data_AFTER_REVIEWER_COMME_publ


_publ_section_keywords
;
X-ray powder diffraction, Hirshfeld surface analysis, crystal structure
determination.
;
#Added by publCIF


_publcif_datablock.id '{233cb144-433a-4870-82e9-54bbc45808f3}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end

_pd_block_id
  2019-01-03T21:42|AFTER_REVIEWER_COMME|Samiran|d

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-01-03T21:42
_audit_author_name                     Samiran
_audit_update_record
;
2019-01-03T21:42  Initial CIF as created by GSAS2CIF

2019-01-03 # Formatted by publCIF
;

#=============================================================================
# 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            'Alok Kumar Mukherjee'
_publ_contact_author_address        
 'Department of Physics, Jadavpur University, Kolkata-700032, India'
_publ_contact_author_email           akm_ju@rediffmail.com
_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
;
Title (type here to add)
;

_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_address
_publ_author_footnote
_publ_author_email
'Ghosh, Soumen'
;
Department  of  Physics,  Chakdaha  College,  Chakdaha,  Nadia,  West  Bengal, 
Pin-741222,  India
;
.
;
samiranpramanik90@gmail.com
;
'Pramanik, Samiran'
;
Department of Physics, Jadavpur University, Kolkata-700032,
India

Department  of  Physics,  Dinabandhu  Mahavidyalaya  (Bongaon),  Bangaon,  West
 Bengal,  Pin-743235, India
;
.
;
samiranpramanik90@gmail.com
;
'Mukherjee, Alok Kumar'
;
Department of Physics, Jadavpur University, Kolkata-700032,
India
;
.
?







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

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add)
;

_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
;
Financial support from University Grants Commission (UGC), New Delhi, India to
SG through grant no. PSW-089/13-14 (ERO ID no. WGB- 017) dated 18-March-2014,
is acknowledged.
;



#=============================================================================
# 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                   light-brown
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        'GSAS (Larson and Von Dreele, 2000)'
_refine_ls_number_parameters           217
_refine_ls_goodness_of_fit_all         2.17
_refine_ls_number_restraints           240
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
'5-(trifluromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid'
_chemical_name_common            
 '5-(trifluromethyl)-1-phenyl-1H-pyrazole-4-carboxylic-acid'
_chemical_formula_moiety          C11H7F3N2O2
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   '-P 1'

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     300

_cell_special_details
?

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     'FOX (Favre-Nicolin and Cerný, 2004)'

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

# 8. Phase information from GSAS

_pd_phase_name
    "from G:/soumen da project sample/sg4/GSAS31.08.2016/SG4_best1.cif"
_cell_length_a                         18.1701(18)
_cell_length_b                         14.1169(7)
_cell_length_c                         7.0187(6)
_cell_angle_alpha                      96.4733(31)
_cell_angle_beta                       99.847(7)
_cell_angle_gamma                      68.519(5)
_cell_volume                           1648.14(24)
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M         "P -1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
      -1 -x,-y,-z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
C 
C1A     0.72540(29)  1.6780(4)    0.6043(7)    1.0        Uiso   0.069(4)      2
C 
C2A     0.78810(31)  1.6759(4)    0.5146(7)    1.0        Uiso   0.069(4)      2
C 
C3A     0.79137(31)  1.6419(4)    0.3216(7)    1.0        Uiso   0.069(4)      2
C 
C4A     0.73237(28)  1.6093(4)    0.2189(7)    1.0        Uiso   0.069(4)      2
C 
C5A     0.66937(32)  1.6117(4)    0.3092(7)    1.0        Uiso   0.069(4)      2
C 
C6A     0.6661(4)    1.6462(5)    0.5019(8)    1.0        Uiso   0.069(4)      2
N 
N1A     0.6122(4)    1.6336(6)    0.5962(9)    1.0        Uiso   0.054(6)      2
N 
N2A     0.6283(5)    1.5921(5)    0.7549(11)   1.0        Uiso   0.054(6)      2
C 
C7A     0.56738(34)  1.5806(4)    0.7993(8)    1.0        Uiso   0.069(4)      2
C 
C8A     0.5052(4)    1.6166(5)    0.6595(10)   1.0        Uiso   0.069(4)      2
C 
C9A     0.5342(5)    1.6516(5)    0.5251(11)   1.0        Uiso   0.069(4)      2
C 
C10A    0.4302(4)    1.6147(6)    0.6612(12)   1.0        Uiso   0.069(4)      2
O 
O1A     0.4188(7)    1.5750(9)    0.7973(18)   1.0        Uiso   0.096(6)      2
O 
O2A     0.3697(4)    1.6483(6)    0.5172(10)   1.0        Uiso   0.096(6)      2
C 
C11A    0.4880(6)    1.7273(7)    0.3709(15)   1.0        Uiso   0.069(4)      2
F 
F1A     0.4710(13)   1.6806(13)   0.2039(17)   1.0        Uiso   0.124(5)      2
F 
F2A     0.5327(9)    1.7781(12)   0.3416(25)   1.0        Uiso   0.124(5)      2
F 
F3A     0.4213(8)    1.7918(11)   0.4287(29)   1.0        Uiso   0.124(5)      2
C 
C1B     0.76171(27)  1.3049(5)    0.0786(7)    1.0        Uiso   0.069(4)      2
C 
C2B     0.74591(27)  1.2439(4)   -0.0791(8)    1.0        Uiso   0.069(4)      2
C 
C3B     0.80261(27)  1.1498(4)   -0.1191(7)    1.0        Uiso   0.069(4)      2
C 
C4B     0.87541(26)  1.1166(4)   -0.0016(7)    1.0        Uiso   0.069(4)      2
C 
C5B     0.89173(28)  1.1776(4)    0.1580(8)    1.0        Uiso   0.069(4)      2
C 
C6B     0.83447(31)  1.2729(5)    0.1985(9)    1.0        Uiso   0.069(4)      2
N 
N1B     0.8404(4)    1.3200(5)    0.3770(9)    1.0        Uiso   0.054(6)      2
N 
N2B     0.7853(5)    1.3540(6)    0.4801(10)   1.0        Uiso   0.054(6)      2
C 
C7B     0.80794(33)  1.3954(4)    0.6364(7)    1.0        Uiso   0.069(4)      2
C 
C8B     0.8841(4)    1.3858(5)    0.6435(9)    1.0        Uiso   0.069(4)      2
C 
C9B     0.9052(5)    1.3392(6)    0.4706(10)   1.0        Uiso   0.069(4)      2
C 
C10B    0.9253(5)    1.4263(5)    0.7915(9)    1.0        Uiso   0.069(4)      2
O 
O1B     0.9973(7)    1.4090(10)   0.7980(18)   1.0        Uiso   0.096(6)      2
O 
O2B     0.8834(4)    1.4906(5)    0.9286(9)    1.0        Uiso   0.096(6)      2
C 
C11B    0.9778(6)    1.3263(7)    0.3793(14)   1.0        Uiso   0.069(4)      2
F 
F1B     1.0035(10)   1.4015(12)   0.4327(33)   1.0        Uiso   0.124(5)      2
F 
F2B     0.9588(10)   1.3259(17)   0.1914(16)   1.0        Uiso   0.124(5)      2
F 
F3B     1.0337(9)    1.2393(11)   0.4269(30)   1.0        Uiso   0.124(5)      2
C 
C1C     0.64036(28)  0.8699(4)    0.0780(8)    1.0        Uiso   0.069(4)      2
C 
C2C     0.56314(30)  0.8828(4)   -0.0129(7)    1.0        Uiso   0.069(4)      2
C 
C3C     0.53946(30)  0.9099(4)   -0.2028(7)    1.0        Uiso   0.069(4)      2
C 
C4C     0.59270(27)  0.9255(4)   -0.3024(7)    1.0        Uiso   0.069(4)      2
C 
C5C     0.67008(31)  0.9123(4)   -0.2125(7)    1.0        Uiso   0.069(4)      2
C 
C6C     0.6944(4)    0.8855(5)   -0.0218(8)    1.0        Uiso   0.069(4)      2
N 
N1C     0.7714(4)    0.8726(6)    0.0626(10)   1.0        Uiso   0.054(6)      2
N 
N2C     0.8331(4)    0.8128(7)   -0.0064(11)   1.0        Uiso   0.054(6)      2
C 
C7C     0.89582(31)  0.8285(5)    0.0766(8)    1.0        Uiso   0.069(4)      2
C 
C8C     0.8755(4)    0.9052(6)    0.2152(10)   1.0        Uiso   0.069(4)      2
C 
C9C     0.7944(4)    0.9328(6)    0.2058(11)   1.0        Uiso   0.069(4)      2
C 
C10C    0.9288(5)    0.9428(7)    0.3363(11)   1.0        Uiso   0.069(4)      2
O 
O1C     0.9085(7)    0.9994(10)   0.4781(16)   1.0        Uiso   0.096(6)      2
O 
O2C     1.0066(5)    0.9125(6)    0.3029(10)   1.0        Uiso   0.096(6)      2
C 
C11C    0.7390(5)    1.0220(7)    0.3129(15)   1.0        Uiso   0.069(4)      2
F 
F1C     0.6671(7)    1.0500(12)   0.2149(25)   1.0        Uiso   0.124(5)      2
F 
F2C     0.7633(10)   1.0986(10)   0.3258(32)   1.0        Uiso   0.124(5)      2
F 
F3C     0.7364(11)   0.9984(13)   0.4886(18)   1.0        Uiso   0.124(5)      2
H 
H1A     0.72322      1.70061      0.73339      1.0        Uiso   0.08294       2
H 
H2A     0.82814      1.69695      0.58359      1.0        Uiso   0.08294       2
H 
H3A     0.83341      1.64065      0.26145      1.0        Uiso   0.08294       2
H 
H4A     0.73461      1.58571      0.0897       1.0        Uiso   0.08294       2
H 
H5A     0.62881      1.59072      0.23997      1.0        Uiso   0.08294       2
H 
H7A     0.56624      1.55082      0.9111       1.0        Uiso   0.08294       2
H 
H2A1    0.32936      1.63983      0.54245      1.0        Uiso   0.13181       2
H 
H1B     0.72293      1.36816      0.10369      1.0        Uiso   0.08294       2
H 
H2B     0.69667      1.26637     -0.1595       1.0        Uiso   0.08294       2
H 
H3B     0.79139      1.10983     -0.22732      1.0        Uiso   0.08294       2
H 
H4B     0.91322      1.05458     -0.03196      1.0        Uiso   0.08294       2
H 
H5B     0.94037      1.15594      0.23532      1.0        Uiso   0.08294       2
H 
H7B     0.77793      1.42415      0.73619      1.0        Uiso   0.08294       2
H 
H2B1    0.91303      1.51144      1.01144      1.0        Uiso   0.13181       2
H 
H1C     0.65533      0.85134      0.20622      1.0        Uiso   0.08294       2
H 
H2C     0.52677      0.87362      0.05513      1.0        Uiso   0.08294       2
H 
H3C     0.48815      0.91711     -0.26322      1.0        Uiso   0.08294       2
H 
H4C     0.5774       0.94377     -0.4298       1.0        Uiso   0.08294       2
H 
H5C     0.70636      0.92035     -0.28137      1.0        Uiso   0.08294       2
H 
H7C     0.94751      0.79342      0.04707      1.0        Uiso   0.08294       2
H 
H2C1    1.03391      0.93784      0.38577      1.0        Uiso   0.13181       2
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C11 H7 F3 N2 O2"
_chemical_formula_weight               256.18
_cell_formula_units_Z                  6

# 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
  C1A       C2A               1.382(5)  .      1_555  n
  C1A       C6A               1.377(6)  .      1_555  n
  C1A       H1A               0.92900   .      1_555  n
  C2A       C1A               1.382(5)  .      1_555  n
  C2A       C3A               1.389(5)  .      1_555  n
  C2A       H2A               0.92600   .      1_555  n
  C3A       C2A               1.389(5)  .      1_555  n
  C3A       C4A               1.380(5)  .      1_555  n
  C3A       H3A               0.92800   .      1_555  n
  C4A       C3A               1.380(5)  .      1_555  n
  C4A       C5A               1.388(5)  .      1_555  n
  C4A       H4A               0.93200   .      1_555  n
  C5A       C4A               1.388(5)  .      1_555  n
  C5A       C6A               1.388(6)  .      1_555  n
  C5A       H5A               0.93400   .      1_555  n
  C6A       C1A               1.377(6)  .      1_555  n
  C6A       C5A               1.388(6)  .      1_555  n
  C6A       N1A               1.345(6)  .      1_555  n
  N1A       C6A               1.345(6)  .      1_555  n
  N1A       N2A               1.257(6)  .      1_555  n
  N1A       C9A               1.358(6)  .      1_555  n
  N2A       N1A               1.257(6)  .      1_555  n
  N2A       C7A               1.269(6)  .      1_555  n
  C7A       N2A               1.269(6)  .      1_555  n
  C7A       C8A               1.346(6)  .      1_555  n
  C7A       H7A               0.93800   .      1_555  n
  C8A       C7A               1.346(6)  .      1_555  n
  C8A       C9A               1.371(6)  .      1_555  n
  C8A       C10A              1.374(6)  .      1_555  n
  C9A       N1A               1.358(6)  .      1_555  n
  C9A       C8A               1.371(6)  .      1_555  n
  C9A       C11A              1.520(6)  .      1_555  n
  C10A      C8A               1.374(6)  .      1_555  n
  C10A      O1A               1.242(7)  .      1_555  n
  C10A      O2A               1.342(6)  .      1_555  n
  O1A       C10A              1.242(7)  .      1_555  n
  O2A       C10A              1.342(6)  .      1_555  n
  O2A       H2A1              0.83600   .      1_555  n
  C11A      C9A               1.520(6)  .      1_555  n
  C11A      F1A               1.325(7)  .      1_555  n
  C11A      F2A               1.317(7)  .      1_555  n
  C11A      F3A               1.319(7)  .      1_555  n
  F1A       C11A              1.325(7)  .      1_555  n
  F2A       C11A              1.317(7)  .      1_555  n
  F3A       C11A              1.319(7)  .      1_555  n
  C1B       C2B               1.381(5)  .      1_555  n
  C1B       C6B               1.388(5)  .      1_555  n
  C1B       H1B               0.93300   .      1_555  n
  C2B       C1B               1.381(5)  .      1_555  n
  C2B       C3B               1.384(5)  .      1_555  n
  C2B       H2B               0.93800   .      1_555  n
  C3B       C2B               1.384(5)  .      1_555  n
  C3B       C4B               1.382(5)  .      1_555  n
  C3B       H3B               0.93400   .      1_555  n
  C4B       C3B               1.382(5)  .      1_555  n
  C4B       C5B               1.393(5)  .      1_555  n
  C4B       H4B               0.92200   .      1_555  n
  C5B       C4B               1.393(5)  .      1_555  n
  C5B       C6B               1.401(6)  .      1_555  n
  C5B       H5B               0.91900   .      1_555  n
  C6B       C1B               1.388(5)  .      1_555  n
  C6B       C5B               1.401(6)  .      1_555  n
  C6B       N1B               1.357(6)  .      1_555  n
  N1B       C6B               1.357(6)  .      1_555  n
  N1B       N2B               1.255(6)  .      1_555  n
  N1B       C9B               1.350(6)  .      1_555  n
  N2B       N1B               1.255(6)  .      1_555  n
  N2B       C7B               1.262(6)  .      1_555  n
  C7B       N2B               1.262(6)  .      1_555  n
  C7B       C8B               1.333(6)  .      1_555  n
  C7B       H7B               0.92600   .      1_555  n
  C8B       C7B               1.333(6)  .      1_555  n
  C8B       C9B               1.359(6)  .      1_555  n
  C8B       C10B              1.371(6)  .      1_555  n
  C9B       N1B               1.350(6)  .      1_555  n
  C9B       C8B               1.359(6)  .      1_555  n
  C9B       C11B              1.506(6)  .      1_555  n
  C10B      C8B               1.371(6)  .      1_555  n
  C10B      O1B               1.233(7)  .      1_555  n
  C10B      O2B               1.371(6)  .      1_555  n
  O1B       C10B              1.233(7)  .      1_555  n
  O2B       C10B              1.371(6)  .      1_555  n
  O2B       H2B1              0.82800   .      1_555  n
  C11B      C9B               1.506(6)  .      1_555  n
  C11B      F1B               1.303(7)  .      1_555  n
  C11B      F2B               1.305(7)  .      1_555  n
  C11B      F3B               1.309(6)  .      1_555  n
  F1B       C11B              1.303(7)  .      1_555  n
  F2B       C11B              1.305(7)  .      1_555  n
  F3B       C11B              1.309(6)  .      1_555  n
  C1C       C2C               1.394(5)  .      1_555  n
  C1C       C6C               1.390(6)  .      1_555  n
  C1C       H1C               0.93300   .      1_555  n
  C2C       C1C               1.394(5)  .      1_555  n
  C2C       C3C               1.381(5)  .      1_555  n
  C2C       H2C               0.93100   .      1_555  n
  C3C       C2C               1.381(5)  .      1_555  n
  C3C       C4C               1.376(5)  .      1_555  n
  C3C       H3C               0.93000   .      1_555  n
  C4C       C3C               1.376(5)  .      1_555  n
  C4C       C5C               1.393(5)  .      1_555  n
  C4C       H4C               0.92600   .      1_555  n
  C5C       C4C               1.393(5)  .      1_555  n
  C5C       C6C               1.386(5)  .      1_555  n
  C5C       H5C               0.92600   .      1_555  n
  C6C       C1C               1.390(6)  .      1_555  n
  C6C       C5C               1.386(5)  .      1_555  n
  C6C       N1C               1.377(6)  .      1_555  n
  N1C       C6C               1.377(6)  .      1_555  n
  N1C       N2C               1.267(6)  .      1_555  n
  N1C       C9C               1.353(6)  .      1_555  n
  N2C       N1C               1.267(6)  .      1_555  n
  N2C       C7C               1.271(6)  .      1_555  n
  C7C       N2C               1.271(6)  .      1_555  n
  C7C       C8C               1.359(6)  .      1_555  n
  C7C       H7C               0.93400   .      1_555  n
  C8C       C7C               1.359(6)  .      1_555  n
  C8C       C9C               1.370(6)  .      1_555  n
  C8C       C10C              1.392(6)  .      1_555  n
  C9C       N1C               1.353(6)  .      1_555  n
  C9C       C8C               1.370(6)  .      1_555  n
  C9C       C11C              1.510(6)  .      1_555  n
  C10C      C8C               1.392(6)  .      1_555  n
  C10C      O1C               1.224(7)  .      1_555  n
  C10C      O2C               1.372(6)  .      1_555  n
  O1C       C10C              1.224(7)  .      1_555  n
  O2C       C10C              1.372(6)  .      1_555  n
  O2C       H2C1              0.83500   .      1_555  n
  C11C      C9C               1.510(6)  .      1_555  n
  C11C      F1C               1.310(7)  .      1_555  n
  C11C      F2C               1.299(7)  .      1_555  n
  C11C      F3C               1.326(7)  .      1_555  n
  F1C       C11C              1.310(7)  .      1_555  n
  F2C       C11C              1.299(7)  .      1_555  n
  F3C       C11C              1.326(7)  .      1_555  n
  H1A       C1A               0.92900   .      1_555  n
  H2A       C2A               0.92600   .      1_555  n
  H3A       C3A               0.92800   .      1_555  n
  H4A       C4A               0.93200   .      1_555  n
  H5A       C5A               0.93400   .      1_555  n
  H7A       C7A               0.93800   .      1_555  n
  H2A1      O2A               0.83600   .      1_555  n
  H1B       C1B               0.93300   .      1_555  n
  H2B       C2B               0.93800   .      1_555  n
  H3B       C3B               0.93400   .      1_555  n
  H4B       C4B               0.92200   .      1_555  n
  H5B       C5B               0.91900   .      1_555  n
  H7B       C7B               0.92600   .      1_555  n
  H2B1      O2B               0.82800   .      1_555  n
  H1C       C1C               0.93300   .      1_555  n
  H2C       C2C               0.93100   .      1_555  n
  H3C       C3C               0.93000   .      1_555  n
  H4C       C4C               0.92600   .      1_555  n
  H5C       C5C               0.92600   .      1_555  n
  H7C       C7C               0.93400   .      1_555  n
  H2C1      O2C               0.83500   .      1_555  n

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
  C2A       C1A       C6A             119.86(34)      1_555  .      1_555  n
  C2A       C1A       H1A               120.3         1_555  .      1_555  n
  C6A       C1A       H1A               119.9         1_555  .      1_555  n
  C1A       C2A       C3A             120.19(34)      1_555  .      1_555  n
  C1A       C2A       H2A               119.9         1_555  .      1_555  n
  C3A       C2A       H2A               119.9         1_555  .      1_555  n
  C2A       C3A       C4A             120.14(34)      1_555  .      1_555  n
  C2A       C3A       H3A               120.2         1_555  .      1_555  n
  C4A       C3A       H3A               119.7         1_555  .      1_555  n
  C3A       C4A       C5A             119.51(34)      1_555  .      1_555  n
  C3A       C4A       H4A               120.4         1_555  .      1_555  n
  C5A       C4A       H4A               120.1         1_555  .      1_555  n
  C4A       C5A       C6A             120.18(34)      1_555  .      1_555  n
  C4A       C5A       H5A               120.0         1_555  .      1_555  n
  C6A       C5A       H5A               119.9         1_555  .      1_555  n
  C1A       C6A       C5A               120.1(4)      1_555  .      1_555  n
  C1A       C6A       N1A               119.5(4)      1_555  .      1_555  n
  C5A       C6A       N1A               119.5(4)      1_555  .      1_555  n
  C6A       N1A       N2A               124.8(4)      1_555  .      1_555  n
  C6A       N1A       C9A               125.5(4)      1_555  .      1_555  n
  N2A       N1A       C9A               109.2(4)      1_555  .      1_555  n
  N1A       N2A       C7A               111.0(4)      1_555  .      1_555  n
  N2A       C7A       C8A               109.3(4)      1_555  .      1_555  n
  N2A       C7A       H7A               125.2         1_555  .      1_555  n
  C8A       C7A       H7A               125.5         1_555  .      1_555  n
  C7A       C8A       C9A               105.4(4)      1_555  .      1_555  n
  C7A       C8A       C10A              124.3(4)      1_555  .      1_555  n
  C9A       C8A       C10A              130.3(4)      1_555  .      1_555  n
  N1A       C9A       C8A               105.1(4)      1_555  .      1_555  n
  N1A       C9A       C11A              123.1(5)      1_555  .      1_555  n
  C8A       C9A       C11A              128.5(4)      1_555  .      1_555  n
  C8A       C10A      O1A               118.6(5)      1_555  .      1_555  n
  C8A       C10A      O2A               123.2(5)      1_555  .      1_555  n
  O1A       C10A      O2A               118.1(5)      1_555  .      1_555  n
  C10A      O2A       H2A1              109.5         1_555  .      1_555  n
  C9A       C11A      F1A               111.6(6)      1_555  .      1_555  n
  C9A       C11A      F2A               108.6(6)      1_555  .      1_555  n
  C9A       C11A      F3A               110.2(6)      1_555  .      1_555  n
  F1A       C11A      F2A               107.6(6)      1_555  .      1_555  n
  F1A       C11A      F3A               109.5(6)      1_555  .      1_555  n
  F2A       C11A      F3A               109.3(7)      1_555  .      1_555  n
  C2B       C1B       C6B               120.5(4)      1_555  .      1_555  n
  C2B       C1B       H1B               119.2         1_555  .      1_555  n
  C6B       C1B       H1B               120.3         1_555  .      1_555  n
  C1B       C2B       C3B             120.21(34)      1_555  .      1_555  n
  C1B       C2B       H2B               119.9         1_555  .      1_555  n
  C3B       C2B       H2B               119.9         1_555  .      1_555  n
  C2B       C3B       C4B             120.17(34)      1_555  .      1_555  n
  C2B       C3B       H3B               119.3         1_555  .      1_555  n
  C4B       C3B       H3B               120.6         1_555  .      1_555  n
  C3B       C4B       C5B             119.96(33)      1_555  .      1_555  n
  C3B       C4B       H4B               119.3         1_555  .      1_555  n
  C5B       C4B       H4B               120.7         1_555  .      1_555  n
  C4B       C5B       C6B             119.94(33)      1_555  .      1_555  n
  C4B       C5B       H5B               120.1         1_555  .      1_555  n
  C6B       C5B       H5B               120.0         1_555  .      1_555  n
  C1B       C6B       C5B               119.2(4)      1_555  .      1_555  n
  C1B       C6B       N1B               118.6(4)      1_555  .      1_555  n
  C5B       C6B       N1B               119.8(4)      1_555  .      1_555  n
  C6B       N1B       N2B               124.8(5)      1_555  .      1_555  n
  C6B       N1B       C9B               126.0(5)      1_555  .      1_555  n
  N2B       N1B       C9B               109.2(4)      1_555  .      1_555  n
  N1B       N2B       C7B               110.3(4)      1_555  .      1_555  n
  N2B       C7B       C8B               109.9(4)      1_555  .      1_555  n
  N2B       C7B       H7B               125.7         1_555  .      1_555  n
  C8B       C7B       H7B               124.3         1_555  .      1_555  n
  C7B       C8B       C9B               105.2(4)      1_555  .      1_555  n
  C7B       C8B       C10B              124.1(4)      1_555  .      1_555  n
  C9B       C8B       C10B              130.4(4)      1_555  .      1_555  n
  N1B       C9B       C8B               105.2(4)      1_555  .      1_555  n
  N1B       C9B       C11B              124.4(4)      1_555  .      1_555  n
  C8B       C9B       C11B              129.5(5)      1_555  .      1_555  n
  C8B       C10B      O1B               121.4(5)      1_555  .      1_555  n
  C8B       C10B      O2B               117.9(4)      1_555  .      1_555  n
  O1B       C10B      O2B               120.6(5)      1_555  .      1_555  n
  C10B      O2B       H2B1              111.1         1_555  .      1_555  n
  C9B       C11B      F1B               111.4(6)      1_555  .      1_555  n
  C9B       C11B      F2B               109.1(6)      1_555  .      1_555  n
  C9B       C11B      F3B               109.0(6)      1_555  .      1_555  n
  F1B       C11B      F2B               107.5(6)      1_555  .      1_555  n
  F1B       C11B      F3B               110.6(6)      1_555  .      1_555  n
  F2B       C11B      F3B               109.3(6)      1_555  .      1_555  n
  C2C       C1C       C6C             120.07(34)      1_555  .      1_555  n
  C2C       C1C       H1C               119.6         1_555  .      1_555  n
  C6C       C1C       H1C               120.3         1_555  .      1_555  n
  C1C       C2C       C3C             120.83(34)      1_555  .      1_555  n
  C1C       C2C       H2C               119.8        1_555  .      1_555  n
  C3C       C2C       H2C               119.3        1_555  .      1_555  n
  C2C       C3C       C4C             119.40(33)      1_555  .      1_555  n
  C2C       C3C       H3C               120.3         1_555  .      1_555  n
  C4C       C3C       H3C               120.3         1_555  .      1_555  n
  C3C       C4C       C5C             120.01(33)      1_555  .      1_555  n
  C3C       C4C       H4C               120.1         1_555  .      1_555  n
  C5C       C4C       H4C               119.9         1_555  .      1_555  n
  C4C       C5C       C6C               121.1(4)      1_555  .      1_555  n
  C4C       C5C       H5C               119.8         1_555  .      1_555  n
  C6C       C5C       H5C               119.1         1_555  .      1_555  n
  C1C       C6C       C5C               118.5(4)      1_555  .      1_555  n
  C1C       C6C       N1C               121.7(4)      1_555  .      1_555  n
  C5C       C6C       N1C               119.7(4)      1_555  .      1_555  n
  C6C       N1C       N2C               124.0(5)      1_555  .      1_555  n
  C6C       N1C       C9C               126.7(5)      1_555  .      1_555  n
  N2C       N1C       C9C               108.1(5)      1_555  .      1_555  n
  N1C       N2C       C7C               111.7(5)      1_555  .      1_555  n
  N2C       C7C       C8C               108.9(4)      1_555  .      1_555  n
  N2C       C7C       H7C               125.7         1_555  .      1_555  n
  C8C       C7C       H7C               125.4         1_555  .      1_555  n
  C7C       C8C       C9C               104.7(4)      1_555  .      1_555  n
  C7C       C8C       C10C              125.1(4)      1_555  .      1_555  n
  C9C       C8C       C10C              130.2(4)      1_555  .      1_555  n
  N1C       C9C       C8C               106.6(4)      1_555  .      1_555  n
  N1C       C9C       C11C              125.6(4)      1_555  .      1_555  n
  C8C       C9C       C11C              127.4(4)      1_555  .      1_555  n
  C8C       C10C      O1C               121.0(6)      1_555  .      1_555  n
  C8C       C10C      O2C               120.0(5)      1_555  .      1_555  n
  O1C       C10C      O2C               118.9(5)      1_555  .      1_555  n
  C10C      O2C       H2C1              112.4         1_555  .      1_555  n
  C9C       C11C      F1C               109.6(6)      1_555  .      1_555  n
  C9C       C11C      F2C               109.2(6)      1_555  .      1_555  n
  C9C       C11C      F3C               111.3(6)      1_555  .      1_555  n
  F1C       C11C      F2C               107.5(7)      1_555  .      1_555  n
  F1C       C11C      F3C               109.4(6)      1_555  .      1_555  n
  F2C       C11C      F3C               109.7(6)      1_555  .      1_555  n

# Powder diffraction data for histogram  1
#==============================================================================
# 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_ambient_temperature       300
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'Bruker D8 Advance Powder Diffractometer'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              'step'  # 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.
'sample mounted on a top-loaded zero background sample holder'

_pd_spec_mount_mode               
reflection       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  C         66.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  N         12.0    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  O         12.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F         18.0    0.000    0.000
 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 
  International_Tables_Vol_C
  H         42.0    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5
_diffrn_radiation_wavelength           1.5418
_diffrn_radiation_type                 CuK\a
_pd_proc_ls_prof_R_factor              0.0440
_pd_proc_ls_prof_wR_factor             0.0580
_pd_proc_ls_prof_wR_expected           0.0319
_refine_ls_R_Fsqd_factor               0.11031

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    549.349     2:   -362.614     3:    44.6223     4:    83.9542    
      5:   -40.9438     6:   -5.44904     7:    37.4644     8:   -63.5663    
      9:    52.2935    10:   -23.8492    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        ?
_exptl_absorpt_correction_T_max        ?
# Extinction correction
_gsas_exptl_extinct_corr_T_min         ?
_gsas_exptl_extinct_corr_T_max         ?

_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =    0.000 #3(GW)   = -739.352
 #4(LX)   =    6.430 #5(LY)   =    1.000 #6(trns) =    0.000
 #7(asym) =   2.2909 #8(shft) =   0.0000 #9(GP)   =  776.127
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.004 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =   -0.002 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.01000
_pd_proc_info_datetime                 2019-01-03T21:42:38
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              100.38
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              5.0004
_pd_proc_2theta_range_max              100.38039
_pd_proc_2theta_range_inc              0.02

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  1400.0     0.000714    1014.30975   1190.25000
  1393.0     0.000718    1010.49207   1205.35193
  1392.0     0.000718    1006.70734   1220.97644
  1382.0     0.000724    1002.95557   1237.19556
  1371.0     0.000729    999.23651    1254.25293
  1362.0     0.000734    995.54993    1272.34460
  1351.0     0.000740    991.89581    1291.32397
  1343.0     0.000745    988.27386    1310.43811
  1334.0     0.000750    984.68402    1328.19043
  1327.0     0.000754    981.12598    1342.42334
  1322.0     0.000756    977.59973    1350.71045
  1312.0     0.000762    974.10510    1351.01599
  1302.0     0.000768    970.64172    1342.35168
  1290.0     0.000775    967.20953    1325.06921
  1274.0     0.000785    963.80853    1300.65039
  1257.0     0.000796    960.43854    1271.20068
  1236.0     0.000809    957.09924    1238.93896
  1217.0     0.000822    953.79047    1205.83911
  1197.0     0.000835    950.51215    1173.44263
  1177.0     0.000850    947.26416    1142.81055
  1158.0     0.000864    944.04633    1114.57422
  1143.0     0.000875    940.85840    1089.02954
  1126.0     0.000888    937.70020    1066.23572
  1112.0     0.000899    934.57184    1046.09692
  1101.0     0.000908    931.47284    1028.42249
  1088.0     0.000919    928.40320    1012.97003
  1079.0     0.000927    925.36285    999.47516
  1070.0     0.000935    922.35138    987.67163
  1064.0     0.000940    919.36890    977.30621
  1057.0     0.000946    916.41510    968.14697
  1050.0     0.000952    913.48993    959.98914
  1045.0     0.000957    910.59308    952.65668
  1039.0     0.000962    907.72467    946.00226
  1031.0     0.000970    904.88422    939.90442
  1027.0     0.000974    902.07184    934.26563
  1021.0     0.000979    899.28723    929.00769
  1014.0     0.000986    896.53033    924.06897
  1012.0     0.000988    893.80096    919.40070
  1009.0     0.000991    891.09888    914.96448
  1005.0     0.000995    888.42407    910.72974
  1003.0     0.000997    885.77649    906.67218
  1000.0     0.001000    883.15576    902.77167
  994.0      0.001006    880.56177    899.01190
  988.0      0.001012    877.99445    895.37915
  980.0      0.001020    875.45367    891.86206
  971.0      0.001030    872.93927    888.45068
  963.0      0.001038    870.45099    885.13641
  956.0      0.001046    867.98883    881.91187
  949.0      0.001054    865.55267    878.77069
  943.0      0.001060    863.14221    880.48120
  938.0      0.001066    860.75745    877.77924
  935.0      0.001070    858.39807    875.17242
  931.0      0.001074    856.06415    872.66022
  927.0      0.001079    853.75555    870.24347
  924.0      0.001082    851.47192    867.92340
  920.0      0.001087    849.21326    865.70300
  915.0      0.001093    846.97937    863.58643
  909.0      0.001100    844.77026    861.57941
  904.0      0.001106    842.58557    859.68945
  898.0      0.001114    840.42529    859.81555
  894.0      0.001119    838.28931    858.30823
  890.0      0.001124    836.17749    856.97070
  887.0      0.001127    834.08954    855.83069
  885.0      0.001130    832.02545    854.92987
  883.0      0.001133    829.98511    854.33435
  880.0      0.001136    827.96838    854.15094
  879.0      0.001138    825.97510    854.55200
  877.0      0.001140    824.00513    855.81000
  874.0      0.001144    822.05835    858.33606
  874.0      0.001144    820.13464    862.71912
  875.0      0.001143    818.23383    869.75464
  876.0      0.001142    816.35577    880.45239
  882.0      0.001134    814.50043    896.01038
  891.0      0.001122    812.66760    917.73828
  904.0      0.001106    810.85718    946.90265
  923.0      0.001083    809.06903    984.46051
  950.0      0.001053    807.30298    1030.72253
  980.0      0.001020    805.55902    1085.19739
  1019.0     0.000981    803.83685    1146.83154
  1068.0     0.000936    802.13647    1214.02490
  1126.0     0.000888    800.45776    1283.62646
  1193.0     0.000838    798.80054    1350.15649
  1272.0     0.000786    797.16473    1407.40466
  1350.0     0.000741    795.55011    1451.15344
  1427.0     0.000701    793.95667    1479.02454
  1491.0     0.000671    792.38416    1488.29626
  1527.0     0.000655    790.83264    1476.08728
  1535.0     0.000651    789.30182    1442.30530
  1503.0     0.000665    787.79163    1392.22937
  1440.0     0.000694    786.30194    1335.05151
  1350.0     0.000741    784.83270    1279.23462
  1249.0     0.000801    783.38367    1229.45508
  1146.0     0.000873    781.95483    1186.88318
  1052.0     0.000951    780.54602    1150.78638
  976.0      0.001025    779.15710    1116.41724
  917.0      0.001091    777.78796    1086.21460
  875.0      0.001143    776.43848    1054.08020
  848.0      0.001179    775.10858    1018.36151
  827.0      0.001209    773.79810    979.99176
  813.0      0.001230    772.50690    941.62781
  802.0      0.001247    771.23492    905.98212
  792.0      0.001263    769.98206    874.89203
  784.0      0.001276    768.74811    849.20026
  776.0      0.001289    767.53302    828.93372
  770.0      0.001299    766.33667    813.54456
  765.0      0.001307    765.15894    802.16394
  762.0      0.001312    763.99963    793.83447
  761.0      0.001314    762.85883    787.68048
  760.0      0.001316    761.73627    782.99927
  762.0      0.001312    760.63184    779.28265
  764.0      0.001309    759.54541    776.19189
  765.0      0.001307    758.47699    773.51575
  768.0      0.001302    757.42639    771.12726
  767.0      0.001304    756.39343    768.95123
  766.0      0.001305    755.37811    766.94202
  762.0      0.001312    754.38031    765.07001
  757.0      0.001321    753.39984    763.31445
  749.0      0.001335    752.43665    761.65985
  743.0      0.001346    751.49060    760.09406
  735.0      0.001361    750.56165    758.60724
  731.0      0.001368    749.64960    752.84967
  728.0      0.001374    748.75439    751.72681
  725.0      0.001379    747.87592    750.64398
  725.0      0.001379    747.01404    749.59827
  725.0      0.001379    746.16870    748.58667
  722.0      0.001385    745.33972    747.60706
  720.0      0.001389    744.52704    746.65735
  716.0      0.001397    743.73065    745.73596
  711.0      0.001406    742.95020    744.84131
  705.0      0.001418    742.18579    743.97217
  699.0      0.001431    741.43726    741.44098
  695.0      0.001439    740.70453    740.70825
  689.0      0.001451    739.98743    739.99121
  687.0      0.001456    739.28589    739.28979
  687.0      0.001456    738.59985    738.60376
  687.0      0.001456    737.92914    737.93304
  689.0      0.001451    737.27368    737.27771
  692.0      0.001445    736.63342    736.63745
  693.0      0.001443    736.00818    736.01221
  696.0      0.001437    735.39783    735.40198
  695.0      0.001439    734.80243    734.80658
  696.0      0.001437    734.22174    734.22595
  695.0      0.001439    733.65576    733.65997
  693.0      0.001443    733.10425    733.10852
  695.0      0.001439    732.56726    732.57159
  693.0      0.001443    732.04462    732.04895
  694.0      0.001441    731.53625    731.54059
  694.0      0.001441    731.04199    731.04639
  694.0      0.001441    730.56183    730.56628
  695.0      0.001439    730.09564    730.10010
  694.0      0.001441    729.64331    729.64783
  694.0      0.001441    729.20477    729.20929
  694.0      0.001441    728.77991    728.78442
  693.0      0.001443    728.36859    728.37317
  693.0      0.001443    727.97083    727.97540
  692.0      0.001445    727.58643    727.59106
  690.0      0.001449    727.21533    727.21997
  687.0      0.001456    726.85748    726.86212
  684.0      0.001462    726.51270    726.51740
  679.0      0.001473    726.18091    726.18567
  673.0      0.001486    725.86212    725.86682
  669.0      0.001495    725.55615    725.56085
  664.0      0.001506    725.26288    725.26764
  661.0      0.001513    724.98230    724.98706
  658.0      0.001520    724.71423    724.71906
  659.0      0.001517    724.45874    724.46356
  660.0      0.001515    724.21558    724.22040
  661.0      0.001513    723.98468    723.98956
  665.0      0.001504    723.76599    723.77087
  668.0      0.001497    723.55945    723.56433
  669.0      0.001495    723.36493    723.36987
  672.0      0.001488    723.18231    723.18726
  673.0      0.001486    723.01160    723.01648
  673.0      0.001486    722.85260    722.85754
  674.0      0.001484    722.70532    722.71027
  674.0      0.001484    722.56958    722.57452
  675.0      0.001481    722.44531    722.45032
  676.0      0.001479    722.33252    722.33752
  678.0      0.001475    722.23102    722.23602
  680.0      0.001471    722.14081    722.14581
  682.0      0.001466    722.06171    722.06671
  683.0      0.001464    721.99371    721.99872
  684.0      0.001462    721.93665    721.94171
  683.0      0.001464    721.89056    721.89557
  682.0      0.001466    721.85522    721.86029
  682.0      0.001466    721.83069    721.83569
  679.0      0.001473    721.81677    721.82178
  678.0      0.001475    721.81342    721.81848
  678.0      0.001475    721.82056    721.82562
  676.0      0.001479    721.83813    721.84320
  674.0      0.001484    721.86603    721.87109
  674.0      0.001484    721.90417    721.90918
  670.0      0.001493    721.95245    721.95752
  668.0      0.001497    722.01086    722.01587
  666.0      0.001502    722.07928    722.08429
  663.0      0.001508    722.15753    722.16260
  662.0      0.001511    722.24573    722.25073
  661.0      0.001513    722.34363    722.34863
  662.0      0.001511    722.45123    722.45624
  663.0      0.001508    722.56842    723.01208
  666.0      0.001502    722.69519    723.15869
  668.0      0.001497    722.83136    723.31604
  670.0      0.001493    722.97693    723.48425
  674.0      0.001484    723.13177    723.66345
  675.0      0.001481    723.29590    723.85370
  678.0      0.001475    723.46912    724.05499
  680.0      0.001471    723.65143    724.26752
  680.0      0.001471    723.84271    724.49152
  681.0      0.001468    724.04291    724.72711
  680.0      0.001471    724.25195    724.97455
  680.0      0.001471    724.46979    725.23413
  679.0      0.001473    724.69629    725.50604
  679.0      0.001473    724.93140    725.79077
  679.0      0.001473    725.17511    726.08875
  679.0      0.001473    725.42725    726.40051
  681.0      0.001468    725.68781    726.72675
  682.0      0.001466    725.95667    727.06812
  684.0      0.001462    726.23383    727.42560
  687.0      0.001456    726.51910    727.80029
  689.0      0.001451    726.81250    728.26624
  691.0      0.001447    727.11395    732.12964
  694.0      0.001441    727.42340    732.69379
  695.0      0.001439    727.74072    733.29065
  698.0      0.001433    728.06586    733.92493
  700.0      0.001429    728.39874    734.60297
  702.0      0.001425    728.73932    735.33392
  705.0      0.001418    729.08752    736.13123
  706.0      0.001416    729.44330    737.01318
  709.0      0.001410    729.80652    738.00598
  711.0      0.001406    730.17719    739.14520
  712.0      0.001404    730.55518    740.47754
  715.0      0.001399    730.94037    742.06262
  716.0      0.001397    731.33282    743.97302
  718.0      0.001393    731.73242    746.29218
  720.0      0.001389    732.13910    749.10986
  722.0      0.001385    732.55273    752.51184
  724.0      0.001381    732.97339    756.56403
  727.0      0.001376    733.40082    761.28705
  730.0      0.001370    733.83514    766.62762
  733.0      0.001364    734.27612    772.44086
  736.0      0.001359    734.72382    778.50464
  741.0      0.001350    735.17810    784.55652
  744.0      0.001344    735.63898    790.29065
  748.0      0.001337    736.10632    795.28448
  750.0      0.001333    736.58008    798.96228
  754.0      0.001326    737.06018    800.74109
  756.0      0.001323    737.54657    800.33777
  758.0      0.001319    738.03918    797.97278
  759.0      0.001318    738.53796    794.27405
  761.0      0.001314    739.04285    789.99786
  763.0      0.001311    739.55377    785.80286
  764.0      0.001309    740.07062    782.16119
  767.0      0.001304    740.59344    779.36768
  770.0      0.001299    741.12213    777.58136
  774.0      0.001292    741.65656    776.86884
  779.0      0.001284    742.19678    777.24091
  785.0      0.001274    742.74261    778.68365
  794.0      0.001259    743.29413    781.18579
  801.0      0.001248    743.85114    784.75934
  813.0      0.001230    744.41364    789.45996
  825.0      0.001212    744.98157    795.40479
  839.0      0.001192    745.55493    802.79120
  856.0      0.001168    746.13348    811.90143
  869.0      0.001151    746.71741    823.08893
  884.0      0.001131    747.30646    836.75989
  895.0      0.001117    747.90076    853.37506
  903.0      0.001107    748.50000    873.45233
  910.0      0.001099    749.10431    897.51465
  918.0      0.001089    749.71362    925.94641
  928.0      0.001078    750.32788    958.78717
  944.0      0.001059    750.94690    995.53351
  967.0      0.001034    751.57074    1035.03101
  997.0      0.001003    752.19934    1075.53381
  1034.0     0.000967    752.83264    1114.86450
  1071.0     0.000934    753.47058    1150.42163
  1105.0     0.000905    754.11304    1178.94238
  1127.0     0.000887    754.76007    1196.53210
  1139.0     0.000878    755.41150    1199.64612
  1129.0     0.000886    756.06744    1186.78003
  1105.0     0.000905    756.72766    1159.50330
  1068.0     0.000936    757.39221    1121.87195
  1020.0     0.000980    758.06097    1078.79944
  974.0      0.001027    758.73401    1034.62207
  931.0      0.001074    759.41107    992.46198
  896.0      0.001116    760.09235    954.23077
  873.0      0.001145    760.77759    920.89081
  858.0      0.001166    761.46680    892.73364
  854.0      0.001171    762.15997    869.59875
  851.0      0.001175    762.85706    851.03882
  853.0      0.001172    763.55792    836.44739
  853.0      0.001172    764.26257    824.72534
  851.0      0.001175    764.97101    816.10858
  848.0      0.001179    765.68311    809.55920
  844.0      0.001185    766.39874    804.58331
  839.0      0.001192    767.11804    800.78534
  835.0      0.001198    767.84082    797.86206
  834.0      0.001199    768.56708    795.58881
  833.0      0.001200    769.29681    793.80396
  833.0      0.001200    770.02991    792.39276
  835.0      0.001198    770.76630    791.27393
  837.0      0.001195    771.50598    790.38995
  841.0      0.001189    772.24890    789.69891
  844.0      0.001185    772.99500    789.16968
  850.0      0.001176    773.74426    788.77832
  856.0      0.001168    774.49658    788.50580
  863.0      0.001159    775.25195    788.33673
  870.0      0.001149    776.01031    788.25830
  878.0      0.001139    776.77161    788.25983
  885.0      0.001130    777.53583    788.33209
  890.0      0.001124    778.30286    788.46729
  896.0      0.001116    779.07275    788.58771
  899.0      0.001112    779.84540    788.83246
  903.0      0.001107    780.62067    789.12225
  906.0      0.001104    781.39874    789.45276
  909.0      0.001100    782.17932    789.82001
  912.0      0.001096    782.96259    790.22070
  914.0      0.001094    783.74829    790.65179
  918.0      0.001089    784.53656    791.11047
  923.0      0.001083    785.32721    791.59454
  926.0      0.001080    786.12036    792.10187
  933.0      0.001072    786.91571    792.63049
  938.0      0.001066    787.71356    793.17883
  942.0      0.001062    788.51355    793.74536
  947.0      0.001056    789.31580    794.32867
  950.0      0.001053    790.12024    794.92755
  953.0      0.001049    790.92682    795.54095
  955.0      0.001047    791.73553    796.16772
  958.0      0.001044    792.54626    796.80719
  960.0      0.001042    793.35901    797.45825
  959.0      0.001043    794.17377    798.12030
  963.0      0.001038    794.99042    798.79266
  962.0      0.001040    795.80896    799.47461
  963.0      0.001038    796.62939    800.16565
  965.0      0.001036    797.45160    797.45190
  965.0      0.001036    798.27557    798.27582
  968.0      0.001033    799.10126    799.10144
  970.0      0.001031    799.92865    799.92883
  973.0      0.001028    800.75769    800.75775
  975.0      0.001026    801.58838    801.58838
  976.0      0.001025    802.42059    802.42053
  976.0      0.001025    803.25433    803.25421
  976.0      0.001025    804.08954    804.08936
  975.0      0.001026    804.92627    804.92603
  972.0      0.001029    805.76434    805.76404
  971.0      0.001030    806.60382    806.60345
  970.0      0.001031    807.44464    807.44421
  970.0      0.001031    808.28674    808.28625
  972.0      0.001029    809.13007    809.12958
  976.0      0.001025    809.97467    809.97412
  981.0      0.001019    810.82043    810.81982
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