761.98098   171.63745   0.00023353 
  3104.71978   2801.2325    171.63722   0.00022823 
  3181.36173   2834.97083   171.63699   0.00022324 
  3188.07522   2862.90135   171.63676   0.00022254 
  3216.06083   2884.82975   171.63653   0.00022066 
  3190.76037   2900.583     171.6363    0.00022282 
  3200.62437   2910.06729   171.63607   0.00022242 
  3265.36242   2913.22697   171.63584   0.0002174 
  3213.49777   2910.06438   171.63561   0.00022055 
  3143.75299   2900.63203   171.63538   0.00022616 
  3086.617     2885.02385   171.63515   0.00023023 
  3013.91986   2863.4062    171.63492   0.00023594 
  3084.50819   2835.9651    171.63469   0.00023054 
  3061.10489   2802.97904   171.63446   0.00023206 
  2956.98299   2764.77927   171.63423   0.0002402 
  2833.99233   2721.72036   171.634     0.00025073 
  2857.96219   2674.25185   171.63377   0.0002486 
  2791.68188   2622.8164    171.63354   0.00025434 
  2719.41716   2567.94995   171.63331   0.00026093 
  2701.35736   2510.14572   171.63308   0.00026272 
  2656.9236    2449.96794   171.63285   0.00026711 
  2564.68719   2387.94527   171.63262   0.0002768 
  2488.48469   2324.5896    171.63239   0.00028532 
  2381.78869   2260.43282   171.63216   0.00029765 
  2301.31021   2195.90135   171.63193   0.00030865 
  2337.21827   2131.46625   171.6317    0.00030374 
  2209.41661   2067.48491   171.63147   0.00032105 
  2081.97389   2004.316     171.63123   0.00034089 
  2036.81007   1942.22695   171.631     0.00034852 
  1867.48677   1881.49254   171.63077   0.00038047 
  1779.88921   1822.32001   171.63054   0.00039981 
  1750.43385   1764.85513   171.63031   0.00040606 
  1701.04267   1709.2576    171.63008   0.00041755 
  1634.43179   1655.58624   171.62985   0.00043505 
  1612.76682   1603.94221   171.62962   0.00044141 
  1541.33518   1554.33171   171.62939   0.00046146 
  1533.13481   1506.80511   171.62915   0.00046294 
  1423.33783   1461.33227   171.62892   0.00049917 
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  1242.04891   1337.13158   171.62823   0.00057413 
  1199.11416   1299.68631   171.628     0.00059293 
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  1091.62269   1230.41259   171.62753   0.00065119 
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  1013.48595   1168.27553   171.62707   0.00070126 
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  974.86071    1112.80792   171.62661   0.00072689 
  964.76635    1087.44085   171.62638   0.0007343 
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  714.09584    842.22474    171.6215    0.00099607 
  736.87154    842.44142    171.62126   0.00096639 
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  851.36404    874.5794     171.61963   0.0008344 
  837.20014    883.71932    171.6194    0.00084917 
  909.90928    894.03153    171.61917   0.00077887 
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  978.28185    996.27451    171.61753   0.00072772 
  1058.29656   1014.15084   171.6173    0.00067183 
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  1164.65775   1085.90418   171.61637   0.00060825 
  1123.92665   1102.19415   171.61613   0.00063037 
  1099.19903   1117.02267   171.6159    0.00064682 
  1141.76507   1129.95004   171.61566   0.00062406 
  1142.09697   1140.56753   171.61543   0.00062265 
  1107.14239   1148.4873    171.6152    0.00064289 
  1143.50854   1153.40534   171.61496   0.00062037 
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  1180.20286   1153.41216   171.61449   0.00060262 
  1179.77333   1148.36323   171.61426   0.00060184 
  1139.31862   1140.04143   171.61403   0.00062178 
  1132.08144   1128.63584   171.61379   0.00062461 
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  1095.17486   1097.76079   171.61332   0.00064861 
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  1078.09584   990.67205    171.61215   0.00065921 
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  1002.04337   943.19772    171.61168   0.00071008 
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  811.26515    829.18657    171.61051   0.00087958 
  792.07283    808.14781    171.61027   0.00089851 
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  747.13768    768.29461    171.6098    0.00095543 
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  644.46117    697.86397    171.60886   0.00109699 
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  574.16167    639.36419    171.60792   0.00123882 
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  510.30474    591.43943    171.60698   0.00139099 
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  420.00259    528.11635    171.60533   0.00168817 
  403.67639    520.82137    171.60509   0.00175523 
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  423.10952    501.1084     171.60439   0.00166874 
  413.62577    495.20248    171.60415   0.00171704 
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  328.44258    479.25664    171.60344   0.00217101 
  334.9211     474.48521    171.60321   0.00214294 
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  349.64692    447.48419    171.60155   0.00203393 
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  329.73905    441.539      171.60108   0.00214244 
  314.67117    438.82101    171.60084   0.00225401 
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  344.08079    429.50125    171.59989   0.00206377 
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  311.28296    425.69624    171.59942   0.00227652 
  274.3532     423.99002    171.59918   0.0026043 
  255.84494    422.41009    171.59895   0.00277381 
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  306.50053    422.16876    171.59182   0.00232278 
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  262.05737    430.17228    171.59062   0.00272122 
  274.17554    432.065      171.59039   0.00260723 
  282.35219    434.05755    171.59015   0.00252807 
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  332.4991     454.0993     171.58824   0.00214849 
  336.47456    457.1013     171.588     0.00211514 
  315.59314    460.23062    171.58776   0.00225403 
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  350.0192     477.89905    171.58656   0.00202913 
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  410.9189     499.34349    171.58537   0.00172869 
  395.01711    504.14081    171.58513   0.00181888 
  408.5751     509.12043    171.58489   0.001755  
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  410.73601    519.65884    171.58441   0.00173634 
  422.54841    525.22935    171.58417   0.00168722 
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  460.3453     537.01634    171.58369   0.00155173 
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  454.91985    585.98339    171.58201   0.00157097 
  507.25961    594.09745    171.58177   0.001406  
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  1212.88929   1018.8687    171.57502   0.00058455 
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  1321.20615   1071.93992   171.57454   0.00053831 
  1358.73447   1100.13879   171.5743    0.00052261 
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  2170.24853   1768.41597   171.57019   0.00032761 
  2230.47641   1817.39262   171.56995   0.00031949 
  2313.98324   1866.77844   171.5697    0.00030723 
  2319.46277   1916.38404   171.56946   0.00030642 
  2361.17926   1965.97341   171.56922   0.00030136 
  2350.47486   2015.28427   171.56898   0.0003038 
  2411.95383   2064.03882   171.56873   0.00029488 
  2424.20274   2111.92396   171.56849   0.00029205 
  2513.57625   2158.66163   171.56825   0.00028184 
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  2733.91446   2453.23021   171.5663    0.00025993 
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  2235.50847   2174.33212   171.56144   0.00031865 
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  2226.86657   2038.049     171.5607    0.00031914 
  2088.02977   1991.17365   171.56046   0.00034118 
  2002.86291   1944.00982   171.56022   0.0003552 
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  1793.22982   1710.78867   171.55899   0.00039687 
  1770.50064   1665.83114   171.55875   0.0004011 
  1673.30051   1621.71469   171.55851   0.00042485 
  1621.52583   1578.54361   171.55826   0.00043806 
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  1542.59315   1495.32827   171.55777   0.00046213 
  1421.81048   1455.3888    171.55753   0.00050098 
  1418.29889   1416.59405   171.55728   0.00050261 
  1451.45033   1378.9918    171.55704   0.00048896 
  1392.23689   1342.57234   171.55679   0.00050941 
  1318.68233   1307.36423   171.55655   0.00053976 
  1300.41934   1273.34397   171.5563    0.00054731 
  1241.58777   1240.51602   171.55606   0.00056909 
  1174.10811   1208.87723   171.55581   0.00060489 
  1199.70169   1178.39195   171.55557   0.00059258 
  1070.10855   1149.0592    171.55532   0.00066655 
  1113.05087   1120.83779   171.55508   0.00063881 
  1087.79623   1093.72108   171.55483   0.00065332 
  1059.12622   1067.66535   171.55459   0.00067239 
  1068.9289    1042.65951   171.55434   0.00066469 
  972.80557    1018.65922   171.5541    0.00073022 
  908.29748    995.64391    171.55385   0.00078057 
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  848.04585    912.85548    171.55287   0.00084237 
  819.75966    894.32989    171.55263   0.00086899 
  787.98523    876.60783    171.55238   0.000903  
  799.95587    859.67315    171.55214   0.00088785 
  758.37143    843.48577    171.55189   0.0009442 
  734.20692    828.02455    171.55164   0.00096634 
  734.46751    813.26605    171.5514    0.00096941 
  699.91669    799.17663    171.55115   0.00100652 
  627.88647    785.73425    171.55091   0.00113205 
  688.61305    772.90745    171.55066   0.00103375 
  629.72499    760.68053    171.55042   0.00112695 
  591.37818    749.02135    171.55017   0.00120126 
  616.61406    737.91829    171.54992   0.00114986 
  562.27575    727.34313    171.54968   0.00127311 
  610.93293    717.28448    171.54943   0.0011628 
  571.55495    707.73012    171.54919   0.00124116 
  568.28248    698.66221    171.54894   0.00123837 
  546.92585    690.07635    171.54869   0.00129241 
  535.63315    681.95921    171.54845   0.00131914 
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  1005.98441   1095.33683   171.36388   0.00071051 
  1082.00787   1129.22405   171.3636    0.00065808 
  1044.47581   1164.97944   171.36332   0.0006809 
  1120.27208   1202.75678   171.36304   0.00063648 
  1158.06938   1242.7008    171.36277   0.00061509 
  1189.57936   1284.99319   171.36249   0.00059842 
  1244.9566    1329.75159   171.36221   0.00057208 
  1298.48995   1377.17986   171.36193   0.00054595 
  1269.27638   1427.50415   171.36166   0.00055866 
  1373.34377   1480.87091   171.36138   0.00051798 
  1484.34563   1537.53196   171.3611    0.00047958 
  1532.64672   1597.726     171.36082   0.00046471 
  1628.93231   1661.74598   171.36055   0.00043529 
  1643.09721   1729.78556   171.36027   0.00043157 
  1751.21711   1802.16875   171.35999   0.00040507 
  1774.52893   1879.24735   171.35971   0.00040022 
  1893.3207    1961.24825   171.35943   0.00037587 
  2050.86367   2048.55106   171.35916   0.00034628 
  2137.62198   2141.50469   171.35888   0.00033237 
  2173.67445   2240.5322    171.3586    0.00032691 
  2389.37839   2345.8846    171.35832   0.00029736 
  2542.11355   2457.99176   171.35804   0.00028   
  2534.24258   2577.22661   171.35776   0.00028104 
  2714.12108   2704.03014   171.35749   0.00026222 
  2770.7187    2838.58845   171.35721   0.00025687 
  2996.92215   2981.28656   171.35693   0.00023681 
  3133.6929    3132.46545   171.35665   0.00022676 
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  3643.76769   3637.32815   171.35582   0.00019498 
  3910.03232   3822.70149   171.35554   0.00018142 
  3972.02154   4015.88073   171.35526   0.00017908 
  4232.38613   4216.26391   171.35498   0.00016797 
  4514.70288   4422.94649   171.3547    0.00015741 
  4784.23533   4634.27405   171.35442   0.00014851 
  4925.32857   4848.54487   171.35414   0.00014419 
  5051.61068   5063.47243   171.35386   0.00014065 
  5198.22129   5276.42292   171.35358   0.00013644 
  5171.19225   5483.89207   171.35331   0.00013728 
  5453.61254   5682.34782   171.35303   0.00013001 
  5646.83233   5867.77862   171.35275   0.00012582 
  5744.20053   6036.0718    171.35247   0.0001239 
  5878.93865   6182.79647   171.35219   0.00012083 
  6061.98496   6304.05725   171.35191   0.00011714 
  6066.30958   6396.35574   171.35163   0.00011717 
  6119.43889   6456.75313   171.35135   0.00011609 
  5987.28386   6483.41052   171.35107   0.00011887 
  6172.27543   6475.50426   171.35079   0.0001151 
  6195.04928   6433.31707   171.35051   0.0001145 
  6143.34838   6358.3456    171.35023   0.00011555 
  6147.41563   6253.01268   171.34995   0.00011565 
  6154.05818   6120.48475   171.34967   0.00011541 
  5955.80484   5964.7545    171.34939   0.00011926 
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  5660.36939   5600.15218   171.34884   0.00012558 
  5443.05696   5399.49729   171.34856   0.00013057 
  5205.63542   5192.00378   171.34828   0.00013641 
  5074.56389   4980.97199   171.348     0.00013993 
  4925.47464   4769.36633   171.34772   0.00014427 
  4661.78469   4559.5354    171.34744   0.00015221 
  4470.86534   4353.74917   171.34716   0.00015895 
  4381.59831   4153.44549   171.34688   0.0001621 
  4031.68092   3959.6854    171.3466    0.00017627 
  3949.19304   3773.54312   171.34632   0.00017956 
  3663.36205   3595.4537    171.34604   0.00019392 
  3483.31626   3425.73599   171.34576   0.00020405 
  3346.42319   3264.43156   171.34548   0.00021256 
  3187.00493   3111.72549   171.34519   0.00022277 
  3023.10919   2967.39804   171.34491   0.00023461 
  2829.10618   2831.24658   171.34463   0.00025075 
  2745.78055   2702.92857   171.34435   0.00025867 
  2574.23328   2582.29918   171.34407   0.00027681 
  2405.74806   2468.94545   171.34379   0.00029476 
  2225.82162   2362.45453   171.34351   0.00031796 
  2167.87128   2262.60095   171.34323   0.00032784 
  2041.88724   2168.96257   171.34295   0.00034898 
  2095.86776   2081.18673   171.34267   0.00033811 
  1969.49813   1998.88001   171.34239   0.0003607 
  1845.36058   1921.81183   171.34211   0.00038487 
  1817.97121   1849.61264   171.34183   0.00039078 
  1597.72429   1781.93473   171.34155   0.00044501 
  1509.25912   1718.57116   171.34127   0.00047069 
  1492.9204    1659.20815   171.34099   0.0004761 
  1433.27407   1603.58766   171.3407    0.0004958 
  1406.49552   1551.43465   171.34042   0.00050323 
  1241.92672   1502.58839   171.34014   0.00057397 
  1241.15008   1456.80471   171.33986   0.00057361 
  1165.18619   1413.85988   171.33958   0.0006109 
  1122.00062   1373.62252   171.3393    0.00063472 
  1113.41592   1335.8966    171.33902   0.00063758 
  1121.60186   1300.52243   171.33874   0.00063492 
  1110.18495   1267.33627   171.33845   0.00064111 
  1024.13037   1236.23878   171.33817   0.00069395 
  1016.02483   1207.08712   171.33789   0.00069846 
  989.84029    1179.76531   171.33761   0.00071767 
  947.22411    1154.14682   171.33733   0.00075371 
  920.85866    1130.17069   171.33705   0.00077289 
  917.80637    1107.72836   171.33677   0.00077147 
  869.68416    1086.72267   171.33648   0.00081997 
  864.01763    1067.10347   171.3362    0.00082272 
  883.38149    1048.78787   171.33592   0.0008054 
  817.22029    1031.70968   171.33564   0.00086941 
  823.3697     1015.79993   171.33536   0.00086113 
  803.83652    1001.02466   171.33507   0.00088228 
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  803.15908    974.65403    171.33451   0.00088659 
  849.98234    962.95735    171.33423   0.0008388 
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  759.98053    933.44409    171.33338   0.00093825 
  800.36282    925.35098    171.3331    0.000884  
  783.91459    918.08336    171.33282   0.00090046 
  783.46139    911.61715    171.33254   0.00090463 
  800.15835    905.91752    171.33225   0.00088643 
  809.55214    900.98252    171.33197   0.00087529 
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  826.69676    887.89728    171.32943   0.00085482 
  863.214      889.658      171.32915   0.0008201 
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  810.28851    894.95161    171.32858   0.00087404 
  800.60952    898.45354    171.3283    0.00088636 
  838.12865    902.50419    171.32801   0.00084915 
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  919.16048    912.18784    171.32745   0.00076988 
  884.67       917.76858    171.32716   0.00080271 
  905.72959    923.82256    171.32688   0.00077944 
  915.60037    930.31763    171.3266    0.0007728 
  933.42252    937.22583    171.32631   0.00075932 
  912.62792    944.51331    171.32603   0.00077978 
  906.2172     952.15024    171.32575   0.00078867 
  927.85512    960.09596    171.32546   0.00076802 
  928.80128    968.31564    171.32518   0.00076776 
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  925.78522    985.38928    171.32461   0.00076867 
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  1039.92352   1002.99906   171.32405   0.00068227 
  1012.88536   1011.87376   171.32376   0.00070329 
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  1078.33967   1029.49864   171.3232    0.00065858 
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  1019.50865   1046.55552   171.32263   0.00070062 
  1011.50772   1054.73349   171.32234   0.00070184 
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  1046.89074   1070.06172   171.32178   0.00068127 
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  1022.39688   1099.7718    171.32036   0.0006974 
  1046.13646   1103.79641   171.32007   0.00067875 
  1060.9056    1107.05985   171.31979   0.00066751 
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  1011.03784   1111.88306   171.31893   0.00070346 
  1067.63455   1111.71444   171.31865   0.00066816 
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  1057.98369   1108.56765   171.31808   0.00067039 
  1069.84828   1105.55912   171.3178    0.00066449 
  1021.6752    1101.58593   171.31751   0.00069682 
  984.79622    1096.65709   171.31723   0.00072313 
  1037.90304   1090.78128   171.31694   0.00068086 
  1019.01378   1083.98283   171.31666   0.00069806 
  1030.66519   1076.28674   171.31637   0.00069135 
  940.71504    1067.72843   171.31609   0.00075982 
  993.81809    1058.35515   171.3158    0.00071121 
  922.94796    1048.21002   171.31552   0.00076805 
  977.36754    1037.34961   171.31523   0.00072536 
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  912.76209    1001.04131   171.31438   0.00077939 
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  904.93068    974.35664    171.31381   0.00078278 
  925.87515    960.46214    171.31352   0.00076966 
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  728.08068    772.13069    171.30981   0.00097376 
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  592.68777    625.72528    171.30638   0.00119756 
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  539.08275    512.84212    171.30265   0.00132082 
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  433.27621    492.67908    171.30179   0.00164047 
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  418.54829    452.62844    171.29978   0.00169516 
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  428.42177    442.77849    171.2992    0.00167941 
  409.40042    438.09406    171.29892   0.001744  
  394.48758    433.56083    171.29863   0.00181184 
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  379.84044    424.94097    171.29805   0.00187083 
  418.56929    420.8426     171.29777   0.00168625 
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  365.24216    389.61295    171.29518   0.00196221 
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  343.69873    342.47144    171.28796   0.00206486 
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  352.16151    338.571      171.2868    0.0019843 
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  320.14906    294.63993    171.27607   0.00221915 
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  342.30466    290.77863    171.27519   0.00206429 
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  293.58254    285.98787    171.27403   0.00244301 
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  300.88813    283.7524     171.27344   0.0023687 
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  303.2485     281.62461    171.27286   0.00236734 
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  327.03864    278.631      171.27199   0.00219351 
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  299.72555    274.99468    171.27082   0.00235967 
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  300.02969    273.32008    171.27024   0.00239562 
  328.50937    272.51692    171.26994   0.00216991 
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  327.68953    270.97636    171.26936   0.00216311 
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  309.12161    269.52008    171.26878   0.0023065 
  298.18895    268.8223     171.26848   0.00238224 
  306.25794    268.14376    171.26819   0.00232127 
  306.96458    267.48439    171.2679    0.00231067 
  284.59734    266.84432    171.26761   0.00247608 
  308.41334    266.22156    171.26732   0.00230052 
  317.63831    265.61678    171.26702   0.00223333 
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  325.4606     281.0467     171.21968   0.002183  
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  352.72182    308.70056    171.21428   0.002011  
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  320.92172    312.32375    171.21368   0.00223316 
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  399.73706    433.0476     171.19922   0.00176724 
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  417.74059    455.87859    171.1977    0.00170922 
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  709.54165    792.1404     171.18404   0.00100173 
  714.9931     815.64336    171.18373   0.00098994 
  747.7096     840.56984    171.18343   0.00095269 
  810.10135    867.0156     171.18312   0.00087817 
  892.0163     895.06307    171.18282   0.00079718 
  906.50836    924.8158     171.18251   0.00078259 
  939.78459    956.32395    171.18221   0.00075624 
  989.59355    989.68989    171.1819    0.00071557 
  1019.18938   1025.01923   171.1816    0.00069453 
  1039.56553   1062.34779   171.18129   0.00068357 
  1098.14227   1101.76953   171.18099   0.00064818 
  1185.94462   1143.34666   171.18068   0.00059952 
  1270.99179   1187.18069   171.18038   0.00056029 
  1269.1745    1233.19598   171.18007   0.00055865 
  1324.34985   1281.44924   171.17977   0.00053664 
  1392.63191   1331.94555   171.17946   0.00051178 
  1467.48552   1384.55996   171.17916   0.00048442 
  1585.46864   1439.20317   171.17885   0.00044744 
  1645.00011   1495.70628   171.17855   0.0004309 
  1715.16237   1553.86518   171.17824   0.00041372 
  1799.70965   1613.29174   171.17794   0.00039424 
  1923.59496   1673.61644   171.17763   0.00036868 
  1850.37643   1734.33859   171.17733   0.00038393 
  2003.37817   1794.89377   171.17702   0.00035384 
  2053.79323   1854.5067    171.17671   0.00034637 
  2050.98497   1912.41498   171.17641   0.00034712 
  2173.50612   1967.76828   171.1761    0.00032693 
  2244.11261   2019.55205   171.1758    0.0003168 
  2318.77633   2066.81849   171.17549   0.00030664 
  2347.84942   2108.5868    171.17519   0.00030196 
  2447.618     2143.94148   171.17488   0.00028972 
  2425.05089   2171.99981   171.17457   0.00029225 
  2453.83131   2192.08436   171.17427   0.00028975 
  2500.57737   2203.6839    171.17396   0.00028368 
  2466.7446    2206.48668   171.17365   0.00028666 
  2405.81646   2200.44172   171.17335   0.00029506 
  2409.78737   2185.72906   171.17304   0.0002943 
  2389.21045   2162.74075   171.17274   0.00029733 
  2389.87193   2132.11879   171.17243   0.00029655 
  2330.67898   2094.62601   171.17212   0.00030428 
  2328.7096    2051.15595   171.17182   0.0003048 
  2280.41607   2002.63996   171.17151   0.0003116 
  2136.68365   1950.12662   171.1712    0.00033245 
  2116.64993   1894.55495   171.1709    0.00033591 
  2109.69247   1836.80746   171.17059   0.00033718 
  2052.54999   1777.79904   171.17028   0.00034537 
  2024.15058   1718.24661   171.16998   0.00035042 
  1943.42676   1658.80163   171.16967   0.00036562 
  1822.32494   1599.97843   171.16936   0.0003914 
  1798.03476   1542.30243   171.16906   0.00039453 
  1687.00299   1486.09638   171.16875   0.00042182 
  1602.2466    1431.60495   171.16844   0.00044544 
  1644.22572   1379.10001   171.16814   0.00043296 
  1468.428     1328.68919   171.16783   0.00048316 
  1461.94312   1280.45838   171.16752   0.00048466 
  1432.32192   1234.42917   171.16722   0.00049505 
  1394.24319   1190.66636   171.16691   0.00050851 
  1305.34123   1149.12305   171.1666    0.00054433 
  1270.46123   1109.7572    171.16629   0.00055875 
  1122.57768   1072.49075   171.16599   0.00063334 
  1114.58633   1037.30245   171.16568   0.00063602 
  1032.95193   1004.09087   171.16537   0.00068671 
  1051.9629    972.75448    171.16507   0.00067621 
  972.50651    943.24751    171.16476   0.00073094 
  902.36861    915.46328    171.16445   0.00078742 
  859.49461    889.31459    171.16414   0.0008294 
  861.30963    864.70101    171.16384   0.00082496 
  817.70339    841.57134    171.16353   0.00086995 
  779.75891    819.82759    171.16322   0.00091072 
  732.6883     799.37994    171.16291   0.0009679 
  804.37706    780.18057    171.16261   0.00088052 
  703.0755     762.12322    171.1623    0.00100782 
  718.77733    745.18444    171.16199   0.00099292 
  666.38563    729.26837    171.16168   0.00106816 
  640.56752    714.3367     171.16137   0.0011095 
  614.08162    700.32101    171.16107   0.00115553 
  549.59821    687.16866    171.16076   0.00129555 
  564.07232    674.82124    171.16045   0.00125928 
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  557.24275    652.40084    171.15983   0.00127967 
  513.00033    642.22665    171.15953   0.00138044 
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  517.81353    623.78952    171.15891   0.00138185 
  543.48246    615.45199    171.1586    0.001313  
  491.75316    607.65095    171.15829   0.00144625 
  480.19549    600.3719     171.15798   0.00147851 
  513.98394    593.58079    171.15768   0.0013786 
  488.94763    587.24862    171.15737   0.00145971 
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  449.13446    575.89682    171.15675   0.00158124 
  486.85191    570.82948    171.15644   0.00145575 
  463.03902    566.13893    171.15613   0.00154298 
  462.61144    561.8169     171.15582   0.00153597 
  418.35105    557.84292    171.15552   0.00169552 
  425.08048    554.20173    171.15521   0.00167715 
  436.30093    550.87633    171.1549    0.0016303 
  446.53875    547.86225    171.15459   0.00159624 
  414.12424    545.142      171.15428   0.00171159 
  421.66386    542.70229    171.15397   0.00168741 
  470.74205    540.53934    171.15366   0.00150209 
  435.53951    538.64077    171.15335   0.00163177 
  374.40085    536.99863    171.15304   0.00189563 
  404.18806    535.59764    171.15274   0.00175114 
  399.66816    534.43933    171.15243   0.00177852 
  409.2004     533.5104     171.15212   0.00174092 
  445.75631    532.80343    171.15181   0.00159156 
  427.95623    532.31629    171.1515    0.00165619 
  415.16513    532.04189    171.15119   0.00170797 
  434.9164     531.97178    171.15088   0.00162581 
  451.83358    532.09979    171.15057   0.00157049 
  414.69471    532.42619    171.15026   0.00172211 
  433.57056    532.94158    171.14995   0.00162082 
  418.28208    533.64331    171.14964   0.00171369 
  433.80814    534.52537    171.14933   0.00164369 
  413.00054    535.58953    171.14902   0.00171767 
  426.8957     536.82816    171.14871   0.00165022 
  404.3781     538.24163    171.1484    0.00175581 
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  470.01308    541.57849    171.14778   0.00151293 
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  453.76659    545.58924    171.14716   0.00156032 
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  456.19002    550.28091    171.14654   0.00154921 
  479.98376    552.88255    171.14623   0.0014832 
  457.32152    555.66061    171.14592   0.00155256 
  468.05973    558.61889    171.14561   0.00151654 
  469.65791    561.75809    171.1453    0.00150806 
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  469.5052     568.60319    171.14468   0.00151847 
  473.08021    572.32354    171.14437   0.00150276 
  492.75523    576.24816    171.14406   0.00144406 
  500.58909    580.38489    171.14375   0.00142398 
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  548.13638    604.57641    171.1422    0.00129615 
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  501.54772    622.24479    171.14127   0.00142606 
  603.5019     628.72545    171.14096   0.00117997 
  562.11041    635.52357    171.14065   0.00126698 
  594.46384    642.65086    171.14033   0.00119537 
  571.00846    650.12646    171.14002   0.00124601 
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  640.55572    666.16175    171.1394    0.00110606 
  611.87303    674.7603     171.13909   0.00116589 
  635.80767    683.76157    171.13878   0.00111939 
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  663.79666    703.05622    171.13816   0.00107435 
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  707.23445    724.20729    171.13753   0.0009983 
  722.73584    735.52606    171.13722   0.00097967 
  701.99274    747.37214    171.13691   0.00101036 
  747.9943     759.77607    171.1366    0.00095154 
  721.95641    772.75143    171.13629   0.0009837 
  758.71506    786.33209    171.13598   0.00093213 
  761.03375    800.54809    171.13567   0.00093199 
  759.43123    815.4179     171.13535   0.00093765 
  836.64395    830.98037    171.13504   0.00085068 
  805.13266    847.26609    171.13473   0.00088446 
  923.68052    864.31834    171.13442   0.00076831 
  904.46151    882.15771    171.13411   0.00078498 
  888.35146    900.82784    171.1338    0.0007972 
  958.31119    920.37149    171.13348   0.00074114 
  988.20835    940.83073    171.13317   0.00071978 
  986.74675    962.23929    171.13286   0.00072009 
  1042.6288    984.64592    171.13255   0.00068364 
  1029.86305   1008.10847   171.13224   0.00069537 
  1128.59351   1032.65395   171.13192   0.00062854 
  1171.37106   1058.34021   171.13161   0.00060511 
  1149.00199   1085.21752   171.1313    0.00062178 
  1217.9986    1113.35243   171.13099   0.00058564 
  1221.72721   1142.77109   171.13067   0.00058081 
  1228.16687   1173.53717   171.13036   0.0005789 
  1343.12539   1205.71939   171.13005   0.00052742 
  1343.31762   1239.33882   171.12974   0.00052994 
  1446.8148    1274.46437   171.12943   0.00049008 
  1441.51465   1311.1422    171.12911   0.00049241 
  1530.16359   1349.43692   171.1288    0.0004625 
  1620.07108   1389.35609   171.12849   0.00043796 
  1684.77291   1430.95255   171.12818   0.00042139 
  1685.58782   1474.2632    171.12786   0.00042147 
  1672.27995   1519.30854   171.12755   0.00042476 
  1800.74474   1566.08208   171.12724   0.00039462 
  1759.22822   1614.59272   171.12692   0.00040457 
  1869.21184   1664.84615   171.12661   0.00037847 
  1936.64733   1716.76155   171.1263    0.00036604 
  2041.25002   1770.30435   171.12599   0.0003477 
  2085.21289   1825.39039   171.12567   0.00034001 
  2047.93851   1881.94237   171.12536   0.00034611 
  2181.194     1939.76594   171.12505   0.00032571 
  2185.94459   1998.71239   171.12473   0.00032478 
  2352.71641   2058.59547   171.12442   0.00030157 
  2306.31736   2119.10569   171.12411   0.00030851 
  2376.98922   2179.97958   171.12379   0.00029896 
  2461.96259   2240.87576   171.12348   0.00028876 
  2591.16014   2301.43266   171.12317   0.00027381 
  2530.69287   2361.17114   171.12285   0.00028127 
  2647.60482   2419.65196   171.12254   0.00026812 
  2680.06218   2476.3792    171.12223   0.00026489 
  2755.3716    2530.80744   171.12191   0.00025701 
  2781.4966    2582.38204   171.1216    0.00025529 
  2830.44488   2630.55935   171.12129   0.00025116 
  3011.49729   2674.80007   171.12097   0.00023572 
  2909.16943   2714.54863   171.12066   0.00024445 
  2946.32316   2749.34878   171.12035   0.00024104 
  3033.8888    2778.75261   171.12003   0.00023403 
  2916.40384   2802.42134   171.11972   0.00024356 
  2911.45072   2820.07769   171.1194    0.00024321 
  2898.03031   2831.56254   171.11909   0.00024491 
  3006.39286   2836.79168   171.11878   0.00023597 
  2939.55881   2835.81836   171.11846   0.00024185 
  3081.2428    2828.77799   171.11815   0.00023053 
  3051.3971    2815.90458   171.11783   0.00023292 
  2958.00055   2797.47788   171.11752   0.00024   
  2902.95811   2773.91524   171.11721   0.00024536 
  2998.48874   2745.62834   171.11689   0.00023678 
  2885.3695    2713.0531    171.11658   0.00024588 
  2766.09242   2676.67849   171.11626   0.00025677 
  2754.22819   2637.00044   171.11595   0.00025735 
  2695.16945   2594.48424   171.11563   0.00026315 
  2701.7733    2549.55786   171.11532   0.00026323 
  2582.65717   2502.72599   171.11501   0.00027527 
  2598.33915   2454.38113   171.11469   0.00027281 
  2594.95489   2404.92576   171.11438   0.00027373 
  2542.65414   2354.70547   171.11406   0.00027892 
  2357.40198   2304.12792   171.11375   0.00030147 
  2301.65276   2253.49088   171.11343   0.00030869 
  2245.04719   2203.07718   171.11312   0.0003162 
  2247.66807   2153.21634   171.1128    0.00031496 
  2222.08046   2104.14335   171.11249   0.00031894 
  2176.90992   2056.07402   171.11217   0.00032566 
  2085.87936   2009.21007   171.11186   0.00033937 
  2031.65629   1963.77636   171.11154   0.00034785 
  1951.92965   1919.9136    171.11123   0.00036267 
  1999.7894    1877.76055   171.11091   0.00035355 
  1918.25929   1837.44514   171.1106    0.0003701 
  1824.5213    1799.07742   171.11028   0.0003913 
  1858.28763   1762.72904   171.10997   0.00038149 
  1840.57296   1728.46351   171.10965   0.00038424 
  1753.18874   1696.36338   171.10934   0.00040537 
  1761.41516   1666.45389   171.10902   0.0004818 
  1732.15137   1638.75898   171.10871   0.00049098 
  1583.644     1613.29666   171.10839   0.00053866 
  1551.13624   1590.09715   171.10808   0.00054736 
  1605.24581   1569.13691   171.10776   0.00052724 
  1489.95321   1550.40452   171.10745   0.00057086 
  1503.50806   1533.88626   171.10713   0.00056767 
  1489.09037   1519.52887   171.10681   0.0005716 
  1443.88461   1507.25311   171.1065    0.00058776 
  1461.0437    1496.96375   171.10618   0.00058099 
  1376.03617   1488.53426   171.10587   0.00061846 
  1386.48616   1481.7789    171.10555   0.00061269 
  1383.27096   1476.44237   171.10524   0.000613  
  1349.47477   1472.22205   171.10492   0.0006264 
  1359.17464   1468.73831   171.1046    0.0006223 
  1324.87397   1465.52046   171.10429   0.00063835 
  1270.37984   1462.06062   171.10397   0.00066965 
  1250.51056   1457.82263   171.10366   0.00067997 
  1264.34165   1452.26485   171.10334   0.00067192 
  1238.66409   1444.9151    171.10302   0.00068523 
  1233.47307   1435.41129   171.10271   0.00068739 
  1238.619     1423.55334   171.10239   0.00068793 
  1234.77875   1409.31287   171.10207   0.00068876 
  1169.49703   1392.831     171.10176   0.00072947 
  1161.35491   1374.39777   171.10144   0.00073402 
  1123.28271   1354.37426   171.10113   0.00075953 
  1161.19526   1333.18946   171.10081   0.00073065 
  1140.64083   1311.24903   171.10049   0.00074436 
  1138.85592   1288.93008   171.10018   0.00074389 
  1078.86882   1266.53715   171.09986   0.00078598 
  1107.1891    1244.3367    171.09954   0.00076485 
  1069.43087   1222.51329   171.09923   0.0007951 
  1103.28442   1201.19705   171.09891   0.00077031 
  1083.70675   1180.49499   171.09859   0.00078571 
  1050.04707   1160.45832   171.09828   0.00080899 
  996.79815    1141.13443   171.09796   0.00085441 
  1041.33039   1122.53166   171.09764   0.00081714 
  1053.98132   1104.67154   171.09733   0.00079913 
  967.4222     1087.55344   171.09701   0.00087651 
  949.10259    1071.17984   171.09669   0.00089797 
  966.08617    1055.55714   171.09637   0.00088478 
  990.74697    1040.67646   171.09606   0.00086011 
  925.29125    1026.5484    171.09574   0.00091524 
  890.71841    1013.16251   171.09542   0.00095439 
  927.55086    1000.52596   171.09511   0.00091261 
  950.29129    988.63626    171.09479   0.00089129 
  941.31678    977.50366    171.09447   0.00090532 
  925.14407    967.1226     171.09415   0.0009179 
  901.93435    957.49739    171.09384   0.00094218 
  908.95069    948.62969    171.09352   0.0009351 
  918.4483     940.52109    171.0932    0.00092926 
  930.56891    933.17618    171.09288   0.00091896 
  921.36231    926.58711    171.09257   0.00092577 
  880.06326    920.77007    171.09225   0.00096683 
  857.28803    915.71352    171.09193   0.00099526 
  886.22446    911.42018    171.09161   0.00096106 
  926.78286    907.88912    171.0913    0.00091742 
  889.87465    905.1268     171.09098   0.00095979 
  936.41399    903.12671    171.09066   0.00090754 
  898.02428    901.88607    171.09034   0.00094743 
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  871.72763    901.6911     171.08971   0.00097287 
  864.13302    902.72548    171.08939   0.00098304 
  914.57155    904.50972    171.08907   0.00092918 
  914.86673    907.0439     171.08875   0.00093161 
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  956.10116    914.31795    171.08811   0.00089144 
  915.71973    919.04308    171.0878    0.00093106 
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  1001.14886   952.97003    171.0862    0.00084844 
  1000.61271   961.67438    171.08589   0.0008491 
  966.16798    970.95789    171.08557   0.0008821 
  963.43665    980.79089    171.08525   0.00088723 
  1019.35323   991.13657    171.08493   0.0008316 
  1050.41222   1001.94687   171.08461   0.00080945 
  1037.63038   1013.18917   171.08429   0.00082139 
  1015.79501   1024.81493   171.08397   0.00083889 
  1053.75707   1036.76723   171.08366   0.00081263 
  1023.95302   1048.99878   171.08334   0.00083626 
  1121.47011   1061.45722   171.08302   0.00075843 
  1099.19132   1074.0856    171.0827    0.0007729 
  1134.30985   1086.80988   171.08238   0.00074669 
  1139.61882   1099.57054   171.08206   0.00074746 
  1097.42046   1112.29519   171.08174   0.00077741 
  1154.56745   1124.91147   171.08142   0.00073889 
  1158.9469    1137.31552   171.0811    0.00073674 
  1167.04635   1149.42223   171.08078   0.00072809 
  1148.56491   1161.12801   171.08046   0.00073939 
  1178.45602   1172.29346   171.08015   0.00071938 
  1204.33895   1182.78763   171.07983   0.00070638 
  1151.49431   1192.4599    171.07951   0.00074121 
  1192.03646   1201.14814   171.07919   0.00071367 
  1139.66314   1208.65154   171.07887   0.00074824 
  1237.15882   1214.78271   171.07855   0.0006846 
  1170.01583   1219.35715   171.07823   0.00072825 
  1161.02346   1222.16306   171.07791   0.00073424 
  1132.45951   1223.02443   171.07759   0.00075277 
  1212.2132    1221.78451   171.07727   0.00070088 
  1142.1815    1218.32216   171.07695   0.00074633 
  1198.96543   1212.54782   171.07663   0.00071027 
  1162.22511   1204.42815   171.07631   0.00073216 
  1171.26761   1193.99761   171.07599   0.00072349 
  1144.12017   1181.33028   171.07567   0.0007433 
  1112.82875   1166.56504   171.07535   0.00076426 
  1108.71632   1149.8807    171.07503   0.00076483 
  1108.10092   1131.50103   171.07471   0.00076492 
  1089.3308    1111.68191   171.07439   0.00078048 
  1072.78945   1090.68131   171.07407   0.00079362 
  1062.44378   1068.76971   171.07375   0.00080248 
  1032.95894   1046.20596   171.07343   0.00082401 
  1012.6159    1023.25461   171.07311   0.00083797 
  991.75737    1000.12868   171.07279   0.00085751 
  969.534      977.03264    171.07247   0.00087952 
  974.21552    954.15647    171.07215   0.00087   
  948.0181     931.63917    171.07183   0.00089156 
  957.73497    909.6018     171.07151   0.00088684 
  929.76924    888.13661    171.07119   0.00091212 
  887.57143    867.33215    171.07087   0.0009581 
  850.55627    847.22771    171.07055   0.00100171 
  847.46368    827.86643    171.07022   0.00100323 
  809.94489    809.25631    171.0699    0.00105762 
  825.40423    791.41939    171.06958   0.00103166 
  794.0912     774.34183    171.06926   0.00106753 
  775.19539    758.01016    171.06894   0.0010955 
  749.2391     742.41613    171.06862   0.00112733 
  744.90566    727.52647    171.0683    0.00113754 
  744.89505    713.31289    171.06798   0.00114048 
  704.22652    699.74135    171.06766   0.00120887 
  712.70195    686.78731    171.06734   0.00119872 
  769.60714    674.40739    171.06702   0.0011052 
  737.7107     662.56703    171.06669   0.0011525 
  707.05226    651.23669    171.06637   0.00120161 
  678.20034    640.37664    171.06605   0.00125894 
  635.10796    629.95194    171.06573   0.0013448 
  624.00573    619.92855    171.06541   0.00135897 
  644.40004    610.28097    171.06509   0.00131539 
  654.18661    600.97338    171.06477   0.00129411 
  638.43827    591.9825     171.06444   0.00132861 
  618.74966    583.27783    171.06412   0.00137639 
  588.90555    574.84148    171.0638    0.00144175 
  559.25754    566.64858    171.06348   0.00151617 
  565.45883    558.68113    171.06316   0.00150781 
  531.82869    550.92565    171.06284   0.00160562 
  547.00858    543.36512    171.06251   0.00154554 
  498.63754    535.98791    171.06219   0.00169949 
  535.25289    528.78344    171.06187   0.00158802 
  507.90371    521.74598    171.06155   0.00167961 
  527.46721    514.86569    171.06123   0.0016151 
  498.00406    508.14385    171.06091   0.00170413 
  522.92045    501.56658    171.06058   0.00161175 
  478.77501    495.13598    171.06026   0.00176619 
  477.77389    488.85012    171.05994   0.00177511 
  460.89884    482.70603    171.05962   0.00184889 
  501.52164    476.68455    171.05929   0.00170975 
  505.68042    470.82197    171.05897   0.0016822 
  489.03235    465.10107    171.05865   0.00173604 
  502.13268    459.51829    171.05833   0.00170379 
  481.99354    454.07469    171.05801   0.00176927 
  494.00482    448.76829    171.05768   0.00172042 
  477.31756    443.59927    171.05736   0.00178927 
  452.70426    438.56732    171.05704   0.00187797 
  445.75042    433.6689     171.05672   0.00191895 
  441.66264    428.90456    171.05639   0.0019358 
  453.11125    424.27165    171.05607   0.00187683 
  427.85585    419.7691     171.05575   0.00199395 
  469.77743    415.39335    171.05543   0.00180505 
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  1081.34789   1243.64482   170.94078   0.00078764 
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  2035.11385   1841.26531   170.84018   0.00041734 
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  2470.76231   2307.30128   170.83737   0.00034436 
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  4020.74075   4133.30295   170.82928   0.0002113 
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  3909.82368   4192.01964   170.82858   0.00021789 
  4038.74773   4203.93096   170.82822   0.0002109 
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  4005.35389   4191.43202   170.82752   0.00021307 
  4090.27129   4167.24879   170.82717   0.00020801 
  4093.05333   4131.69562   170.82681   0.00020822 
  4040.24457   4085.46295   170.82646   0.00021113 
  4020.20252   4029.53385   170.82611   0.00021219 
  3907.86076   3964.93186   170.82576   0.00021825 
  3927.40752   3892.80722   170.8254    0.00021622 
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  3862.00546   3552.67475   170.82399   0.0002198 
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  3402.04388   3087.78439   170.82223   0.00025032 
  3428.37045   2997.06197   170.82187   0.00024817 
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  1920.68029   1743.48517   170.81515   0.00044312 
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  1650.20363   1519.43339   170.81303   0.00051601 
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  1158.32333   1169.04855   170.80735   0.00073632 
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  1088.05921   1131.18815   170.80629   0.00077981 
  1110.66558   1119.95928   170.80593   0.00076532 
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  1009.84622   1072.69383   170.80416   0.00084221 
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  783.5878     878.4047     170.79169   0.00108513 
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  456.65256    518.76446    170.25198   0.002127  
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  470.10495    516.39903    170.25115   0.00206228 
  472.5835     515.10103    170.25073   0.00205744 
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  363.69034    378.8211     170.22806   0.002687  
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  346.5173     373.47704    170.22722   0.00281058 
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  324.40137    340.9828     170.22132   0.003004  
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  381.4361     385.56075    168.56447   0.002949  
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
