##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_AMAL_publ

_pd_block_id
  2015-04-17T14:44|AMAL|thomas|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2015-04-17T14:44
_audit_author_name                     thomas
_audit_update_record
;
2015-04-17T14:44  Initial CIF as created by GSAS2CIF

2015-07-14 # 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            
'Claudia Weidenthaler'   
_publ_contact_author_address             
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser Wilhelm Platz 1
D-45470 Muelheim an der Ruhr
Germany
;


_publ_contact_author_email           cweiden@gwdg.de
_publ_contact_author_phone           '+49 208 306 2181' 

_publ_requested_journal              'Acta Crystallographica B'

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic     2015-10-30
_journal_date_to_coeditor            ?
_journal_date_from_coeditor       2016-01-04
_journal_date_accepted            2016-01-04
_journal_date_printers_first      2016-01-26
_journal_date_printers_final         ?
_journal_date_proofs_out          2016-02-24
_journal_date_proofs_in           2016-03-04
_journal_coeditor_name               ?
_journal_coeditor_code            RA5011
_journal_paper_doi    10.1107/S2052520616000093
_journal_coeditor_notes
?
_journal_techeditor_code          B160009
_journal_techeditor_notes
?
_journal_coden_ASTM               ASBSDK
_journal_name_full                'Acta Crystallographica, Section B'
_journal_year                     2016
_journal_volume                   72
_journal_issue                    02
_journal_page_first               232
_journal_page_last                240
_journal_paper_category          FA
_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

'Bernert, Thomas'
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
;

'Ley, Morten Brix'
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
;

'Ruiz-Fuertes, Javier'
;
Goethe-University Frankfurt am Main
Institut for Geosciences
Altenhoeferalle 1
D-60438 Frankfurt am Main
Germany
;

'Fischer, Michael'
;
Fachgebiet Kristallographie, 
Fachbereich Geowissenschaften,
University of Bremen, 
Klagenfurter Strasse, 
D-28359 Bremen, 
Germany
;

'Felderhoff, Michael'
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
;

'Weidenthaler, Claudia'
;
Max-Planck-Institut fuer Kohlenforschung
Kaiser-Wilhelm-Platz 1
D-45470 Muelheim an der Ruhr
Germany
;

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

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
(type here to add refinement details)
;

_publ_section_references
;
?
;





_publ_section_figure_captions
;

;

_publ_section_acknowledgements
;
(type here to add 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_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

_refine_ls_shift/su_max                0.08
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           74
_refine_ls_goodness_of_fit_all         1.17
_refine_ls_number_restraints           45


#==============================================================================
# 6. Experimental

# (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              ?


# Information for phase 1


#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

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

_exptl_crystal_F_000               ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?



_cell_special_details
?

_geom_special_details             ?


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

# 8. Phase information from GSAS

_pd_phase_name                         "from DEAA.cif"
_cell_length_a                         7.40203(19)
_cell_length_b                         12.96634(34)
_cell_length_c                         7.28776(17)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.6602(24)
_cell_angle_gamma                      90.0
_cell_volume                           699.412(31)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/c 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z+1/2 

# 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
N 
N1      0.63442(28)  0.99081(21)  0.12835(29)  1.0        Uiso   0.0601(14)    4
C 
C1      0.78016(19)  0.91096(11)  0.13193(20)  1.0        Uiso   0.0601(14)    4
C 
C2      0.65640(19)  1.06186(11)  0.28800(19)  1.0        Uiso   0.0601(14)    4
C 
C3      0.83310(18)  1.12205(11)  0.29266(19)  1.0        Uiso   0.0601(14)    4
C 
C4      0.76494(19)  0.84991(11)  0.30853(19)  1.0        Uiso   0.0601(14)    4
Al
Al1     0.39074(31)  0.93866(21)  0.1042(4)    1.0        Uiso   0.0849(14)    4
H 
H1      0.285        0.972        0.262        1.0        Uiso   0.0721(17)    4
H 
H2      0.39331      0.8337       0.04098      1.0        Uiso   0.0721(17)    4
H 
H3      0.64920(35)  1.01676(23)  0.4114(6)    1.0        Uiso   0.0721(17)    4
H 
H4      0.5449(5)    1.11652(26)  0.2865(4)    1.0        Uiso   0.0721(17)    4
H 
H5      0.8594(4)    1.15294(21)  0.1581(8)    1.0        Uiso   0.0721(17)    4
H 
H6      0.9437(5)    1.07066(25)  0.3340(4)    1.0        Uiso   0.0721(17)    4
H 
H7      0.82295(35)  1.18511(30)  0.3909(5)    1.0        Uiso   0.0721(17)    4
H 
H8      0.9115(8)    0.94816(22)  0.1264(4)    1.0        Uiso   0.0721(17)    4
H 
H9      0.76368(34)  0.86006(25)  0.0163(6)    1.0        Uiso   0.0721(17)    4
H 
H10     0.8284(4)    0.7754(4)    0.2917(4)    1.0        Uiso   0.0721(17)    4
H 
H11     0.6213(12)   0.83914(20)  0.3417(4)    1.0        Uiso   0.0721(17)    4
H 
H12     0.8328(4)    0.89210(23)  0.4207(5)    1.0        Uiso   0.0721(17)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C4 H12 Al N"
_chemical_formula_weight               101.13
_cell_formula_units_Z                  4
_exptl_crystal_density_diffrn          0.960

# 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
N1 C1  1.495(3)  .    .   N  
N1 C2  1.491(3)  .    .   N 
N1 Al1 1.932(3)  .    .   N 
N1 Al1 1.933(4)  .    .   N 
C1 C4  1.516(2)  .    .   N 
C1 H8  1.086(6)  .    .   N 
C1 H9  1.076(4)  .    .   N 
C2 C3  1.523(2)  .    .   N 
C2 H3  1.075(4)  .    .   N 
C2 H4  1.088(4)  .    .   N 
C3 H5  1.079(6)  .    .   N 
C3 H6  1.095(4)  .    .   N 
C3 H7  1.090(4)  .    .   N 
C4 H10 1.082(5)  .    .   N
C4 H11 1.102(9)  .    .   N
C4 H12 1.100(4)  .    .   N
Al1 H1 1.464     .    .   N   
Al1 H2 1.437     .    .   N  
Al1 N1 1.933(4)  .    .   N
N1 C1  1.495(3)  .    .   N 
N1 C2  1.491(3)  .    .   N 
N1 Al1 1.932(3)  .    .   N
C1 C4  1.516(2)  .    .   N 
C1 H8  1.086(6)  .    .   N 
C1 H9  1.076(4)  .    .   N 
C2 C3  1.523(2)  .    .   N 
C2 H3  1.075(4)  .    .   N 
C2 H4  1.088(4)  .    .   N 
C3 H5  1.079(6)  .    .   N 
C3 H6  1.095(4)  .    .   N 
C3 H7  1.090(4)  .    .   N 
C4 H10 1.082(5)  .    .   N
C4 H11 1.102(9)  .    .   N
C4 H12 1.100(4)  .    .   N
Al1 H1 1.464     .    .   N
Al1 H2 1.437     .    .   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
C1 N1 C2 110.0(2)        .             .              .            N 
C1 N1 Al1 115.6(2)       .             .              .            N  
C2 N1 Al1 112.4(2)       .             .              .            N 
Al1 N1 Al1 90.3(1)       .             .              .            N
N1 C1 C4 108.4(1)        .             .              .            N
N1 C1 H8 109.7(2)        .             .              .            N
N1 C1 H9 109.6(2)        .             .              .            N     
C4 C1 H8 109.8(2)        .             .              .            N     
C4 C1 H9 109.6(2)        .             .              .            N       
H8 C1 H9 109.7(3)        .             .              .            N         
N1 C2 C3 114.8(1)        .             .              .            N         
N1 C2 H3 108.1(2)        .             .              .            N         
N1 C2 H4 108.6(2)        .             .              .            N          
C3 C2 H3 108.1(2)        .             .              .            N  
C3 C2 H4 108.5(2)        .             .              .            N           
H3 C2 H4 108.5(3)        .             .              .            N           
C2 C3 H5 109.5(2)        .             .              .            N          
C2 C3 H6 109.5(2)        .             .              .            N   
C2 C3 H7 109.5(2)        .             .              .            N     
H5 C3 H6 109.5(3)        .             .              .            N     
H5 C3 H7 109.5(3)        .             .              .            N    
H6 C3 H7 109.4(3)        .             .              .            N    
C1 C4 H10 109.5(2)       .             .              .            N       
C1 C4 H11 109.5(3)       .             .              .            N      
C1 C4 H12 109.5(2)       .             .              .            N      
H10 C4 H11 109.5(3)      .             .              .            N       
H10 C4 H12 109.5(3)      .             .              .            N     
H11 C4 H12 109.5(3)      .             .              .            N     
N1 Al1 H1 109.4          .             .              .            N           
N1 Al1 H2 110.2          .             .              .            N     
N1 Al1 N1 89.7(1)        .             .              .            N          
H1 Al1 H2 122.7          .             .              .            N  
H1 Al1 N1 120.1          .             .              .            N           
H2 Al1 N1 99.7           .             .              .            N          
Al1 N1 Al1 90.3(1)       .             .              .            N           
C1 N1 C2 110.0(2)        .             .              .            N
C1 N1 Al1 115.6(2)       .             .              .            N           
C2 N1 Al1 112.4(2)       .             .              .            N           
N1 C1 C4 108.4(1)        .             .              .            N          
N1 C1 H8 109.7(2)        .             .              .            N         
N1 C1 H9 109.6(2)        .             .              .            N         
C4 C1 H8 109.8(2)        .             .              .            N         
C4 C1 H9 109.6(2)        .             .              .            N         
H8 C1 H9 109.7(3)        .             .              .            N         
N1 C2 C3 114.8(1)        .             .              .            N         
N1 C2 H3 108.1(2)        .             .              .            N         
N1 C2 H4 108.6(2)        .             .              .            N         
C3 C2 H3 108.1(2)        .             .              .            N         
C3 C2 H4 108.5(2)        .             .              .            N         
H3 C2 H4 108.5(3)        .             .              .            N         
C2 C3 H5 109.5(2)        .             .              .            N         
C2 C3 H6 109.5(2)        .             .              .            N         
C2 C3 H7 109.5(2)        .             .              .            N         
H5 C3 H6 109.5(3)        .             .              .            N         
H5 C3 H7 109.5(3)        .             .              .            N         
H6 C3 H7 109.4(3)        .             .              .            N         
C1 C4 H10 109.5(2)       .             .              .            N        
C1 C4 H11 109.5(3)       .             .              .            N        
C1 C4 H12 109.5(2)       .             .              .            N         
H10 C4 H11 109.5(3)      .             .              .            N            
H10 C4 H12 109.5(3)      .             .              .            N  
H11 C4 H12 109.5(3)      .             .              .            N
N1 Al1 N1 89.7(1)        .             .              .            N 
N1 Al1 H1 120.1          .             .              .            N
N1 Al1 H2 99.7           .             .              .            N
N1 Al1 H1 109.4          .             .              .            N        
N1 Al1 H2 110.2          .             .              .            N            
H1 Al1 H2 122.7          .             .              .            N            

# Powder diffraction data for histogram  1
#==============================================================================
# 9. EXPERIMENTAL

_pd_char_colour                   'white'
_refine_ls_matrix_type                 full
_refine_ls_hydrogen_treatment     mixed
_diffrn_measurement_device_type   'Stoe StadiP'
_computing_data_collection   'Stoe'
_computing_structure_solution     'EXPO2009'



_exptl_special_details
; ?
;


# 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       293.2
_cell_measurement_temperature     293.2
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_detector                  ?
_diffrn_detector_type             'Mythen 1K'       # 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_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'


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
  N          4.0    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
  C         16.0    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
  Al         4.0    0.000    0.000
 6.42020 3.03870 1.90020 0.74260 1.59360 31.5472 1.96460 85.0886 1.11510 
  International_Tables_Vol_C
  H         48.0    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       ?
_diffrn_radiation_wavelength           0.7093
_diffrn_radiation_type                 'Mo K\a~1~'
_pd_proc_ls_prof_R_factor              0.0528
_pd_proc_ls_prof_wR_factor             0.0673
_pd_proc_ls_prof_wR_expected           0.0570
_refine_ls_R_Fsqd_factor               0.28094

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
;


_pd_proc_info_datetime                 2015-07-22T11:26:20
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              3.0
_pd_meas_2theta_range_max              60.105
_pd_meas_2theta_range_inc              0.015
_pd_proc_2theta_range_min              2.966
_pd_proc_2theta_range_max              60.071
_pd_proc_2theta_range_inc              0.015

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  263.0      0.00380     273.49701   273.49655
  260.0      0.00385     271.83282   271.83261
  253.0      0.00395     270.31546   270.31543
  259.0      0.00386     268.93954   268.93970
  266.0      0.00376     267.69986   267.70020
  266.0      0.00376     266.59128   266.59177
  276.0      0.00362     265.60892   265.60956
  243.0      0.00412     264.74780   264.74863
  255.0      0.00392     264.00336   264.00433
  265.0      0.00377     263.37097   263.37207
  272.0      0.00368     262.84610   262.84732
  262.0      0.00382     262.42447   262.42581
  247.0      0.00405     262.10181   262.10327
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  146.0      0.00685     130.00821   130.97818
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  108.0      0.00926     129.95393   130.90700
  95.0       0.01053     129.92702   130.85822
  122.0      0.00820     129.90027   130.80270
  132.0      0.00758     129.87366   130.74240
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  157.0      0.00637     129.51407   130.07642
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  159.0      0.00629     129.12308   129.94820
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  143.0      0.00699     114.08110   114.26204
  118.0      0.00847     114.07373   114.25011
  116.0      0.00862     114.06680   114.23865
  128.0      0.00781     114.06030   114.22795
  130.0      0.00769     114.05419   114.21814
  114.0      0.00877     114.04850   114.20937
  114.0      0.00877     114.04321   114.20183
  125.0      0.00800     114.03831   114.19552
  112.0      0.00893     114.03380   114.19050
  122.0      0.00820     114.02966   114.18663
  118.0      0.00847     114.02589   114.18380
  118.0      0.00847     114.02248   114.18184
  141.0      0.00709     114.01942   114.18069
  119.0      0.00840     114.01669   114.18007
  104.0      0.00962     114.01431   114.17984
  121.0      0.00826     114.01224   114.17985
  112.0      0.00893     114.01048   114.17999
  107.0      0.00935     114.00903   114.18015
  117.0      0.00855     114.00787   114.18027
  118.0      0.00847     114.00700   114.18024
  114.0      0.00877     114.00639   114.18013
  116.0      0.00862     114.00605   114.17989
  117.0      0.00855     114.00597   114.17949
  129.0      0.00775     114.00612   114.17887
  113.0      0.00885     114.00651   114.17809
  129.0      0.00775     114.00711   114.17705
  108.0      0.00926     114.00793   114.17566
  105.0      0.00952     114.00894   114.17395
  126.0      0.00794     114.01014   114.17184
  105.0      0.00952     114.01151   114.16927
  104.0      0.00962     114.01305   114.16623
  121.0      0.00826     114.01474   114.16273
  121.0      0.00826     114.01657   114.15879
  138.0      0.00725     114.01853   114.15453
  125.0      0.00800     114.02061   114.15001
  118.0      0.00847     114.02277   114.14533
  96.0       0.01042     114.02504   114.14074
  108.0      0.00926     114.02739   114.13628
  110.0      0.00909     114.02979   114.13216
  102.0      0.00980     114.03226   114.12846
  116.0      0.00862     114.03475   114.12538
  123.0      0.00813     114.03728   114.12292
  121.0      0.00826     114.03983   114.12112
  115.0      0.00870     114.04237   114.12001
  122.0      0.00820     114.04490   114.11964
  112.0      0.00893     114.04740   114.11980
  119.0      0.00840     114.04987   114.12059
  111.0      0.00901     114.05228   114.12177
  129.0      0.00775     114.05462   114.12336
  123.0      0.00813     114.05688   114.12524
  117.0      0.00855     114.05905   114.12731
  119.0      0.00840     114.06111   114.12946
  115.0      0.00870     114.06305   114.13168
  122.0      0.00820     114.06485   114.13387
  141.0      0.00709     114.06650   114.13598
  119.0      0.00840     114.06799   114.13800
  122.0      0.00820     114.06930   114.13988
  132.0      0.00758     114.07042   114.14162
  125.0      0.00800     114.07133   114.14320
  102.0      0.00980     114.07202   114.14460
  115.0      0.00870     114.07248   114.14583
  110.0      0.00909     114.07269   114.14700
  116.0      0.00862     114.07263   114.14797
  130.0      0.00769     114.07230   114.14888
  105.0      0.00952     114.07168   114.14968
  110.0      0.00909     114.07076   114.15026
  110.0      0.00909     114.06951   114.15068
  102.0      0.00980     114.06792   114.15092
  107.0      0.00935     114.06599   114.15080
  118.0      0.00847     114.06371   114.15036
  122.0      0.00820     114.06104   114.14945
  113.0      0.00885     114.05798   114.14801
  106.0      0.00943     114.05453   114.14592
  127.0      0.00787     114.05065   114.14314
  113.0      0.00885     114.04634   114.13967
  113.0      0.00885     114.04159   114.13544
  118.0      0.00847     114.03637   114.13053
  104.0      0.00962     114.03069   114.12499
  99.0       0.01010     114.02451   114.11881
  117.0      0.00855     114.01785   114.11220
  102.0      0.00980     114.01066   114.10518
  104.0      0.00962     114.00296   114.09784
  100.0      0.01000     113.99471   114.09029
  131.0      0.00763     113.98592   114.08257
  115.0      0.00870     113.97655   114.07462
  129.0      0.00775     113.96661   114.06654
  113.0      0.00885     113.95609   114.05826
  105.0      0.00952     113.94496   114.04961
  110.0      0.00909     113.93322   114.04059
  124.0      0.00806     113.92086   114.03098
  120.0      0.00833     113.90785   114.02069
  116.0      0.00862     113.89420   114.00957
  114.0      0.00877     113.87989   113.99746
  116.0      0.00862     113.86491   113.98418
  119.0      0.00840     113.84924   113.96964
  110.0      0.00909     113.83289   113.95377
  121.0      0.00826     113.81583   113.93645
  114.0      0.00877     113.79807   113.91763
  120.0      0.00833     113.77956   113.89730
  124.0      0.00806     113.76034   113.87547
  103.0      0.00971     113.74036   113.85218
  123.0      0.00813     113.71964   113.82748
  102.0      0.00980     113.69816   113.80156
  102.0      0.00980     113.67591   113.77451
  104.0      0.00962     113.65289   113.74648
  120.0      0.00833     113.62907   113.71767
  103.0      0.00971     113.60447   113.68818
  98.0       0.01020     113.57906   113.65827
  106.0      0.00943     113.55285   113.62803
  98.0       0.01020     113.52583   113.59781
  103.0      0.00971     113.49798   113.56750
  130.0      0.00769     113.46931   113.53738
  110.0      0.00909     113.43980   113.50743
  105.0      0.00952     113.40947   113.47781
  119.0      0.00840     113.37829   113.44833
  118.0      0.00847     113.34627   113.41898
  109.0      0.00917     113.31339   113.38979
  123.0      0.00813     113.27966   113.36052
  102.0      0.00980     113.24506   113.33107
  121.0      0.00826     113.20963   113.30129
  117.0      0.00855     113.17332   113.27100
  111.0      0.00901     113.13615   113.24000
  111.0      0.00901     113.09812   113.20821
  125.0      0.00800     113.05922   113.17542
  117.0      0.00855     113.01945   113.14151
  100.0      0.01000     112.97881   113.10647
  111.0      0.00901     112.93732   113.07021
  104.0      0.00962     112.89495   113.03266
  109.0      0.00917     112.85173   112.99387
  128.0      0.00781     112.80764   112.95382
  115.0      0.00870     112.76269   112.91257
  113.0      0.00885     112.71688   112.87017
  100.0      0.01000     112.67023   112.82667
  97.0       0.01031     112.62273   112.78210
  121.0      0.00826     112.57438   112.73656
  106.0      0.00943     112.52520   112.68996
  110.0      0.00909     112.47517   112.64240
  108.0      0.00926     112.42433   112.59370
  120.0      0.00833     112.37267   112.54408
  113.0      0.00885     112.32019   112.49329
  117.0      0.00855     112.26691   112.44131
  105.0      0.00952     112.21284   112.38813
  112.0      0.00893     112.15798   112.33364
  108.0      0.00926     112.10233   112.27782
  104.0      0.00962     112.04594   112.22072
  103.0      0.00971     111.98879   112.16228
  102.0      0.00980     111.93089   112.10265
  115.0      0.00870     111.87227   112.04180
  114.0      0.00877     111.81292   111.97980
  113.0      0.00885     111.75286   111.91688
  125.0      0.00800     111.69212   111.85323
  110.0      0.00909     111.63071   111.78892
  99.0       0.01010     111.56864   111.72414
  102.0      0.00980     111.50593   111.65900
  105.0      0.00952     111.44259   111.59366
  92.0       0.01087     111.37862   111.52827
  96.0       0.01042     111.31409   111.46286
  118.0      0.00847     111.24898   111.39745
  121.0      0.00826     111.18331   111.33213
  125.0      0.00800     111.11713   111.26691
  114.0      0.00877     111.05042   111.20175
  128.0      0.00781     110.98321   111.13659
  102.0      0.00980     110.91555   111.07140
  99.0       0.01010     110.84744   111.00614
  107.0      0.00935     110.77892   110.94073
  103.0      0.00971     110.70999   110.87508
  98.0       0.01020     110.64069   110.80910
  114.0      0.00877     110.57106   110.74274
  121.0      0.00826     110.50108   110.67587
  108.0      0.00926     110.43082   110.60848
  100.0      0.01000     110.36031   110.54034
  110.0      0.00909     110.28954   110.47154
  105.0      0.00952     110.21857   110.40193
  113.0      0.00885     110.14742   110.33141
  95.0       0.01053     110.07611   110.26000
  115.0      0.00870     110.00469   110.18766
  127.0      0.00787     109.93320   110.11441
  116.0      0.00862     109.86163   110.04034
  103.0      0.00971     109.79005   109.96559
  119.0      0.00840     109.71848   109.89014
  135.0      0.00741     109.64693   109.81423
  103.0      0.00971     109.57549   109.73809
  108.0      0.00926     109.50414   109.66183
  111.0      0.00901     109.43296   109.58578
  103.0      0.00971     109.36196   109.51012
  108.0      0.00926     109.29118   109.43501
  118.0      0.00847     109.22063   109.36073
  124.0      0.00806     109.15041   109.28732
  119.0      0.00840     109.08052   109.21497
  101.0      0.00990     109.01099   109.14374
  111.0      0.00901     108.94189   109.07375
  119.0      0.00840     108.87325   109.00484
  111.0      0.00901     108.80508   108.93705
  116.0      0.00862     108.73743   108.87024
  122.0      0.00820     108.67037   108.80434
  105.0      0.00952     108.60393   108.73921
  104.0      0.00962     108.53814   108.67471
  104.0      0.00962     108.47305   108.61066
  133.0      0.00752     108.40869   108.54696
  107.0      0.00935     108.34511   108.48347
  111.0      0.00901     108.28237   108.42017
  109.0      0.00917     108.22050   108.35705
  117.0      0.00855     108.15953   108.29404
  107.0      0.00935     108.09953   108.23128
  108.0      0.00926     108.04051   108.16875
  116.0      0.00862     107.98253   108.10668
  108.0      0.00926     107.92564   108.04517
  114.0      0.00877     107.86990   107.98446
  114.0      0.00877     107.81532   107.92474
  115.0      0.00870     107.76196   107.86613
  117.0      0.00855     107.70985   107.80895
  110.0      0.00909     107.65903   107.75335
  132.0      0.00758     107.60958   107.69946
  137.0      0.00730     107.56152   107.64750
  113.0      0.00885     107.51489   107.59750
  111.0      0.00901     107.46975   107.54969
  109.0      0.00917     107.42612   107.50408
  98.0       0.01020     107.38405   107.46060
  98.0       0.01020     107.34357   107.41940
  105.0      0.00952     107.30476   107.38043
  106.0      0.00943     107.26762   107.34370
  110.0      0.00909     107.23221   107.30914
  107.0      0.00935     107.19857   107.27679
  111.0      0.00901     107.16673   107.24648
  93.0       0.01075     107.13673   107.21834
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  104.0      0.00962     107.08241   107.16811
  104.0      0.00962     107.05816   107.14590
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  116.0      0.00862     107.01566   107.10728
  108.0      0.00926     106.99746   107.09083
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  104.0      0.00962     106.96738   107.06351
  99.0       0.01010     106.95553   107.05268
  107.0      0.00935     106.94585   107.04374
  126.0      0.00794     106.93837   107.03672
  105.0      0.00952     106.93311   107.03166
  111.0      0.00901     106.93009   107.02863
  124.0      0.00806     106.92934   107.02773
  116.0      0.00862     106.93088   107.02896
  124.0      0.00806     106.93471   107.03239
  114.0      0.00877     106.94085   107.03814
  121.0      0.00826     106.94933   107.04630
  104.0      0.00962     106.96014   107.05686
  100.0      0.01000     106.97330   107.06992
  105.0      0.00952     106.98881   107.08543
  100.0      0.01000     107.00668   107.10346
  104.0      0.00962     107.02690   107.12399
  112.0      0.00893     107.04948   107.14700
  93.0       0.01075     107.07442   107.17253
  101.0      0.00990     107.10168   107.20045
  113.0      0.00885     107.13129   107.23071
  112.0      0.00893     107.16321   107.26321
  118.0      0.00847     107.19743   107.29795
  105.0      0.00952     107.23393   107.33486
  119.0      0.00840     107.27269   107.37378
  124.0      0.00806     107.31367   107.41479
  105.0      0.00952     107.35684   107.45768
  103.0      0.00971     107.40217   107.50253
  108.0      0.00926     107.44962   107.54919
  110.0      0.00909     107.49913   107.59769
  97.0       0.01031     107.55068   107.64802
  106.0      0.00943     107.60419   107.70014
  102.0      0.00980     107.65962   107.75412
  101.0      0.00990     107.71689   107.80987
  120.0      0.00833     107.77593   107.86745
  104.0      0.00962     107.83669   107.92686
  93.0       0.01075     107.89906   107.98803
  112.0      0.00893     107.96299   108.05100
  116.0      0.00862     108.02836   108.11582
  110.0      0.00909     108.09508   108.18221
  120.0      0.00833     108.16304   108.25031
  114.0      0.00877     108.23215   108.31992
  102.0      0.00980     108.30228   108.39095
  107.0      0.00935     108.37334   108.46338
  114.0      0.00877     108.44514   108.53691
  109.0      0.00917     108.51758   108.61134
  97.0       0.01031     108.59051   108.68660
  96.0       0.01042     108.66378   108.76237
  109.0      0.00917     108.73723   108.83845
  99.0       0.01010     108.81071   108.91457
  106.0      0.00943     108.88400   108.99051
  93.0       0.01075     108.95694   109.06595
  90.0       0.01111     109.02934   109.14061
  115.0      0.00870     109.10100   109.21427
  119.0      0.00840     109.17169   109.28664
  129.0      0.00775     109.24123   109.35748
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  111.0      0.00901     109.37581   109.49326
  109.0      0.00917     109.44037   109.55768
  108.0      0.00926     109.50276   109.61952
  121.0      0.00826     109.56271   109.67835
  113.0      0.00885     109.61995   109.73402
  113.0      0.00885     109.67418   109.78619
  111.0      0.00901     109.72508   109.83460
  107.0      0.00935     109.77232   109.87903
  100.0      0.01000     109.81560   109.91915
  115.0      0.00870     109.85455   109.95469
  123.0      0.00813     109.88882   109.98541
  111.0      0.00901     109.91805   110.01104
  111.0      0.00901     109.94184   110.03125
  104.0      0.00962     109.95979   110.04569
  91.0       0.01099     109.97150   110.05411
  104.0      0.00962     109.97654   110.05613
  111.0      0.00901     109.97445   110.05147
  113.0      0.00885     109.96479   110.03960
  113.0      0.00885     109.94707   110.02013
  109.0      0.00917     109.92081   109.99268
  106.0      0.00943     109.88551   109.95670
  104.0      0.00962     109.84061   109.91167
  119.0      0.00840     109.78562   109.85710
  110.0      0.00909     109.71993   109.79230
  107.0      0.00935     109.64300   109.71671
  97.0       0.01031     109.55421   109.62962
  114.0      0.00877     109.45296   109.53038
  101.0      0.00990     109.33860   109.41836
  106.0      0.00943     109.21049   109.29264
  98.0       0.01020     109.06794   109.15252
  108.0      0.00926     108.91022   108.99724
  115.0      0.00870     108.73668   108.82594
  115.0      0.00870     108.54655   108.63795
  115.0      0.00870     108.33906   108.43224
  114.0      0.00877     108.11343   108.20804
  122.0      0.00820     107.86884   107.96452
  117.0      0.00855     107.60442   107.70072
  140.0      0.00714     107.31940   107.41588
  107.0      0.00935     107.01287   107.10912
  98.0       0.01020     106.68390   106.77959
  117.0      0.00855     106.33157   106.42625
  105.0      0.00952     105.95490   106.04836
  89.0       0.01124     105.55280   105.64481
  108.0      0.00926     105.12447   105.21490
  110.0      0.00909     104.66875   104.75752
  102.0      0.00980     104.18459   104.27164
  94.0       0.01064     103.67086   103.75634
  100.0      0.01000     103.12644   103.21043
  94.0       0.01064     102.55002   102.63264
  91.0       0.01099     101.94067   102.02211
  102.0      0.00980     101.29704   101.37745
  96.0       0.01042     100.61786   100.69739
  92.0       0.01087     99.90184    99.98064
  96.0       0.01042     99.14767    99.22591
  113.0      0.00885     98.35394    98.43162
  116.0      0.00862     97.51906    97.59618
  107.0      0.00935     96.64201    96.71856
  101.0      0.00990     95.72111    95.79701
  100.0     .            .           .
_pd_meas_number_of_points              3808
_pd_proc_number_of_points              3808

_reflns_number_total                   2066
_reflns_limit_h_min                    0
_reflns_limit_h_max                    20
_reflns_limit_k_min                    0
_reflns_limit_k_max                    36
_reflns_limit_l_min                    -20
_reflns_limit_l_max                    20
_reflns_d_resolution_high              0.709
_reflns_d_resolution_low               7.402
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#


