data_atropine_v
_pd_block_id  2018-11-22T14:15|atropine_v|KadukJames|APS11BM
_audit_creation_method  "created in GSAS-II"
_audit_creation_date  2018-11-22T14:15
_audit_author_name  "Kaduk, James"
_audit_update_record
   "2018-11-22T14:15  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  2018-11-22T14:15
_pd_calc_method  "Rietveld Refinement"
_computing_structure_refinement
   "GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)"
_refine_ls_number_parameters  188
_refine_ls_goodness_of_fit_all  2.592

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs  0.12639
_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_diffrn      ?
_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 atropine_sulfate_hydrate follows
_pd_phase_name  atropine_sulfate_hydrate
_cell_length_a  19.2948(5)
_cell_length_b  6.97489(18)
_cell_length_c  26.9036(5)
_cell_angle_alpha  90
_cell_angle_beta   94.2149(15)
_cell_angle_gamma  90
_cell_volume  3610.86(9)
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  "P 21/n"
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  1/2-x,1/2+y,1/2-z
     3  -x,-y,-z
     4  1/2+x,1/2-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
H1     H    -0.69328    0.56839     -0.07771    1.000      Uiso 0.106      4   
C2     C    -0.5884(8)  0.6360(28)  -0.0523(5)  1.000      Uiso 0.081(7)   4   
C3     C    -0.5535(7)  0.7665(23)  0.1368(5)   1.000      Uiso 0.102(5)   4   
C4     C    -0.4762(9)  0.728(3)    0.1490(9)   1.000      Uiso 0.102      4   
C5     C    -0.5939(11) 0.7668(18)  0.1832(5)   1.000      Uiso 0.142(6)   4   
C6     C    -0.6143(16) 0.5957(20)  0.2036(8)   1.000      Uiso 0.142      4   
C7     C    -0.6482(20) 0.5929(30)  0.2469(10)  1.000      Uiso 0.142      4   
C8     C    -0.6634(21) 0.762(4)    0.2700(10)  1.000      Uiso 0.142      4   
C9     C    -0.6439(23) 0.9340(30)  0.2498(12)  1.000      Uiso 0.142      4   
C10    C    -0.6098(18) 0.9363(20)  0.2064(9)   1.000      Uiso 0.142      4   
C11    C    -0.6076(13) 0.5041(19)  -0.0111(6)  1.000      Uiso 0.081      4   
C12    C    -0.6558(8)  0.5974(24)  0.0242(4)   1.000      Uiso 0.081      4   
C13    C    -0.7097(5)  0.733(4)    -0.0013(5)  1.000      Uiso 0.081      4   
C14    C    -0.6827(7)  0.8483(26)  -0.0436(5)  1.000      Uiso 0.081      4   
C15    C    -0.6169(13) 0.9630(21)  -0.0279(8)  1.000      Uiso 0.081      4   
C16    C    -0.5558(7)  0.822(4)    -0.0327(7)  1.000      Uiso 0.081      4   
C17    C    -0.6523(11) 0.768(4)    -0.1315(4)  1.000      Uiso 0.081      4   
C18    C    -0.5877(8)  0.6236(18)  0.0993(5)   1.000      Uiso 0.102      4   
N19    N    -0.6567(7)  0.7003(23)  -0.0791(4)  1.000      Uiso 0.081      4   
O20    O    -0.6142(8)  0.7123(18)  0.0587(4)   1.000      Uiso 0.102      4   
O21    O    -0.6047(9)  0.4622(22)  0.1097(6)   1.000      Uiso 0.102      4   
O22    O    -0.4377(8)  0.865(5)    0.1264(8)   1.000      Uiso 0.102      4   
H23    H    -0.55317    0.55997     -0.07812    1.000      Uiso 0.106      4   
H24    H    -0.55829    0.92039     0.11961     1.000      Uiso 0.133      4   
H25    H    -0.46447    0.73296     0.19199     1.000      Uiso 0.133      4   
H26    H    -0.46218    0.58257     0.13498     1.000      Uiso 0.133      4   
H27    H    -0.59925    0.45498     0.18467     1.000      Uiso 0.185      4   
H28    H    -0.65923    0.44521     0.26406     1.000      Uiso 0.185      4   
H29    H    -0.69113    0.75068     0.30596     1.000      Uiso 0.185      4   
H30    H    -0.65885    1.06941     0.26946     1.000      Uiso 0.185      4   
H31    H    -0.59490    1.07979     0.19099     1.000      Uiso 0.185      4   
H32    H    -0.63489    0.37049     -0.02735    1.000      Uiso 0.106      4   
H33    H    -0.55762    0.45359     0.01185     1.000      Uiso 0.106      4   
H34    H    -0.68182    0.47998     0.04665     1.000      Uiso 0.106      4   
H35    H    -0.72776    0.83201     0.02906     1.000      Uiso 0.106      4   
H36    H    -0.75561    0.64152     -0.01611    1.000      Uiso 0.106      4   
H37    H    -0.72545    0.93820     -0.06152    1.000      Uiso 0.106      4   
H38    H    -0.61375    1.08915     -0.05299    1.000      Uiso 0.106      4   
H39    H    -0.61884    1.01195     0.01316     1.000      Uiso 0.106      4   
H40    H    -0.52752    0.79613     0.00669     1.000      Uiso 0.106      4   
H41    H    -0.51833    0.88328     -0.05817    1.000      Uiso 0.106      4   
H42    H    -0.59797    0.78311     -0.13931    1.000      Uiso 0.106      4   
H43    H    -0.68431    0.89999     -0.13635    1.000      Uiso 0.106      4   
H44    H    -0.67886    0.64541     -0.15648    1.000      Uiso 0.106      4   
H45    H    -0.49071    0.97117     0.19919     1.000      Uiso 0.133      4   
H46    H    -0.88179    0.45647     -0.16169    1.000      Uiso 0.100      4   
C47    C    -0.8874(5)  0.7381(30)  -0.1287(5)  1.000      Uiso 0.088      4   
C48    C    -1.1210(7)  0.8349(27)  -0.0324(4)  1.000      Uiso 0.102      4   
C49    C    -1.1715(10) 0.694(3)    -0.0100(9)  1.000      Uiso 0.102      4   
C50    C    -1.1494(10) 0.9625(22)  -0.0750(6)  1.000      Uiso 0.142      4   
C51    C    -1.1321(16) 1.1554(25)  -0.0755(9)  1.000      Uiso 0.142      4   
C52    C    -1.1600(21) 1.2751(27)  -0.1126(12) 1.000      Uiso 0.142      4   
C53    C    -1.2062(17) 1.204(4)    -0.1489(10) 1.000      Uiso 0.142      4   
C54    C    -1.2254(11) 1.014(4)    -0.1485(7)  1.000      Uiso 0.142      4   
C55    C    -1.1965(14) 0.8928(28)  -0.1122(7)  1.000      Uiso 0.142      4   
C56    C    -0.9162(8)  0.623(4)    -0.0876(5)  1.000      Uiso 0.088(6)   4   
C57    C    -0.9914(9)  0.5625(21)  -0.0998(5)  1.000      Uiso 0.088      4   
C58    C    -1.0059(9)  0.5002(25)  -0.1539(7)  1.000      Uiso 0.088      4   
C59    C    -0.9700(6)  0.6224(29)  -0.1903(4)  1.000      Uiso 0.088      4   
C60    C    -0.9851(9)  0.8361(30)  -0.1854(8)  1.000      Uiso 0.088      4   
C61    C    -0.9323(11) 0.9104(20)  -0.1443(8)  1.000      Uiso 0.088      4   
C62    C    -0.8471(9)  0.664(4)    -0.2146(7)  1.000      Uiso 0.088      4   
C63    C    -1.0480(6)  0.760(4)    -0.0400(4)  1.000      Uiso 0.102      4   
N64    N    -0.8940(6)  0.6115(23)  -0.1746(5)  1.000      Uiso 0.088      4   
O65    O    -1.0396(8)  0.7200(23)  -0.0887(4)  1.000      Uiso 0.102      4   
O66    O    -1.0024(7)  0.744(4)    -0.0067(5)  1.000      Uiso 0.102      4   
O67    O    -1.2419(9)  0.766(4)    -0.0103(9)  1.000      Uiso 0.125(15)  4   
H68    H    -0.83112    0.78337     -0.11953    1.000      Uiso 0.114      4   
H69    H    -1.10860    0.94657     -0.00238    1.000      Uiso 0.133      4   
H70    H    -1.17326    0.55718     -0.02889    1.000      Uiso 0.133      4   
H71    H    -1.15154    0.67667     0.03175     1.000      Uiso 0.133      4   
H72    H    -1.09409    1.21843     -0.04535    1.000      Uiso 0.185      4   
H73    H    -1.14691    1.43711     -0.11200    1.000      Uiso 0.185      4   
H74    H    -1.22876    1.30755     -0.17993    1.000      Uiso 0.185      4   
H75    H    -1.26149    0.95784     -0.18079    1.000      Uiso 0.185      4   
H76    H    -1.21009    0.73664     -0.11445    1.000      Uiso 0.185      4   
H77    H    -0.88281    0.48760     -0.08127    1.000      Uiso 0.114      4   
H78    H    -0.91169    0.71242     -0.05224    1.000      Uiso 0.114      4   
H79    H    -1.00170    0.43633     -0.07445    1.000      Uiso 0.114      4   
H80    H    -0.98711    0.34456     -0.15792    1.000      Uiso 0.114      4   
H81    H    -1.06409    0.50424     -0.16326    1.000      Uiso 0.114      4   
H82    H    -0.98138    0.56568     -0.23029    1.000      Uiso 0.114      4   
H83    H    -0.97791    0.90648     -0.22324    1.000      Uiso 0.114      4   
H84    H    -1.04060    0.85561     -0.17517    1.000      Uiso 0.114      4   
H85    H    -0.96047    0.96295     -0.11142    1.000      Uiso 0.114      4   
H86    H    -0.90012    1.02820     -0.15999    1.000      Uiso 0.114      4   
H87    H    -0.82131    0.52013     -0.22794    1.000      Uiso 0.114      4   
H88    H    -0.87825    0.72608     -0.24764    1.000      Uiso 0.114      4   
H89    H    -0.80476    0.76095     -0.19968    1.000      Uiso 0.114      4   
H90    H    -1.22471    0.79777     0.04256     1.000      Uiso 0.133      4   
S91    S    -0.7518(4)  0.3215(18)  -0.1361(4)  1.000      Uiso 0.140(8)   4   
O92    O    -0.8199(16) 0.402(7)    -0.1610(17) 1.000      Uiso 0.458(20)  4   
O93    O    -0.7562(22) 0.1083(29)  -0.1427(21) 1.000      Uiso 0.458      4   
O94    O    -0.7437(19) 0.362(8)    -0.0854(9)  1.000      Uiso 0.458      4   
O95    O    -0.6878(16) 0.411(7)    -0.1555(17) 1.000      Uiso 0.458      4   
O96    O    -0.3727(11) 0.418(4)    0.2126(9)   1.000      Uiso 0.100      4   
H97    H    -0.35221    0.59276     0.19540     1.000      Uiso 0.130      4   
H98    H    -0.38503    0.41660     0.22259     1.000      Uiso 0.130      4   

loop_  _atom_type_symbol _atom_type_number_in_cell
  C    136
  H    200
  N    8
  O    44
  S    4

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z  4
_chemical_formula_sum  "C34 H50 N2 O11 S"
_chemical_formula_weight  694.84

# 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
  H1     N19    1.162(13)    1_555    1_555 yes
  H1     O94    1.74(5)      1_555    1_555 yes
  C2     C11    1.508(5)     1_555    1_555 yes
  C2     C16    1.522(5)     1_555    1_555 yes
  C2     N19    1.522(5)     1_555    1_555 yes
  C2     H23    1.139(11)    1_555    1_555 yes
  C3     C4     1.528(8)     1_555    1_555 yes
  C3     C5     1.518(4)     1_555    1_555 yes
  C3     C18    1.533(6)     1_555    1_555 yes
  C3     H24    1.170(16)    1_555    1_555 yes
  C4     C3     1.528(8)     1_555    1_555 yes
  C4     O22    1.381(10)    1_555    1_555 yes
  C4     H25    1.162(24)    1_555    1_555 yes
  C4     H26    1.120(25)    1_555    1_555 yes
  C5     C3     1.518(4)     1_555    1_555 yes
  C5     C6     1.383(4)     1_555    1_555 yes
  C5     C10    1.383(4)     1_555    1_555 yes
  C6     C5     1.383(4)     1_555    1_555 yes
  C6     C7     1.379(4)     1_555    1_555 yes
  C6     H27    1.153(16)    1_555    1_555 yes
  C7     C6     1.379(4)     1_555    1_555 yes
  C7     C8     1.372(5)     1_555    1_555 yes
  C7     H28    1.155(17)    1_555    1_555 yes
  C8     C7     1.372(5)     1_555    1_555 yes
  C8     C9     1.382(5)     1_555    1_555 yes
  C8     H29    1.143(13)    1_555    1_555 yes
  C9     C8     1.382(5)     1_555    1_555 yes
  C9     C10    1.382(4)     1_555    1_555 yes
  C9     H30    1.130(15)    1_555    1_555 yes
  C10    C5     1.383(4)     1_555    1_555 yes
  C10    C9     1.382(4)     1_555    1_555 yes
  C10    H31    1.128(16)    1_555    1_555 yes
  C11    C2     1.508(5)     1_555    1_555 yes
  C11    C12    1.522(6)     1_555    1_555 yes
  C11    H32    1.142(19)    1_555    1_555 yes
  C11    H33    1.160(19)    1_555    1_555 yes
  C12    C11    1.522(6)     1_555    1_555 yes
  C12    C13    1.532(6)     1_555    1_555 yes
  C12    O20    1.428(6)     1_555    1_555 yes
  C12    H34    1.155(10)    1_555    1_555 yes
  C13    C12    1.532(6)     1_555    1_555 yes
  C13    C14    1.518(5)     1_555    1_555 yes
  C13    H35    1.142(20)    1_555    1_555 yes
  C13    H36    1.140(20)    1_555    1_555 yes
  C14    C13    1.518(5)     1_555    1_555 yes
  C14    C15    1.534(5)     1_555    1_555 yes
  C14    N19    1.517(5)     1_555    1_555 yes
  C14    H37    1.117(10)    1_555    1_555 yes
  C15    C14    1.534(5)     1_555    1_555 yes
  C15    C16    1.545(7)     1_555    1_555 yes
  C15    H38    1.112(19)    1_555    1_555 yes
  C15    H39    1.160(19)    1_555    1_555 yes
  C16    C2     1.522(5)     1_555    1_555 yes
  C16    C15    1.545(7)     1_555    1_555 yes
  C16    H40    1.169(17)    1_555    1_555 yes
  C16    H41    1.116(16)    1_555    1_555 yes
  C17    N19    1.492(5)     1_555    1_555 yes
  C17    H42    1.090(21)    1_555    1_555 yes
  C17    H43    1.112(26)    1_555    1_555 yes
  C17    H44    1.181(24)    1_555    1_555 yes
  C18    C3     1.533(6)     1_555    1_555 yes
  C18    O20    1.323(6)     1_555    1_555 yes
  C18    O21    1.212(6)     1_555    1_555 yes
  N19    H1     1.162(13)    1_555    1_555 yes
  N19    C2     1.522(5)     1_555    1_555 yes
  N19    C14    1.517(5)     1_555    1_555 yes
  N19    C17    1.492(5)     1_555    1_555 yes
  O20    C12    1.428(6)     1_555    1_555 yes
  O20    C18    1.323(6)     1_555    1_555 yes
  O21    C18    1.212(6)     1_555    1_555 yes
  O22    C4     1.381(10)    1_555    1_555 yes
  H23    C2     1.139(11)    1_555    1_555 yes
  H24    C3     1.170(16)    1_555    1_555 yes
  H25    C4     1.162(24)    1_555    1_555 yes
  H26    C4     1.120(25)    1_555    1_555 yes
  H27    C6     1.153(16)    1_555    1_555 yes
  H28    C7     1.155(17)    1_555    1_555 yes
  H29    C8     1.143(13)    1_555    1_555 yes
  H30    C9     1.130(15)    1_555    1_555 yes
  H31    C10    1.128(16)    1_555    1_555 yes
  H32    C11    1.142(19)    1_555    1_555 yes
  H33    C11    1.160(19)    1_555    1_555 yes
  H34    C12    1.155(10)    1_555    1_555 yes
  H35    C13    1.142(20)    1_555    1_555 yes
  H36    C13    1.140(20)    1_555    1_555 yes
  H37    C14    1.117(10)    1_555    1_555 yes
  H38    C15    1.112(19)    1_555    1_555 yes
  H39    C15    1.160(19)    1_555    1_555 yes
  H40    C16    1.169(17)    1_555    1_555 yes
  H41    C16    1.116(16)    1_555    1_555 yes
  H42    C17    1.090(21)    1_555    1_555 yes
  H43    C17    1.112(26)    1_555    1_555 yes
  H44    C17    1.181(24)    1_555    1_555 yes
  H44    O95    1.64(5)      1_555    1_555 yes
  H46    N64    1.155(16)    1_555    1_555 yes
  H46    O92    1.253(28)    1_555    1_555 yes
  C47    C56    1.506(5)     1_555    1_555 yes
  C47    C61    1.521(5)     1_555    1_555 yes
  C47    N64    1.515(5)     1_555    1_555 yes
  C47    H68    1.141(9)     1_555    1_555 yes
  C48    C49    1.536(8)     1_555    1_555 yes
  C48    C50    1.521(4)     1_555    1_555 yes
  C48    C63    1.532(6)     1_555    1_555 yes
  C48    H69    1.134(18)    1_555    1_555 yes
  C49    C48    1.536(8)     1_555    1_555 yes
  C49    O67    1.447(10)    1_555    1_555 yes
  C49    H70    1.083(27)    1_555    1_555 yes
  C49    H71    1.166(24)    1_555    1_555 yes
  C50    C48    1.521(4)     1_555    1_555 yes
  C50    C51    1.387(4)     1_555    1_555 yes
  C50    C55    1.390(4)     1_555    1_555 yes
  C51    C50    1.387(4)     1_555    1_555 yes
  C51    C52    1.378(4)     1_555    1_555 yes
  C51    H72    1.141(13)    1_555    1_555 yes
  C52    C51    1.378(4)     1_555    1_555 yes
  C52    C53    1.365(5)     1_555    1_555 yes
  C52    H73    1.158(17)    1_555    1_555 yes
  C53    C52    1.365(5)     1_555    1_555 yes
  C53    C54    1.382(5)     1_555    1_555 yes
  C53    H74    1.163(12)    1_555    1_555 yes
  C54    C53    1.382(5)     1_555    1_555 yes
  C54    C55    1.375(4)     1_555    1_555 yes
  C54    H75    1.142(12)    1_555    1_555 yes
  C55    C50    1.390(4)     1_555    1_555 yes
  C55    C54    1.375(4)     1_555    1_555 yes
  C55    H76    1.121(17)    1_555    1_555 yes
  C56    C47    1.506(5)     1_555    1_555 yes
  C56    C57    1.524(6)     1_555    1_555 yes
  C56    H77    1.146(20)    1_555    1_555 yes
  C56    H78    1.138(20)    1_555    1_555 yes
  C57    C56    1.524(6)     1_555    1_555 yes
  C57    C58    1.524(6)     1_555    1_555 yes
  C57    O65    1.483(6)     1_555    1_555 yes
  C57    H79    1.140(13)    1_555    1_555 yes
  C58    C57    1.524(6)     1_555    1_555 yes
  C58    C59    1.505(5)     1_555    1_555 yes
  C58    H80    1.152(19)    1_555    1_555 yes
  C58    H81    1.133(18)    1_555    1_555 yes
  C59    C58    1.505(5)     1_555    1_555 yes
  C59    C60    1.526(5)     1_555    1_555 yes
  C59    N64    1.498(5)     1_555    1_555 yes
  C59    H82    1.152(10)    1_555    1_555 yes
  C60    C59    1.526(5)     1_555    1_555 yes
  C60    C61    1.537(7)     1_555    1_555 yes
  C60    H83    1.148(18)    1_555    1_555 yes
  C60    H84    1.133(16)    1_555    1_555 yes
  C61    C47    1.521(5)     1_555    1_555 yes
  C61    C60    1.537(7)     1_555    1_555 yes
  C61    H85    1.132(17)    1_555    1_555 yes
  C61    H86    1.131(17)    1_555    1_555 yes
  C62    N64    1.501(5)     1_555    1_555 yes
  C62    H87    1.185(23)    1_555    1_555 yes
  C62    H88    1.124(24)    1_555    1_555 yes
  C62    H89    1.114(22)    1_555    1_555 yes
  C63    C48    1.532(6)     1_555    1_555 yes
  C63    O65    1.359(6)     1_555    1_555 yes
  C63    O66    1.214(6)     1_555    1_555 yes
  N64    H46    1.155(16)    1_555    1_555 yes
  N64    C47    1.515(5)     1_555    1_555 yes
  N64    C59    1.498(5)     1_555    1_555 yes
  N64    C62    1.501(5)     1_555    1_555 yes
  O65    C57    1.483(6)     1_555    1_555 yes
  O65    C63    1.359(6)     1_555    1_555 yes
  O66    C63    1.214(6)     1_555    1_555 yes
  O67    C49    1.447(10)    1_555    1_555 yes
  O67    H90    1.454(26)    1_555    1_555 yes
  H68    C47    1.141(9)     1_555    1_555 yes
  H69    C48    1.134(18)    1_555    1_555 yes
  H70    C49    1.083(27)    1_555    1_555 yes
  H71    C49    1.166(24)    1_555    1_555 yes
  H72    C51    1.141(13)    1_555    1_555 yes
  H73    C52    1.158(17)    1_555    1_555 yes
  H74    C53    1.163(12)    1_555    1_555 yes
  H75    C54    1.142(12)    1_555    1_555 yes
  H76    C55    1.121(17)    1_555    1_555 yes
  H77    C56    1.146(20)    1_555    1_555 yes
  H78    C56    1.138(20)    1_555    1_555 yes
  H79    C57    1.140(13)    1_555    1_555 yes
  H80    C58    1.152(19)    1_555    1_555 yes
  H81    C58    1.133(18)    1_555    1_555 yes
  H82    C59    1.152(10)    1_555    1_555 yes
  H83    C60    1.148(18)    1_555    1_555 yes
  H84    C60    1.133(16)    1_555    1_555 yes
  H85    C61    1.132(17)    1_555    1_555 yes
  H86    C61    1.131(17)    1_555    1_555 yes
  H87    C62    1.185(23)    1_555    1_555 yes
  H88    C62    1.124(24)    1_555    1_555 yes
  H89    C62    1.114(22)    1_555    1_555 yes
  H90    O67    1.454(26)    1_555    1_555 yes
  H90    O94    1.75(5)      1_555    3_365 yes
  S91    O92    1.537(19)    1_555    1_555 yes
  S91    O93    1.499(13)    1_555    1_555 yes
  S91    O94    1.391(19)    1_555    1_555 yes
  S91    O95    1.512(13)    1_555    1_555 yes
  O92    H46    1.253(28)    1_555    1_555 yes
  O92    S91    1.537(19)    1_555    1_555 yes
  O93    S91    1.499(13)    1_555    1_555 yes
  O94    H1     1.74(5)      1_555    1_555 yes
  O94    H90    1.75(5)      1_555    3_365 yes
  O94    S91    1.391(19)    1_555    1_555 yes
  O95    H44    1.64(5)      1_555    1_555 yes
  O95    S91    1.512(13)    1_555    1_555 yes
  O95    H97    1.37(4)      1_555    3_465 yes
  O96    H97    1.373(27)    1_555    1_555 yes
  H97    O95    1.37(4)      1_555    3_465 yes
  H97    O96    1.373(27)    1_555    1_555 yes
  H97    H98    1.58553      1_555    1_555 yes
  H98    H97    1.58553      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
  C11    C2     C16    112.6(4)      1_555  1_555    1_555 yes
  C11    C2     N19    106.2(4)      1_555  1_555    1_555 yes
  C16    C2     N19    103.6(4)      1_555  1_555    1_555 yes
  C11    C2     H23    110.8(15)     1_555  1_555    1_555 yes
  C16    C2     H23    111.0(19)     1_555  1_555    1_555 yes
  N19    C2     H23    112.5(11)     1_555  1_555    1_555 yes
  C4     C3     C5     112.0(7)      1_555  1_555    1_555 yes
  C4     C3     C18    113.0(8)      1_555  1_555    1_555 yes
  C5     C3     C18    108.7(5)      1_555  1_555    1_555 yes
  C4     C3     H24    107.2(9)      1_555  1_555    1_555 yes
  C5     C3     H24    107.1(9)      1_555  1_555    1_555 yes
  C18    C3     H24    108.5(7)      1_555  1_555    1_555 yes
  C3     C4     O22    109.3(9)      1_555  1_555    1_555 yes
  C3     C4     H25    108.9(15)     1_555  1_555    1_555 yes
  O22    C4     H25    110.1(21)     1_555  1_555    1_555 yes
  C3     C4     H26    110.2(15)     1_555  1_555    1_555 yes
  O22    C4     H26    109.1(24)     1_555  1_555    1_555 yes
  H25    C4     H26    109.3(16)     1_555  1_555    1_555 yes
  C3     C5     C6     120.2(4)      1_555  1_555    1_555 yes
  C3     C5     C10    121.1(4)      1_555  1_555    1_555 yes
  C6     C5     C10    118.65(23)    1_555  1_555    1_555 yes
  C5     C6     C7     120.98(24)    1_555  1_555    1_555 yes
  C5     C6     H27    118.1(11)     1_555  1_555    1_555 yes
  C7     C6     H27    120.8(11)     1_555  1_555    1_555 yes
  C6     C7     C8     120.03(25)    1_555  1_555    1_555 yes
  C6     C7     H28    117.6(15)     1_555  1_555    1_555 yes
  C8     C7     H28    122.3(15)     1_555  1_555    1_555 yes
  C7     C8     C9     119.70(27)    1_555  1_555    1_555 yes
  C7     C8     H29    117.0(18)     1_555  1_555    1_555 yes
  C9     C8     H29    123.3(18)     1_555  1_555    1_555 yes
  C8     C9     C10    120.16(25)    1_555  1_555    1_555 yes
  C8     C9     H30    117.2(15)     1_555  1_555    1_555 yes
  C10    C9     H30    122.6(15)     1_555  1_555    1_555 yes
  C5     C10    C9     120.46(24)    1_555  1_555    1_555 yes
  C5     C10    H31    121.4(10)     1_555  1_555    1_555 yes
  C9     C10    H31    118.1(10)     1_555  1_555    1_555 yes
  C2     C11    C12    113.0(3)      1_555  1_555    1_555 yes
  C2     C11    H32    110.3(12)     1_555  1_555    1_555 yes
  C12    C11    H32    107.6(19)     1_555  1_555    1_555 yes
  C2     C11    H33    109.7(16)     1_555  1_555    1_555 yes
  C12    C11    H33    108.7(11)     1_555  1_555    1_555 yes
  H32    C11    H33    107.3(9)      1_555  1_555    1_555 yes
  C11    C12    C13    114.3(4)      1_555  1_555    1_555 yes
  C11    C12    O20    107.9(6)      1_555  1_555    1_555 yes
  C13    C12    O20    105.9(5)      1_555  1_555    1_555 yes
  C11    C12    H34    109.4(17)     1_555  1_555    1_555 yes
  C13    C12    H34    111.4(15)     1_555  1_555    1_555 yes
  O20    C12    H34    107.6(9)      1_555  1_555    1_555 yes
  C12    C13    C14    113.7(3)      1_555  1_555    1_555 yes
  C12    C13    H35    106.6(11)     1_555  1_555    1_555 yes
  C14    C13    H35    111.0(17)     1_555  1_555    1_555 yes
  C12    C13    H36    107.1(18)     1_555  1_555    1_555 yes
  C14    C13    H36    109.6(11)     1_555  1_555    1_555 yes
  H35    C13    H36    108.6(7)      1_555  1_555    1_555 yes
  C13    C14    C15    113.1(4)      1_555  1_555    1_555 yes
  C13    C14    N19    105.1(4)      1_555  1_555    1_555 yes
  C15    C14    N19    102.9(4)      1_555  1_555    1_555 yes
  C13    C14    H37    109.6(14)     1_555  1_555    1_555 yes
  C15    C14    H37    113.3(18)     1_555  1_555    1_555 yes
  N19    C14    H37    112.3(13)     1_555  1_555    1_555 yes
  C14    C15    C16    105.48(28)    1_555  1_555    1_555 yes
  C14    C15    H38    109.0(18)     1_555  1_555    1_555 yes
  C16    C15    H38    112.1(21)     1_555  1_555    1_555 yes
  C14    C15    H39    109.3(15)     1_555  1_555    1_555 yes
  C16    C15    H39    110.1(21)     1_555  1_555    1_555 yes
  H38    C15    H39    110.6(11)     1_555  1_555    1_555 yes
  C2     C16    C15    105.78(28)    1_555  1_555    1_555 yes
  C2     C16    H40    109.5(15)     1_555  1_555    1_555 yes
  C15    C16    H40    109.5(21)     1_555  1_555    1_555 yes
  C2     C16    H41    112.4(19)     1_555  1_555    1_555 yes
  C15    C16    H41    110.0(21)     1_555  1_555    1_555 yes
  H40    C16    H41    109.6(8)      1_555  1_555    1_555 yes
  N19    C17    H42    109.6(10)     1_555  1_555    1_555 yes
  N19    C17    H43    107.7(10)     1_555  1_555    1_555 yes
  H42    C17    H43    115.5(22)     1_555  1_555    1_555 yes
  N19    C17    H44    104.9(14)     1_555  1_555    1_555 yes
  H42    C17    H44    110.1(18)     1_555  1_555    1_555 yes
  H43    C17    H44    108.5(14)     1_555  1_555    1_555 yes
  C3     C18    O20    111.14(28)    1_555  1_555    1_555 yes
  C3     C18    O21    124.2(7)      1_555  1_555    1_555 yes
  O20    C18    O21    122.0(5)      1_555  1_555    1_555 yes
  H1     N19    C2     104.9(12)     1_555  1_555    1_555 yes
  H1     N19    C14    106.7(12)     1_555  1_555    1_555 yes
  C2     N19    C14    102.5(4)      1_555  1_555    1_555 yes
  H1     N19    C17    111.0(10)     1_555  1_555    1_555 yes
  C2     N19    C17    115.7(4)      1_555  1_555    1_555 yes
  C14    N19    C17    115.0(4)      1_555  1_555    1_555 yes
  C12    O20    C18    116.0(4)      1_555  1_555    1_555 yes
  N64    H46    O92    117.5(20)     1_555  1_555    1_555 yes
  C56    C47    C61    113.1(4)      1_555  1_555    1_555 yes
  C56    C47    N64    105.8(4)      1_555  1_555    1_555 yes
  C61    C47    N64    103.0(4)      1_555  1_555    1_555 yes
  C56    C47    H68    112.7(15)     1_555  1_555    1_555 yes
  C61    C47    H68    110.7(18)     1_555  1_555    1_555 yes
  N64    C47    H68    111.0(11)     1_555  1_555    1_555 yes
  C49    C48    C50    117.8(7)      1_555  1_555    1_555 yes
  C49    C48    C63    116.8(8)      1_555  1_555    1_555 yes
  C50    C48    C63    112.5(6)      1_555  1_555    1_555 yes
  C49    C48    H69    105.4(13)     1_555  1_555    1_555 yes
  C50    C48    H69    100.4(10)     1_555  1_555    1_555 yes
  C63    C48    H69    100.5(11)     1_555  1_555    1_555 yes
  C48    C49    O67    113.6(9)      1_555  1_555    1_555 yes
  C48    C49    H70    112.2(16)     1_555  1_555    1_555 yes
  O67    C49    H70    107.7(23)     1_555  1_555    1_555 yes
  C48    C49    H71    105.7(16)     1_555  1_555    1_555 yes
  O67    C49    H71    106.6(21)     1_555  1_555    1_555 yes
  H70    C49    H71    110.8(16)     1_555  1_555    1_555 yes
  C48    C50    C51    120.1(4)      1_555  1_555    1_555 yes
  C48    C50    C55    121.2(4)      1_555  1_555    1_555 yes
  C51    C50    C55    118.51(23)    1_555  1_555    1_555 yes
  C50    C51    C52    120.87(24)    1_555  1_555    1_555 yes
  C50    C51    H72    120.6(12)     1_555  1_555    1_555 yes
  C52    C51    H72    118.5(12)     1_555  1_555    1_555 yes
  C51    C52    C53    119.93(25)    1_555  1_555    1_555 yes
  C51    C52    H73    120.6(15)     1_555  1_555    1_555 yes
  C53    C52    H73    119.4(16)     1_555  1_555    1_555 yes
  C52    C53    C54    120.22(27)    1_555  1_555    1_555 yes
  C52    C53    H74    118.8(18)     1_555  1_555    1_555 yes
  C54    C53    H74    121.0(18)     1_555  1_555    1_555 yes
  C53    C54    C55    120.04(25)    1_555  1_555    1_555 yes
  C53    C54    H75    118.1(16)     1_555  1_555    1_555 yes
  C55    C54    H75    121.6(16)     1_555  1_555    1_555 yes
  C50    C55    C54    120.41(24)    1_555  1_555    1_555 yes
  C50    C55    H76    121.1(11)     1_555  1_555    1_555 yes
  C54    C55    H76    118.5(11)     1_555  1_555    1_555 yes
  C47    C56    C57    112.7(3)      1_555  1_555    1_555 yes
  C47    C56    H77    108.4(13)     1_555  1_555    1_555 yes
  C57    C56    H77    108.8(18)     1_555  1_555    1_555 yes
  C47    C56    H78    108.0(17)     1_555  1_555    1_555 yes
  C57    C56    H78    110.1(11)     1_555  1_555    1_555 yes
  H77    C56    H78    108.7(8)      1_555  1_555    1_555 yes
  C56    C57    C58    112.9(4)      1_555  1_555    1_555 yes
  C56    C57    O65    110.7(6)      1_555  1_555    1_555 yes
  C58    C57    O65    109.4(5)      1_555  1_555    1_555 yes
  C56    C57    H79    106.7(15)     1_555  1_555    1_555 yes
  C58    C57    H79    108.9(15)     1_555  1_555    1_555 yes
  O65    C57    H79    108.1(10)     1_555  1_555    1_555 yes
  C57    C58    C59    113.5(3)      1_555  1_555    1_555 yes
  C57    C58    H80    108.8(16)     1_555  1_555    1_555 yes
  C59    C58    H80    108.0(12)     1_555  1_555    1_555 yes
  C57    C58    H81    108.3(10)     1_555  1_555    1_555 yes
  C59    C58    H81    109.7(15)     1_555  1_555    1_555 yes
  H80    C58    H81    108.4(9)      1_555  1_555    1_555 yes
  C58    C59    C60    113.4(4)      1_555  1_555    1_555 yes
  C58    C59    N64    106.0(4)      1_555  1_555    1_555 yes
  C60    C59    N64    102.3(4)      1_555  1_555    1_555 yes
  C58    C59    H82    110.4(14)     1_555  1_555    1_555 yes
  C60    C59    H82    113.1(17)     1_555  1_555    1_555 yes
  N64    C59    H82    111.2(11)     1_555  1_555    1_555 yes
  C59    C60    C61    105.74(28)    1_555  1_555    1_555 yes
  C59    C60    H83    107.7(17)     1_555  1_555    1_555 yes
  C61    C60    H83    112.2(19)     1_555  1_555    1_555 yes
  C59    C60    H84    109.1(15)     1_555  1_555    1_555 yes
  C61    C60    H84    112.0(20)     1_555  1_555    1_555 yes
  H83    C60    H84    109.9(10)     1_555  1_555    1_555 yes
  C47    C61    C60    105.39(27)    1_555  1_555    1_555 yes
  C47    C61    H85    109.7(15)     1_555  1_555    1_555 yes
  C60    C61    H85    109.8(19)     1_555  1_555    1_555 yes
  C47    C61    H86    111.1(17)     1_555  1_555    1_555 yes
  C60    C61    H86    109.2(20)     1_555  1_555    1_555 yes
  H85    C61    H86    111.4(11)     1_555  1_555    1_555 yes
  N64    C62    H87    107.6(15)     1_555  1_555    1_555 yes
  N64    C62    H88    110.2(10)     1_555  1_555    1_555 yes
  H87    C62    H88    107.4(16)     1_555  1_555    1_555 yes
  N64    C62    H89    110.8(11)     1_555  1_555    1_555 yes
  H87    C62    H89    108.1(14)     1_555  1_555    1_555 yes
  H88    C62    H89    112.5(22)     1_555  1_555    1_555 yes
  C48    C63    O65    112.04(27)    1_555  1_555    1_555 yes
  C48    C63    O66    123.7(5)      1_555  1_555    1_555 yes
  O65    C63    O66    124.2(4)      1_555  1_555    1_555 yes
  H46    N64    C47    107.3(12)     1_555  1_555    1_555 yes
  H46    N64    C59    107.9(12)     1_555  1_555    1_555 yes
  C47    N64    C59    102.8(4)      1_555  1_555    1_555 yes
  H46    N64    C62    108.7(11)     1_555  1_555    1_555 yes
  C47    N64    C62    115.1(4)      1_555  1_555    1_555 yes
  C59    N64    C62    114.5(4)      1_555  1_555    1_555 yes
  C57    O65    C63    117.8(4)      1_555  1_555    1_555 yes
  O92    S91    O93    105.7(11)     1_555  1_555    1_555 yes
  O92    S91    O94    112.6(10)     1_555  1_555    1_555 yes
  O93    S91    O94    108.7(12)     1_555  1_555    1_555 yes
  O92    S91    O95    113.0(12)     1_555  1_555    1_555 yes
  O93    S91    O95    114.3(15)     1_555  1_555    1_555 yes
  O94    S91    O95    102.7(12)     1_555  1_555    1_555 yes
  H46    O92    S91    154(4)        1_555  1_555    1_555 yes
  S91    O95    H97    142(4)        1_555  1_555    3_465 yes
  O95    H97    O96    116.0(20)     3_465  1_555    1_555 yes
_pd_proc_ls_pref_orient_corr
; Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(6,6) = 0.214(14); 0:0:C(4,4) = -0.037(14); 
    0:0:C(6,-2) = -0.038(15); 0:0:C(2,-2) = -0.332(14); 0:0:C(4,-4) = -0.219(17); 
    0:0:C(2,2) = 0.123(13); 0:0:C(4,0) = 0.034(16); 0:0:C(6,-6) = 0.009(19); 
    0:0:C(6,4) = 0.102(14); 0:0:C(4,2) = 0.040(12); 0:0:C(6,2) = -0.301(15); 
    0:0:C(6,-4) = 0.099(20); 0:0:C(6,0) = 0.103(21); 0:0:C(2,0) = -0.466(13); 
    0:0:C(4,-2) = -0.233(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 model "isotropic" for atropine_sulfate_hydrate (microns)
  parameters: Size, G/L mix
    1.000, 1.000, 
  Mustrain model "generalized" for atropine_sulfate_hydrate (10^6^)
  parameters: S400, S040, S004, S220, S202, S022, S301, S103, S121, G/L mix
    635.520, 54760.696, 37.848, -1438.914, 102.136, 9996.752, 268.646, 
    8.960, -2955.326, 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        0.14917
_refine_ls_R_Fsqd_factor     0.12358
_pd_proc_ls_prof_R_factor     0.09596
_pd_proc_ls_prof_wR_factor    0.12394
_gsas_proc_ls_prof_R_B_factor   0.10844
_gsas_proc_ls_prof_wR_B_factor  0.15671
_pd_proc_ls_prof_wR_expected  0.04900
_diffrn_radiation_probe  x-ray
_diffrn_radiation_polarisn_ratio  0.9900
_pd_proc_ls_background_function
; Background function: "chebyschev" function with 3 terms:
    801(20), -1.23(4)e3, 726(20), 
  Background Debye function parameters: A, R, U:
    -8.55(16), 0.190, 0.100, 
    -6.5(5), 0.570, 0.100, 
    -8.5(3), 1.290, 0.100, 
    2.90(30), 1.850, 0.100, 
    -5.09(20), 2.420, 0.100, 
; 
_diffrn_ambient_temperature  295
_diffrn_ambient_pressure  100

# STRUCTURE FACTOR TABLE
_reflns_number_total  2221
_reflns_limit_h_min  7
_reflns_limit_h_max  7
_reflns_limit_k_min  0
_reflns_limit_k_max  0
_reflns_limit_l_min  -21
_reflns_limit_l_max  -21
_reflns_d_resolution_low    16.211
_reflns_d_resolution_high   1.193

# 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
  257.33837    0            0           0         
  275.07923    0            0           0         
  284.22056    0            0           0         
  288.91726    0            0           0         
  279.01597    0            0           0         
  260.77499    0            0           0         
  299.3008     0            0           0         
  298.58516    0            0           0         
  263.86105    0            0           0         
  305.11548    0            0           0         
  311.07497    0            0           0         
  292.56313    0            0           0         
  299.14632    0            0           0         
  295.51661    0            0           0         
  307.68312    0            0           0         
  306.83004    0            0           0         
  338.00953    0            0           0         
  342.70792    0            0           0         
  353.16304    0            0           0         
  322.26704    0            0           0         
  304.28097    0            0           0         
  289.95855    0            0           0         
  343.23981    0            0           0         
  328.40883    0            0           0         
  328.68489    0            0           0         
  324.22657    0            0           0         
  324.22497    0            0           0         
  322.40311    0            0           0         
  340.63425    0            0           0         
  356.42453    0            0           0         
  374.58079    0            0           0         
  346.14458    0            0           0         
  335.17422    0            0           0         
  309.07557    0            0           0         
  341.33273    0            0           0         
  363.55813    0            0           0         
  346.31252    0            0           0         
  341.58643    0            0           0         
  332.84663    0            0           0         
  375.42633    0            0           0         
  358.04449    0            0           0         
  372.0484     0            0           0         
  377.69651    0            0           0         
  340.61796    0            0           0         
  351.54793    0            0           0         
  374.17953    0            0           0         
  378.04486    0            0           0         
  357.27663    0            0           0         
  352.31367    0            0           0         
  344.17275    0            0           0         
  378.42715    0            0           0         
  375.14059    0            0           0         
  357.35639    0            0           0         
  364.28732    0            0           0         
  374.55221    0            0           0         
  349.35318    0            0           0         
  366.77156    0            0           0         
  372.7634     0            0           0         
  378.46066    0            0           0         
  369.80678    0            0           0         
  376.51177    0            0           0         
  350.99194    0            0           0         
  342.60202    0            0           0         
  375.64931    0            0           0         
  394.70947    0            0           0         
  391.27605    0            0           0         
  387.0894     0            0           0         
  392.80316    0            0           0         
  405.99231    0            0           0         
  401.82402    0            0           0         
  397.98007    0            0           0         
  379.88102    0            0           0         
  373.72394    0            0           0         
  382.24973    0            0           0         
  389.04296    0            0           0         
  350.6744     0            0           0         
  386.13637    0            0           0         
  422.9599     0            0           0         
  431.4603     0            0           0         
  352.20143    0            0           0         
  356.7105     0            0           0         
  362.94783    0            0           0         
  368.54348    0            0           0         
  390.06234    0            0           0         
  366.19722    0            0           0         
  398.89967    0            0           0         
  390.37477    0            0           0         
  357.72825    0            0           0         
  384.37829    0            0           0         
  379.1628     0            0           0         
  374.8894     0            0           0         
  364.51512    0            0           0         
  381.92848    0            0           0         
  400.66707    0            0           0         
  357.31315    0            0           0         
  374.57867    0            0           0         
  362.49286    0            0           0         
  395.26811    0            0           0         
  388.38745    0            0           0         
  380.34532    0            0           0         
  420.95432    0            0           0         
  430.30651    0            0           0         
  399.65343    0            0           0         
  367.7998     0            0           0         
  397.24616    0            0           0         
  390.13296    0            0           0         
  409.02327    0            0           0         
  398.24469    0            0           0         
  369.45581    0            0           0         
  362.74982    0            0           0         
  386.06236    0            0           0         
  363.80122    0            0           0         
  374.78967    0            0           0         
  389.34055    0            0           0         
  401.69327    0            0           0         
  397.97676    0            0           0         
  392.09129    0            0           0         
  415.87691    0            0           0         
  379.40065    0            0           0         
  379.47243    0            0           0         
  345.0122     0            0           0         
  381.62018    0            0           0         
  391.59985    0            0           0         
  380.5781     0            0           0         
  350.14954    0            0           0         
  353.76204    0            0           0         
  395.72233    0            0           0         
  379.72345    0            0           0         
  367.79753    0            0           0         
  386.65629    0            0           0         
  394.23554    0            0           0         
  390.77394    0            0           0         
  393.60713    0            0           0         
  383.6722     0            0           0         
  393.09001    0            0           0         
  364.14564    0            0           0         
  355.63241    0            0           0         
  334.52248    0            0           0         
  392.1476     0            0           0         
  418.39407    0            0           0         
  376.27209    0            0           0         
  369.87349    0            0           0         
  346.75803    0            0           0         
  362.72022    0            0           0         
  344.95826    0            0           0         
  394.753      0            0           0         
  387.85213    0            0           0         
  341.47184    0            0           0         
  355.10229    0            0           0         
  344.03828    0            0           0         
  373.10027    0            0           0         
  355.71039    0            0           0         
  400.14398    0            0           0         
  395.13311    0            0           0         
  360.49512    0            0           0         
  374.47365    0            0           0         
  352.6667     0            0           0         
  353.08572    0            0           0         
  377.81729    0            0           0         
  384.37125    0            0           0         
  411.19109    0            0           0         
  360.62124    0            0           0         
  358.0343     0            0           0         
  364.52837    0            0           0         
  393.0938     0            0           0         
  403.71074    0            0           0         
  374.65384    0            0           0         
  401.24151    0            0           0         
  375.55858    0            0           0         
  396.26975    0            0           0         
  384.95456    0            0           0         
  354.06423    0            0           0         
  345.08627    0            0           0         
  376.06831    0            0           0         
  378.85655    0            0           0         
  341.29203    0            0           0         
  391.32854    0            0           0         
  379.23958    0            0           0         
  348.4271     0            0           0         
  357.85715    0            0           0         
  381.96627    0            0           0         
  378.69156    0            0           0         
  374.61958    0            0           0         
  363.87097    0            0           0         
  339.50022    0            0           0         
  325.52091    0            0           0         
  326.89646    0            0           0         
  352.31928    0            0           0         
  332.20297    0            0           0         
  373.59659    0            0           0         
  316.90486    0            0           0         
  337.28412    0            0           0         
  328.24758    0            0           0         
  337.61256    0            0           0         
  365.11512    0            0           0         
  356.25865    0            0           0         
  381.60194    0            0           0         
  367.50167    0            0           0         
  357.40927    0            0           0         
  382.94947    0            0           0         
  364.18529    0            0           0         
  342.43707    0            0           0         
  356.48803    0            0           0         
  340.009      0            0           0         
  349.1674     0            0           0         
  380.44955    0            0           0         
  354.73689    0            0           0         
  385.14959    0            0           0         
  343.51906    0            0           0         
  339.56262    0            0           0         
  369.26456    0            0           0         
  367.98075    0            0           0         
  326.98896    0            0           0         
  377.59636    0            0           0         
  353.91691    0            0           0         
  365.01905    0            0           0         
  340.50409    0            0           0         
  346.07867    0            0           0         
  348.02232    0            0           0         
  368.47087    0            0           0         
  368.71964    0            0           0         
  374.95038    0            0           0         
  362.67176    0            0           0         
  379.53776    0            0           0         
  377.85221    0            0           0         
  363.03806    0            0           0         
  407.35595    0            0           0         
  398.9209     0            0           0         
  372.20216    0            0           0         
  370.7375     0            0           0         
  381.59288    0            0           0         
  364.00304    0            0           0         
  363.69738    0            0           0         
  378.82439    0            0           0         
  367.68493    0            0           0         
  396.12219    0            0           0         
  359.19469    0            0           0         
  326.66537    0            0           0         
  339.28795    0            0           0         
  362.53232    0            0           0         
  399.44771    0            0           0         
  375.81559    0            0           0         
  370.36141    0            0           0         
  333.39113    0            0           0         
  308.51143    0            0           0         
  304.39326    0            0           0         
  330.51118    0            0           0         
  328.40414    0            0           0         
  354.46349    0            0           0         
  369.83212    0            0           0         
  361.01469    0            0           0         
  393.32628    0            0           0         
  388.89184    0            0           0         
  361.55686    0            0           0         
  349.49757    0            0           0         
  351.75323    0            0           0         
  384.70722    0            0           0         
  336.53458    0            0           0         
  335.19415    0            0           0         
  377.26245    0            0           0         
  379.91412    0            0           0         
  378.36889    0            0           0         
  370.76427    0            0           0         
  377.1608     0            0           0         
  367.71184    0            0           0         
  331.75554    0            0           0         
  366.2544     0            0           0         
  351.4126     0            0           0         
  334.67192    0            0           0         
  355.5846     0            0           0         
  347.79628    0            0           0         
  333.31375    0            0           0         
  334.24009    0            0           0         
  364.34334    0            0           0         
  378.66139    0            0           0         
  394.96954    0            0           0         
  368.81852    0            0           0         
  365.26783    0            0           0         
  310.88963    0            0           0         
  310.07503    0            0           0         
  345.17053    0            0           0         
  368.23308    0            0           0         
  356.60535    0            0           0         
  342.9616     0            0           0         
  312.26022    0            0           0         
  355.19892    0            0           0         
  371.05878    0            0           0         
  347.85563    0            0           0         
  319.41406    0            0           0         
  325.98462    0            0           0         
  345.46028    0            0           0         
  344.67829    0            0           0         
  322.71976    0            0           0         
  324.0434     0            0           0         
  357.7117     0            0           0         
  349.89018    0            0           0         
  360.02055    0            0           0         
  345.01803    0            0           0         
  299.24217    0            0           0         
  335.34566    0            0           0         
  350.86931    0            0           0         
  357.54208    0            0           0         
  325.21591    0            0           0         
  336.13497    0            0           0         
  355.40741    0            0           0         
  353.49966    0            0           0         
  361.21474    0            0           0         
  354.3919     0            0           0         
  359.50165    0            0           0         
  332.446      0            0           0         
  344.29396    0            0           0         
  381.76532    0            0           0         
  340.40642    0            0           0         
  303.31312    0            0           0         
  308.52483    0            0           0         
  335.32491    0            0           0         
  347.46323    0            0           0         
  373.70908    0            0           0         
  365.92501    0            0           0         
  347.56131    0            0           0         
  356.31286    0            0           0         
  320.92161    0            0           0         
  330.5962     0            0           0         
  369.90517    0            0           0         
  345.17498    0            0           0         
  335.82208    0            0           0         
  349.49313    0            0           0         
  356.52119    0            0           0         
  339.47356    0            0           0         
  335.15691    0            0           0         
  334.17777    0            0           0         
  337.50144    0            0           0         
  361.51928    0            0           0         
  393.89777    0            0           0         
  376.66809    0            0           0         
  365.489      0            0           0         
  358.33583    0            0           0         
  374.92305    0            0           0         
  360.07388    0            0           0         
  323.50896    0            0           0         
  342.27179    0            0           0         
  333.69371    0            0           0         
  333.93568    0            0           0         
  339.32829    0            0           0         
  354.54673    0            0           0         
  333.38059    0            0           0         
  318.9157     0            0           0         
  332.9879     0            0           0         
  344.33826    0            0           0         
  360.55372    0            0           0         
  361.45237    0            0           0         
  338.31716    0            0           0         
  327.91002    0            0           0         
  320.18848    0            0           0         
  339.8223     0            0           0         
  350.02705    0            0           0         
  335.88752    0            0           0         
  331.34083    0            0           0         
  372.36927    0            0           0         
  384.76526    0            0           0         
  335.28183    0            0           0         
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  2377.81764   2292.81507   167.49279   0.00024129 
  2705.04178   2670.17049   167.49621   0.00021215 
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  1659.6291    1580.26806   167.53771   0.00034756 
  1294.69365   1331.09912   167.54184   0.000446  
  1107.34013   1126.25537   167.54602   0.00051955 
  952.39773    961.115      167.55026   0.00060456 
  803.87029    829.76779    167.55455   0.00071616 
  694.35739    726.24807    167.55891   0.00082951 
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  164.03254    188.3693     170.18488   0.00357409 
  199.26412    188.74097    170.202     0.002915  
  194.60357    189.13894    170.21917   0.00296683 
  193.42338    189.5653     170.23638   0.0029777 
  173.41975    190.02277    170.25364   0.00330346 
  175.45655    190.51385    170.27095   0.0032972 
  204.58287    191.04192    170.28831   0.00284002 
  171.68106    191.61017    170.30572   0.00334253 
  196.39252    192.22286    170.32317   0.00293562 
  209.01583    192.88407    170.34067   0.0027406 
  204.44047    193.6539     170.35822   0.00285644 
  156.75722    194.42871    170.37582   0.00368391 
  171.26014    195.26946    170.39346   0.00334857 
  192.57936    196.1843     170.41115   0.00300517 
  184.08608    197.1816     170.42889   0.00312994 
  179.1891     198.27235    170.44668   0.0031945 
  174.88871    199.46816    170.46451   0.00327416 
  185.09412    200.7843     170.48239   0.00310944 
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  193.3511     205.64222    170.53632   0.00298172 
  198.56474    207.64742    170.55439   0.00291559 
  223.58571    209.90041    170.5725    0.00258661 
  223.76564    212.44149    170.59066   0.00257257 
  217.17113    215.3213     170.60887   0.00263848 
  231.47057    218.59542    170.62713   0.00249092 
  233.34001    222.33203    170.64544   0.00246526 
  253.25035    226.60438    170.66379   0.00228503 
  222.38484    231.49997    170.68218   0.00260213 
  220.26753    237.11155    170.70063   0.00263757 
  265.10179    243.53889    170.71912   0.00216426 
  267.17485    250.89368    170.73766   0.00216247 
  303.08641    259.28167    170.75624   0.00190872 
  330.21348    268.81504    170.77487   0.00174606 
  317.0088     279.58269    170.79355   0.00181652 
  304.24329    291.65903    170.81228   0.00189457 
  324.91111    305.05497    170.83105   0.00178225 
  354.7774     319.71368    170.84986   0.00164519 
  378.94217    335.44034    170.86873   0.00152873 
  359.87886    351.83765    170.88764   0.00160077 
  370.29593    368.28941    170.90659   0.00155706 
  410.24161    383.87449    170.9256    0.00141183 
  399.74412    397.44032    170.94465   0.00144226 
  399.75956    407.70164    170.96374   0.00142904 
  433.01628    413.51811    170.98288   0.00132151 
  436.51224    414.16483    171.00207   0.00131759 
  443.58397    409.562      171.0213    0.0012979 
  441.03802    400.29566    171.04058   0.00130833 
  388.98258    387.44436    171.05991   0.00147743 
  399.32051    372.27275    171.07928   0.00144383 
  384.56347    355.99465    171.0987    0.0014892 
  359.24402    339.5755     171.11816   0.00160481 
  320.22332    323.71917    171.13767   0.00179996 
  293.14559    308.85171    171.15722   0.00197836 
  269.24731    295.21538    171.17682   0.00213559 
  277.05323    282.89258    171.19647   0.00206848 
  270.67639    271.88468    171.21616   0.00213952 
  239.60764    262.13596    171.2359    0.00241408 
  246.86459    253.55035    171.25568   0.00234403 
  247.89513    246.02796    171.27551   0.00233951 
  220.54       239.454      171.29538   0.0026264 
  207.46695    233.72384    171.3153    0.0027966 
  219.29592    228.7305     171.33527   0.0026413 
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  183.23493    211.8052     171.43577   0.00315729 
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  212.1646     207.54565    171.47629   0.00274784 
  197.56291    205.76332    171.49662   0.00293771 
  180.16303    204.169      171.51699   0.00321919 
  199.33306    202.73797    171.53741   0.00290973 
  186.17669    201.44779    171.55787   0.00308622 
  184.44395    200.28091    171.57837   0.00311113 
  199.20277    199.22252    171.59893   0.00289347 
  198.7913     198.2632     171.61952   0.00291854 
  208.0473     197.38469    171.64016   0.00283207 
  174.37197    196.5812     171.66085   0.00337173 
  176.84427    195.84529    171.68158   0.0032512 
  177.93958    195.16962    171.70235   0.003221  
  186.50373    194.54865    171.72317   0.00308329 
  211.08766    193.97671    171.74404   0.00272633 
  191.79191    193.62918    171.76495   0.00300383 
  188.07812    193.14297    171.7859    0.00305329 
  178.30491    192.69353    171.8069    0.00323234 
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  173.80249    191.8931     171.84903   0.00331776 
  178.65281    191.53663    171.87016   0.00326049 
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  179.18178    190.6146     171.93382   0.00326347 
  184.69138    190.35017    171.95513   0.00315998 
  197.8756     190.27417    171.97648   0.00293117 
  175.3962     190.04618    171.99788   0.00332761 
  168.90881    189.83439    172.01932   0.00342268 
  187.19717    189.63749    172.0408    0.0031104 
  216.33875    189.4546     172.06233   0.00269949 
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  210.84266    188.98023    172.12718   0.00274907 
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  203.38054    188.71818    172.17063   0.00286631 
  166.16493    188.60137    172.19242   0.00348112 
  180.55501    188.49331    172.21425   0.00321361 
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  173.76763    188.30124    172.25805   0.00333831 
  195.66753    188.21629    172.28002   0.00295169 
  202.3972     188.13823    172.30203   0.00285949 
  184.19173    188.06659    172.32408   0.00315635 
  196.52043    188.00107    172.34618   0.00297015 
  194.78433    187.94136    172.36832   0.00295742 
  194.32016    187.88709    172.3905    0.00300554 
  156.58661    187.83805    172.41273   0.00373339 
  192.69132    187.7939     172.435     0.00298667 
  169.05098    187.75446    172.45731   0.00342961 
  186.24801    187.71945    172.47967   0.00314599 
  179.10868    187.68871    172.50206   0.00324038 
  185.13567    187.66198    172.52451   0.0031357 
  196.72125    187.63911    172.54699   0.00294122 
  191.88042    187.61993    172.56952   0.00299676 
  185.20943    187.60426    172.59209   0.00310262 
  211.52215    187.59196    172.61471   0.00272481 
  210.88315    187.58287    172.63736   0.00273208 
  192.51119    187.57689    172.66006   0.00299012 
  187.87783    187.57385    172.68281   0.00308706 
  179.58907    187.57367    172.70559   0.00324866 
  163.2719     187.5762     172.72842   0.00359323 
  165.88119    187.58136    172.75129   0.0035147 
  175.63302    187.58907    172.7742    0.00330258 
  182.81111    187.5992     172.79716   0.00317236 
  204.41355    187.61169    172.82016   0.00281597 
  207.65445    187.62644    172.8432    0.00279571 
  175.00054    187.64339    172.86629   0.00332316 
  189.26136    187.66245    172.88941   0.00309294 
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  205.24139    187.70667    172.93579   0.00279757 
  194.32475    187.7317     172.95905   0.00296044 
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  185.5807     187.81778    173.02906   0.00310614 
  196.02778    187.84995    173.05248   0.00293097 
  199.22975    187.88382    173.07595   0.0029035 
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  170.23628    187.99495    173.14659   0.00335474 
  169.99055    188.03506    173.17022   0.00338737 
  178.92628    188.07665    173.1939    0.00322013 
  177.09788    188.11967    173.21762   0.00326623 
  194.77004    188.16412    173.24137   0.00295534 
  195.0215     188.20994    173.26517   0.00296656 
  179.48434    188.25712    173.28902   0.00323749 
  170.61183    188.30563    173.3129    0.00338456 
  173.04122    188.35544    173.33682   0.00335002 
  189.69405    188.40653    173.36079   0.00306113 
  196.53716    188.45888    173.3848    0.00291571 
  212.66898    188.51248    173.40885   0.00271303 
  190.57336    188.56729    173.43294   0.00303965 
  197.47807    188.62331    173.45707   0.00295464 
  180.49632    188.6805     173.48125   0.00320739 
  179.25587    188.73888    173.50547   0.00323673 
  181.35619    188.7984     173.52972   0.00318559 
  175.23045    188.85908    173.55402   0.00330974 
  193.57013    188.92086    173.57836   0.00295345 
  199.01513    188.98377    173.60274   0.00287428 
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  182.9244     189.11289    173.65163   0.00316575 
  169.80742    189.17909    173.67613   0.00341372 
  191.88894    189.24635    173.70068   0.00298354 
  194.018      189.31468    173.72526   0.00296917 
  191.10924    189.38407    173.74989   0.003015  
  172.30632    189.45452    173.77456   0.00335561 
  167.80834    189.52601    173.79927   0.00349627 
  190.2688     189.59853    173.82402   0.00305349 
  190.03909    189.6721     173.84881   0.00305311 
  177.85977    189.74669    173.87364   0.00327397 
  173.95345    189.82231    173.89852   0.00333766 
  183.83311    189.89895    173.92343   0.00314851 
  171.81521    189.97662    173.94838   0.00331337 
  217.72815    190.0553     173.97338   0.00265639 
  209.01353    190.135      173.99841   0.00275937 
  185.10283    190.21571    174.02349   0.00310781 
  192.3768     190.29743    174.0486    0.0029752 
  217.13564    190.43009    174.07376   0.00265805 
  200.96128    190.5139     174.09896   0.00288417 
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  200.22983    190.68457    174.14947   0.00286172 
  193.96059    190.77143    174.17479   0.00298818 
  187.16053    190.85931    174.20015   0.00312188 
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  170.76338    191.59935    174.40446   0.00339511 
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  176.35661    191.89261    174.45594   0.00328373 
  198.0853     191.9921     174.48174   0.00292463 
  182.75287    192.09267    174.50758   0.00323309 
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  205.76086    192.29704    174.55937   0.00280869 
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  196.3073     193.85438    174.92637   0.00293545 
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  188.79954    194.09598    174.97942   0.00304549 
  198.60862    194.21868    175.00601   0.00289928 
  180.9131     194.34266    175.03263   0.003187  
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  184.24425    194.59454    175.086     0.00313212 
  178.89472    194.72248    175.11274   0.00321462 
  181.539      194.85177    175.13952   0.00318211 
  184.35405    194.98242    175.16634   0.00317583 
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  196.56592    195.93672    175.35516   0.0029333 
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  161.69418    198.07734    175.73844   0.00357911 
  198.42       198.24345    175.7661    0.00291426 
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  157.58139    198.58148    175.82154   0.0036806 
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  193.6346     206.25127    176.81586   0.00302057 
  207.35397    206.52395    176.84493   0.002792  
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  212.17789    216.77468    177.70366   0.00271917 
  223.17921    217.23578    177.7338    0.00256242 
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  243.32461    223.05087    178.0677    0.00237203 
  205.71036    223.65132    178.09826   0.00278163 
  214.21216    224.26616    178.12886   0.00267807 
  197.32445    224.89611    178.15949   0.00293341 
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  240.36546    230.55125    178.4058    0.00240474 
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  276.52588    232.16282    178.46771   0.00207959 
  277.53925    233.00303    178.49873   0.00207722 
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  292.82535    234.75705    178.56085   0.00197337 
  278.56264    235.67318    178.59196   0.00206865 
  300.38675    236.61683    178.62311   0.00190651 
  335.16045    237.58948    178.65429   0.001725  
  334.73386    238.59213    178.68551   0.00172435 
  352.61975    239.62663    178.71675   0.0016291 
  326.92503    240.69403    178.74804   0.00176646 
  354.72078    241.7964     178.77935   0.00161802 
  362.59674    242.93494    178.8107    0.00158644 
  360.60248    244.112      178.84209   0.00159473 
  369.29669    245.3291     178.87351   0.0015609 
  389.31102    246.58831    178.90496   0.00148165 
  442.67279    247.89207    178.93644   0.00130205 
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  525.1735     258.4771     179.15778   0.00110569 
  541.84934    260.23443    179.18953   0.00106454 
  582.75747    262.0643     179.22132   0.000985  
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  627.27952    265.95805    179.28499   0.00091445 
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  1431.94112   319.2767     179.83152   0.00040253 
  1466.3923    324.22226    179.86397   0.000393  
  1523.00989   329.48377    179.89644   0.00037876 
  1638.38544   335.09324    179.92895   0.00035127 
  1758.22411   341.08002    179.96149   0.00032827 
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  1993.99519   494.43046    180.42044   0.00028839 
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  1551.16345   702.19587    180.6855    0.00037055 
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  1303.607     776.79224    180.75209   0.00044016 
  1221.38617   817.49532    180.78542   0.00047042 
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  1170.07073   904.27515    180.85219   0.00049079 
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  954.08976    1038.19637   180.95258   0.00060506 
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  873.2306     1118.16025   181.01966   0.00065949 
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  760.83893    1217.06956   181.1542    0.0007572 
  750.42669    1227.03563   181.18791   0.00076745 
  825.89289    1232.58182   181.22165   0.00069795 
  772.43614    1235.50925   181.25543   0.00074382 
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  817.08166    1253.16448   181.35693   0.00070556 
  900.12936    1272.15277   181.39083   0.00064076 
  932.76188    1303.68457   181.42476   0.00061905 
  1049.08936   1351.90372   181.45871   0.00055103 
  1180.81877   1421.3694    181.4927    0.00048874 
  1219.51376   1516.82427   181.52672   0.00047268 
  1365.57626   1643.20981   181.56077   0.00042227 
  1527.84237   1805.02574   181.59485   0.00037712 
  1898.72677   2005.90071   181.62896   0.00030364 
  2148.42425   2247.86045   181.6631    0.00026794 
  2517.85756   2529.36668   181.69727   0.0002286 
  2959.50485   2843.4267    181.73147   0.00019413 
  3222.54866   3173.31674   181.76571   0.0001785 
  3795.03611   3489.52951   181.79997   0.00015172 
  4190.71903   3748.40365   181.83426   0.00013746 
  4444.72068   3900.85922   181.86858   0.00012927 
  4617.19539   3910.17489   181.90293   0.00012442 
  4462.63265   3770.74089   181.93732   0.00012891 
  3965.04101   3511.43544   181.97173   0.00014518 
  3819.07014   3179.98143   182.00617   0.00015086 
  3309.39167   2822.47359   182.04065   0.00017411 
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  1986.63968   1865.82528   182.14424   0.00029024 
  1732.87673   1620.37746   182.17884   0.00033298 
  1424.57607   1413.32883   182.21346   0.00040411 
  1274.95096   1241.41935   182.24811   0.00045179 
  1054.9835    1100.2285    182.28279   0.00054738 
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  841.12541    891.74459    182.35224   0.00068574 
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  634.19907    659.90552    182.4915    0.00091235 
  582.96562    623.97645    182.52639   0.00098968 
  525.32124    593.31481    182.56131   0.00109703 
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  426.88806    489.8701     182.73634   0.00135116 
  428.10033    475.70876    182.77143   0.00134664 
  388.41185    463.02648    182.80655   0.00147801 
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  333.43265    423.78607    182.94733   0.0017298 
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  300.15324    355.42052    183.69398   0.00192299 
  330.39088    354.92398    183.72984   0.00174432 
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  345.08635    358.61829    184.12623   0.00167028 
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  370.0975     370.67924    184.41661   0.00155313 
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  325.29322    377.26333    184.52596   0.00177152 
  376.12871    379.70601    184.56247   0.00152929 
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  411.65407    387.70879    184.67214   0.00139758 
  377.10183    390.57914    184.70875   0.00151903 
  360.17466    393.5398     184.74539   0.0016013 
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  407.26662    406.31596    184.89222   0.00141476 
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  405.61714    413.41123    184.9658    0.00141867 
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  694.55085    786.6749     186.346     0.000833  
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  2923.69573   3295.21404   188.65737   0.0001975 
  2735.51417   3212.01056   188.69662   0.00021078 
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  2468.67286   3103.03358   188.85387   0.00023394 
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  2823.52228   3375.48806   189.01148   0.00020393 
  2952.18327   3507.27473   189.05095   0.00019554 
  3241.04576   3664.64694   189.09043   0.00017751 
  3361.85832   3846.25808   189.12994   0.00017123 
  3571.57978   4049.55039   189.16946   0.00016101 
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  4166.42546   4500.05108   189.24859   0.00013835 
  4347.00646   4730.75059   189.28819   0.00013249 
  4602.25023   4950.23341   189.32781   0.00012507 
  4908.95498   5146.31252   189.36745   0.00011723 
  5039.59591   5307.68719   189.40712   0.00011436 
  5277.55948   5426.2128    189.44681   0.00010936 
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  5379.45562   5520.58291   189.52625   0.00010705 
  5622.66394   5497.00507   189.566     0.00010224 
  5786.59947   5428.89729   189.60578   0.00009959 
  5669.07847   5318.8321    189.64558   0.00010187 
  5691.4575    5169.71172   189.6854    0.00010106 
  5604.96256   4985.28451   189.72525   0.00010261 
  5492.14351   4770.93917   189.76512   0.00010487 
  5419.27137   4533.26803   189.805     0.00010625 
  5288.52247   4280.07729   189.84492   0.00010891 
  5212.05695   4019.04382   189.88485   0.00011042 
  5005.77194   3757.4943    189.9248    0.00011485 
  4688.21412   3501.47804   189.96478   0.00012261 
  4409.6378    3255.55429   190.00478   0.00013049 
  4105.37102   3023.03896   190.0448    0.0001406 
  3726.74423   2805.70864   190.08485   0.00015488 
  3471.03914   2604.586     190.12491   0.00016589 
  3218.70677   2419.66701   190.165     0.00017869 
  2844.89207   2250.64273   190.20511   0.0002023 
  2647.007     2096.63867   190.24524   0.00021801 
  2458.80162   1956.74039   190.28539   0.00023414 
  2150.60448   1829.8863    190.32557   0.00026809 
  1931.08944   1714.92042   190.36576   0.00029852 
  1748.57268   1610.82314   190.40598   0.00032919 
  1536.19126   1516.49753   190.44622   0.00037688 
  1433.83046   1431.03343   190.48648   0.00040276 
  1313.62057   1353.48398   190.52676   0.00043863 
  1200.64892   1283.0781    190.56707   0.00047917 
  1132.67471   1219.02946   190.60739   0.00050838 
  1105.27814   1160.69141   190.64774   0.00052054 
  982.5054     1107.46691   190.68811   0.00058686 
  864.52913    1058.79229   190.7285    0.00066593 
  880.02901    1014.21222   190.76891   0.00065321 
  802.60442    973.27068    190.80934   0.00071697 
  736.63399    935.61224    190.8498    0.00078327 
  771.41387    900.87684    190.89027   0.00074811 
  653.50631    868.78786    190.93077   0.00088375 
  682.78845    839.06267    190.97129   0.00084681 
  642.30629    811.4804     191.01182   0.00089549 
  597.81948    785.83923    191.05238   0.00096319 
  597.10581    761.94679    191.09297   0.00096527 
  644.81526    739.65647    191.13357   0.00089171 
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  649.34848    595.83559    206.47598   0.00109475 
  624.37617    615.40133    206.52185   0.00113956 
  616.91777    637.05212    206.56772   0.00115204 
  660.76504    661.12297    206.61361   0.00108273 
  676.6834     688.00469    206.65951   0.00105904 
  743.92892    718.22517    206.70541   0.0009593 
  787.86345    752.4158     206.75133   0.00090642 
  822.93114    791.429      206.79725   0.00086391 
  806.48278    836.30521    206.84318   0.00087671 
  849.69201    888.42027    206.88912   0.00083669 
  945.58728    949.46604    206.93507   0.00074969 
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  1074.20251   1107.16618   207.027     0.00066489 
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  1366.02683   1331.54266   207.11896   0.00052061 
  1493.05509   1477.43328   207.16496   0.00047708 
  1645.22209   1651.06014   207.21096   0.00043333 
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  2132.87074   2096.46161   207.30299   0.00033205 
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  2702.14089   2689.4107    207.39505   0.00026307 
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  3532.95014   3412.98349   207.48715   0.00020133 
  3983.91462   3792.57473   207.53321   0.00017762 
  4268.44479   4146.9052    207.57928   0.00016611 
  4670.00555   4435.15641   207.62536   0.00015198 
  4690.07579   4613.87815   207.67145   0.00015143 
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  4700.54859   4545.0846    207.76365   0.00015092 
  4531.63501   4315.94729   207.80976   0.00015652 
  4260.54998   4005.71253   207.85588   0.00016669 
  3988.16085   3657.8445    207.90201   0.00017817 
  3583.52713   3306.94983   207.94815   0.00019861 
  3208.92511   2976.26475   207.99429   0.00022124 
  2809.43468   2678.34194   208.04044   0.00025347 
  2447.9362    2418.80942   208.08661   0.00029154 
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  1652.84413   1753.86873   208.27133   0.00043159 
  1515.65942   1666.44118   208.31753   0.00046985 
  1425.60621   1603.73757   208.36374   0.00049971 
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  1330.2194    1541.29104   208.45618   0.00053483 
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  1322.51674   1576.98334   208.5949    0.00053856 
  1320.71047   1619.96548   208.64115   0.0005396 
  1372.28634   1678.68847   208.68742   0.00051856 
  1430.48996   1753.96573   208.73369   0.00049792 
  1529.66763   1847.07157   208.77997   0.000467  
  1642.15134   1959.59364   208.82625   0.00043499 
  1763.05996   2093.55704   208.87255   0.00040403 
  1980.62386   2251.09892   208.91885   0.00035788 
  2144.77094   2434.72369   208.96516   0.00033036 
  2339.95327   2646.87285   209.01147   0.00030411 
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  3820.88085   4196.73612   209.24316   0.00018635 
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  5551.0836    4630.22602   209.89285   0.00012801 
  5082.6566    4212.7588    209.93931   0.00014001 
  4567.61288   3819.2423    209.98577   0.00015581 
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  3828.71318   3125.98482   210.07872   0.00018576 
  3385.51018   2829.42399   210.12521   0.00021018 
  3097.97945   2565.31073   210.1717    0.00022978 
  2671.49174   2331.3253    210.2182    0.000267  
  2330.7634    2125.05941   210.2647    0.00030502 
  2147.07726   1943.8585    210.31122   0.00033213 
  1899.4877    1784.9059    210.35774   0.00037598 
  1677.49214   1645.69957   210.40426   0.00042484 
  1632.2017    1523.72305   210.45079   0.00043708 
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  1335.76983   1322.93809   210.54388   0.00053323 
  1190.86807   1240.34055   210.59043   0.00060064 
  1033.98155   1167.42467   210.63698   0.00069356 
  1066.69332   1102.86702   210.68355   0.00066635 
  984.8865     1045.52706   210.73012   0.00072134 
  875.42036    994.38321    210.77669   0.00081344 
  878.55409    948.63458    210.82328   0.00081333 
  775.9058     907.55069    210.86987   0.00092084 
  776.43832    870.56888    210.91646   0.00091713 
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  638.91465    754.76275    211.1029    0.00111435 
  612.58115    732.23713    211.14953   0.0011657 
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  539.8122     676.49619    211.28944   0.0013257 
  521.93736    661.36165    211.33609   0.00135735 
  521.64881    647.74285    211.38275   0.00135998 
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  448.87471    573.83958    211.89634   0.0015855 
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  479.7475     546.7857     212.22353   0.00147867 
  480.13507    540.29957    212.27029   0.00147931 
  476.41486    533.28674    212.31706   0.00150043 
  449.56021    525.941      212.36383   0.00158713 
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  449.44608    511.03437    212.45739   0.00158272 
  440.21925    503.81619    212.50418   0.00161725 
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  423.40871    490.46706    212.59778   0.00168625 
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  406.74774    469.67569    212.78502   0.00174021 
  412.17138    465.80478    212.83185   0.00172122 
  431.17236    462.45183    212.87868   0.0016533 
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  431.23059    457.24167    212.97235   0.00165444 
  428.64001    455.35539    213.01919   0.00165828 
  403.03645    453.92753    213.06604   0.00175211 
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  435.74419    452.40145    213.15975   0.00162918 
  435.44108    452.28345    213.20662   0.00162766 
  419.71527    452.58651    213.25349   0.001691  
  474.70611    453.30615    213.30036   0.00149696 
  458.84687    454.44114    213.34724   0.00154751 
  421.97883    455.99154    213.39412   0.00167702 
  431.79296    457.96155    213.441     0.00164924 
  477.26806    460.35588    213.4879    0.00149543 
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  434.48056    466.44955    213.58169   0.00163865 
  435.65208    470.16992    213.6286    0.00164164 
  453.50337    474.36022    213.67551   0.00157411 
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  473.05974    484.20717    213.76934   0.00150122 
  468.19191    489.90162    213.81626   0.00152469 
  480.50566    496.13762    213.86319   0.00147342 
  464.29513    502.93764    213.91012   0.0015239 
  479.28991    510.3216     213.95705   0.00148238 
  473.4159     518.31762    214.00399   0.00151502 
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  554.77098    546.20592    214.14484   0.00127902 
  528.25004    556.88784    214.19179   0.00134486 
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  575.65049    593.46855    214.33269   0.00124082 
  579.38133    607.28193    214.37966   0.00123326 
  607.75874    621.97426    214.42664   0.00116468 
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  651.19345    671.9464     214.56759   0.00109354 
  736.17641    690.88979    214.61458   0.00096524 
  727.84205    711.2025     214.66158   0.00097862 
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  1162.04183   1181.12907   215.22583   0.00061035 
  1201.33834   1250.70719   215.27287   0.000591  
  1256.53071   1324.65496   215.31992   0.00056376 
  1318.35705   1401.2696    215.36697   0.00053735 
  1306.26655   1477.72198   215.41402   0.00054226 
  1411.24518   1550.16553   215.46108   0.00050233 
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  700.29765    600.9973     219.80102   0.00102032 
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  682.03659    611.9154     220.03727   0.00104245 
  746.98825    618.3041     220.08452   0.00094663 
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  876.0327     659.45398    220.27353   0.00080929 
  884.26761    674.20704    220.32079   0.00080476 
  924.00683    691.09228    220.36804   0.00076604 
  971.91705    710.3399     220.4153    0.00072968 
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  924.95836    757.1642     220.50981   0.00076902 
  939.29043    785.50727    220.55707   0.00075321 
  969.69082    817.75351    220.60433   0.00073427 
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  1101.76868   896.39887    220.69884   0.00064485 
  1153.3186    944.20108    220.7461    0.00061758 
  1148.87021   998.79995    220.79336   0.0006214 
  1199.91168   1061.13069   220.84062   0.0005909 
  1259.66071   1132.29821   220.88787   0.000563  
  1294.364     1213.41707   220.93513   0.00054844 
  1441.23383   1305.76567   220.98239   0.00049282 
  1557.87027   1410.55459   221.02965   0.00045771 
  1751.76902   1529.10057   221.07691   0.00040591 
  1828.74385   1662.52373   221.12417   0.00038881 
  1944.94563   1811.68765   221.17143   0.00036454 
  2039.32982   1977.14353   221.21869   0.00034751 
  2218.22944   2158.49513   221.26595   0.0003211 
  2375.82244   2354.33316   221.31321   0.00029939 
  2597.11306   2561.27716   221.36047   0.00027261 
  2719.34197   2773.78487   221.40773   0.00026083 
  2957.99476   2983.12971   221.45498   0.00024032 
  3046.0065    3177.77424   221.50224   0.00023354 
  3119.33178   3343.58048   221.5495    0.00022761 
  3129.8282    3465.81424   221.59676   0.00022657 
  3207.95962   3531.98001   221.64402   0.0002211 
  3135.83585   3534.61615   221.69128   0.00022695 
  3083.09402   3473.46094   221.73853   0.00023053 
  3032.19373   3355.53411   221.78579   0.00023388 
  2990.35617   3193.07257   221.83305   0.00023751 
  2803.41928   3000.8289    221.88031   0.00025329 
  2738.62697   2792.87801   221.92756   0.00026011 
  2608.18144   2581.15223   221.97482   0.00027225 
  2429.70874   2374.54319   222.02207   0.00029275 
  2299.79459   2178.78887   222.06933   0.000309  
  2000.41978   1997.43916   222.11658   0.0003559 
  1910.48749   1832.00118   222.16384   0.00037154 
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  4610.11886   4657.15562   229.88704   0.00015449 
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  388.32488    366.72845    238.03407   0.00181858 
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  3051.50205   3088.27703   247.83248   0.00023293 
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  1201.73291   1264.98072   250.95653   0.00059099 
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  2216.07742   1980.39498   251.54733   0.00032037 
  2250.85903   1992.98936   251.58942   0.00031537 
  2202.9804    1988.58367   251.6315    0.00032246 
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  1269.40432   1340.85845   252.47007   0.00055899 
  1297.96923   1364.47528   252.51185   0.00054696 
  1278.61264   1396.34973   252.55361   0.00055623 
  1369.46314   1436.58175   252.59535   0.00051853 
  1433.8165    1484.93464   252.63709   0.00049537 
  1522.27677   1540.80691   252.6788    0.00046646 
  1601.97651   1602.7608    252.72051   0.00044509 
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  1338.29898   1277.19227   270.66355   0.00053211 
  1336.85537   1235.68723   270.6968    0.00053   
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  2814.19436   2529.80626   276.25728   0.00025287 
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  3734.49267   3630.6128    276.75667   0.00019075 
  3564.65592   3501.6901    276.78585   0.00019982 
  3292.27961   3360.57421   276.81501   0.00021584 
  3137.102     3211.60197   276.84415   0.00022672 
  2928.20634   3058.91733   276.87327   0.00024383 
  2775.52352   2905.78909   276.90237   0.00025761 
  2594.23813   2754.83561   276.93144   0.00027413 
  2478.05685   2608.32247   276.9605    0.00028744 
  2259.16901   2467.66422   276.98953   0.00031476 
  2196.28049   2333.8869    277.01854   0.0003245 
  2002.2645    2207.54801   277.04753   0.00035582 
  1950.61832   2089.11795   277.0765    0.00036465 
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  411.59285    501.5775     285.87075   0.00206821 
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  420.471      487.76221    285.93438   0.00202062 
  365.29451    483.89054    285.95555   0.00233355 
  378.624      480.39609    285.97669   0.00224144 
  395.00406    477.27187    285.99782   0.00214491 
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  366.97286    468.29776    286.08208   0.00232178 
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  364.03458    465.72731    286.12408   0.00235399 
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  333.30625    464.39387    286.24954   0.00256746 
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  384.04774    465.8091     286.29119   0.00221141 
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  408.7445     468.06818    286.33274   0.00207667 
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  353.42601    477.37054    286.43623   0.00241907 
  385.06271    479.87951    286.45686   0.0022137 
  387.73072    482.62363    286.47747   0.00220351 
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  380.43401    488.86176    286.51862   0.0022308 
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  385.83153    496.20521    286.55968   0.00221729 
  414.30292    500.33973    286.58018   0.00204975 
  415.39866    504.81083    286.60065   0.00205422 
  421.15262    509.64195    286.62111   0.00203308 
  400.92061    514.85848    286.64154   0.00213027 
  420.32464    520.4828     286.66194   0.00203355 
  413.69486    526.53239    286.68233   0.0020615 
  453.54908    533.02148    286.70269   0.00187275 
  454.92264    539.94856    286.72303   0.00187317 
  473.88239    547.29583    286.74335   0.00179576 
  468.92973    555.00863    286.76365   0.00182002 
  479.13523    563.00004    286.78392   0.00178361 
  501.98203    571.03779    286.80418   0.00170137 
  518.32148    579.10596    286.8244    0.00164012 
  510.85094    586.8894     286.84461   0.001669  
  527.57933    594.16924    286.8648    0.00161207 
  566.65383    600.77876    286.88496   0.00150728 
  581.83147    606.66163    286.9051    0.0014536 
  583.18334    611.8849     286.92522   0.00145525 
  570.56804    616.63252    286.94531   0.00149054 
  612.26317    621.14019    286.96539   0.00138404 
  571.81607    625.65269    286.98544   0.00148491 
  533.24099    630.38577    287.00546   0.0015857 
  556.55281    635.51427    287.02547   0.00153152 
  557.33208    641.15333    287.04545   0.00153273 
  536.40697    647.38193    287.06542   0.00158928 
  518.66389    654.2616     287.08535   0.00164491 
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  495.33387    670.10855    287.12517   0.00170809 
  531.97316    679.12515    287.14504   0.00159676 
  528.56213    688.91048    287.16489   0.00161176 
  513.1417     699.48597    287.18472   0.00165793 
  515.70093    710.87933    287.20452   0.00164339 
  559.44786    723.13023    287.2243    0.00151426 
  565.96264    736.27894    287.24407   0.00149779 
  588.07655    750.37271    287.2638    0.0014462 
  596.04183    765.45733    287.28352   0.00143409 
  621.30037    781.60239    287.30321   0.00136599 
  650.44692    798.86992    287.32288   0.00129919 
  653.70101    817.32754    287.34253   0.00130215 
  687.84572    837.06224    287.36216   0.00124222 
  694.05497    858.17079    287.38177   0.00122402 
  707.90013    880.74703    287.40135   0.00119957 
  739.78815    904.88791    287.42091   0.0011532 
  781.13846    930.72012    287.44044   0.00108856 
  823.17939    958.36726    287.45996   0.00103294 
  855.88392    987.96654    287.47945   0.00099939 
  957.48537    1019.64484   287.49892   0.0008934 
  998.20937    1053.57161   287.51837   0.00085487 
  1050.1545    1089.89868   287.5378    0.00080936 
  1112.2821    1128.77343   287.5572    0.00076503 
  1097.12288   1170.37835   287.57658   0.00077813 
  1215.32805   1214.88037   287.59594   0.00069843 
  1282.18387   1262.44894   287.61528   0.00066063 
  1315.27387   1313.2102    287.63459   0.0006452 
  1394.25082   1367.32879   287.65389   0.00061057 
  1460.89808   1424.90686   287.67316   0.00058241 
  1605.87468   1485.97967   287.6924    0.00052937 
  1672.537     1550.57631   287.71163   0.00050921 
  1807.50451   1618.64783   287.73083   0.00047019 
  1828.44821   1690.02168   287.75001   0.00046437 
  1901.18581   1764.38661   287.76917   0.00044764 
  1960.04394   1841.3581    287.78831   0.0004337 
  2043.95208   1920.37411   287.80742   0.00041551 
  2122.35487   2000.71264   287.82651   0.00039939 
  2123.9612    2081.47127   287.84558   0.00040023 
  2312.07213   2161.71766   287.86463   0.00036777 
  2332.76524   2240.36032   287.88365   0.00036464 
  2379.83352   2316.3338    287.90266   0.00035791 
  2469.98577   2388.7003    287.92164   0.00034453 
  2497.41229   2456.6724    287.9406    0.00034103 
  2607.81189   2519.6609    287.95953   0.00032592 
  2634.96308   2577.42695   287.97844   0.00032257 
  2754.63037   2630.05264   287.99734   0.00030849 
  2759.939     2677.74933   288.0162    0.0003086 
  2812.73978   2721.04364   288.03505   0.00030313 
  2881.08247   2760.47426   288.05387   0.00029575 
  2871.68841   2796.59145   288.07268   0.00029596 
  2934.98889   2829.65123   288.09146   0.00028994 
  2990.52606   2859.89635   288.11021   0.00028416 
  3016.31326   2887.21409   288.12895   0.00028158 
  3014.81208   2911.24703   288.14766   0.00028199 
  3057.67452   2931.34763   288.16635   0.00027786 
  3047.6266    2946.8616    288.18502   0.00027885 
  3045.89839   2956.99183   288.20367   0.0002796 
  3096.02635   2960.88797   288.22229   0.00027533 
  3051.75411   2957.97874   288.24089   0.00028   
  3116.52412   2947.8331    288.25947   0.00027297 
  3087.29514   2930.15503   288.27803   0.00027551 
  3019.94335   2904.99748   288.29656   0.00028187 
  3025.60201   2872.68628   288.31508   0.00028138 
  2992.66156   2833.66949   288.33357   0.000285  
  3081.63996   2788.58645   288.35203   0.00027597 
  3035.88155   2738.174     288.37048   0.00028042 
  2898.70976   2683.18658   288.3889    0.00029333 
  2876.75646   2624.36943   288.4073    0.00029674 
  2823.0726    2562.51033   288.42568   0.0003026 
  2832.43769   2498.31224   288.44404   0.00030129 
  2659.88899   2432.41622   288.46237   0.00032007 
  2688.94236   2365.39317   288.48069   0.00031525 
  2582.50845   2297.83394   288.49898   0.00032919 
  2464.32114   2230.20851   288.51724   0.00034634 
  2437.05411   2162.90281   288.53549   0.0003497 
  2312.98834   2096.36063   288.55371   0.00036754 
  2162.46212   2030.88768   288.57191   0.00039412 
  2039.43257   1966.75306   288.59009   0.00041779 
  1909.99469   1904.19667   288.60825   0.00044733 
  1809.53023   1843.458     288.62638   0.00047224 
  1802.96865   1784.68975   288.6445    0.00047041 
  1712.81664   1727.99858   288.66259   0.00049593 
  1598.13536   1673.54438   288.68065   0.00053365 
  1472.16126   1621.3959    288.6987    0.00058081 
  1390.10443   1571.6094    288.71672   0.00061366 
  1307.01482   1524.2016    288.73472   0.0006508 
  1304.79955   1479.25789   288.7527    0.00065172 
  1280.50437   1436.76248   288.77066   0.00066457 
  1215.73963   1396.71009   288.78859   0.00070215 
  1129.50743   1359.1137    288.8065    0.00075496 
  1107.90472   1323.96877   288.82439   0.00076463 
  1014.35873   1291.25976   288.84226   0.00083743 
  1049.75543   1260.95197   288.86011   0.00081395 
  1044.3498    1233.07598   288.87793   0.00081633 
  1008.73076   1207.59518   288.89573   0.00084243 
  1014.96881   1184.50197   288.91351   0.00083666 
  976.55094    1163.77229   288.93127   0.00087417 
  974.70397    1145.43846   288.949     0.00087504 
  936.87388    1129.46823   288.96671   0.00090511 
  921.45866    1115.84511   288.9844    0.0009256 
  969.70314    1104.58636   289.00207   0.00087606 
  937.60238    1095.64256   289.01972   0.00090689 
  912.80064    1088.97355   289.03734   0.00093127 
  934.2116     1084.49294   289.05494   0.00090991 
  936.47716    1082.11589   289.07252   0.00090987 
  965.03451    1081.63319   289.09008   0.0008828 
  1034.43637   1082.7926    289.10761   0.00082559 
  1053.58057   1085.26127   289.12512   0.00080469 
  1048.40669   1088.5503    289.14261   0.00081153 
  1066.8584    1092.08469   289.16008   0.00079854 
  1089.98734   1095.15797   289.17753   0.00078073 
  1063.09791   1097.01422   289.19495   0.00080219 
  1073.96933   1096.81701   289.21235   0.00079328 
  999.00838    1093.81345   289.22973   0.000857  
  1062.45903   1087.37134   289.24709   0.00079971 
  1085.40601   1077.09899   289.26442   0.00077868 
  1058.1381    1062.86401   289.28173   0.00080033 
  1121.71494   1044.83203   289.29903   0.00076045 
  1040.30089   1023.43707   289.31629   0.0008214 
  985.08427    999.31539    289.33354   0.00086443 
  1012.35056   973.19046    289.35076   0.00084103 
  940.63198    945.80518    289.36797   0.0009114 
  957.56629    917.85261    289.38514   0.00089441 
  930.93394    889.95113    289.4023    0.00091159 
  943.54945    862.56581    289.41944   0.00090023 
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  802.43693    786.58686    289.47071   0.00106384 
  821.42949    763.8689     289.48776   0.00103211 
  716.22518    742.54711    289.50478   0.00118905 
  734.93468    722.62682    289.52178   0.00115345 
  730.51379    704.0602     289.53876   0.00116182 
  648.60441    686.78837    289.55572   0.00131163 
  626.96611    670.74554    289.57266   0.00135572 
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  538.81758    606.52589    289.65701   0.00158594 
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  507.8633     578.38813    289.70735   0.00167588 
  476.07482    570.41407    289.72409   0.00179742 
  490.08161    563.07125    289.7408    0.00174638 
  468.76145    556.33319    289.75749   0.00181176 
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  430.18901    524.49062    289.87372   0.00198681 
  415.87827    522.07057    289.89024   0.00204129 
  415.28477    520.19857    289.90673   0.00204496 
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  400.02518    519.24901    289.98887   0.00212994 
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  396.70819    470.06627    290.27999   0.0021316 
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  383.996      453.8916     290.32782   0.00221065 
  340.02702    449.21751    290.34372   0.00251808 
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  353.81052    437.13105    290.39128   0.00242015 
  377.20917    433.68016    290.40709   0.00226022 
  349.03646    430.48162    290.42287   0.00247458 
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  329.77883    419.8241     290.4858    0.00257413 
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  348.9414     396.01843    290.77992   0.00245578 
  316.22873    395.54315    290.79518   0.00268391 
  315.33363    395.1302     290.81042   0.002696  
  301.71259    394.77848    290.82564   0.00281401 
  312.54683    394.48807    290.84083   0.00272098 
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  297.96721    394.09109    290.87115   0.00287943 
  332.17769    393.98445    290.88628   0.002585  
  325.04988    393.9396     290.90139   0.00262713 
  340.1004     393.95764    290.91647   0.00252701 
  320.70772    394.04064    290.93153   0.00264579 
  313.85709    394.186      290.94657   0.00270471 
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  330.75292    395.92868    291.02145   0.00255667 
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  325.13932    397.85357    291.06611   0.00261138 
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  315.82104    399.54444    291.09578   0.00270472 
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  322.45242    401.58894    291.12535   0.00263559 
  287.82818    402.7523     291.14011   0.00293264 
  290.80745    404.01496    291.15484   0.00293598 
  326.19512    405.38032    291.16956   0.00259635 
  323.1511     406.85347    291.18425   0.00263854 
  334.9556     408.43782    291.19892   0.00253668 
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  340.63959    411.95713    291.22819   0.00251051 
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  334.85519    415.97633    291.25737   0.00254649 
  315.04164    418.18339    291.27193   0.00269658 
  360.10125    420.52934    291.28647   0.00236667 
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  333.90376    425.65082    291.31548   0.00259633 
  325.56545    428.43369    291.32995   0.00261037 
  340.24181    431.37047    291.3444    0.00249786 
  393.93672    434.46261    291.35883   0.00215724 
  358.23338    437.71143    291.37323   0.00236731 
  369.63315    441.1205     291.38762   0.00231358 
  364.51509    444.6885     291.40198   0.00235067 
  345.45517    448.41593    291.41632   0.00247583 
  366.24951    452.30125    291.43064   0.00231761 
  362.01309    456.34471    291.44494   0.00237863 
  361.61449    460.5422     291.45921   0.00235164 
  373.65878    464.88877    291.47346   0.00227336 
  386.04185    469.38206    291.4877    0.00217516 
  391.82551    474.02111    291.50191   0.00216817 
  401.18256    478.79547    291.51609   0.00211321 
  409.72872    483.70144    291.53026   0.00207946 
  428.5177     488.73753    291.5444    0.00198411 
  414.54192    493.89671    291.55853   0.0020511 
  461.36851    499.17411    291.57263   0.00183842 
  462.48559    504.56765    291.58671   0.00183374 
  468.19476    510.07618    291.60077   0.00181719 
  481.74302    515.6944     291.6148    0.00176097 
  470.59468    521.41962    291.62881   0.0018119 
  497.23771    527.25392    291.64281   0.00171471 
  556.08856    533.19489    291.65678   0.00152729 
  530.31021    539.24093    291.67073   0.0016113 
  529.71755    545.39736    291.68465   0.00160302 
  575.19552    551.67082    291.69856   0.00147493 
  565.35663    558.06955    291.71244   0.00150046 
  557.30105    564.60456    291.7263    0.0015352 
  607.61895    571.29878    291.74014   0.00141227 
  586.16308    578.18146    291.75396   0.00145737 
  636.73951    585.29245    291.76776   0.00133079 
  653.17915    592.67307    291.78153   0.00131522 
  671.0176     600.38486    291.79528   0.00126411 
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  728.42554    620.1551     295.41199   0.00117318 
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  2153.99645   2246.55742   295.88033   0.00039496 
  2290.53842   2397.76384   295.88465   0.000371  
  2414.46263   2539.92929   295.88896   0.00035231 
  2520.56273   2664.22615   295.89324   0.00033849 
  2624.95422   2761.06209   295.8975    0.00032511 
  2678.18046   2821.97406   295.90175   0.00031814 
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  1016.47225   1053.88871   296.10278   0.000838  
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  1066.58857   1122.12679   296.10917   0.00079688 
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  1430.71658   1433.13853   296.13699   0.00059218 
  1386.87341   1448.774     296.13999   0.00061362 
  1462.93671   1456.44954   296.14297   0.0005832 
  1500.94888   1455.67337   296.14593   0.00056877 
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  1520.62119   1429.24927   296.1518    0.00055708 
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  843.36664    565.1893     296.3759    0.00100903 
  857.4799     555.05144    296.37647   0.00099007 
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  801.19283    537.22607    296.37757   0.00106531 
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  773.39862    509.96735    296.37955   0.00110032 
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  743.24476    499.79623    296.38043   0.00113975 
  689.0461     495.43799    296.38085   0.00123405 
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  613.96919    471.39792    296.38427   0.00138868 
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  550.02574    470.75771    296.38484   0.00155663 
  541.69617    471.02095    296.385     0.00157673 
  542.10937    471.51906    296.38514   0.00157235 
  523.65514    472.24783    296.38526   0.00162389 
  509.4066     473.2084     296.38536   0.00167303 
  527.94502    474.40097    296.38544   0.00161758 
  522.2355     475.82787    296.38551   0.00162896 
  503.32846    477.4893     296.38556   0.00169919 
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
