data_prednicarbate
_pd_block_id  2019-04-19T14:27|prednicarbate|ButlerZachary|APS11BM
_audit_creation_method  "created in GSAS-II"
_audit_creation_date  2019-04-19T14:27
_audit_author_name  "Butler, Zachary"
_audit_update_record
   "2019-04-19T14:27  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  2019-04-19T14:27
_pd_calc_method  "Rietveld Refinement"
_computing_structure_refinement
   "GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)"
_refine_ls_number_parameters  129
_refine_ls_goodness_of_fit_all  1.466

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs  0.09027
_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 prednicarbate follows
_pd_phase_name  prednicarbate
_cell_length_a  7.699904(25)
_cell_length_b  10.75725(3)
_cell_length_c  31.36008(11)
_cell_angle_alpha  90
_cell_angle_beta   90
_cell_angle_gamma  90
_cell_volume  2597.550(12)
_exptl_crystal_density_diffrn  1.2493
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  "P 21 21 21"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2+x,1/2-y,-z
     3  -x,1/2+y,1/2-z
     4  1/2-x,-y,1/2+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    0.4769(6)   0.8119(7)   -0.11624(19) 1.000      Uiso 0.0562(9)  4   
O2     O    0.4770(7)   0.7435(5)   -0.14889(17) 1.000      Uiso 0.0562     4   
C3     C    0.6355(5)   0.8700(8)   -0.10041(25) 1.000      Uiso 0.0562     4   
H4     H    0.75693     0.80104     -0.10824    1.000      Uiso 0.074      4   
C5     C    0.3176(5)   0.8453(6)   -0.09540(22) 1.000      Uiso 0.0562     4   
C6     C    0.6321(4)   0.9498(6)   -0.06806(14) 1.000      Uiso 0.0562     4   
H7     H    0.74931     0.98444     -0.06125    1.000      Uiso 0.074      4   
H8     H    0.19764     0.82155     -0.11864    1.000      Uiso 0.074      4   
C9     C    0.3083(4)   0.9355(4)   -0.06605(13) 1.000      Uiso 0.0562     4   
C10    C    0.4680(4)   0.9979(3)   -0.04803(9) 1.000      Uiso 0.0562     4   
C11    C    0.4584(9)   1.1381(4)   -0.05838(18) 1.000      Uiso 0.0562     4   
H12    H    0.38737     1.18212     -0.03277    1.000      Uiso 0.074      4   
H13    H    0.56315     1.17166     -0.06930    1.000      Uiso 0.074      4   
H14    H    0.35080     1.14241     -0.08714    1.000      Uiso 0.074      4   
C15    C    0.4686(4)   0.9687(4)   0.00125(9)  1.000      Uiso 0.0562     4   
H16    H    0.46082     0.85993     0.00326     1.000      Uiso 0.074      4   
C17    C    0.2977(5)   1.0113(4)   0.02281(10) 1.000      Uiso 0.0562     4   
H18    H    0.29609     1.12080     0.01681     1.000      Uiso 0.074      4   
C19    C    0.1420(6)   0.9475(6)   0.00225(14) 1.000      Uiso 0.0562     4   
H20    H    0.01667     1.03356     0.00711     1.000      Uiso 0.074      4   
H21    H    0.08718     0.88141     0.01154     1.000      Uiso 0.074      4   
C22    C    0.1391(5)   0.9699(5)   -0.04545(15) 1.000      Uiso 0.0562     4   
H23    H    0.09881     1.05032     -0.06269    1.000      Uiso 0.074      4   
H24    H    0.03318     0.89403     -0.05994    1.000      Uiso 0.074      4   
C25    C    0.6362(4)   1.0071(4)   0.02457(10) 1.000      Uiso 0.0562     4   
H26    H    0.73961     0.95105     0.01212     1.000      Uiso 0.074      4   
C27    C    0.3046(5)   0.9828(4)   0.07042(10) 1.000      Uiso 0.0562     4   
C28    C    0.6265(5)   0.9889(5)   0.07275(11) 1.000      Uiso 0.0562     4   
H29    H    0.61884     0.88607     0.07884     1.000      Uiso 0.074      4   
H30    H    0.73665     1.02332     0.08602     1.000      Uiso 0.074      4   
C31    C    0.4608(4)   1.04043(28) 0.09333(9)  1.000      Uiso 0.0562     4   
O32    O    0.6839(7)   1.1318(5)   0.01485(17) 1.000      Uiso 0.0562     4   
H33    H    0.57337     1.16196     -0.00187    1.000      Uiso 0.074      4   
C34    C    0.4576(9)   1.1829(4)   0.09237(18) 1.000      Uiso 0.0562     4   
H35    H    0.38457     1.23175     0.06871     1.000      Uiso 0.074      4   
H36    H    0.59653     1.22246     0.08538     1.000      Uiso 0.074      4   
H37    H    0.43110     1.22459     0.12325     1.000      Uiso 0.074      4   
C38    C    0.4222(5)   0.9963(3)   0.13970(9)  1.000      Uiso 0.0562     4   
C39    C    0.2266(6)   1.0153(6)   0.14457(13) 1.000      Uiso 0.0562     4   
H40    H    0.15032     0.98316     0.16266     1.000      Uiso 0.074      4   
H41    H    0.20946     1.13896     0.15403     1.000      Uiso 0.074      4   
H42    H    0.30773     0.88878     0.06989     1.000      Uiso 0.074      4   
C43    C    0.1504(5)   1.0181(8)   0.09914(15) 1.000      Uiso 0.0562     4   
H44    H    0.09252     1.11785     0.08743     1.000      Uiso 0.074      4   
H45    H    0.04076     0.96375     0.09801     1.000      Uiso 0.074      4   
O46    O    0.4643(7)   0.8642(4)   0.13914(11) 1.000      Uiso 0.0654(10) 4   
C47    C    0.4453(16)  0.8021(4)   0.17528(14) 1.000      Uiso 0.0654     4   
O48    O    0.4098(9)   0.8453(5)   0.20949(17) 1.000      Uiso 0.0654     4   
O49    O    0.4690(10)  0.6824(4)   0.16645(12) 1.000      Uiso 0.0654     4   
C50    C    0.4771(15)  0.6002(6)   0.20261(17) 1.000      Uiso 0.0654     4   
H51    H    0.30928     0.56460     0.20244     1.000      Uiso 0.085      4   
H52    H    0.49752     0.62791     0.22918     1.000      Uiso 0.085      4   
C53    C    0.5127(14)  0.4835(7)   0.18675(25) 1.000      Uiso 0.0654     4   
H54    H    0.68583     0.49943     0.18081     1.000      Uiso 0.085      4   
H55    H    0.50029     0.43171     0.15836     1.000      Uiso 0.085      4   
H56    H    0.55296     0.40672     0.21244     1.000      Uiso 0.085      4   
C57    C    0.5337(5)   1.0623(4)   0.17338(14) 1.000      Uiso 0.0654     4   
O58    O    0.4791(6)   1.1520(5)   0.19231(17) 1.000      Uiso 0.0654     4   
C59    C    0.7129(6)   1.0087(4)   0.18190(21) 1.000      Uiso 0.0654     4   
H60    H    0.77324     1.00033     0.14505     1.000      Uiso 0.085      4   
H61    H    0.69883     0.89985     0.18557     1.000      Uiso 0.085      4   
O62    O    0.8121(6)   1.0851(5)   0.20976(14) 1.000      Uiso 0.0654     4   
C63    C    0.8665(14)  1.1912(6)   0.19323(16) 1.000      Uiso 0.0654     4   
O64    O    0.8594(9)   1.2203(5)   0.15495(17) 1.000      Uiso 0.0654     4   
C65    C    0.9590(14)  1.2636(8)   0.22686(21) 1.000      Uiso 0.0654     4   
H66    H    1.01440     1.19387     0.25024     1.000      Uiso 0.085      4   
H67    H    0.84158     1.30122     0.25005     1.000      Uiso 0.085      4   
C68    C    1.0478(12)  1.3740(8)   0.20750(26) 1.000      Uiso 0.0654     4   
H69    H    1.06208     1.34489     0.17608     1.000      Uiso 0.085      4   
H70    H    1.19208     1.33932     0.22151     1.000      Uiso 0.085      4   
H71    H    1.02019     1.44565     0.21838     1.000      Uiso 0.085      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  C    108
  H    144
  O    32

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "C27 H36 O8"
_chemical_formula_weight  488.58

# 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     O2     1.261(4)     1_555    1_555 yes
  C1     C3     1.4587(28)   1_555    1_555 yes
  C1     C5     1.4362(30)   1_555    1_555 yes
  O2     C1     1.261(4)     1_555    1_555 yes
  C3     C1     1.4587(28)   1_555    1_555 yes
  C3     H4     1.218(5)     1_555    1_555 yes
  C3     C6     1.3290(22)   1_555    1_555 yes
  H4     C3     1.218(5)     1_555    1_555 yes
  C5     C1     1.4362(30)   1_555    1_555 yes
  C5     H8     1.204(5)     1_555    1_555 yes
  C5     C9     1.3390(19)   1_555    1_555 yes
  C6     C3     1.3290(22)   1_555    1_555 yes
  C6     H7     1.000(4)     1_555    1_555 yes
  C6     C10    1.5030(19)   1_555    1_555 yes
  H7     C6     1.000(4)     1_555    1_555 yes
  H8     C5     1.204(5)     1_555    1_555 yes
  C9     C5     1.3390(19)   1_555    1_555 yes
  C9     C10    1.5103(14)   1_555    1_555 yes
  C9     C22    1.5010(22)   1_555    1_555 yes
  C10    C6     1.5030(19)   1_555    1_555 yes
  C10    C9     1.5103(14)   1_555    1_555 yes
  C10    C11    1.5454(24)   1_555    1_555 yes
  C10    C15    1.5769(13)   1_555    1_555 yes
  C11    C10    1.5454(24)   1_555    1_555 yes
  C11    H12    1.081(7)     1_555    1_555 yes
  C11    H13    0.947(6)     1_555    1_555 yes
  C11    H14    1.225(6)     1_555    1_555 yes
  H12    C11    1.081(7)     1_555    1_555 yes
  H13    C11    0.947(6)     1_555    1_555 yes
  H14    C11    1.225(6)     1_555    1_555 yes
  C15    C10    1.5769(13)   1_555    1_555 yes
  C15    H16    1.174(4)     1_555    1_555 yes
  C15    C17    1.5484(19)   1_555    1_555 yes
  C15    C25    1.5395(23)   1_555    1_555 yes
  H16    C15    1.174(4)     1_555    1_555 yes
  C17    C15    1.5484(19)   1_555    1_555 yes
  C17    H18    1.193(4)     1_555    1_555 yes
  C17    C19    1.5240(26)   1_555    1_555 yes
  C17    C27    1.5251(24)   1_555    1_555 yes
  H18    C17    1.193(4)     1_555    1_555 yes
  C19    C17    1.5240(26)   1_555    1_555 yes
  C19    H20    1.346(6)     1_555    1_555 yes
  C19    H21    0.877(5)     1_555    1_555 yes
  C19    C22    1.5154(30)   1_555    1_555 yes
  H20    C19    1.346(6)     1_555    1_555 yes
  H21    C19    0.877(5)     1_555    1_555 yes
  C22    C9     1.5010(22)   1_555    1_555 yes
  C22    C19    1.5154(30)   1_555    1_555 yes
  C22    H23    1.066(5)     1_555    1_555 yes
  C22    H24    1.240(5)     1_555    1_555 yes
  H23    C22    1.066(5)     1_555    1_555 yes
  H24    C22    1.240(5)     1_555    1_555 yes
  C25    C15    1.5395(23)   1_555    1_555 yes
  C25    H26    1.072(4)     1_555    1_555 yes
  C25    C28    1.5252(20)   1_555    1_555 yes
  C25    O32    1.4241(28)   1_555    1_555 yes
  H26    C25    1.072(4)     1_555    1_555 yes
  C27    C17    1.5251(24)   1_555    1_555 yes
  C27    C31    1.5321(23)   1_555    1_555 yes
  C27    H42    1.011(4)     1_555    1_555 yes
  C27    C43    1.5378(28)   1_555    1_555 yes
  C28    C25    1.5252(20)   1_555    1_555 yes
  C28    H29    1.124(6)     1_555    1_555 yes
  C28    H30    1.014(4)     1_555    1_555 yes
  C28    C31    1.5339(23)   1_555    1_555 yes
  H29    C28    1.124(6)     1_555    1_555 yes
  H30    C28    1.014(4)     1_555    1_555 yes
  C31    C27    1.5321(23)   1_555    1_555 yes
  C31    C28    1.5339(23)   1_555    1_555 yes
  C31    C34    1.5327(28)   1_555    1_555 yes
  C31    C38    1.5583(13)   1_555    1_555 yes
  O32    C25    1.4241(28)   1_555    1_555 yes
  O32    H33    1.051(5)     1_555    1_555 yes
  H33    O32    1.051(5)     1_555    1_555 yes
  C34    C31    1.5327(28)   1_555    1_555 yes
  C34    H35    1.069(6)     1_555    1_555 yes
  C34    H36    1.172(6)     1_555    1_555 yes
  C34    H37    1.087(6)     1_555    1_555 yes
  H35    C34    1.069(6)     1_555    1_555 yes
  H36    C34    1.172(6)     1_555    1_555 yes
  H37    C34    1.087(6)     1_555    1_555 yes
  C38    C31    1.5583(13)   1_555    1_555 yes
  C38    C39    1.5277(24)   1_555    1_555 yes
  C38    O46    1.4582(17)   1_555    1_555 yes
  C38    C57    1.5352(24)   1_555    1_555 yes
  C39    C38    1.5277(24)   1_555    1_555 yes
  C39    H40    0.886(4)     1_555    1_555 yes
  C39    H41    1.369(6)     1_555    1_555 yes
  C39    C43    1.541(4)     1_555    1_555 yes
  H40    C39    0.886(4)     1_555    1_555 yes
  H41    C39    1.369(6)     1_555    1_555 yes
  H42    C27    1.011(4)     1_555    1_555 yes
  C43    C27    1.5378(28)   1_555    1_555 yes
  C43    C39    1.541(4)     1_555    1_555 yes
  C43    H44    1.219(8)     1_555    1_555 yes
  C43    H45    1.028(6)     1_555    1_555 yes
  H44    C43    1.219(8)     1_555    1_555 yes
  H45    C43    1.028(6)     1_555    1_555 yes
  O46    C38    1.4582(17)   1_555    1_555 yes
  O46    C47    1.3237(30)   1_555    1_555 yes
  C47    O46    1.3237(30)   1_555    1_555 yes
  C47    O48    1.201(4)     1_555    1_555 yes
  C47    O49    1.329(3)     1_555    1_555 yes
  O48    C47    1.201(4)     1_555    1_555 yes
  O49    C47    1.329(3)     1_555    1_555 yes
  O49    C50    1.439(4)     1_555    1_555 yes
  C50    O49    1.439(4)     1_555    1_555 yes
  C50    H51    1.348(12)    1_555    1_555 yes
  C50    H52    0.899(6)     1_555    1_555 yes
  C50    C53    1.377(8)     1_555    1_555 yes
  H51    C50    1.348(12)    1_555    1_555 yes
  H52    C50    0.899(6)     1_555    1_555 yes
  C53    C50    1.377(8)     1_555    1_555 yes
  C53    H54    1.357(10)    1_555    1_555 yes
  C53    H55    1.055(8)     1_555    1_555 yes
  C53    H56    1.195(8)     1_555    1_555 yes
  H54    C53    1.357(10)    1_555    1_555 yes
  H55    C53    1.055(8)     1_555    1_555 yes
  H56    C53    1.195(8)     1_555    1_555 yes
  C57    C38    1.5352(24)   1_555    1_555 yes
  C57    O58    1.2088(24)   1_555    1_555 yes
  C57    C59    1.5192(29)   1_555    1_555 yes
  O58    C57    1.2088(24)   1_555    1_555 yes
  C59    C57    1.5192(29)   1_555    1_555 yes
  C59    H60    1.249(7)     1_555    1_555 yes
  C59    H61    1.181(5)     1_555    1_555 yes
  C59    O62    1.4227(30)   1_555    1_555 yes
  H60    C59    1.249(7)     1_555    1_555 yes
  H61    C59    1.181(5)     1_555    1_555 yes
  O62    C59    1.4227(30)   1_555    1_555 yes
  O62    C63    1.321(4)     1_555    1_555 yes
  C63    O62    1.321(4)     1_555    1_555 yes
  C63    O64    1.242(4)     1_555    1_555 yes
  C63    C65    1.492(5)     1_555    1_555 yes
  O64    C63    1.242(4)     1_555    1_555 yes
  C65    C63    1.492(5)     1_555    1_555 yes
  C65    H66    1.133(8)     1_555    1_555 yes
  C65    H67    1.229(11)    1_555    1_555 yes
  C65    C68    1.498(6)     1_555    1_555 yes
  H66    C65    1.133(8)     1_555    1_555 yes
  H67    C65    1.229(11)    1_555    1_555 yes
  C68    C65    1.498(6)     1_555    1_555 yes
  C68    H69    1.040(8)     1_555    1_555 yes
  C68    H70    1.251(9)     1_555    1_555 yes
  C68    H71    0.870(9)     1_555    1_555 yes
  H69    C68    1.040(8)     1_555    1_555 yes
  H70    C68    1.251(9)     1_555    1_555 yes
  H71    C68    0.870(9)     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
  O2     C1     C3     121.75(18)    1_555  1_555    1_555 yes
  O2     C1     C5     121.06(17)    1_555  1_555    1_555 yes
  C3     C1     C5     116.94(11)    1_555  1_555    1_555 yes
  C1     C3     H4     108.2(4)      1_555  1_555    1_555 yes
  C1     C3     C6     121.32(11)    1_555  1_555    1_555 yes
  H4     C3     C6     124.2(5)      1_555  1_555    1_555 yes
  C1     C5     H8     109.1(4)      1_555  1_555    1_555 yes
  C1     C5     C9     122.65(11)    1_555  1_555    1_555 yes
  H8     C5     C9     122.0(4)      1_555  1_555    1_555 yes
  C3     C6     H7     112.69(31)    1_555  1_555    1_555 yes
  C3     C6     C10    123.92(14)    1_555  1_555    1_555 yes
  H7     C6     C10    122.8(4)      1_555  1_555    1_555 yes
  C5     C9     C10    122.40(9)     1_555  1_555    1_555 yes
  C5     C9     C22    121.37(14)    1_555  1_555    1_555 yes
  C10    C9     C22    115.86(10)    1_555  1_555    1_555 yes
  C6     C10    C9     112.02(11)    1_555  1_555    1_555 yes
  C6     C10    C11    106.75(27)    1_555  1_555    1_555 yes
  C9     C10    C11    108.44(17)    1_555  1_555    1_555 yes
  C10    C11    H12    107.2(3)      1_555  1_555    1_555 yes
  C10    C11    H13    114.0(5)      1_555  1_555    1_555 yes
  H12    C11    H13    122.2(5)      1_555  1_555    1_555 yes
  C10    C11    H14    102.9(3)      1_555  1_555    1_555 yes
  H12    C11    H14    100.8(5)      1_555  1_555    1_555 yes
  H13    C11    H14    107.2(5)      1_555  1_555    1_555 yes
  H16    C15    C17    103.18(26)    1_555  1_555    1_555 yes
  H16    C15    C25    106.51(29)    1_555  1_555    1_555 yes
  C17    C15    C25    115.21(22)    1_555  1_555    1_555 yes
  C15    C17    H18    103.39(30)    1_555  1_555    1_555 yes
  C15    C17    C19    110.53(21)    1_555  1_555    1_555 yes
  H18    C17    C19    111.7(3)      1_555  1_555    1_555 yes
  C15    C17    C27    109.77(18)    1_555  1_555    1_555 yes
  H18    C17    C27    110.69(26)    1_555  1_555    1_555 yes
  C19    C17    C27    110.56(19)    1_555  1_555    1_555 yes
  C17    C19    H20    101.9(4)      1_555  1_555    1_555 yes
  C17    C19    H21    127.1(4)      1_555  1_555    1_555 yes
  H20    C19    H21    100.1(4)      1_555  1_555    1_555 yes
  C17    C19    C22    110.98(21)    1_555  1_555    1_555 yes
  H20    C19    C22    89.5(3)       1_555  1_555    1_555 yes
  H21    C19    C22    116.7(5)      1_555  1_555    1_555 yes
  C9     C22    C19    111.88(23)    1_555  1_555    1_555 yes
  C9     C22    H23    103.5(4)      1_555  1_555    1_555 yes
  C19    C22    H23    129.3(5)      1_555  1_555    1_555 yes
  C9     C22    H24    104.53(26)    1_555  1_555    1_555 yes
  C19    C22    H24    105.5(4)      1_555  1_555    1_555 yes
  H23    C22    H24    99.05(29)     1_555  1_555    1_555 yes
  C15    C25    H26    107.41(31)    1_555  1_555    1_555 yes
  C15    C25    C28    113.29(16)    1_555  1_555    1_555 yes
  H26    C25    C28    108.97(28)    1_555  1_555    1_555 yes
  C15    C25    O32    111.54(25)    1_555  1_555    1_555 yes
  H26    C25    O32    105.1(4)      1_555  1_555    1_555 yes
  C28    C25    O32    110.18(26)    1_555  1_555    1_555 yes
  C17    C27    C31    113.90(15)    1_555  1_555    1_555 yes
  C17    C27    H42    100.70(26)    1_555  1_555    1_555 yes
  C31    C27    H42    113.19(30)    1_555  1_555    1_555 yes
  C17    C27    C43    119.78(19)    1_555  1_555    1_555 yes
  C31    C27    C43    103.36(17)    1_555  1_555    1_555 yes
  H42    C27    C43    106.0(4)      1_555  1_555    1_555 yes
  C25    C28    H29    107.3(3)      1_555  1_555    1_555 yes
  C25    C28    H30    108.62(29)    1_555  1_555    1_555 yes
  H29    C28    H30    109.5(3)      1_555  1_555    1_555 yes
  C25    C28    C31    114.28(16)    1_555  1_555    1_555 yes
  H29    C28    C31    103.88(26)    1_555  1_555    1_555 yes
  H30    C28    C31    113.0(4)      1_555  1_555    1_555 yes
  C27    C31    C28    108.03(12)    1_555  1_555    1_555 yes
  C27    C31    C34    112.52(21)    1_555  1_555    1_555 yes
  C28    C31    C34    111.48(17)    1_555  1_555    1_555 yes
  C27    C31    C38    99.48(10)     1_555  1_555    1_555 yes
  C28    C31    C38    116.19(10)    1_555  1_555    1_555 yes
  C34    C31    C38    108.64(19)    1_555  1_555    1_555 yes
  C25    O32    H33    100.9(4)      1_555  1_555    1_555 yes
  C31    C34    H35    120.9(4)      1_555  1_555    1_555 yes
  C31    C34    H36    110.6(4)      1_555  1_555    1_555 yes
  H35    C34    H36    99.9(4)       1_555  1_555    1_555 yes
  C31    C34    H37    113.5(4)      1_555  1_555    1_555 yes
  H35    C34    H37    108.5(5)      1_555  1_555    1_555 yes
  H36    C34    H37    100.8(5)      1_555  1_555    1_555 yes
  C31    C38    C39    103.92(12)    1_555  1_555    1_555 yes
  C31    C38    O46    104.08(19)    1_555  1_555    1_555 yes
  C39    C38    O46    110.55(16)    1_555  1_555    1_555 yes
  C31    C38    C57    113.25(14)    1_555  1_555    1_555 yes
  C39    C38    C57    114.89(20)    1_555  1_555    1_555 yes
  O46    C38    C57    109.54(13)    1_555  1_555    1_555 yes
  C38    C39    H40    131.7(4)      1_555  1_555    1_555 yes
  C38    C39    H41    104.3(3)      1_555  1_555    1_555 yes
  H40    C39    H41    100.2(4)      1_555  1_555    1_555 yes
  C38    C39    C43    106.57(14)    1_555  1_555    1_555 yes
  H40    C39    C43    110.3(5)      1_555  1_555    1_555 yes
  H41    C39    C43    98.3(5)       1_555  1_555    1_555 yes
  C27    C43    C39    104.07(17)    1_555  1_555    1_555 yes
  C27    C43    H44    108.9(4)      1_555  1_555    1_555 yes
  C39    C43    H44    115.8(6)      1_555  1_555    1_555 yes
  C27    C43    H45    118.3(5)      1_555  1_555    1_555 yes
  C39    C43    H45    109.5(5)      1_555  1_555    1_555 yes
  H44    C43    H45    100.9(4)      1_555  1_555    1_555 yes
  C38    O46    C47    117.19(22)    1_555  1_555    1_555 yes
  O46    C47    O48    126.50(26)    1_555  1_555    1_555 yes
  O46    C47    O49    107.16(28)    1_555  1_555    1_555 yes
  O48    C47    O49    126.32(25)    1_555  1_555    1_555 yes
  C47    O49    C50    115.91(25)    1_555  1_555    1_555 yes
  O49    C50    H51    97.5(8)       1_555  1_555    1_555 yes
  O49    C50    H52    122.3(6)      1_555  1_555    1_555 yes
  H51    C50    H52    105.4(8)      1_555  1_555    1_555 yes
  O49    C50    C53    106.5(4)      1_555  1_555    1_555 yes
  H51    C50    C53    86.0(8)       1_555  1_555    1_555 yes
  H52    C50    C53    127.0(8)      1_555  1_555    1_555 yes
  C50    C53    H54    97.5(9)       1_555  1_555    1_555 yes
  C50    C53    H55    140.2(8)      1_555  1_555    1_555 yes
  H54    C53    H55    92.3(7)       1_555  1_555    1_555 yes
  C50    C53    H56    116.0(7)      1_555  1_555    1_555 yes
  H54    C53    H56    85.7(6)       1_555  1_555    1_555 yes
  H55    C53    H56    103.1(6)      1_555  1_555    1_555 yes
  C38    C57    O58    120.82(14)    1_555  1_555    1_555 yes
  C38    C57    C59    116.96(16)    1_555  1_555    1_555 yes
  O58    C57    C59    122.22(17)    1_555  1_555    1_555 yes
  C57    C59    H60    101.7(4)      1_555  1_555    1_555 yes
  C57    C59    H61    108.1(4)      1_555  1_555    1_555 yes
  H60    C59    H61    93.05(30)     1_555  1_555    1_555 yes
  C57    C59    O62    112.09(17)    1_555  1_555    1_555 yes
  H60    C59    O62    114.2(5)      1_555  1_555    1_555 yes
  H61    C59    O62    124.2(4)      1_555  1_555    1_555 yes
  C59    O62    C63    115.39(28)    1_555  1_555    1_555 yes
  O62    C63    O64    125.63(30)    1_555  1_555    1_555 yes
  O62    C63    C65    108.96(29)    1_555  1_555    1_555 yes
  O64    C63    C65    125.0(4)      1_555  1_555    1_555 yes
  C63    C65    H66    106.9(7)      1_555  1_555    1_555 yes
  C63    C65    H67    103.8(9)      1_555  1_555    1_555 yes
  H66    C65    H67    96.4(5)       1_555  1_555    1_555 yes
  C63    C65    C68    110.2(5)      1_555  1_555    1_555 yes
  H66    C65    C68    128.0(9)      1_555  1_555    1_555 yes
  H67    C65    C68    108.4(8)      1_555  1_555    1_555 yes
  C65    C68    H69    101.2(7)      1_555  1_555    1_555 yes
  C65    C68    H70    91.6(7)       1_555  1_555    1_555 yes
  H69    C68    H70    98.6(7)       1_555  1_555    1_555 yes
  C65    C68    H71    115.6(9)      1_555  1_555    1_555 yes
  H69    C68    H71    131.6(9)      1_555  1_555    1_555 yes
  H70    C68    H71    110.1(8)      1_555  1_555    1_555 yes

# Difference density results
_refine_diff_density_max  0.559
_refine_diff_density_min  -0.488
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 2
    Coefficients:  0:0:C(2,0) = -0.024(5); 0:0:C(2,2) = -0.032(4); 
;
_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
    1.144(28), 1.000, 
  Microstrain, "generalized" model (10^6^ * delta Q/Q)
  parameters: S400, S040, S004, S220, S202, S022, G/L mix
    215.629, 88.824, 0.333, 278.896, 111.256, 11.385, 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  0.41283
_refine_ls_R_F_factor        0.12884
_refine_ls_R_Fsqd_factor     0.10150
_pd_proc_ls_prof_R_factor     0.07398
_pd_proc_ls_prof_wR_factor    0.08882
_gsas_proc_ls_prof_R_B_factor   0.08235
_gsas_proc_ls_prof_wR_B_factor  0.10117
_pd_proc_ls_prof_wR_expected  0.06177
_diffrn_radiation_probe  x-ray
_diffrn_radiation_polarisn_ratio  0.9900
_pd_proc_ls_background_function
;
Background function: "chebyschev" function with 6 terms:
    160.9(4), -104.1(12), -213(5), 495(6), 278(5), -508(7), 
  Background peak parameters: pos, int, sig, gam:
    5.250(9), 5.68(11)e5, 1.56(3)e4, 0.100, 
;
_diffrn_ambient_temperature  295
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
_reflns_number_total  1460
_reflns_limit_h_min  2
_reflns_limit_h_max  2
_reflns_limit_k_min  10
_reflns_limit_k_max  10
_reflns_limit_l_min  1
_reflns_limit_l_max  1
_reflns_d_resolution_low    15.680
_reflns_d_resolution_high   1.035

# POWDER DATA TABLE
_pd_meas_2theta_range_min  0.50000
_pd_meas_2theta_range_max  49.99654
_pd_meas_2theta_range_inc  0.00100
_pd_meas_number_of_points  49575

loop_
   _pd_meas_intensity_total
   _pd_calc_intensity_total
   _pd_proc_intensity_bkg_calc
   _pd_proc_ls_weight
  703.35457    0            0           0         
  728.70654    0            0           0         
  731.84882    0            0           0         
  718.03135    0            0           0         
  725.23942    0            0           0         
  688.90917    0            0           0         
  732.92164    0            0           0         
  707.24647    0            0           0         
  704.1159     0            0           0         
  688.84681    0            0           0         
  711.44467    0            0           0         
  723.26055    0            0           0         
  707.06122    0            0           0         
  745.60487    0            0           0         
  739.42228    0            0           0         
  676.46541    0            0           0         
  681.92102    0            0           0         
  681.49609    0            0           0         
  653.7206     0            0           0         
  673.86218    0            0           0         
  724.48158    0            0           0         
  684.23633    0            0           0         
  676.73306    0            0           0         
  709.53877    0            0           0         
  675.03385    0            0           0         
  694.60083    0            0           0         
  673.2106     0            0           0         
  680.92573    0            0           0         
  735.7342     0            0           0         
  662.57624    0            0           0         
  669.80073    0            0           0         
  659.28714    0            0           0         
  673.56198    0            0           0         
  613.08256    0            0           0         
  604.59637    0            0           0         
  616.18947    0            0           0         
  622.23426    0            0           0         
  643.98944    0            0           0         
  650.15019    0            0           0         
  675.56138    0            0           0         
  673.10925    0            0           0         
  618.53971    0            0           0         
  613.33348    0            0           0         
  635.18397    0            0           0         
  685.56768    0            0           0         
  656.15205    0            0           0         
  610.13112    0            0           0         
  627.98733    0            0           0         
  668.57152    0            0           0         
  644.24354    0            0           0         
  583.82507    0            0           0         
  619.08811    0            0           0         
  641.27316    0            0           0         
  617.32541    0            0           0         
  585.32787    0            0           0         
  580.24856    0            0           0         
  653.56276    0            0           0         
  553.02258    0            0           0         
  585.37168    0            0           0         
  555.36934    0            0           0         
  632.47764    0            0           0         
  643.32341    0            0           0         
  630.42894    0            0           0         
  612.3595     0            0           0         
  599.38964    0            0           0         
  607.88514    0            0           0         
  593.03615    0            0           0         
  647.26317    0            0           0         
  592.76657    0            0           0         
  648.93548    0            0           0         
  664.73757    0            0           0         
  648.1976     0            0           0         
  550.6617     0            0           0         
  595.92959    0            0           0         
  641.28959    0            0           0         
  621.71068    0            0           0         
  615.38402    0            0           0         
  638.10834    0            0           0         
  587.5627     0            0           0         
  617.98173    0            0           0         
  624.73526    0            0           0         
  572.91272    0            0           0         
  599.97598    0            0           0         
  577.55901    0            0           0         
  539.61608    0            0           0         
  589.94341    0            0           0         
  571.1747     0            0           0         
  567.79815    0            0           0         
  630.97083    0            0           0         
  560.56261    0            0           0         
  547.7331     0            0           0         
  553.78635    0            0           0         
  567.26146    0            0           0         
  567.29679    0            0           0         
  624.52436    0            0           0         
  600.92855    0            0           0         
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  5430.27265   6160.13161   182.55345   0.00010384 
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  10175.75198  11221.06425  182.50136   0.00005624 
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  18380.36195  16584.66709  182.39829   0.00003092 
  16822.95321  14486.55     182.37277   0.000034  
  13191.5127   11730.91444  182.34731   0.00004378 
  9867.12254   8955.42938   182.32196   0.00005848 
  6463.05004   6539.10703   182.2967    0.0000902 
  4629.5253    4641.79259   182.27153   0.00012297 
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  765.03724    687.46615    182.04909   0.00073888 
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  213.19718    215.98048    181.06863   0.002759  
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  195.50107    183.48487    179.19018   0.00281187 
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  191.45053    183.35995    179.15906   0.00291722 
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  144.48609    182.87504    179.01429   0.0038674 
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  191.97251    182.78974    178.97765   0.00289193 
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  176.48095    182.77153    178.968     0.00319635 
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  143.9822     182.74359    178.94985   0.0038352 
  167.58208    182.7384     178.94554   0.00322632 
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  164.50673    182.72724    178.93316   0.00339823 
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  125.35997    182.73158    178.90426   0.00451602 
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  161.22524    182.87724    178.86795   0.00368848 
  176.09157    182.89559    178.86604   0.00333282 
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  179.68136    182.93598    178.86252   0.00321819 
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  160.8249     183.12044    178.8531    0.00352687 
  161.9429     183.15292    178.85213   0.00340882 
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  184.38491    183.58401    178.84751   0.003033  
  152.37187    183.63968    178.84753   0.00363187 
  177.37532    183.69813    178.84768   0.00310697 
  135.05911    183.75945    178.84791   0.0041453 
  184.42419    183.82377    178.84824   0.0029557 
  180.26834    183.89126    178.84864   0.00305972 
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  207.21619    184.28273    178.85211   0.00260916 
  199.29934    184.37332    178.85309   0.00275767 
  225.138      184.46857    178.85416   0.00250622 
  185.44495    184.56871    178.85529   0.00301163 
  135.71326    184.67418    178.85654   0.00422477 
  163.89404    184.78526    178.85789   0.00337794 
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  217.50146    185.2934     178.86418   0.0026489 
  171.79282    185.43867    178.86598   0.00340068 
  160.45762    185.59234    178.86787   0.00355524 
  184.88464    185.75503    178.86986   0.00306527 
  203.59953    185.92735    178.87195   0.00280081 
  196.05245    186.11016    178.87412   0.00290537 
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  180.33763    186.51045    178.87872   0.00331822 
  169.75597    186.72995    178.88117   0.0033942 
  187.71022    186.96382    178.88372   0.00304857 
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  190.93548    188.3979     178.89782   0.00305362 
  203.38363    188.75022    178.90092   0.00290468 
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  194.07654    189.98119    178.91077   0.00292301 
  189.50484    190.46031    178.91424   0.00291916 
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  184.03132    191.54685    178.92143   0.00312647 
  194.10838    192.16458    178.92518   0.00288854 
  212.3586     192.84007    178.92902   0.00263635 
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  197.60161    195.29643    178.94107   0.00287617 
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  144.628      197.40108    178.94957   0.00384498 
  190.99085    198.63697    178.95397   0.00300537 
  200.88777    200.0222     178.95844   0.00276701 
  179.97919    201.5814     178.96302   0.00308114 
  207.52351    203.34436    178.96769   0.002677  
  189.32467    205.34932    178.97245   0.00293426 
  208.08551    207.64181    178.97729   0.00272561 
  185.90337    210.27838    178.98224   0.00296906 
  225.96613    213.33284    178.98728   0.00241209 
  202.49217    216.89658    178.99241   0.00280805 
  212.99021    221.08751    178.9976    0.00255979 
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  226.48083    232.06035    179.00833   0.00247119 
  230.00739    239.41363    179.01383   0.00242156 
  264.93492    248.74977    179.01942   0.00207643 
  259.02935    261.27582    179.02509   0.00216735 
  268.08452    279.43225    179.03087   0.00209495 
  325.27722    308.00048    179.03673   0.00173255 
  334.93996    355.47196    179.04268   0.00165812 
  440.60086    435.103      179.04873   0.00125479 
  474.46662    564.15787    179.05488   0.00116459 
  621.96073    760.05428    179.06112   0.00091524 
  806.42061    1032.24505   179.06743   0.00071479 
  1108.98913   1372.01865   179.07384   0.00051262 
  1522.04629   1742.90489   179.08034   0.00036888 
  2071.0218    2072.18895   179.08696   0.00027195 
  2296.74939   2257.29008   179.09365   0.00024783 
  2561.53208   2219.05245   179.10044   0.00022286 
  2424.58843   1975.28372   179.10731   0.00023828 
  2069.39519   1622.29399   179.11428   0.00027418 
  1505.977     1255.48255   179.12133   0.0003824 
  1124.0423    935.30844    179.12849   0.00051745 
  730.56355    688.33094    179.13574   0.0007954 
  488.61431    515.93813    179.14308   0.00119019 
  440.11339    405.10464    179.15049   0.00132029 
  378.51427    337.8231     179.15802   0.00151842 
  348.02698    297.81404    179.16562   0.00164766 
  315.74294    273.44285    179.17333   0.0018048 
  261.70054    257.58666    179.18114   0.00218073 
  261.64734    246.36993    179.18903   0.00220257 
  244.21682    237.85264    179.19702   0.00228556 
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  234.47443    225.51975    179.21322   0.00242886 
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  232.41932    213.70142    179.23828   0.00239337 
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  235.13938    208.43869    179.25543   0.00230807 
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  185.39872    199.12279    179.30911   0.003034  
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  213.4795     195.79712    179.34671   0.00264345 
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  183.86949    191.22831    179.70031   0.003117  
  173.72876    191.35106    179.71288   0.0033166 
  197.17955    191.48545    179.72552   0.00289771 
  212.56216    191.63156    179.73824   0.00265048 
  190.56011    191.78959    179.75109   0.00292632 
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  178.32964    194.74839    179.91217   0.00311075 
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  174.15015    197.1826     179.9976    0.003203  
  176.17322    197.6727     180.01216   0.00320085 
  197.48933    198.19096    180.02683   0.00284073 
  188.02172    198.73925    180.04156   0.00296207 
  162.06191    199.31947    180.05639   0.00342202 
  198.443      199.93407    180.07132   0.00286673 
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  263.44444    228.831      180.40562   0.00220534 
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  270.05796    285.96572    180.59665   0.00205969 
  270.50074    295.99166    180.61455   0.00207222 
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  348.57479    321.22876    180.65064   0.00159632 
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  411.46496    383.38776    180.70544   0.00135814 
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  454.07277    466.6091     180.74243   0.00123466 
  583.83777    536.47614    180.76105   0.000942  
  643.45342    636.77248    180.77978   0.0008558 
  753.39201    776.9842     180.79857   0.00074842 
  877.99787    964.25086    180.81747   0.00062065 
  1097.18885   1200.3476    180.83646   0.000503  
  1350.28456   1478.20305   180.85552   0.00040825 
  1674.69399   1778.53592   180.8747    0.00033326 
  2167.21186   2069.46532   180.89396   0.00025591 
  2544.32063   2323.03401   180.9133    0.00021461 
  2813.7181    2553.88663   180.93275   0.00019635 
  2807.57226   2829.13302   180.95224   0.00019889 
  3043.90591   3222.16056   180.97186   0.00018328 
  3365.37744   3766.0216    180.99157   0.00016532 
  3746.82321   4429.36989   181.01137   0.00015087 
  4426.26311   5101.6549    181.03124   0.00012676 
  4981.04784   5589.03058   181.05122   0.00011351 
  5330.81486   5677.85982   181.07129   0.00010546 
  5400.13851   5293.62411   181.09144   0.00010482 
  4818.86102   4567.42909   181.11167   0.00011719 
  3917.34364   3709.45004   181.132     0.00014561 
  2888.35098   2881.79315   181.15243   0.00020111 
  2164.83159   2172.89462   181.17295   0.00026536 
  1598.42004   1616.61279   181.19352   0.00036004 
  1272.57549   1210.02017   181.21421   0.00045555 
  994.23296    928.92632    181.23499   0.00057943 
  863.21096    741.85636    181.25587   0.00066484 
  768.83094    618.99091    181.27683   0.00074808 
  656.41783    536.94649    181.29786   0.00087317 
  557.04064    479.85383    181.319     0.00104684 
  479.19544    437.90516    181.34023   0.0012081 
  417.97985    405.4254     181.36153   0.00138352 
  419.5317     379.26819    181.38293   0.00139759 
  402.14687    357.63727    181.40444   0.00142636 
  402.40796    339.42698    181.42602   0.00143745 
  316.84982    323.91963    181.44767   0.00183041 
  373.16496    310.59552    181.46943   0.00151171 
  364.50626    299.06597    181.49127   0.00157304 
  283.14959    289.01911    181.51322   0.00199805 
  270.40841    280.21494    181.53525   0.00207788 
  247.08437    272.4604     181.55737   0.00225116 
  293.47469    265.59268    181.57958   0.00182953 
  289.97981    259.48382    181.60186   0.00187628 
  276.61633    254.02832    181.62423   0.00198385 
  248.81678    249.13437    181.6467    0.00218549 
  245.12797    244.7289     181.66927   0.00226745 
  257.13265    240.75057    181.69192   0.00218947 
  251.88975    237.14436    181.71465   0.00215521 
  233.9352     233.8666     181.73747   0.00237908 
  249.7506     230.87944    181.76038   0.00221353 
  198.99059    228.14844    181.78339   0.00282671 
  239.8813     225.64613    181.80649   0.00233573 
  252.05793    223.34834    181.82967   0.0022017 
  262.52305    221.23251    181.85295   0.00213281 
  247.08877    219.28075    181.87631   0.00224614 
  211.79001    217.47699    181.89972   0.00268681 
  227.25619    215.80606    181.92326   0.0024829 
  223.13307    214.25585    181.94689   0.00243018 
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  3433.55144   3472.83503   252.42317   0.00020551 
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  345.86544    318.98211    276.23366   0.002051  
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  318.61621    310.9042     277.89611   0.002169  
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  400.68182    348.28487    285.72436   0.001703  
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  421.44534    345.15806    285.81154   0.00158944 
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  376.42713    343.23807    286.66391   0.00191406 
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  544.9615     421.4505     287.19868   0.00126007 
  504.69709    442.77117    287.2392    0.0013807 
  507.63032    472.85517    287.2796    0.00133969 
  529.24463    516.481      287.31993   0.00128688 
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  594.80187    672.33772    287.40031   0.0011522 
  713.29108    800.91708    287.44034   0.00097747 
  811.45906    972.4876     287.48032   0.00083738 
  1011.63357   1188.38935   287.52018   0.00067158 
  1308.03826   1440.96617   287.55995   0.00052585 
  1485.00995   1708.48202   287.59962   0.00045094 
  1818.3423    1948.25411   287.63925   0.00037086 
  2018.73587   2098.29999   287.67873   0.00034158 
  2110.45745   2104.89828   287.71812   0.0003241 
  1931.41376   1965.23049   287.75746   0.00035192 
  1752.55148   1730.21      287.79667   0.00038767 
  1230.91344   1462.73197   287.83583   0.00054302 
  1082.34466   1207.22148   287.87485   0.00063413 
  800.75667    987.2187     287.91378   0.00085709 
  749.22531    811.35168    287.95265   0.00090053 
  658.21513    678.74813    287.99143   0.00102623 
  517.47662    583.38621    288.03009   0.00133631 
  544.4234     517.02144    288.06866   0.00123036 
  491.14674    471.45378    288.10713   0.00141681 
  452.98609    439.94145    288.14553   0.00152879 
  414.40126    417.53899    288.18385   0.00170012 
  455.12564    400.93697    288.22205   0.00153   
  409.6706     388.0938     288.26017   0.00167371 
  425.8624     377.78733    288.2982    0.00166129 
  368.50769    369.28195    288.33615   0.00196159 
  415.93933    362.13141    288.37396   0.00170028 
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  373.49572    350.80661    288.44935   0.00193154 
  412.90802    346.27023    288.48691   0.00171516 
  399.75983    342.3164     288.52438   0.00179178 
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  359.14784    335.79298    288.59901   0.0019644 
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  309.84766    315.87415    289.07509   0.00223092 
  372.19263    315.16356    289.11104   0.00183455 
  340.77203    314.5189     289.1469    0.00203082 
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  350.1113     310.8732     289.70787   0.00194039 
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  366.4681     311.53906    289.81036   0.00186497 
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  362.44492    317.18825    290.07934   0.00193631 
  349.00034    318.56885    290.11254   0.001977  
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  335.37236    324.42011    290.21156   0.00211442 
  344.81867    327.17917    290.24434   0.0020818 
  381.00579    330.54529    290.27705   0.00186519 
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  394.03647    340.17989    290.34219   0.00181926 
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  449.05605    432.46598    290.50336   0.00155427 
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  578.74933    645.64739    290.59885   0.00125348 
  665.58983    754.65563    290.63052   0.00106814 
  741.99697    871.61259    290.66206   0.00095689 
  968.00705    977.32525    290.69351   0.00072707 
  1077.79925   1043.29429   290.72488   0.00064398 
  1076.93883   1044.62547   290.7561    0.00064626 
  979.1056     980.72092    290.78728   0.00069852 
  900.27988    875.8662     290.81834   0.00076485 
  786.92142    758.772      290.84928   0.00086241 
  643.63198    649.05614    290.88017   0.00106217 
  505.54167    556.77975    290.91092   0.00134638 
  449.06745    485.17429    290.94162   0.00155233 
  440.54013    433.07987    290.97216   0.00155046 
  421.69562    397.07063    291.00266   0.00160325 
  411.50718    372.97829    291.033     0.00166761 
  436.8552     356.98274    291.06332   0.00157804 
  384.62923    346.16617    291.0935    0.0017771 
  390.65423    338.5439     291.12357   0.00179401 
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  325.75465    324.9059     291.21322   0.00208686 
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  364.4078     319.45475    291.27249   0.00187821 
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  272.28848    300.0336     294.51203   0.002538  
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  320.2081     302.1936     295.02711   0.002107  
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  351.3631     314.32428    295.43207   0.00197923 
  315.09058    314.94489    295.43688   0.00218212 
  316.01307    315.60368    295.44159   0.00214787 
  351.38707    316.30428    295.44618   0.00195477 
  342.05909    317.0504     295.45069   0.00199565 
  309.97921    317.8459     295.45509   0.002287  
  350.96365    318.69609    295.45933   0.00197873 
  327.72909    319.60613    295.46353   0.00212954 
  265.77225    320.58174    295.46761   0.00261533 
  335.00997    321.63005    295.47155   0.00208758 
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  334.88394    323.9757     295.47915   0.00202906 
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  331.51218    326.71926    295.48639   0.00207243 
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  373.18991    329.95892    295.49316   0.00185651 
  341.30673    331.80473    295.49638   0.00204075 
  311.72931    333.82667    295.49951   0.00227703 
  329.9602     336.05046    295.50254   0.0020977 
  330.82482    338.50356    295.50544   0.00209969 
  338.578      341.21898    295.50823   0.00207469 
  376.44467    344.23756    295.51097   0.00187019 
  370.46404    347.58724    295.51355   0.00187877 
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  372.58369    360.4331     295.52072   0.00187791 
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  381.71009    379.47343    295.52694   0.00185489 
  413.60069    387.95546    295.52879   0.00173112 
  423.17019    398.05608    295.53058   0.0016604 
  439.90881    410.18278    295.53224   0.00162726 
  436.483      425.24113    295.53377   0.00167309 
  449.96619    444.60286    295.53523   0.00161271 
  503.6831     470.46203    295.53658   0.00143646 
  546.92634    506.13526    295.53779   0.001319  
  603.31709    556.2598     295.53891   0.00120036 
  601.40936    626.83329    295.53995   0.00121293 
  708.30158    724.48574    295.54086   0.00101863 
  822.37759    855.34411    295.54168   0.00087887 
  986.63485    1023.1893    295.54242   0.00071777 
  1119.1908    1226.90371   295.54298   0.00063356 
  1514.14817   1456.91852   295.54348   0.00046873 
  1797.62378   1690.89668   295.54391   0.00038689 
  2071.37918   1889.87471   295.54417   0.00033199 
  2272.45269   2008.55792   295.54439   0.00030434 
  2183.26368   2023.87659   295.54448   0.00031539 
  2179.64643   1952.40336   295.54444   0.000317  
  2057.81988   1830.02835   295.54429   0.00032635 
  1889.1922    1683.14507   295.54406   0.00035972 
  1750.88976   1522.45674   295.54374   0.00039274 
  1564.52243   1354.17278   295.54331   0.00043488 
  1349.29409   1187.6095    295.54274   0.00050863 
  1210.45647   1033.55441   295.54209   0.00056464 
  1021.90584   899.49532    295.54135   0.00066492 
  887.6615     787.89562    295.54046   0.00077346 
  779.66794    697.61065    295.53952   0.00087374 
  744.96012    626.00154    295.53843   0.00091528 
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  577.88347    526.86829    295.53598   0.00119547 
  518.39281    493.90594    295.5346    0.00135205 
  544.01959    469.00559    295.5331    0.00125174 
  483.1769     450.38396    295.53149   0.00143   
  456.83915    436.68406    295.52979   0.00152481 
  435.33134    426.97438    295.52802   0.00160652 
  463.52939    420.72148    295.5261    0.00148066 
  433.70146    417.80976    295.52406   0.0015864 
  416.58309    418.4858     295.52194   0.00165015 
  427.93619    423.28948    295.51975   0.00161364 
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  433.45081    448.0971     295.51498   0.00160761 
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  492.96633    495.8509     295.50981   0.00143562 
  496.49804    526.68573    295.50706   0.00143108 
  567.63978    558.3281     295.50419   0.00124866 
  582.84059    584.8544     295.50125   0.00123864 
  638.29771    598.65995    295.49821   0.00110535 
  638.70976    594.29967    295.49503   0.00112701 
  571.59033    572.88806    295.49177   0.00125898 
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  486.95487    506.17657    295.48491   0.00148094 
  457.94295    473.21029    295.48133   0.00157834 
  445.84927    444.72384    295.47765   0.0016153 
  371.10422    421.67586    295.47388   0.00197049 
  414.25568    403.9971     295.46998   0.0017456 
  381.52456    391.04812    295.46596   0.0019246 
  344.81905    381.93367    295.46185   0.0021506 
  412.09865    375.7359     295.45767   0.00174964 
  365.15949    371.6574     295.45335   0.00200042 
  379.88555    369.07486    295.44892   0.00191961 
  374.62808    367.55575    295.44441   0.00191309 
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  385.7321     366.67715    295.43506   0.00184288 
  346.53055    367.03999    295.43022   0.00202588 
  400.69371    367.84578    295.42526   0.00170766 
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  392.95999    370.68341    295.41509   0.00177302 
  382.23359    372.706      295.40986   0.00181504 
  333.82002    375.14156    295.40449   0.00209037 
  343.00614    378.0158     295.39906   0.00199987 
  403.29384    381.35744    295.39349   0.00171677 
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  386.84789    394.64936    295.37615   0.00179031 
  414.08303    400.38202    295.37018   0.00165597 
  446.94474    406.91869    295.36412   0.00151402 
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  450.43218    432.65706    295.34527   0.00151851 
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  786.24599    727.36303    295.27563   0.00089558 
  834.06683    823.97721    295.26808   0.00084244 
  977.64762    959.15738    295.26046   0.00071725 
  1021.60252   1147.11597   295.25273   0.00069131 
  1273.18745   1403.00123   295.24488   0.0005508 
  1551.29923   1739.74858   295.23694   0.00045727 
  1911.65729   2164.49321   295.22885   0.0003723 
  2474.3006    2671.73468   295.22072   0.00028697 
  3223.18389   3235.50199   295.21247   0.00022205 
  4098.29571   3796.96259   295.20412   0.0001714 
  4916.17771   4254.63672   295.19563   0.00014389 
  5470.21975   4482.95383   295.18708   0.00013039 
  5320.13505   4401.96409   295.17839   0.00013317 
  4649.7449    4041.47858   295.16961   0.00015562 
  3801.12007   3515.85201   295.16077   0.00019062 
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  2132.0356    2404.51695   295.14269   0.00034068 
  1746.9144    1938.36916   295.13351   0.00041208 
  1319.949     1559.64748   295.12421   0.00055283 
  1101.65744   1266.16327   295.11483   0.00065823 
  921.97716    1047.51146   295.10532   0.00078733 
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  533.70332    558.28481    295.04619   0.00130682 
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  455.1103     451.95185    294.98333   0.00151328 
  435.89453    442.83278    294.97252   0.00158451 
  404.95593    435.19052    294.9616    0.00171171 
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  464.21064    419.52544    294.92813   0.00146793 
  428.231      416.36717    294.91682   0.00158451 
  416.59225    414.13455    294.90538   0.00165305 
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  481.84906    414.25456    294.85856   0.00141079 
  421.19395    416.71513    294.84661   0.00161603 
  478.13192    420.32905    294.83456   0.0014445 
  442.6674     425.27524    294.8224    0.00156055 
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  458.59165    440.35197    294.79774   0.00151568 
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  676.08113    723.99913    294.69513   0.00105503 
  814.31975    818.89219    294.68184   0.000878  
  911.34751    934.4432     294.66847   0.00077659 
  1059.90289   1069.93873   294.65497   0.00067269 
  1249.49122   1220.86975   294.6414    0.0005698 
  1399.64039   1376.87203   294.62771   0.00051057 
  1689.21783   1518.63062   294.6139    0.00042662 
  1755.31365   1618.99596   294.59999   0.00041546 
  1776.67335   1651.81736   294.58603   0.00040643 
  1690.46766   1606.97233   294.57191   0.00043239 
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  1440.59549   1350.85162   294.54342   0.00049512 
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  1043.72975   1041.99679   294.5145    0.00068727 
  892.52629    907.41636    294.49989   0.00081743 
  810.04374    793.01261    294.48518   0.00088584 
  740.22077    699.12342    294.47039   0.00094608 
  631.79629    624.2001     294.45547   0.00113324 
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  534.18362    485.68197    294.41014   0.00132024 
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  428.42356    408.55413    294.34829   0.00160162 
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  275.48229    324.24739    293.97931   0.00261679 
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  323.9168     318.9428     293.87029   0.00221963 
  304.19756    318.2613     293.85176   0.002351  
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  330.4832     332.02167    292.98461   0.00209979 
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  483.5587     467.8459     292.77633   0.00148792 
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  401.10836    398.7696     292.38675   0.00173377 
  360.49012    377.9782     292.36158   0.00189772 
  359.90878    362.87335    292.33632   0.00192019 
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  340.14016    311.04878    291.9726    0.00203612 
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  259.15967    303.97499    291.67381   0.00277777 
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  278.8975     301.83913    291.47771   0.00256478 
  243.1013     301.60781    291.44933   0.00299903 
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  255.78809    300.05046    291.18966   0.00285126 
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  270.34893    299.6887     291.10141   0.00261073 
  262.13585    299.58164    291.07182   0.00272038 
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  280.35469    299.35227    290.98247   0.00246701 
  252.72241    299.26861    290.95247   0.0027321 
  274.00819    299.19033    290.92243   0.0025221 
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  337.38107    341.8826     278.38016   0.002096  
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  279.09177    295.69176    275.90549   0.002588  
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  384.62993    353.62938    167.21308   0.002502  
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  181.49858    173.81662    167.13856   0.00535994 
  174.28636    173.95285    167.14018   0.005763  
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  169.41061    174.29357    167.14342   0.00580742 
  192.25692    174.50225    167.14506   0.00498407 
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  230.73749    233.35154    167.18328   0.003974  
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  243.41616    268.65943    167.18695   0.00376433 
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  339.1512     260.916      167.40353   0.00270492 
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  247.63155    245.11944    167.47678   0.00395869 
  266.44998    263.15506    167.47947   0.00368842 
  280.11221    285.3412     167.48217   0.00353928 
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  255.89494    294.51366    167.51223   0.00374664 
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  288.32343    301.87412    167.70743   0.003256  
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  522.18588    650.43431    167.8739    0.001789  
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  450.25043    564.04516    167.88034   0.00209674 
  430.94932    513.817      167.88357   0.0022189 
  388.10209    461.75753    167.8868    0.00248508 
  357.20258    411.62225    167.89004   0.002628  
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  276.05264    328.61419    167.89651   0.00348694 
  252.03117    297.80369    167.89975   0.00382195 
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  184.13374    188.48448    168.00141   0.00500238 
  154.93626    186.93163    168.00472   0.006011  
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  158.73297    184.67592    168.01136   0.00595994 
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  167.8422     183.85864    168.05133   0.00587483 
  151.68135    184.4154     168.05467   0.00648921 
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  157.39774    179.78141    168.32651   0.006032  
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  1068.94294   915.3244     168.55029   0.000873  
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  795.30273    759.69241    168.55717   0.00119596 
  668.5157     667.94086    168.56061   0.00143159 
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  429.63429    325.83547    170.05874   0.002201  
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  333.37738    313.25395    170.06255   0.00281586 
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  450.46671    398.23801    170.09593   0.00207865 
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  537.68489    480.51327    170.11907   0.00178126 
  562.27711    508.47419    170.12081   0.00173206 
  591.64051    527.96096    170.12256   0.001667  
  603.31625    533.63267    170.12429   0.0016249 
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  135.93915    138.10518    134.09476   0.010023  
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  164.16419    189.66464    132.96694   0.00816021 
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  183.10942    222.22801    132.89118   0.00747136 
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  131.40953    136.88943    130.92358   0.0100333 
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  132.23291    136.39952    130.90292   0.01018851 
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  147.27122    136.10275    130.87196   0.00904834 
  121.03878    136.10749    130.86165   0.011119  
  127.97136    136.16457    130.85133   0.01054063 
  136.31555    136.27764    130.84103   0.00994743 
  126.46464    136.45268    130.83072   0.01085237 
  133.073      136.6963     130.82041   0.01033857 
  140.35524    137.01729    130.81011   0.00945272 
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  142.3481     137.927      130.78952   0.00984172 
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  115.21205    139.24003    130.76894   0.01206749 
  124.7764     140.05135    130.75865   0.01111073 
  140.01064    140.94972    130.74837   0.00997425 
  134.06449    141.90049    130.73809   0.0106008 
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  120.27963    144.65304    130.68672   0.01198682 
  150.50057    144.29017    130.67646   0.0094069 
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  135.67596    139.78024    130.56374   0.01009356 
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  154.01001    159.699      128.79002   0.00879799 
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  130.81063    145.25489    127.20968   0.01063772 
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  150.71544    138.49777    121.93003   0.009045  
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  142.51537    138.62929    118.80817   0.010854  
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  142.37271    135.77195    132.87161   0.010477  
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  135.69049    138.49125    133.0059    0.01142135 
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  148.15677    138.24128    133.02379   0.01008563 
  143.00609    138.0399     133.03274   0.0108588 
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  155.54285    136.58577    133.09534   0.00984131 
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  141.9006     136.15685    133.14897   0.01028667 
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  150.36665    137.66722    133.26508   0.0097244 
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  154.50246    144.27466    134.06444   0.009413  
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  151.06539    142.16205    134.47796   0.010008  
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  166.49582    165.36872    135.96624   0.00884   
  165.21435    166.04595    135.97466   0.00897457 
  169.90258    166.70627    135.98307   0.008804  
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  163.31392    167.83401    135.99988   0.00935174 
  166.13149    168.21478    136.00828   0.00905099 
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  139.97327    143.66928    137.7646    0.010402  
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  137.74481    146.35282    137.15001   0.01070026 
  142.36645    145.79536    137.13645   0.01032696 
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  168.37177    152.844      134.39784   0.008929  
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  150.61728    136.4047     131.7902    0.00976256 
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  150.1444     137.95105    131.5403    0.01003291 
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  152.19548    138.00136    131.43512   0.00988822 
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  138.52783    135.04248    131.13732   0.01072119 
  141.04438    135.07398    131.11586   0.01031202 
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  132.10799    126.18535    122.25283   0.011831  
  132.56093    126.3704     122.22204   0.01180306 
  138.19995    126.57148    122.19122   0.01118983 
  130.26033    126.77539    122.16037   0.01167344 
  120.80035    126.96537    122.12949   0.01276218 
  132.30335    127.1229     122.09858   0.01180497 
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  129.26923    123.06288    119.72788   0.011525  
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  146.39606    120.7922     116.54482   0.010004  
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
