data_IM17_AMM2_5_publ

_pd_block_id
  2014-02-14T17:15|IM17_AMM2_5|Jean-Louis_Paillaud|
_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-02-14T17:15
_audit_update_record
;
2014-02-14T17:15  Initial CIF as created by GSAS2CIF

2014-02-14 # 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            
'Jean-Louis Paillaud'   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence

;
Equipe Materiaux a Porosite Controlee (MPC)
Institut de Science des Materiaux de Mulhouse (IS2M)
UMR CNRS 7361 UHA, ENSCMu
3b rue Alfred Werner
68093 Mulhouse Cedex
France
;

_publ_contact_author_email      'jean-louis.paillaud@uha.fr'
_publ_contact_author_fax        '++33 389 336 885'
_publ_contact_author_phone      '++33 389 336 884'

_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;


_publ_requested_journal              'RSC Advances'
_publ_requested_coeditor_name        ?

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

# 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
;
IM-17: a new zeolitic material, synthesis and structure elucidation from
electron diffraction ADT data and Rietveld analysis
;

_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_
_audit_author_name             "Dr Jean-Louis PAILLAUD"
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Lorgouilloux, Yannick'
;
LMCPA
EA 2443, UVH
Z.I. du Champ de l?Abbesse
59600 Maubeuge
France
;
.
.
'Dodin, Mathias'
;
IFP Energies nouvelles
Direction Catalyse et S\'eparation
Rond-point de l'\'echangeur de Solaize
BP 3, 69360 Solaize
France
;
.
.
'Mugnaioli, Enrico'
;
Johannes Gutenberg-Universit\"at Mainz
Institut f\"ur Physikalische Chemie
Jakob-Welder-Weg 11
55128 Mainz
Germany
;
.
.
'Marichal, Claire Marichal'
;
Equipe Materiaux a Porosite Controlee (MPC)
Institut de Science des Materiaux de Mulhouse (IS2M)
UMR CNRS 7361 UHA, ENSCMu
3b rue Alfred Werner
68093 Mulhouse Cedex
France
;
.
.
'Caullet, Philippe'
;
Equipe Materiaux a Porosite Controlee (MPC)
Institut de Science des Materiaux de Mulhouse (IS2M)
UMR CNRS 7361 UHA, ENSCMu
3b rue Alfred Werner
68093 Mulhouse Cedex
France
;
.
.
'Bats, Nicolas'
;
IFP Energies nouvelles
Direction Catalyse et S\'eparation
Rond-point de l'\'echangeur de Solaize
BP 3, 69360 Solaize
France
;
.
.
'Kolb, Ute'
;
Johannes Gutenberg-Universit\"at Mainz
Institut f\"ur Physikalische Chemie
Jakob-Welder-Weg 11
55128 Mainz
Germany
;
.
.
'Paillaud, Jean-Louis'
;
Equipe Materiaux a Porosite Controlee (MPC)
Institut de Science des Materiaux de Mulhouse (IS2M)
UMR CNRS 7361 UHA, ENSCMu
3b rue Alfred Werner
68093 Mulhouse Cedex
France
;
.
.



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

_refine_special_details
?
_pd_proc_ls_special_details
?
_pd_proc_ls_pref_orient_corr      none

# 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     133

_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                   
'white powder'       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.74
_refine_ls_shift/su_mean               0.12
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           240
_refine_ls_goodness_of_fit_all         3.10
_refine_ls_number_restraints           251
_refine_ls_matrix_type                 full
#==============================================================================
# 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   'A 2 -2'

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     293

_cell_special_details
?

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     'EXPO2009 and SIR2011'

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

# 8. Phase information from GSAS

_pd_phase_name                         "IM-17 calcined"
_cell_length_a                         12.6788(20)
_cell_length_b                         22.2170(35)
_cell_length_c                         39.058(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           11002(5)
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "A m m 2"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,+z 
       3 +x,-y,+z 
       4 -x,-y,+z 
     101 +x,+y+1/2,+z+1/2 
     102 -x,+y+1/2,+z+1/2 
     103 +x,-y+1/2,+z+1/2 
     104 -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
Si
SI1     0.0          0.4292(5)    0.8624(9)    1.0        Uiso   0.0711(7)     4
Si
SI2     0.0          0.4300(5)    0.9444(9)    1.0        Uiso   0.0711(7)     4
Si
SI3     0.1887(11)   0.3470(6)    0.8396(6)    1.0        Uiso   0.0711(7)     8
Si
SI4     0.1910(10)   0.3520(5)    0.9672(6)    0.762(24)  Uiso   0.0711(7)     8
Si
SI5     0.3695(10)   0.4305(5)    0.86112(41)  0.44(4)    Uiso   0.0711(7)    
 8
Si
SI6     0.1262(8)    0.2706(6)    0.9045(7)    0.929(17)  Uiso   0.0711(7)     8
Si
SI7     0.1232(9)    0.2616(7)    0.7852(6)    1.0        Uiso   0.0711(7)     8
Si
SI8     0.3764(12)   0.4290(4)    0.94284(34)  0.11(4)    Uiso   0.0711(7)     8
Si
SI9     0.1258(8)    0.2686(7)    1.0268(6)    0.772(23)  Uiso   0.0711(7)     8
Si
SI10    0.1222(8)    0.1378(7)    0.9298(6)    1.0        Uiso   0.0711(7)     8
Si
SI11    0.1965(9)    0.1328(6)    0.8027(7)    1.0        Uiso   0.0711(7)     8
Si
SI12    0.1210(9)    0.2547(8)    0.7040(6)    0.927(23)  Uiso   0.0711(7)     8
Si
SI13    0.1936(10)   0.1387(6)    1.0048(6)    1.0        Uiso   0.0711(7)     8
Si
SI14    0.1257(8)    0.2626(8)    1.1047(7)    1.0        Uiso   0.0711(7)     8
Si
SI15    0.1212(10)   0.0712(5)    0.8660(6)    1.0        Uiso   0.0711(7)     8
Si
SI16    0.3801(12)   0.0714(6)    0.7644(6)    0.69(4)    Uiso   0.0711(7)     8
Si
SI17    0.0          0.0691(7)    0.7662(8)    1.0        Uiso   0.0711(7)     4
Si
SI18    0.1899(10)   0.1505(6)    0.6623(7)    0.791(24)  Uiso   0.0711(7)     8
Si
SI19    0.1848(11)   0.3468(6)    0.6479(7)    1.0        Uiso   0.0711(7)     8
Si
SI20    0.3716(11)   0.0723(5)    1.0442(6)    0.30(4)    Uiso   0.0711(7)     8
Si
SI21    0.0          0.0709(7)    1.0404(8)    1.0        Uiso   0.0711(7)     4
Si
SI22    0.3741(10)   0.0714(6)    0.6829(6)    0.336(25)  Uiso   0.0711(7)     8
Si
SI23    0.0          0.0688(8)    0.6838(8)    1.0        Uiso   0.0711(7)     4
Si
SI25    0.0          0.4288(7)    0.6228(8)    1.0        Uiso   0.0711(7)     4
O 
O1      0.0          0.5          0.8540(14)   1.0        Uiso   0.0604(20)    2
O 
O2      0.0          0.4193(19)   0.9035(9)    1.0        Uiso   0.0604(20)    4
O 
O3      0.1027(7)    0.3985(7)    0.8461(10)   1.0        Uiso   0.0604(20)    8
O 
O4      0.0          0.5          0.9520(15)   1.0        Uiso   0.0604(20)    2
O 
O5      0.1026(7)    0.4010(7)    0.9613(9)    1.0        Uiso   0.0604(20)    8
O 
O6      0.3034(13)   0.3771(9)    0.8399(6)    1.0        Uiso   0.0604(20)    8
O 
O7      0.1776(26)   0.2945(10)   0.8686(8)    1.0        Uiso   0.0604(20)    8
O 
O8      0.1698(23)   0.3202(9)    0.8024(7)    1.0        Uiso   0.0604(20)    8
O 
O9      0.3036(12)   0.3836(10)   0.9673(5)    1.0        Uiso   0.0604(20)    8
O 
O10     0.1821(25)   0.3038(11)   0.9366(8)    1.0        Uiso   0.0604(20)    8
O 
O11     0.1715(22)   0.3216(10)   1.0038(8)    1.0        Uiso   0.0604(20)    8
O 
O12     0.5          0.4157(24)   0.8581(8)    1.0        Uiso   0.0604(20)    4
O 
O13     0.3325(18)   0.4284(11)   0.90241(28)  1.0        Uiso   0.0604(20)    8
O 
O14     0.345(5)     0.5          0.8444(6)    1.0        Uiso   0.0604(20)    4
O 
O15     0.1466(27)   0.1998(7)    0.9095(8)    1.0        Uiso   0.0604(20)    8
O 
O16     0.0          0.2831(17)   0.9047(13)   1.0        Uiso   0.0604(20)    4
O 
O17     0.0          0.2564(19)   0.7947(12)   1.0        Uiso   0.0604(20)    4
O 
O18     0.1853(19)   0.2045(7)    0.8001(8)    1.0        Uiso   0.0604(20)    8
O 
O19     0.1373(32)   0.2665(11)   0.7443(6)    1.0        Uiso   0.0604(20)    8
O 
O20     0.373(5)     0.5          0.9589(7)    1.0        Uiso   0.0604(20)    4
O 
O21     0.5          0.4035(20)   0.9433(9)    1.0        Uiso   0.0604(20)    4
O 
O22     0.0          0.2657(19)   1.0227(12)   1.0        Uiso   0.0604(20)    4
O 
O23     0.1771(21)   0.2076(7)    1.0142(8)    1.0        Uiso   0.0604(20)    8
O 
O24     0.1557(31)   0.2790(11)   1.0660(7)    1.0        Uiso   0.0604(20)    8
O 
O25     0.1513(22)   0.0835(9)    0.9051(7)    1.0        Uiso   0.0604(20)    8
O 
O26     0.0          0.1340(18)   0.9394(10)   1.0        Uiso   0.0604(20)    4
O 
O27     0.1889(18)   0.1314(11)   0.9642(7)    1.0        Uiso   0.0604(20)    8
O 
O28     0.3070(12)   0.1124(11)   0.7877(8)    1.0        Uiso   0.0604(20)    8
O 
O29     0.1035(7)    0.1016(7)    0.7812(9)    1.0        Uiso   0.0604(20)    8
O 
O30     0.1918(18)   0.1129(10)   0.8419(7)    1.0        Uiso   0.0604(20)    8
O 
O31     0.0          0.2392(17)   0.6964(12)   1.0        Uiso   0.0604(20)    4
O 
O32     0.1932(17)   0.1991(9)    0.6926(8)    1.0        Uiso   0.0604(20)    8
O 
O33     0.1532(23)   0.3138(10)   0.6828(8)    1.0        Uiso   0.0604(20)    8
O 
O34     0.3056(13)   0.1175(10)   1.0180(7)    1.0        Uiso   0.0604(20)    8
O 
O35     0.1029(7)    0.1007(9)    1.0233(8)    1.0        Uiso   0.0604(20)    8
O 
O36     0.0          0.2544(18)   1.1082(13)   1.0        Uiso   0.0604(20)    4
O 
O37     0.1862(20)   0.2023(9)    1.1173(8)    1.0        Uiso   0.0604(20)    8
O 
O38     0.1622(22)   0.3169(10)   1.1277(8)    1.0        Uiso   0.0604(20)    8
O 
O39     0.140(4)     0.0          0.8580(9)    1.0        Uiso   0.0604(20)    4
O 
O40     0.0          0.0880(22)   0.8595(10)   1.0        Uiso   0.0604(20)    4
O 
O41     0.3566(35)   0.0862(20)   0.7248(6)    1.0        Uiso   0.0604(20)    8
O 
O42     0.5          0.0882(28)   0.7728(13)   1.0        Uiso   0.0604(20)    4
O 
O43     0.359(5)     0.0          0.7725(14)   1.0        Uiso   0.0604(20)    4
O 
O44     0.0          0.0724(29)   0.7250(8)    1.0        Uiso   0.0604(20)    4
O 
O45     0.0          0.0          0.7776(17)   1.0        Uiso   0.0604(20)    2
O 
O46     0.3013(13)   0.1176(9)    0.6588(7)    1.0        Uiso   0.0604(20)    8
O 
O47     0.1023(7)    0.1016(7)    0.6693(9)    1.0        Uiso   0.0604(20)    8
O 
O48     0.2967(13)   0.3790(10)   0.6526(7)    1.0        Uiso   0.0604(20)    8
O 
O49     0.1016(7)    0.3980(8)    0.6394(9)    1.0        Uiso   0.0604(20)    8
O 
O50     0.5          0.0892(26)   1.0408(12)   1.0        Uiso   0.0604(20)    4
O 
O51     0.3332(25)   0.0831(18)   1.0853(6)    1.0        Uiso   0.0604(20)    8
O 
O52     0.351(5)     0.0          1.0326(11)   1.0        Uiso   0.0604(20)    4
O 
O53     0.0          0.0          1.0326(19)   1.0        Uiso   0.0604(20)    2
O 
O54     0.0          0.0814(31)   1.0816(8)    1.0        Uiso   0.0604(20)    4
O 
O55     0.5          0.0812(23)   0.6726(13)   1.0        Uiso   0.0604(20)    4
O 
O56     0.339(4)     0.0          0.6749(14)   1.0        Uiso   0.0604(20)    4
O 
O57     0.0          0.0          0.6717(16)   1.0        Uiso   0.0604(20)    2
O 
O58     0.361(5)     0.5          0.6393(11)   1.0        Uiso   0.0604(20)    4
O 
O59     0.5          0.4019(21)   0.6312(11)   1.0        Uiso   0.0604(20)    4
O 
O60     0.0          0.5          0.6313(18)   1.0        Uiso   0.0604(20)    2
Ge
GE4     0.1910(10)   0.3520(5)    0.9672(6)    0.238(24)  Uiso   0.0711(7)     8
Ge
GE5     0.3695(10)   0.4305(5)    0.86112      0.56(4)    Uiso   0.0711(7)     8
Ge
GE6     0.1262(8)    0.2706(6)    0.9045(7)    0.071(17)  Uiso   0.0711(7)     8
Ge
GE8     0.3764(12)   0.4290(4)    0.94284(34)  0.89(4)    Uiso   0.0711(7)     8
Ge
GE9     0.1258(8)    0.2686(7)    1.0268(6)    0.228(23)  Uiso   0.0711(7)     8
Ge
GE12    0.1210(9)    0.2547(8)    0.7040(6)    0.073(23)  Uiso   0.0711(7)     8
Ge
GE16    0.3801(12)   0.0714(6)    0.7644(6)    0.31(4)    Uiso   0.0711(7)     8
Ge
GE18    0.1899(10)   0.1505(6)    0.6623(7)    0.209(24)  Uiso   0.0711(7)     8
Ge
GE20    0.3716(11)   0.0723(5)    1.0442(6)    0.70(4)    Uiso   0.0711(7)     8
Ge
GE22    0.3741(10)   0.0714(6)    0.6829(6)    0.664(25)  Uiso   0.0711(7)     8
Ge
GE24    0.3717(10)   0.4244(5)    0.6273(6)    1.0        Uiso   0.0711(7)     8
O 
Ow1     0.5          0.245(4)     0.2059(21)   1.16(7)    Uiso   0.125         4
O 
Ow2     0.5          0.436(4)     0.0425(18)   1.17(8)    Uiso   0.125         4
O 
Ow3     0.5          0.5          0.305(5)     0.71(10)   Uiso   0.125         2
O 
Ow4     0.5          0.5          0.6975(35)   1.02(14)   Uiso   0.125         2
O 
Ow5     0.157(7)     0.613(4)     0.7205(18)   0.80(5)    Uiso   0.125         8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ge4.94 O46.40 Si17.06"
_chemical_formula_weight               1580.11
_cell_formula_units_Z                  8

# 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
  SI1       O1               1.607(10)  .      1_555  n
  SI1       O2               1.619(10)  .      1_555  n
  SI1       O3                1.602(7)  .      1_555  n
  SI1       O3                1.602(7)  .      2_555  n
  SI2       O2               1.616(10)  .      1_555  n
  SI2       O4               1.584(10)  .      1_555  n
  SI2       O5                1.595(7)  .      1_555  n
  SI2       O5                1.595(7)  .      2_555  n
  SI3       SI7              2.967(17)  .      1_555  n
  SI3       O3               1.601(10)  .      1_555  n
  SI3       O6               1.600(10)  .      1_555  n
  SI3       O7               1.631(10)  .      1_555  n
  SI3       O8                1.591(7)  .      1_555  n
  SI3       GE5              3.067(15)  .      1_555  n
  SI4       O5               1.580(10)  .      1_555  n
  SI4       O9               1.591(10)  .      1_555  n
  SI4       O10              1.610(10)  .      1_555  n
  SI4       O11              1.600(10)  .      1_555  n
  SI4       GE8              3.061(14)  .      1_555  n
  SI4       GE9              3.087(16)  .      1_555  n
  SI5       O6               1.674(10)  .      1_555  n
  SI5       O12               1.691(9)  .      1_555  n
  SI5       O13              1.680(10)  .      1_555  n
  SI5       O14              1.704(10)  .      1_555  n
  SI5       GE5              3.086(23)  .      3_565  n
  SI6       O7               1.635(10)  .      1_555  n
  SI6       O10              1.617(10)  .      1_555  n
  SI6       O15              1.605(10)  .      1_555  n
  SI6       O16               1.624(9)  .      1_555  n
  SI7       SI3              2.967(17)  .      1_555  n
  SI7       O8               1.578(10)  .      1_555  n
  SI7       O17              1.609(10)  .      1_555  n
  SI7       O18              1.603(10)  .      1_555  n
  SI7       O19              1.611(10)  .      1_555  n
  SI8       O9               1.668(10)  .      1_555  n
  SI8       O13              1.675(10)  .      1_555  n
  SI8       O20              1.698(10)  .      1_555  n
  SI8       O21               1.666(9)  .      1_555  n
  SI8       GE4              3.061(14)  .      1_555  n
  SI9       O11              1.589(10)  .      1_555  n
  SI9       O22               1.604(9)  .      1_555  n
  SI9       O23              1.583(10)  .      1_555  n
  SI9       O24              1.594(10)  .      1_555  n
  SI9       GE4              3.087(16)  .      1_555  n
  SI10      SI15             2.899(16)  .      1_555  n
  SI10      O15              1.619(10)  .      1_555  n
  SI10      O25              1.587(10)  .      1_555  n
  SI10      O26              1.596(10)  .      1_555  n
  SI10      O27              1.592(10)  .      1_555  n
  SI11      SI15             2.980(15)  .      1_555  n
  SI11      O18              1.604(10)  .      1_555  n
  SI11      O28              1.586(10)  .      1_555  n
  SI11      O29              1.605(10)  .      1_555  n
  SI11      O30              1.592(10)  .      1_555  n
  SI11      GE16             3.085(14)  .      1_555  n
  SI12      SI18             2.961(16)  .      1_555  n
  SI12      O19              1.610(10)  .      1_555  n
  SI12      O31              1.601(10)  .      1_555  n
  SI12      O32              1.601(10)  .      1_555  n
  SI12      O33              1.604(10)  .      1_555  n
  SI12      GE12             3.069(23)  .      2_555  n
  SI12      GE18             2.961(16)  .      1_555  n
  SI13      O23              1.586(10)  .      1_555  n
  SI13      O27              1.598(10)  .      1_555  n
  SI13      O34              1.583(10)  .      1_555  n
  SI13      O35              1.599(10)  .      1_555  n
  SI14      O24              1.600(10)  .      1_555  n
  SI14      O36               1.609(9)  .      1_555  n
  SI14      O37              1.621(10)  .      1_555  n
  SI14      O38              1.573(10)  .      1_555  n
  SI14      GE9              3.046(20)  .      1_555  n
  SI14      GE18             3.075(14)  .    103_555  n
  SI15      SI10             2.899(16)  .      1_555  n
  SI15      SI11             2.980(15)  .      1_555  n
  SI15      O25              1.600(10)  .      1_555  n
  SI15      O30              1.595(10)  .      1_555  n
  SI15      O39               1.630(9)  .      1_555  n
  SI15      O40              1.602(10)  .      1_555  n
  SI16      SI16             3.039(30)  .      2_655  n
  SI16      O28              1.584(10)  .      1_555  n
  SI16      O41              1.610(10)  .      1_555  n
  SI16      O42               1.599(9)  .      1_555  n
  SI16      O43              1.640(10)  .      1_555  n
  SI16      GE16             3.039(30)  .      2_655  n
  SI17      O29               1.608(7)  .      1_555  n
  SI17      O29               1.608(7)  .      2_555  n
  SI17      O44              1.608(11)  .      1_555  n
  SI17      O45              1.599(10)  .      1_555  n
  SI18      SI12             2.961(16)  .      1_555  n
  SI18      SI22             3.032(14)  .      1_555  n
  SI18      O32              1.601(10)  .      1_555  n
  SI18      O38              1.575(10)  .    103_554  n
  SI18      O46              1.596(10)  .      1_555  n
  SI18      O47              1.578(10)  .      1_555  n
  SI18      GE12             2.961(16)  .      1_555  n
  SI18      GE22             3.032(14)  .      1_555  n
  SI19      O33              1.601(10)  .      1_555  n
  SI19      O37              1.616(10)  .    103_554  n
  SI19      O48              1.601(10)  .      1_555  n
  SI19      O49              1.588(10)  .      1_555  n
  SI19      GE24             3.039(14)  .      1_555  n
  SI20      O34              1.659(10)  .      1_555  n
  SI20      O50               1.676(9)  .      1_555  n
  SI20      O51              1.693(10)  .      1_555  n
  SI20      O52               1.689(9)  .      1_555  n
  SI21      O35               1.607(7)  .      1_555  n
  SI21      O35               1.607(7)  .      2_555  n
  SI21      O53              1.605(10)  .      1_555  n
  SI21      O54              1.626(10)  .      1_555  n
  SI22      SI18             3.032(14)  .      1_555  n
  SI22      O41              1.684(10)  .      1_555  n
  SI22      O46              1.672(10)  .      1_555  n
  SI22      O55              1.661(10)  .      1_555  n
  SI22      O56               1.676(9)  .      1_555  n
  SI22      GE18             3.032(14)  .      1_555  n
  SI23      O44              1.612(11)  .      1_555  n
  SI23      O47               1.591(7)  .      1_555  n
  SI23      O47               1.591(7)  .      2_555  n
  SI23      O57              1.601(10)  .      1_555  n
  SI25      O49               1.595(7)  .      1_555  n
  SI25      O49               1.595(7)  .      2_555  n
  SI25      O54              1.626(10)  .    103_554  n
  SI25      O60              1.616(10)  .      1_555  n
  GE4       SI8              3.061(14)  .      1_555  n
  GE4       SI9              3.087(16)  .      1_555  n
  GE4       O5               1.580(10)  .      1_555  n
  GE4       O9               1.591(10)  .      1_555  n
  GE4       O10              1.610(10)  .      1_555  n
  GE4       O11              1.600(10)  .      1_555  n
  GE4       GE8              3.061(14)  .      1_555  n
  GE4       GE9              3.087(16)  .      1_555  n
  GE5       SI3              3.067(15)  .      1_555  n
  GE5       SI5              3.086(23)  .      3_565  n
  GE5       O6               1.674(10)  .      1_555  n
  GE5       O12               1.691(9)  .      1_555  n
  GE5       O13              1.680(10)  .      1_555  n
  GE5       O14              1.704(10)  .      1_555  n
  GE5       GE5              3.086(23)  .      3_565  n
  GE6       O7               1.635(10)  .      1_555  n
  GE6       O10              1.617(10)  .      1_555  n
  GE6       O15              1.605(10)  .      1_555  n
  GE6       O16               1.624(9)  .      1_555  n
  GE8       SI4              3.061(14)  .      1_555  n
  GE8       O9               1.668(10)  .      1_555  n
  GE8       O13              1.675(10)  .      1_555  n
  GE8       O20              1.698(10)  .      1_555  n
  GE8       O21               1.666(9)  .      1_555  n
  GE8       GE4              3.061(14)  .      1_555  n
  GE8       GE8              3.133(29)  .      2_655  n
  GE9       SI4              3.087(16)  .      1_555  n
  GE9       SI14             3.046(20)  .      1_555  n
  GE9       O11              1.589(10)  .      1_555  n
  GE9       O22               1.604(9)  .      1_555  n
  GE9       O23              1.583(10)  .      1_555  n
  GE9       O24              1.594(10)  .      1_555  n
  GE9       GE4              3.087(16)  .      1_555  n
  GE12      SI12             3.069(23)  .      2_555  n
  GE12      SI18             2.961(16)  .      1_555  n
  GE12      O19              1.610(10)  .      1_555  n
  GE12      O31              1.601(10)  .      1_555  n
  GE12      O32              1.601(10)  .      1_555  n
  GE12      O33              1.604(10)  .      1_555  n
  GE12      GE12             3.069(23)  .      2_555  n
  GE12      GE18             2.961(16)  .      1_555  n
  GE16      SI11             3.085(14)  .      1_555  n
  GE16      SI16             3.039(30)  .      2_655  n
  GE16      O28              1.584(10)  .      1_555  n
  GE16      O41              1.610(10)  .      1_555  n
  GE16      O42               1.599(9)  .      1_555  n
  GE16      O43              1.640(10)  .      1_555  n
  GE16      GE16             3.039(30)  .      2_655  n
  GE18      SI12             2.961(16)  .      1_555  n
  GE18      SI14             3.075(14)  .    103_554  n
  GE18      SI22             3.032(14)  .      1_555  n
  GE18      O32              1.601(10)  .      1_555  n
  GE18      O38              1.575(10)  .    103_554  n
  GE18      O46              1.596(10)  .      1_555  n
  GE18      O47              1.578(10)  .      1_555  n
  GE18      GE12             2.961(16)  .      1_555  n
  GE18      GE22             3.032(14)  .      1_555  n
  GE20      O34              1.659(10)  .      1_555  n
  GE20      O50               1.676(9)  .      1_555  n
  GE20      O51              1.693(10)  .      1_555  n
  GE20      O52               1.689(9)  .      1_555  n
  GE22      SI18             3.032(14)  .      1_555  n
  GE22      O41              1.684(10)  .      1_555  n
  GE22      O46              1.672(10)  .      1_555  n
  GE22      O55              1.661(10)  .      1_555  n
  GE22      O56               1.676(9)  .      1_555  n
  GE22      GE18             3.032(14)  .      1_555  n
  GE24      SI19             3.039(14)  .      1_555  n
  GE24      O48              1.699(10)  .      1_555  n
  GE24      O51              1.722(10)  .    103_554  n
  GE24      O58               1.750(9)  .      1_555  n
  GE24      O59               1.708(9)  .      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
  O1        SI1       O2                109.7(8)      1_555  .      1_555  n
  O1        SI1       O3                109.6(5)      1_555  .      1_555  n
  O1        SI1       O3                109.6(5)      1_555  .      2_555  n
  O2        SI1       O3                109.6(5)      1_555  .      1_555  n
  O2        SI1       O3                109.6(5)      1_555  .      2_555  n
  O3        SI1       O3                108.7(8)      1_555  .      2_555  n
  O2        SI2       O4                109.4(8)      1_555  .      1_555  n
  O2        SI2       O5                110.6(5)      1_555  .      1_555  n
  O2        SI2       O5                110.6(5)      1_555  .      2_555  n
  O4        SI2       O5                108.5(5)      1_555  .      1_555  n
  O4        SI2       O5                108.5(5)      1_555  .      2_555  n
  O5        SI2       O5                109.2(8)      1_555  .      2_555  n
  O3        SI3       O6                108.6(8)      1_555  .      1_555  n
  O3        SI3       O7                110.0(8)      1_555  .      1_555  n
  O3        SI3       O8                108.0(8)      1_555  .      1_555  n
  O6        SI3       O7                111.9(8)      1_555  .      1_555  n
  O6        SI3       O8                107.4(8)      1_555  .      1_555  n
  O7        SI3       O8                110.8(8)      1_555  .      1_555  n
  O5        SI4       O9                109.4(8)      1_555  .      1_555  n
  O5        SI4       O10               107.5(8)      1_555  .      1_555  n
  O5        SI4       O11               108.2(8)      1_555  .      1_555  n
  O9        SI4       O10               110.9(8)      1_555  .      1_555  n
  O9        SI4       O11               108.9(8)      1_555  .      1_555  n
  O10       SI4       O11               111.9(8)      1_555  .      1_555  n
  O6        SI5       O12               108.5(8)      1_555  .      1_555  n
  O6        SI5       O13               108.4(8)      1_555  .      1_555  n
  O6        SI5       O14               111.1(8)      1_555  .      1_555  n
  O12       SI5       O13               109.5(8)      1_555  .      1_555  n
  O12       SI5       O14               109.3(8)      1_555  .      1_555  n
  O13       SI5       O14               109.9(8)      1_555  .      1_555  n
  O7        SI6       O10               109.9(8)      1_555  .      1_555  n
  O7        SI6       O15               111.0(8)      1_555  .      1_555  n
  O7        SI6       O16               109.9(8)      1_555  .      1_555  n
  O10       SI6       O15               106.4(8)      1_555  .      1_555  n
  O10       SI6       O16               110.5(8)      1_555  .      1_555  n
  O15       SI6       O16               109.1(8)      1_555  .      1_555  n
  O8        SI7       O17               109.0(8)      1_555  .      1_555  n
  O8        SI7       O18               108.4(8)      1_555  .      1_555  n
  O8        SI7       O19               108.9(8)      1_555  .      1_555  n
  O17       SI7       O18               109.7(8)      1_555  .      1_555  n
  O17       SI7       O19               109.9(8)      1_555  .      1_555  n
  O18       SI7       O19               111.0(8)      1_555  .      1_555  n
  O9        SI8       O13               110.5(8)      1_555  .      1_555  n
  O9        SI8       O20               109.7(8)      1_555  .      1_555  n
  O9        SI8       O21               108.0(7)      1_555  .      1_555  n
  O13       SI8       O20               110.4(8)      1_555  .      1_555  n
  O13       SI8       O21               108.7(8)      1_555  .      1_555  n
  O20       SI8       O21               109.6(8)      1_555  .      1_555  n
  O11       SI9       O22               109.6(8)      1_555  .      1_555  n
  O11       SI9       O23               108.0(8)      1_555  .      1_555  n
  O11       SI9       O24               110.5(8)      1_555  .      1_555  n
  O22       SI9       O23               110.1(8)      1_555  .      1_555  n
  O22       SI9       O24               109.7(8)      1_555  .      1_555  n
  O23       SI9       O24               109.0(8)      1_555  .      1_555  n
  O15       SI10      O25               107.8(8)      1_555  .      1_555  n
  O15       SI10      O26               110.2(8)      1_555  .      1_555  n
  O15       SI10      O27               112.7(8)      1_555  .      1_555  n
  O25       SI10      O26               109.1(8)      1_555  .      1_555  n
  O25       SI10      O27               108.7(8)      1_555  .      1_555  n
  O26       SI10      O27               108.2(8)      1_555  .      1_555  n
  O18       SI11      O28               109.7(8)      1_555  .      1_555  n
  O18       SI11      O29               109.2(8)      1_555  .      1_555  n
  O18       SI11      O30               109.6(8)      1_555  .      1_555  n
  O28       SI11      O29               109.3(8)      1_555  .      1_555  n
  O28       SI11      O30               108.1(8)      1_555  .      1_555  n
  O29       SI11      O30               110.9(8)      1_555  .      1_555  n
  O19       SI12      O31               109.8(8)      1_555  .      1_555  n
  O19       SI12      O32               109.0(8)      1_555  .      1_555  n
  O19       SI12      O33               109.7(8)      1_555  .      1_555  n
  O31       SI12      O32               109.3(8)      1_555  .      1_555  n
  O31       SI12      O33               108.9(8)      1_555  .      1_555  n
  O32       SI12      O33               110.1(8)      1_555  .      1_555  n
  O23       SI13      O27               108.9(8)      1_555  .      1_555  n
  O23       SI13      O34               109.3(8)      1_555  .      1_555  n
  O23       SI13      O35               108.1(8)      1_555  .      1_555  n
  O27       SI13      O34               109.0(7)      1_555  .      1_555  n
  O27       SI13      O35               111.5(8)      1_555  .      1_555  n
  O34       SI13      O35               109.9(8)      1_555  .      1_555  n
  O24       SI14      O36               109.9(8)      1_555  .      1_555  n
  O24       SI14      O37               111.2(8)      1_555  .      1_555  n
  O24       SI14      O38               107.1(8)      1_555  .      1_555  n
  O36       SI14      O37               110.4(8)      1_555  .      1_555  n
  O36       SI14      O38               109.3(8)      1_555  .      1_555  n
  O37       SI14      O38               108.8(8)      1_555  .      1_555  n
  O25       SI15      O30               109.4(8)      1_555  .      1_555  n
  O25       SI15      O39               108.3(8)      1_555  .      1_555  n
  O25       SI15      O40               109.9(8)      1_555  .      1_555  n
  O30       SI15      O39               111.6(8)      1_555  .      1_555  n
  O30       SI15      O40               108.0(8)      1_555  .      1_555  n
  O39       SI15      O40               109.7(8)      1_555  .      1_555  n
  O28       SI16      O41               109.0(8)      1_555  .      1_555  n
  O28       SI16      O42               107.8(8)      1_555  .      1_555  n
  O28       SI16      O43               110.5(8)      1_555  .      1_555  n
  O41       SI16      O42               109.1(8)      1_555  .      1_555  n
  O41       SI16      O43               110.6(8)      1_555  .      1_555  n
  O42       SI16      O43               109.9(8)      1_555  .      1_555  n
  O29       SI17      O29               109.3(8)      1_555  .      2_555  n
  O29       SI17      O44               110.2(5)      1_555  .      1_555  n
  O29       SI17      O45               109.2(5)      1_555  .      1_555  n
  O29       SI17      O44               110.2(5)      2_555  .      1_555  n
  O29       SI17      O45               109.2(5)      2_555  .      1_555  n
  O44       SI17      O45               108.8(8)      1_555  .      1_555  n
  O32       SI18      O38               109.2(8)      1_555  .    103_554  n
  O32       SI18      O46               110.4(8)      1_555  .      1_555  n
  O32       SI18      O47               110.8(8)      1_555  .      1_555  n
  O38       SI18      O46               109.5(8)    103_554  .      1_555  n
  O38       SI18      O47               108.0(8)    103_554  .      1_555  n
  O46       SI18      O47               108.8(8)      1_555  .      1_555  n
  O33       SI19      O37               109.0(8)      1_555  .    103_554  n
  O33       SI19      O48               109.2(8)      1_555  .      1_555  n
  O33       SI19      O49               109.9(8)      1_555  .      1_555  n
  O37       SI19      O48               112.1(8)    103_554  .      1_555  n
  O37       SI19      O49               109.6(8)    103_554  .      1_555  n
  O48       SI19      O49               107.0(8)      1_555  .      1_555  n
  O34       SI20      O50               107.8(8)      1_555  .      1_555  n
  O34       SI20      O51               110.8(7)      1_555  .      1_555  n
  O34       SI20      O52               109.5(8)      1_555  .      1_555  n
  O50       SI20      O51               108.8(8)      1_555  .      1_555  n
  O50       SI20      O52               109.7(8)      1_555  .      1_555  n
  O51       SI20      O52               110.2(8)      1_555  .      1_555  n
  O35       SI21      O35               108.5(8)      1_555  .      2_555  n
  O35       SI21      O53               109.0(5)      1_555  .      1_555  n
  O35       SI21      O54               110.6(5)      1_555  .      1_555  n
  O35       SI21      O53               109.0(5)      2_555  .      1_555  n
  O35       SI21      O54               110.6(5)      2_555  .      1_555  n
  O53       SI21      O54               109.1(8)      1_555  .      1_555  n
  O41       SI22      O46               110.7(8)      1_555  .      1_555  n
  O41       SI22      O55               109.7(8)      1_555  .      1_555  n
  O41       SI22      O56               109.4(8)      1_555  .      1_555  n
  O46       SI22      O55               108.2(8)      1_555  .      1_555  n
  O46       SI22      O56               109.3(8)      1_555  .      1_555  n
  O55       SI22      O56               109.4(8)      1_555  .      1_555  n
  O44       SI23      O47               109.4(5)      1_555  .      1_555  n
  O44       SI23      O47               109.4(5)      1_555  .      2_555  n
  O44       SI23      O57               110.1(8)      1_555  .      1_555  n
  O47       SI23      O47               109.2(8)      1_555  .      2_555  n
  O47       SI23      O57               109.3(5)      1_555  .      1_555  n
  O47       SI23      O57               109.3(5)      2_555  .      1_555  n
  O49       SI25      O49               107.7(8)      1_555  .      2_555  n
  O49       SI25      O54               110.0(5)      1_555  .    103_554  n
  O49       SI25      O60               109.7(5)      1_555  .      1_555  n
  O49       SI25      O54               110.0(5)      2_555  .    103_554  n
  O49       SI25      O60               109.7(5)      2_555  .      1_555  n
  O54       SI25      O60               109.8(8)    103_554  .      1_555  n
  SI1       O1        SI1              156.3(29)      1_555  .      3_565  n
  SI1       O2        SI2              163.6(26)      1_555  .      1_555  n
  SI1       O3        SI3              157.0(14)      1_555  .      1_555  n
  SI2       O4        SI2              158.2(29)      1_555  .      3_565  n
  SI2       O5        SI4              156.5(15)      1_555  .      1_555  n
  SI2       O5        GE4              156.5(15)      1_555  .      1_555  n
  SI4       O5        GE4                    0.0      1_555  .      1_555  n
  SI3       O6        SI5              139.0(13)      1_555  .      1_555  n
  SI3       O6        GE5              139.0(13)      1_555  .      1_555  n
  SI5       O6        GE5                    0.0      1_555  .      1_555  n
  SI3       O7        SI6              149.6(18)      1_555  .      1_555  n
  SI3       O7        GE6              149.6(18)      1_555  .      1_555  n
  SI6       O7        GE6                    0.0      1_555  .      1_555  n
  SI3       O8        SI7              138.9(16)      1_555  .      1_555  n
  SI4       O9        SI8              139.7(13)      1_555  .      1_555  n
  SI4       O9        GE4                    0.0      1_555  .      1_555  n
  SI4       O9        GE8              139.7(13)      1_555  .      1_555  n
  SI8       O9        GE4              139.7(13)      1_555  .      1_555  n
  SI8       O9        GE8                    0.0      1_555  .      1_555  n
  GE4       O9        GE8              139.7(13)      1_555  .      1_555  n
  SI4       O10       SI6              155.5(21)      1_555  .      1_555  n
  SI4       O10       GE4                    0.0      1_555  .      1_555  n
  SI4       O10       GE6              155.5(21)      1_555  .      1_555  n
  SI6       O10       GE4              155.5(21)      1_555  .      1_555  n
  SI6       O10       GE6                    0.0      1_555  .      1_555  n
  GE4       O10       GE6              155.5(21)      1_555  .      1_555  n
  SI4       O11       SI9              150.9(18)      1_555  .      1_555  n
  SI4       O11       GE4                    0.0      1_555  .      1_555  n
  SI4       O11       GE9              150.9(18)      1_555  .      1_555  n
  SI9       O11       GE4              150.9(18)      1_555  .      1_555  n
  SI9       O11       GE9                    0.0      1_555  .      1_555  n
  GE4       O11       GE9              150.9(18)      1_555  .      1_555  n
  SI5       O12       SI5              156.2(28)      1_555  .      2_655  n
  SI5       O12       GE5                    0.0      1_555  .      1_555  n
  SI5       O12       GE5              156.2(28)      1_555  .      2_655  n
  SI5       O12       GE5              156.2(28)      2_655  .      1_555  n
  SI5       O12       GE5                    0.0      2_655  .      2_655  n
  GE5       O12       GE5              156.2(28)      1_555  .      2_655  n
  SI5       O13       SI8              144.3(15)      1_555  .      1_555  n
  SI5       O13       GE5                    0.0      1_555  .      1_555  n
  SI5       O13       GE8              144.3(15)      1_555  .      1_555  n
  SI8       O13       GE5              144.3(15)      1_555  .      1_555  n
  SI8       O13       GE8                    0.0      1_555  .      1_555  n
  GE5       O13       GE8              144.3(15)      1_555  .      1_555  n
  SI5       O14       SI5              129.8(18)      1_555  .      3_565  n
  SI5       O14       GE5                    0.0      1_555  .      1_555  n
  SI5       O14       GE5              129.8(18)      1_555  .      3_565  n
  SI5       O14       GE5              129.8(18)      3_565  .      1_555  n
  SI5       O14       GE5                    0.0      3_565  .      3_565  n
  GE5       O14       GE5              129.8(18)      1_555  .      3_565  n
  SI6       O15       SI10             149.5(19)      1_555  .      1_555  n
  SI6       O15       GE6                    0.0      1_555  .      1_555  n
  SI10      O15       GE6              149.5(19)      1_555  .      1_555  n
  SI6       O16       SI6              160.2(23)      1_555  .      2_555  n
  SI6       O16       GE6                    0.0      1_555  .      1_555  n
  SI6       O16       GE6              160.2(23)      1_555  .      2_555  n
  SI6       O16       GE6              160.2(23)      2_555  .      1_555  n
  SI6       O16       GE6                    0.0      2_555  .      2_555  n
  GE6       O16       GE6              160.2(23)      1_555  .      2_555  n
  SI7       O17       SI7              152.1(26)      1_555  .      2_555  n
  SI7       O18       SI11             148.7(15)      1_555  .      1_555  n
  SI7       O19       SI12             160.9(23)      1_555  .      1_555  n
  SI7       O19       GE12             160.9(23)      1_555  .      1_555  n
  SI12      O19       GE12                   0.0      1_555  .      1_555  n
  SI8       O20       SI8              136.5(16)      1_555  .      3_565  n
  SI8       O20       GE8                    0.0      1_555  .      1_555  n
  SI8       O20       GE8              136.5(16)      1_555  .      3_565  n
  SI8       O20       GE8              136.5(16)      3_565  .      1_555  n
  SI8       O20       GE8                    0.0      3_565  .      3_565  n
  GE8       O20       GE8              136.5(16)      1_555  .      3_565  n
  SI8       O21       SI8              140.2(29)      1_555  .      2_655  n
  SI8       O21       GE8                    0.0      1_555  .      1_555  n
  SI8       O21       GE8              140.2(29)      1_555  .      2_655  n
  SI8       O21       GE8              140.2(29)      2_655  .      1_555  n
  SI8       O21       GE8                    0.0      2_655  .      2_655  n
  GE8       O21       GE8              140.2(29)      1_555  .      2_655  n
  SI9       O22       SI9              167.7(27)      1_555  .      2_555  n
  SI9       O22       GE9                    0.0      1_555  .      1_555  n
  SI9       O22       GE9              167.7(27)      1_555  .      2_555  n
  SI9       O22       GE9              167.7(27)      2_555  .      1_555  n
  SI9       O22       GE9                    0.0      2_555  .      2_555  n
  GE9       O22       GE9              167.7(27)      1_555  .      2_555  n
  SI9       O23       SI13             162.2(18)      1_555  .      1_555  n
  SI9       O23       GE9                    0.0      1_555  .      1_555  n
  SI13      O23       GE9              162.2(18)      1_555  .      1_555  n
  SI9       O24       SI14             144.9(22)      1_555  .      1_555  n
  SI9       O24       GE9                    0.0      1_555  .      1_555  n
  SI14      O24       GE9              144.9(22)      1_555  .      1_555  n
  SI10      O25       SI15             130.9(15)      1_555  .      1_555  n
  SI10      O26       SI10             152.2(21)      1_555  .      2_555  n
  SI10      O27       SI13             148.0(16)      1_555  .      1_555  n
  SI11      O28       SI16             153.4(17)      1_555  .      1_555  n
  SI11      O28       GE16             153.4(17)      1_555  .      1_555  n
  SI16      O28       GE16                   0.0      1_555  .      1_555  n
  SI11      O29       SI17             169.7(14)      1_555  .      1_555  n
  SI11      O30       SI15             138.5(14)      1_555  .      1_555  n
  SI12      O31       SI12             147.0(23)      1_555  .      2_555  n
  SI12      O31       GE12                   0.0      1_555  .      1_555  n
  SI12      O31       GE12             147.0(23)      1_555  .      2_555  n
  SI12      O31       GE12             147.0(23)      2_555  .      1_555  n
  SI12      O31       GE12                   0.0      2_555  .      2_555  n
  GE12      O31       GE12             147.0(23)      1_555  .      2_555  n
  SI12      O32       SI18             135.4(15)      1_555  .      1_555  n
  SI12      O32       GE12                   0.0      1_555  .      1_555  n
  SI12      O32       GE18             135.4(15)      1_555  .      1_555  n
  SI18      O32       GE12             135.4(15)      1_555  .      1_555  n
  SI18      O32       GE18                   0.0      1_555  .      1_555  n
  GE12      O32       GE18             135.4(15)      1_555  .      1_555  n
  SI12      O33       SI19             151.3(15)      1_555  .      1_555  n
  SI12      O33       GE12                   0.0      1_555  .      1_555  n
  SI19      O33       GE12             151.3(15)      1_555  .      1_555  n
  SI13      O34       SI20             146.4(15)      1_555  .      1_555  n
  SI13      O34       GE20             146.4(15)      1_555  .      1_555  n
  SI20      O34       GE20                   0.0      1_555  .      1_555  n
  SI13      O35       SI21             171.2(11)      1_555  .      1_555  n
  SI14      O36       SI14             163.8(25)      1_555  .      2_555  n
  SI14      O37       SI19             140.9(16)      1_555  .    103_555  n
  SI14      O38       SI18             155.3(15)      1_555  .    103_555  n
  SI14      O38       GE18             155.3(15)      1_555  .    103_555  n
  SI18      O38       GE18                   0.0    103_555  .    103_555  n
  SI15      O39       SI15             152.1(23)      1_555  .      3_555  n
  SI15      O40       SI15             147.2(27)      1_555  .      2_555  n
  SI16      O41       SI22             150.4(20)      1_555  .      1_555  n
  SI16      O41       GE16                   0.0      1_555  .      1_555  n
  SI16      O41       GE22             150.4(20)      1_555  .      1_555  n
  SI22      O41       GE16             150.4(20)      1_555  .      1_555  n
  SI22      O41       GE22                   0.0      1_555  .      1_555  n
  GE16      O41       GE22             150.4(20)      1_555  .      1_555  n
  SI16      O42       SI16             143.8(28)      1_555  .      2_655  n
  SI16      O42       GE16                   0.0      1_555  .      1_555  n
  SI16      O42       GE16             143.8(28)      1_555  .      2_655  n
  SI16      O42       GE16             143.8(28)      2_655  .      1_555  n
  SI16      O42       GE16                   0.0      2_655  .      2_655  n
  GE16      O42       GE16             143.8(28)      1_555  .      2_655  n
  SI16      O43       SI16             150.9(28)      1_555  .      3_555  n
  SI16      O43       GE16                   0.0      1_555  .      1_555  n
  SI16      O43       GE16             150.9(28)      1_555  .      3_555  n
  SI16      O43       GE16             150.9(28)      3_555  .      1_555  n
  SI16      O43       GE16                   0.0      3_555  .      3_555  n
  GE16      O43       GE16             150.9(28)      1_555  .      3_555  n
  SI17      O44       SI23                175(4)      1_555  .      1_555  n
  SI17      O45       SI17                148(4)      1_555  .      3_555  n
  SI18      O46       SI22             136.1(13)      1_555  .      1_555  n
  SI18      O46       GE18                   0.0      1_555  .      1_555  n
  SI18      O46       GE22             136.1(13)      1_555  .      1_555  n
  SI22      O46       GE18             136.1(13)      1_555  .      1_555  n
  SI22      O46       GE22                   0.0      1_555  .      1_555  n
  GE18      O46       GE22             136.1(13)      1_555  .      1_555  n
  SI18      O47       SI23             161.9(15)      1_555  .      1_555  n
  SI18      O47       GE18                   0.0      1_555  .      1_555  n
  SI23      O47       GE18             161.9(15)      1_555  .      1_555  n
  SI19      O48       GE24             134.0(12)      1_555  .      1_555  n
  SI19      O49       SI25             158.3(16)      1_555  .      1_555  n
  SI20      O50       SI20             152.6(31)      1_555  .      2_655  n
  SI20      O50       GE20                   0.0      1_555  .      1_555  n
  SI20      O50       GE20             152.6(31)      1_555  .      2_655  n
  SI20      O50       GE20             152.6(31)      2_655  .      1_555  n
  SI20      O50       GE20                   0.0      2_655  .      2_655  n
  GE20      O50       GE20             152.6(31)      1_555  .      2_655  n
  SI20      O51       GE20                   0.0      1_555  .      1_555  n
  SI20      O51       GE24             144.0(17)      1_555  .    103_555  n
  GE20      O51       GE24             144.0(17)      1_555  .    103_555  n
  SI20      O52       SI20             144.1(23)      1_555  .      3_555  n
  SI20      O52       GE20                   0.0      1_555  .      1_555  n
  SI20      O52       GE20             144.1(23)      1_555  .      3_555  n
  SI20      O52       GE20             144.1(23)      3_555  .      1_555  n
  SI20      O52       GE20                   0.0      3_555  .      3_555  n
  GE20      O52       GE20             144.1(23)      1_555  .      3_555  n
  SI21      O53       SI21                158(4)      1_555  .      3_555  n
  SI21      O54       SI25                164(4)      1_555  .    103_555  n
  SI22      O55       SI22             147.8(23)      1_555  .      2_655  n
  SI22      O55       GE22                   0.0      1_555  .      1_555  n
  SI22      O55       GE22             147.8(23)      1_555  .      2_655  n
  SI22      O55       GE22             147.8(23)      2_655  .      1_555  n
  SI22      O55       GE22                   0.0      2_655  .      2_655  n
  GE22      O55       GE22             147.8(23)      1_555  .      2_655  n
  SI22      O56       SI22             142.1(25)      1_555  .      3_555  n
  SI22      O56       GE22                   0.0      1_555  .      1_555  n
  SI22      O56       GE22             142.1(25)      1_555  .      3_555  n
  SI22      O56       GE22             142.1(25)      3_555  .      1_555  n
  SI22      O56       GE22                   0.0      3_555  .      3_555  n
  GE22      O56       GE22             142.1(25)      1_555  .      3_555  n
  SI23      O57       SI23                145(4)      1_555  .      3_555  n
  GE24      O58       GE24             147.6(22)      1_555  .      3_565  n
  GE24      O59       GE24             144.4(27)      1_555  .      2_655  n
  SI25      O60       SI25                156(4)      1_555  .      3_565  n
  O5        GE4       O9                109.4(8)      1_555  .      1_555  n
  O5        GE4       O10               107.5(8)      1_555  .      1_555  n
  O5        GE4       O11               108.2(8)      1_555  .      1_555  n
  O9        GE4       O10               110.9(8)      1_555  .      1_555  n
  O9        GE4       O11               108.9(8)      1_555  .      1_555  n
  O10       GE4       O11               111.9(8)      1_555  .      1_555  n
  O6        GE5       O12               108.5(8)      1_555  .      1_555  n
  O6        GE5       O13               108.4(8)      1_555  .      1_555  n
  O6        GE5       O14               111.1(8)      1_555  .      1_555  n
  O12       GE5       O13               109.5(8)      1_555  .      1_555  n
  O12       GE5       O14               109.3(8)      1_555  .      1_555  n
  O13       GE5       O14               109.9(8)      1_555  .      1_555  n
  O7        GE6       O10               109.9(8)      1_555  .      1_555  n
  O7        GE6       O15               111.0(8)      1_555  .      1_555  n
  O7        GE6       O16               109.9(8)      1_555  .      1_555  n
  O10       GE6       O15               106.4(8)      1_555  .      1_555  n
  O10       GE6       O16               110.5(8)      1_555  .      1_555  n
  O15       GE6       O16               109.1(8)      1_555  .      1_555  n
  O9        GE8       O13               110.5(8)      1_555  .      1_555  n
  O9        GE8       O20               109.7(8)      1_555  .      1_555  n
  O9        GE8       O21               108.0(7)      1_555  .      1_555  n
  O13       GE8       O20               110.4(8)      1_555  .      1_555  n
  O13       GE8       O21               108.7(8)      1_555  .      1_555  n
  O20       GE8       O21               109.6(8)      1_555  .      1_555  n
  O11       GE9       O22               109.6(8)      1_555  .      1_555  n
  O11       GE9       O23               108.0(8)      1_555  .      1_555  n
  O11       GE9       O24               110.5(8)      1_555  .      1_555  n
  O22       GE9       O23               110.1(8)      1_555  .      1_555  n
  O22       GE9       O24               109.7(8)      1_555  .      1_555  n
  O23       GE9       O24               109.0(8)      1_555  .      1_555  n
  O19       GE12      O31               109.8(8)      1_555  .      1_555  n
  O19       GE12      O32               109.0(8)      1_555  .      1_555  n
  O19       GE12      O33               109.7(8)      1_555  .      1_555  n
  O31       GE12      O32               109.3(8)      1_555  .      1_555  n
  O31       GE12      O33               108.9(8)      1_555  .      1_555  n
  O32       GE12      O33               110.1(8)      1_555  .      1_555  n
  O28       GE16      O41               109.0(8)      1_555  .      1_555  n
  O28       GE16      O42               107.8(8)      1_555  .      1_555  n
  O28       GE16      O43               110.5(8)      1_555  .      1_555  n
  O41       GE16      O42               109.1(8)      1_555  .      1_555  n
  O41       GE16      O43               110.6(8)      1_555  .      1_555  n
  O42       GE16      O43               109.9(8)      1_555  .      1_555  n
  O32       GE18      O38               109.2(8)      1_555  .    103_554  n
  O32       GE18      O46               110.4(8)      1_555  .      1_555  n
  O32       GE18      O47               110.8(8)      1_555  .      1_555  n
  O38       GE18      O46               109.5(8)    103_554  .      1_555  n
  O38       GE18      O47               108.0(8)    103_554  .      1_555  n
  O46       GE18      O47               108.8(8)      1_555  .      1_555  n
  O34       GE20      O50               107.8(8)      1_555  .      1_555  n
  O34       GE20      O51               110.8(7)      1_555  .      1_555  n
  O34       GE20      O52               109.5(8)      1_555  .      1_555  n
  O50       GE20      O51               108.8(8)      1_555  .      1_555  n
  O50       GE20      O52               109.7(8)      1_555  .      1_555  n
  O51       GE20      O52               110.2(8)      1_555  .      1_555  n
  O41       GE22      O46               110.7(8)      1_555  .      1_555  n
  O41       GE22      O55               109.7(8)      1_555  .      1_555  n
  O41       GE22      O56               109.4(8)      1_555  .      1_555  n
  O46       GE22      O55               108.2(8)      1_555  .      1_555  n
  O46       GE22      O56               109.3(8)      1_555  .      1_555  n
  O55       GE22      O56               109.4(8)      1_555  .      1_555  n
  O48       GE24      O51               109.7(7)      1_555  .    103_554  n
  O48       GE24      O58               111.7(8)      1_555  .      1_555  n
  O48       GE24      O59               107.9(7)      1_555  .      1_555  n
  O51       GE24      O58               108.9(8)    103_554  .      1_555  n
  O51       GE24      O59               109.0(8)    103_554  .      1_555  n
  O58       GE24      O59               109.5(8)      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
none

# 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       ?
_diffrn_source                    'X ray'
_diffrn_source_target             Cu
_diffrn_source_type               ?
_diffrn_measurement_device_type   'PANalytical MPD Xpert Pro'
_diffrn_detector                  'X_Celerator' 
_diffrn_detector_type  'Real-Time Multiple Strip' # make or model of detector

_pd_meas_scan_method              cont       # 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   'hybrid mirror'

# 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.

;
Mark-tube made of special glass (no. 14, outside diameter 0.3 mm, Hilgenberg
Gmbh
;


_pd_spec_mount_mode               
transmission       # 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
  Si        136.479    0.000    0.000
 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100 81.6937 1.14070 
  International_Tables_Vol_C
  O         371.207    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
  Ge        39.521    0.000    0.000
 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.799
_diffrn_radiation_wavelength           1.5406
_diffrn_radiation_type                 'Cu K/a'
_pd_proc_ls_prof_R_factor              0.0458
_pd_proc_ls_prof_wR_factor             0.0620
_pd_proc_ls_prof_wR_expected           0.0207
_refine_ls_R_Fsqd_factor               0.0454
_refine_ls_R_factor_all                0.0410


_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    1502.78     2:   -1534.82     3:    1066.34     4:   -680.946    
      5:    393.001     6:   -276.769     7:    212.400     8:   -129.566    
      9:    66.1237    10:   -11.3594    11:   -18.4636    12:    31.0200    
     13:   -15.8985    14:    14.9985    15:   -10.4713    16:    14.6991    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_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)   =   16.301 #3(GW)   =    9.581
 #4(LX)   =    0.000 #5(LY)   =   33.679 #6(trns) =    5.216
 #7(asym) =  -0.1586 #8(shft) =   0.2549 #9(GP)   =    0.000
 #10(stec)=   -16.70 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.007 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.001 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0004 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00040
_pd_proc_info_datetime                 2014-02-14T17:15:54
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              4.0124
_pd_meas_2theta_range_max              89.9814
_pd_meas_2theta_range_inc              0.017
_pd_proc_2theta_range_min              3.93959
_pd_proc_2theta_range_max              89.90859
_pd_proc_2theta_range_inc              0.017

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  5676.0      0.0001762   5768.55420   5795.36572
  5635.0      0.0001775   5757.24707   5784.62695
  5520.0      0.0001812   5745.87451   5773.85596
  5721.0      0.0001748   5734.43701   5763.05615
  5557.0      0.0001800   5722.93701   5752.23340
  5497.0      0.0001819   5711.37549   5741.39355
  5606.0      0.0001784   5699.75488   5732.30029
  5549.0      0.0001802   5688.07520   5721.46387
  5700.0      0.0001754   5676.33887   5710.63330
  5578.0      0.0001793   5664.54639   5699.81982
  5555.0      0.0001800   5652.70117   5689.03516
  5609.0      0.0001783   5640.80225   5678.29248
  5516.0      0.0001813   5628.85205   5667.60693
  5576.0      0.0001793   5616.85254   5656.99805
  5573.0      0.0001794   5604.80420   5646.48877
  5535.0      0.0001807   5592.70898   5636.10547
  5533.0      0.0001807   5580.56689   5625.88135
  5616.0      0.0001781   5568.38135   5615.85889
  5603.0      0.0001785   5556.15234   5606.08984
  5590.0      0.0001789   5543.88086   5596.63818
  5575.0      0.0001794   5531.56934   5587.58936
  5482.0      0.0001824   5519.21826   5579.05371
  5477.0      0.0001826   5506.82910   5571.17773
  5424.0      0.0001844   5494.40283   5564.16846
  5537.0      0.0001806   5481.94092   5558.32080
  5626.0      0.0001777   5469.44434   5554.08691
  5611.0      0.0001782   5456.91406   5552.18164
  5596.0      0.0001787   5444.35156   5553.81543
  5573.0      0.0001794   5431.75830   5561.23438
  5656.0      0.0001768   5419.13525   5579.06348
  5773.0      0.0001732   5406.48340   5617.09473
  5836.0      0.0001714   5393.80420   5695.84473
  5951.0      0.0001680   5381.09766   5842.77734
  6083.0      0.0001644   5368.36670   6094.00781
  6244.0      0.0001602   5355.61035   6466.89355
  6421.0      0.0001557   5342.83154   6930.73828
  6798.0      0.0001471   5330.02979   7374.51123
  7102.0      0.0001408   5317.20703   7598.62988
  7074.0      0.0001414   5304.36426   7451.77344
  6773.0      0.0001476   5291.50146   7018.85645
  6362.0      0.0001572   5278.62207   6508.51514
  6059.0      0.0001650   5265.72412   6069.01660
  5741.0      0.0001742   5252.81055   5755.36523
  5569.0      0.0001796   5239.88135   5559.45068
  5541.0      0.0001805   5226.93799   5446.15039
  5503.0      0.0001817   5213.98145   5380.31396
  5409.0      0.0001849   5201.01221   5338.22119
  5445.0      0.0001837   5188.03223   5307.34424
  5258.0      0.0001902   5175.04053   5282.04883
  5362.0      0.0001865   5162.04004   5259.94873
  5378.0      0.0001859   5149.02979   5239.95557
  5295.0      0.0001889   5136.01221   5221.48291
  5458.0      0.0001832   5122.98730   5204.15381
  5306.0      0.0001885   5109.95605   5187.70850
  5319.0      0.0001880   5096.91992   5171.95752
  5329.0      0.0001877   5083.87891   5156.76025
  5220.0      0.0001916   5070.83447   5142.01221
  5230.0      0.0001912   5057.78613   5127.63037
  5332.0      0.0001875   5044.73682   5113.55566
  5141.0      0.0001945   5031.68506   5099.73730
  5287.0      0.0001891   5018.63379   5086.13818
  5165.0      0.0001936   5005.58154   5072.72803
  5095.0      0.0001963   4992.53125   5059.48340
  5056.0      0.0001978   4979.48145   5046.38135
  5113.0      0.0001956   4966.43457   5033.40918
  5143.0      0.0001944   4953.39160   5020.55518
  5141.0      0.0001945   4940.35205   5007.80664
  5082.0      0.0001968   4927.31641   4995.15430
  5101.0      0.0001960   4914.28564   4982.59375
  5117.0      0.0001954   4901.26270   4970.12012
  5090.0      0.0001965   4888.24463   4957.72656
  5041.0      0.0001984   4875.23438   4945.40967
  5068.0      0.0001973   4862.23145   4933.16846
  5017.0      0.0001993   4849.23730   4921.00000
  5015.0      0.0001994   4836.25391   4908.90430
  5011.0      0.0001996   4823.27832   4896.87744
  4950.0      0.0002020   4810.31445   4884.92090
  5010.0      0.0001996   4797.36035   4873.03320
  4944.0      0.0002023   4784.41895   4861.21484
  5028.0      0.0001989   4771.49072   4849.46924
  4965.0      0.0002014   4758.57373   4837.79150
  4900.0      0.0002041   4745.67041   4826.18555
  5052.0      0.0001979   4732.78125   4814.65283
  5023.0      0.0001991   4719.90674   4803.19434
  4894.0      0.0002043   4707.04785   4791.81152
  4960.0      0.0002016   4694.20410   4780.50635
  4955.0      0.0002018   4681.37646   4769.28027
  4915.0      0.0002035   4668.56543   4758.13574
  4910.0      0.0002037   4655.77148   4747.07422
  4932.0      0.0002028   4642.99609   4736.10107
  4820.0      0.0002075   4630.23828   4725.21631
  4841.0      0.0002066   4617.49951   4714.42432
  4873.0      0.0002052   4604.77930   4703.72607
  4882.0      0.0002048   4592.07861   4693.12695
  4759.0      0.0002101   4579.39990   4682.63232
  4754.0      0.0002103   4566.74023   4672.24170
  4793.0      0.0002086   4554.10254   4661.96191
  4798.0      0.0002084   4541.48535   4651.79590
  4851.0      0.0002061   4528.89063   4641.75000
  4894.0      0.0002043   4516.31934   4631.82861
  4819.0      0.0002075   4503.76953   4622.03418
  4798.0      0.0002084   4491.24414   4612.37646
  4699.0      0.0002128   4478.74121   4602.85840
  4830.0      0.0002070   4466.26318   4593.48779
  4794.0      0.0002086   4453.80908   4584.26953
  4797.0      0.0002085   4441.38037   4575.21289
  4694.0      0.0002130   4428.97705   4566.32422
  4673.0      0.0002140   4416.59863   4557.61182
  4666.0      0.0002143   4404.24658   4549.08350
  4595.0      0.0002176   4391.92041   4540.75049
  4565.0      0.0002191   4379.62207   4532.62207
  4710.0      0.0002123   4367.35156   4524.70898
  4652.0      0.0002150   4355.10645   4517.02002
  4687.0      0.0002134   4342.88965   4509.57031
  4725.0      0.0002116   4330.70068   4502.37256
  4828.0      0.0002071   4318.54102   4556.48633
  4642.0      0.0002154   4306.41064   4550.90674
  4627.0      0.0002161   4294.30762   4545.65234
  4720.0      0.0002119   4282.23535   4540.74463
  4679.0      0.0002137   4270.19189   4536.20215
  4543.0      0.0002201   4258.17920   4532.04688
  4613.0      0.0002168   4246.19678   4528.30469
  4503.0      0.0002221   4234.24414   4525.00098
  4673.0      0.0002140   4222.32324   4522.16260
  4667.0      0.0002143   4210.43213   4519.82129
  4641.0      0.0002155   4198.57422   4518.01221
  4672.0      0.0002140   4186.74707   4516.76953
  4645.0      0.0002153   4174.95117   4516.13428
  4643.0      0.0002154   4163.18848   4516.15283
  4591.0      0.0002178   4151.45752   4516.87109
  4688.0      0.0002133   4139.75977   4518.34131
  4623.0      0.0002163   4128.09473   4520.62549
  4681.0      0.0002136   4116.46289   4523.78711
  4644.0      0.0002153   4104.86426   4527.89697
  4596.0      0.0002176   4093.29834   4533.03564
  4613.0      0.0002168   4081.76782   4539.29248
  4662.0      0.0002145   4070.27100   4546.76514
  4647.0      0.0002152   4058.80737   4555.56445
  4679.0      0.0002137   4047.37866   4565.81299
  4727.0      0.0002116   4035.98438   4577.65283
  4688.0      0.0002133   4024.62549   4591.23682
  4632.0      0.0002159   4013.30151   4606.74316
  4620.0      0.0002165   4002.01221   4624.37402
  4578.0      0.0002184   3990.75879   4644.35449
  4654.0      0.0002149   3979.53979   4666.94727
  4780.0      0.0002092   3968.35718   4692.44580
  4827.0      0.0002072   3957.21118   4721.19531
  4852.0      0.0002061   3946.09985   4753.58936
  4754.0      0.0002103   3935.02588   4790.08252
  4747.0      0.0002107   3923.98706   4831.20801
  4907.0      0.0002038   3912.98584   4877.58057
  4945.0      0.0002022   3902.02075   4929.92920
  4955.0      0.0002018   3891.09180   4989.11475
  5001.0      0.0002000   3880.20093   5056.14941
  5072.0      0.0001972   3869.34570   5132.77002
  5221.0      0.0001915   3858.52856   5219.41748
  5299.0      0.0001887   3847.74829   5318.38525
  5361.0      0.0001865   3837.00562   5431.89355
  5470.0      0.0001828   3826.30029   5562.70361
  5690.0      0.0001757   3815.63208   5714.41016
  5892.0      0.0001697   3805.00244   5891.68262
  6042.0      0.0001655   3794.41089   6100.80762
  6460.0      0.0001548   3783.85596   6350.31738
  6845.0      0.0001461   3773.33960   6651.75195
  7251.0      0.0001379   3762.86133   7020.79248
  7932.0      0.0001261   3752.42139   7478.12061
  8483.0      0.0001179   3742.02002   8050.48193
  9211.0      0.0001086   3731.65576   8771.10156
  10556.0     0.0000947   3721.33154   9679.17773
  11678.0     0.0000856   3711.04419   10818.78809
  13493.0     0.0000741   3700.79639   12235.18066
  15441.0     0.0000648   3690.58716   13969.43848
  17370.0     0.0000576   3680.41626   16047.53711
  19758.0     0.0000506   3670.28467   18459.65234
  21911.0     0.0000456   3660.19092   21125.66992
  24266.0     0.0000412   3650.13721   23842.46484
  26337.0     0.0000380   3640.12158   26243.91406
  27490.0     0.0000364   3630.14526   27840.43164
  27961.0     0.0000358   3620.20776   28207.05273
  27056.0     0.0000370   3610.30908   27235.16797
  25151.0     0.0000398   3600.45020   25206.82617
  22535.0     0.0000444   3590.63062   22608.45898
  19762.0     0.0000506   3580.84888   19885.37695
  16834.0     0.0000594   3571.10693   17326.08789
  14455.0     0.0000692   3561.40405   15069.60938
  12312.0     0.0000812   3551.74072   13162.25684
  10569.0     0.0000946   3542.11719   11591.38965
  8986.0      0.0001113   3532.53174   10316.41211
  7937.0      0.0001260   3522.98608   9298.49512
  7174.0      0.0001394   3513.47974   8492.39355
  6561.0      0.0001524   3504.01294   7856.32813
  6182.0      0.0001618   3494.58545   7353.86035
  5852.0      0.0001709   3485.19653   6955.00879
  5669.0      0.0001764   3475.84790   6636.19971
  5406.0      0.0001850   3466.53760   6379.39648
  5219.0      0.0001916   3457.26782   6171.29883
  5114.0      0.0001955   3448.03662   6002.17041
  5108.0      0.0001958   3438.84424   5864.99219
  5076.0      0.0001970   3429.69214   5754.73877
  5054.0      0.0001979   3420.57861   5667.76172
  4965.0      0.0002014   3411.50488   5601.47266
  4900.0      0.0002041   3402.47021   5554.03516
  4945.0      0.0002022   3393.47461   5524.23047
  4977.0      0.0002009   3384.51807   5511.35303
  5051.0      0.0001980   3375.60059   5515.14404
  5091.0      0.0001964   3366.72339   5535.78125
  5103.0      0.0001960   3357.88477   5573.87598
  5134.0      0.0001948   3349.08447   5630.51611
  5285.0      0.0001892   3340.32397   5707.71680
  5391.0      0.0001855   3331.60156   5806.89502
  5525.0      0.0001810   3322.91968   5931.41553
  5670.0      0.0001764   3314.27612   6085.18652
  5887.0      0.0001699   3305.67114   6273.31787
  6171.0      0.0001620   3297.10547   6520.63916
  6513.0      0.0001535   3288.57813   6799.67871
  6904.0      0.0001448   3280.08960   7139.91797
  7517.0      0.0001330   3271.64038   7556.77197
  8293.0      0.0001206   3263.22925   8071.25586
  9489.0      0.0001054   3254.85767   8712.90332
  10827.0     0.0000924   3246.52344   9526.81152
  12718.0     0.0000786   3238.22852   10590.78516
  15708.0     0.0000637   3229.97192   12061.50391
  19442.0     0.0000514   3221.75317   14280.47754
  24683.0     0.0000405   3213.57397   17969.77148
  32133.0     0.0000311   3205.43213   24485.80859
  42342.0     0.0000236   3197.32886   35928.37891
  56633.0     0.0000177   3189.26416   54746.62500
  76349.0     0.0000131   3181.23633   82542.81250
  104391.0    9.58e-6     3173.24731   118183.94531
  140015.0    7.14e-6     3165.29565   155560.06250
  176097.0    5.68e-6     3157.38281   181791.53125
  196233.0    5.10e-6     3149.50781   182545.70313
  176545.0    5.66e-6     3141.66968   157513.25000
  129541.0    7.72e-6     3133.86963   120792.78125
  84418.0     0.0000118   3126.10718   85432.89844
  53735.0     0.0000186   3118.38232   57663.67578
  35756.0     0.0000280   3110.69507   38562.11719
  24493.0     0.0000408   3103.04443   26554.93164
  17769.0     0.0000563   3095.43188   19398.53711
  13353.0     0.0000749   3087.85571   15179.16992
  10923.0     0.0000915   3080.31738   12617.51074
  9182.0      0.0001089   3072.81567   10975.27539
  8381.0      0.0001193   3065.35059   9857.04590
  7771.0      0.0001287   3057.92310   9058.35059
  7203.0      0.0001388   3050.53149   8475.78613
  6950.0      0.0001439   3043.17749   8058.50830
  6854.0      0.0001459   3035.85938   7782.85059
  6894.0      0.0001451   3028.57739   7640.99561
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  2856.0      0.0003501   1903.08862   2961.81177
  2944.0      0.0003397   1901.74304   3100.15723
  3100.0      0.0003226   1900.40112   3262.24170
  3314.0      0.0003018   1899.06323   3427.84375
  3387.0      0.0002952   1897.72900   3559.56421
  3437.0      0.0002910   1896.39868   3666.47632
  3538.0      0.0002826   1895.07214   3700.07300
  3506.0      0.0002852   1893.74927   3661.03027
  3499.0      0.0002858   1892.43030   3562.51978
  3374.0      0.0002964   1891.11475   3415.95020
  3159.0      0.0003166   1889.80273   3220.34570
  3037.0      0.0003293   1888.49475   2993.07300
  2805.0      0.000357    1887.19006   2768.25977
  2629.0      0.000380    1885.88879   2571.89941
  2471.0      0.000405    1884.59119   2414.19336
  2372.0      0.000422    1883.29688   2294.72241
  2279.0      0.000439    1882.00598   2207.86621
  2189.0      0.000457    1880.71863   2146.10449
  2195.0      0.000456    1879.43445   2102.17090
  2156.0      0.000464    1878.15381   2070.20093
  2085.0      0.000480    1876.87622   2046.03040
  2054.0      0.000487    1875.60205   2026.98462
  2035.0      0.000491    1874.33093   2011.43530
  2058.0      0.000486    1873.06299   1998.40967
  2106.0      0.000475    1871.79846   1987.30798
  2130.0      0.000469    1870.53662   1977.73340
  2039.0      0.000490    1869.27832   1969.40967
  2023.0      0.000494    1868.02295   1962.13135
  2046.0      0.000489    1866.77051   1955.74377
  2018.0      0.000496    1865.52100   1950.12793
  2050.0      0.000488    1864.27441   1945.19495
  1968.0      0.000508    1863.03101   1940.87952
  1982.0      0.000505    1861.79053   1937.49097
  2009.0      0.000498    1860.55273   1934.31152
  2020.0      0.000495    1859.31763   1931.69385
  1994.0      0.000502    1858.08557   1929.68335
  1920.0      0.000521    1856.85632   1928.37683
  1922.0      0.000520    1855.63000   1927.95435
  2010.0      0.000498    1854.40613   1928.70337
  2037.0      0.000491    1853.18506   1929.42065
  1979.0      0.000505    1851.96667   1933.95618
  1942.0      0.000515    1850.75073   1941.32690
  1948.0      0.000513    1849.53784   1952.21094
  1930.0      0.000518    1848.32715   1967.11707
  2017.0      0.000496    1847.11914   1986.55542
  1992.0      0.000502    1845.91370   2008.79236
  2018.0      0.000496    1844.71094   2031.71887
  2004.0      0.000499    1843.51038   2050.38623
  1977.0      0.000506    1842.31238   2058.45728
  2063.0      0.000485    1841.11694   2052.17383
  2076.0      0.000482    1839.92371   2033.56787
  1946.0      0.000514    1838.73315   2008.51062
  2039.0      0.000490    1837.54504   1982.54712
  1869.0      0.000535    1836.35889   1959.00098
  1962.0      0.000510    1835.17517   1939.54932
  2008.0      0.000498    1833.99353   1923.81738
  1940.0      0.000515    1832.81458   1911.71399
  1951.0      0.000513    1831.63782   1902.60010
  1936.0      0.000517    1830.46313   1895.78711
  1957.0      0.000511    1829.29053   1890.66187
  1855.0      0.000539    1828.12012   1886.73547
  1903.0      0.000525    1826.95215   1883.65344
  1960.0      0.000510    1825.78625   1881.17444
  1944.0      0.000514    1824.62231   1879.14294
  1913.0      0.000523    1823.46057   1877.46069
  1919.0      0.000521    1822.30078   1876.06494
  1915.0      0.000522    1821.14294   1874.91821
  1895.0      0.000528    1819.98743   1873.99658
  1857.0      0.000539    1818.83374   1873.28638
  1861.0      0.000537    1817.68213   1872.78174
  1920.0      0.000521    1816.53235   1872.48547
  1946.0      0.000514    1815.38464   1872.40881
  1853.0      0.000540    1814.23865   1872.57446
  1863.0      0.000537    1813.09460   1873.03027
  1883.0      0.000531    1811.95264   1873.87012
  1879.0      0.000532    1810.81226   1875.30762
  1928.0      0.000519    1809.67407   1877.61035
  1920.0      0.000521    1808.53760   1881.33472
  1878.0      0.000532    1807.40271   1887.18201
  1886.0      0.000530    1806.26965   1895.86096
  1973.0      0.000507    1805.13843   1907.76501
  2006.0      0.000499    1804.00903   1922.50208
  1958.0      0.000511    1802.88135   1938.31592
  1938.0      0.000516    1801.75513   1951.62830
  1900.0      0.000526    1800.63074   1957.92566
  1872.0      0.000534    1799.50806   1956.75586
  1940.0      0.000515    1798.38708   1952.73779
  1964.0      0.000509    1797.26770   1951.13794
  1906.0      0.000525    1796.14990   1955.26831
  1906.0      0.000525    1795.03381   1964.78711
  1999.0      0.000500    1793.91919   1977.89075
  1984.0      0.000504    1792.80603   1989.71936
  1983.0      0.000504    1791.69470   1994.41809
  1957.0      0.000511    1790.58496   1989.70422
  1926.0      0.000519    1789.47644   1979.22351
  1900.0      0.000526    1788.36951   1968.02795
  1873.0      0.000534    1787.26416   1959.36865
  1908.0      0.000524    1786.16016   1954.63281
  1981.0      0.000505    1785.05786   1954.04712
  1936.0      0.000517    1783.95667   1957.28943
  1873.0      0.000534    1782.85706   1963.84265
  1916.0      0.000522    1781.75903   1973.27686
  1896.0      0.000527    1780.66235   1985.42432
  1829.0      0.000547    1779.56665   2000.49097
  1889.0      0.000529    1778.47266   2019.19995
  1908.0      0.000524    1777.38013   2043.01404
  1941.0      0.000515    1776.28870   2074.28564
  1923.0      0.000520    1775.19885   2116.04688
  2062.0      0.000485    1774.10999   2171.06494
  2108.0      0.000474    1773.02246   2240.21069
  2094.0      0.000478    1771.93652   2320.71460
  2221.0      0.000450    1770.85181   2404.91382
  2265.0      0.000442    1769.76807   2483.71826
  2290.0      0.000437    1768.68567   2561.94116
  2555.0      0.000391    1767.60474   2671.06421
  2721.0      0.000368    1766.52466   2866.88281
  3195.0      0.0003130   1765.44617   3230.70459
  3827.0      0.0002613   1764.36853   3867.74048
  4892.0      0.0002044   1763.29248   4879.77295
  6598.0      0.0001516   1762.21716   6304.27930
  8590.0      0.0001164   1761.14319   8034.55664
  10655.0     0.0000939   1760.07043   9734.88867
  11967.0     0.0000836   1758.99866   10824.56152
  11722.0     0.0000853   1757.92822   10838.33105
  9978.0      0.0001002   1756.85864   9990.71582
  8652.0      0.0001156   1755.79016   8914.10254
  7543.0      0.0001326   1754.72302   8077.86621
  7286.0      0.0001372   1753.65698   7656.46533
  7321.0      0.0001366   1752.59180   7593.90381
  7287.0      0.0001372   1751.52783   7692.23682
  7270.0      0.0001376   1750.46472   7703.50537
  7142.0      0.0001400   1749.40271   7435.57129
  6799.0      0.0001471   1748.34180   6858.79980
  6217.0      0.0001608   1747.28174   6097.08398
  5623.0      0.0001778   1746.22266   5306.01660
  4984.0      0.0002006   1745.16492   4587.97021
  4425.0      0.0002260   1744.10779   3987.34863
  3870.0      0.0002584   1743.05188   3513.31567
  3395.0      0.0002946   1741.99683   3154.66113
  3041.0      0.0003288   1740.94287   2896.60596
  2827.0      0.000354    1739.88965   2724.81006
  2684.0      0.000373    1738.83752   2631.61255
  2652.0      0.000377    1737.78613   2617.26636
  2711.0      0.000369    1736.73584   2685.20703
  2879.0      0.0003473   1735.68640   2830.90234
  2960.0      0.0003378   1734.63782   3027.79004
  3181.0      0.0003144   1733.59021   3213.98145
  3290.0      0.0003040   1732.54346   3294.82397
  3192.0      0.0003133   1731.49744   3209.54150
  2922.0      0.0003422   1730.45239   3008.11768
  2606.0      0.000384    1729.40833   2788.99243
  2436.0      0.000411    1728.36475   2620.61450
  2313.0      0.000432    1727.32239   2526.90259
  2331.0      0.000429    1726.28064   2498.44336
  2322.0      0.000431    1725.23975   2510.62427
  2443.0      0.000409    1724.19971   2553.93164
  2612.0      0.000383    1723.16040   2644.01831
  2857.0      0.0003500   1722.12207   2790.06323
  3072.0      0.0003255   1721.08423   2965.68188
  3270.0      0.0003058   1720.04761   3097.60034
  3257.0      0.0003070   1719.01135   3092.37500
  2955.0      0.0003384   1717.97607   2928.58838
  2618.0      0.000382    1716.94141   2681.98120
  2344.0      0.000427    1715.90759   2435.48657
  2130.0      0.000469    1714.87463   2235.43970
  2065.0      0.000484    1713.84229   2094.66431
  1930.0      0.000518    1712.81067   2005.45789
  1862.0      0.000537    1711.77991   1951.53369
  1923.0      0.000520    1710.74963   1917.26746
  1890.0      0.000529    1709.72009   1892.39648
  1821.0      0.000549    1708.69153   1872.16699
  1789.0      0.000559    1707.66333   1854.99780
  1776.0      0.000563    1706.63599   1840.40125
  1831.0      0.000546    1705.60938   1828.10107
  1687.0      0.000593    1704.58337   1817.81628
  1762.0      0.000568    1703.55798   1809.24548
  1729.0      0.000578    1702.53357   1802.09766
  1794.0      0.000557    1701.50952   1796.10217
  1721.0      0.000581    1700.48608   1792.56226
  1773.0      0.000564    1699.46362   1788.27454
  1687.0      0.000593    1698.44153   1784.61877
  1775.0      0.000563    1697.42004   1781.51147
  1750.0      0.000571    1696.39929   1778.90210
  1749.0      0.000572    1695.37915   1776.76575
  1719.0      0.000582    1694.35974   1775.10193
  1782.0      0.000561    1693.34082   1773.92737
  1751.0      0.000571    1692.32251   1773.52332
  1698.0      0.000589    1691.30481   1773.50037
  1716.0      0.000583    1690.28784   1774.23853
  1747.0      0.000572    1689.27124   1776.01526
  1737.0      0.000576    1688.25537   1779.35205
  1742.0      0.000574    1687.24011   1785.18372
  1735.0      0.000576    1686.22534   1795.02625
  1736.0      0.000576    1685.21130   1810.99731
  1759.0      0.000569    1684.19775   1835.48694
  1759.0      0.000569    1683.18457   1870.42053
  1764.0      0.000567    1682.17224   1915.78503
  1812.0      0.000552    1681.16040   1968.35986
  1881.0      0.000532    1680.14905   2019.41516
  1920.0      0.000521    1679.13818   2054.64307
  1911.0      0.000523    1678.12805   2063.87646
  1919.0      0.000521    1677.11816   2055.21851
  1996.0      0.000501    1676.10913   2050.14233
  2024.0      0.000494    1675.10046   2068.55078
  2081.0      0.000481    1674.09241   2123.04272
  2245.0      0.000445    1673.08472   2217.85571
  2497.0      0.000400    1672.07776   2346.17969
  2713.0      0.000369    1671.07117   2487.48218
  2839.0      0.000352    1670.06494   2599.33179
  2844.0      0.000352    1669.05957   2629.71265
  2768.0      0.000361    1668.05444   2558.50317
  2601.0      0.000384    1667.04993   2419.21143
  2416.0      0.000414    1666.04602   2261.52490
  2178.0      0.000459    1665.04224   2118.14282
  2068.0      0.000484    1664.03931   2003.09045
  1971.0      0.000507    1663.03650   1918.68469
  1893.0      0.000528    1662.03455   1860.96460
  1796.0      0.000557    1661.03296   1823.42053
  1791.0      0.000558    1660.03174   1799.61462
  1812.0      0.000552    1659.03101   1784.64136
  1810.0      0.000552    1658.03088   1774.93982
  1808.0      0.000553    1657.03101   1768.68359
  1723.0      0.000580    1656.03174   1764.85779
  1734.0      0.000577    1655.03296   1763.01282
  1723.0      0.000580    1654.03455   1763.05261
  1703.0      0.000587    1653.03638   1765.13647
  1807.0      0.000553    1652.03918   1769.62866
  1797.0      0.000556    1651.04199   1777.04150
  1763.0      0.000567    1650.04529   1787.97302
  1857.0      0.000539    1649.04919   1803.05103
  1773.0      0.000564    1648.05334   1822.88452
  1773.0      0.000564    1647.05798   1848.00061
  1804.0      0.000554    1646.06335   1880.21924
  1793.0      0.000558    1645.06860   1921.15601
  1782.0      0.000561    1644.07471   1976.94019
  1826.0      0.000548    1643.08105   2052.33301
  1910.0      0.000524    1642.08789   2148.83032
  2030.0      0.000493    1641.09497   2262.07056
  2182.0      0.000458    1640.10278   2383.63428
  2474.0      0.000404    1639.11072   2512.16675
  2701.0      0.000370    1638.11902   2657.88354
  3013.0      0.0003319   1637.12793   2822.42627
  3286.0      0.0003043   1636.13733   2978.70898
  3347.0      0.0002988   1635.14685   3069.64453
  3441.0      0.0002906   1634.15686   3051.72339
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  3010.0      0.0003322   1631.18933   2903.44897
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  4911.0      0.0002036   1626.25110   4909.52637
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  2370.0      0.000422    1620.33765   2366.69263
  2278.0      0.000439    1619.35327   2304.84912
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  2851.0      0.000351    1616.40247   2851.34277
  3215.0      0.0003110   1615.41943   3128.47827
  3342.0      0.0002992   1614.43701   3303.83252
  3351.0      0.0002984   1613.45496   3281.43091
  3081.0      0.0003246   1612.47302   3080.57764
  2680.0      0.000373    1611.49158   2807.83472
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  2142.0      0.000467    1608.54907   2192.78882
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  1698.0      0.000589    1599.73999   1767.54895
  1734.0      0.000577    1598.76282   1743.88660
  1724.0      0.000580    1597.78589   1724.72229
  1670.0      0.000599    1596.80957   1710.24329
  1695.0      0.000590    1595.83325   1698.41089
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  3558.0      0.0002811   1552.20923   3377.96582
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  5066.0      0.0001974   1549.32068   5375.67578
  5425.0      0.0001843   1548.35852   5976.21729
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  5034.0      0.0001986   1543.55029   4828.32080
  4830.0      0.0002070   1542.58936   4540.91699
  4634.0      0.0002158   1541.62866   4331.86182
  4137.0      0.0002417   1540.66809   4119.43311
  3954.0      0.0002529   1539.70825   3840.30420
  3377.0      0.0002961   1538.74829   3495.97607
  3206.0      0.0003119   1537.78845   3137.60938
  2834.0      0.000353    1536.82910   2814.83838
  2569.0      0.000389    1535.86987   2553.01709
  2275.0      0.000440    1534.91077   2360.13013
  2199.0      0.000455    1533.95203   2233.92920
  2103.0      0.000476    1532.99353   2167.06299
  2048.0      0.000488    1532.03516   2149.95557
  2019.0      0.000495    1531.07727   2171.40674
  2104.0      0.000475    1530.11951   2216.77710
  2104.0      0.000475    1529.16187   2268.37109
  2063.0      0.000485    1528.20459   2313.74170
  1973.0      0.000507    1527.24731   2345.00171
  1987.0      0.000503    1526.29028   2346.26685
  2009.0      0.000498    1525.33374   2305.41431
  1986.0      0.000504    1524.37732   2239.80249
  1950.0      0.000513    1523.42102   2185.67212
  2000.0      0.000500    1522.46497   2176.85547
  2124.0      0.000471    1521.50916   2242.33350
  2409.0      0.000415    1520.55359   2407.40112
  2693.0      0.000371    1519.59827   2688.55054
  3167.0      0.0003158   1518.64307   3081.81689
  3965.0      0.0002522   1517.68811   3546.03296
  4719.0      0.0002119   1516.73340   3981.68237
  5001.0      0.0002000   1515.77881   4226.47900
  4767.0      0.0002098   1514.82458   4148.17627
  4147.0      0.0002411   1513.87048   3788.25195
  3449.0      0.0002899   1512.91650   3313.20508
  2875.0      0.0003478   1511.96289   2857.78052
  2430.0      0.000412    1511.00952   2489.36475
  2116.0      0.000473    1510.05615   2225.32227
  1947.0      0.000514    1509.10303   2053.53979
  1836.0      0.000545    1508.15027   1949.57629
  1817.0      0.000550    1507.19751   1889.09338
  1824.0      0.000548    1506.24512   1853.95251
  1777.0      0.000563    1505.29297   1832.99402
  1730.0      0.000578    1504.34070   1820.21887
  1748.0      0.000572    1503.38892   1812.66260
  1732.0      0.000577    1502.43738   1808.88770
  1700.0      0.000588    1501.48584   1808.14294
  1753.0      0.000570    1500.53467   1810.03418
  1722.0      0.000581    1499.58350   1814.33752
  1730.0      0.000578    1498.63245   1820.94958
  1748.0      0.000572    1497.68188   1829.85779
  1754.0      0.000570    1496.73132   1841.12964
  1742.0      0.000574    1495.78101   1854.91272
  1761.0      0.000568    1494.83093   1871.42517
  1842.0      0.000543    1493.88086   1890.99304
  1822.0      0.000549    1492.93103   1914.03040
  1805.0      0.000554    1491.98169   1941.07922
  1840.0      0.000543    1491.03210   1972.86523
  1852.0      0.000540    1490.08313   2010.29492
  1857.0      0.000539    1489.13403   2054.59253
  1999.0      0.000500    1488.18494   2107.33813
  2010.0      0.000498    1487.23633   2170.64844
  1999.0      0.000500    1486.28796   2247.54370
  2232.0      0.000448    1485.33972   2342.50244
  2275.0      0.000440    1484.39148   2463.44434
  2406.0      0.000416    1483.44336   2626.20264
  2696.0      0.000371    1482.49585   2865.09912
  3252.0      0.0003075   1481.54810   3252.60278
  3773.0      0.0002650   1480.60071   3924.16187
  4946.0      0.0002022   1479.65344   5092.85352
  6789.0      0.0001473   1478.70630   7016.59521
  9632.0      0.0001038   1477.75940   9888.68750
  13873.0     0.0000721   1476.81250   13665.03320
  18492.0     0.0000541   1475.86597   17856.86719
  22471.0     0.0000445   1474.91956   21368.88477
  23631.0     0.0000423   1473.97314   22681.14648
  21386.0     0.0000468   1473.02710   21101.71094
  17277.0     0.0000579   1472.08105   17648.14453
  13437.0     0.0000744   1471.13550   13885.43359
  10418.0     0.0000960   1470.18970   10875.17188
  8738.0      0.0001144   1469.24414   9107.22266
  8540.0      0.0001171   1468.29907   8646.98047
  9621.0      0.0001039   1467.35376   9281.94824
  11451.0     0.0000873   1466.40881   10624.69727
  13295.0     0.0000752   1465.46375   12143.29492
  14055.0     0.0000711   1464.51892   13243.66211
  13954.0     0.0000717   1463.57458   13660.53906
  13415.0     0.0000745   1462.63000   13661.63965
  13353.0     0.0000749   1461.68604   13592.38281
  13750.0     0.0000727   1460.74182   13562.20996
  14171.0     0.0000706   1459.79773   13421.28906
  13967.0     0.0000716   1458.85413   12804.94629
  12376.0     0.0000808   1457.91028   11536.67090
  10122.0     0.0000988   1456.96692   9925.60547
  8179.0      0.0001223   1456.02344   8421.84082
  7002.0      0.0001428   1455.07996   7306.54541
  6390.0      0.0001565   1454.13708   6672.46973
  6171.0      0.0001620   1453.19409   6471.90283
  6343.0      0.0001577   1452.25146   6553.59424
  6594.0      0.0001517   1451.30859   6708.98779
  6811.0      0.0001468   1450.36597   6751.21533
  6813.0      0.0001468   1449.42383   6573.01074
  6473.0      0.0001545   1448.48132   6143.07910
  5723.0      0.0001747   1447.53918   5518.31592
  4929.0      0.0002029   1446.59705   4828.29346
  4281.0      0.0002336   1445.65515   4193.02637
  3751.0      0.0002666   1444.71375   3680.78223
  3328.0      0.0003005   1443.77185   3305.22192
  3231.0      0.0003095   1442.83057   3063.35889
  3119.0      0.0003206   1441.88916   2935.20679
  3131.0      0.0003194   1440.94763   2895.09644
  3174.0      0.0003151   1440.00684   2914.58398
  3141.0      0.0003184   1439.06567   2960.71606
  3085.0      0.0003241   1438.12488   2994.93066
  3140.0      0.0003185   1437.18396   2980.77856
  3182.0      0.0003143   1436.24341   2903.56470
  3118.0      0.0003207   1435.30286   2779.52856
  2905.0      0.0003442   1434.36243   2637.04858
  2778.0      0.000360    1433.42236   2500.94653
  2642.0      0.000379    1432.48206   2384.22681
  2400.0      0.000417    1431.54199   2291.93750
  2370.0      0.000422    1430.60229   2223.84521
  2201.0      0.000454    1429.66223   2175.58325
  2220.0      0.000450    1428.72266   2140.20972
  2202.0      0.000454    1427.78296   2111.37891
  2099.0      0.000476    1426.84338   2086.58325
  1965.0      0.000509    1425.90417   2065.88745
  2006.0      0.000499    1424.96484   2048.59888
  2022.0      0.000495    1424.02588   2033.04431
  1968.0      0.000508    1423.08667   2018.57312
  1930.0      0.000518    1422.14758   2006.92615
  1930.0      0.000518    1421.20898   1999.41357
  1926.0      0.000519    1420.27014   1997.85266
  2015.0      0.000496    1419.33167   2003.15515
  2041.0      0.000490    1418.39307   2019.10242
  2077.0      0.000481    1417.45459   2043.50879
  2116.0      0.000473    1416.51624   2083.06104
  2192.0      0.000456    1415.57788   2144.04712
  2257.0      0.000443    1414.64001   2233.33545
  2334.0      0.000428    1413.70190   2355.54932
  2556.0      0.000391    1412.76367   2508.59595
  2722.0      0.000367    1411.82605   2677.89990
  2838.0      0.000352    1410.88831   2833.91650
  2977.0      0.0003359   1409.95081   2932.83032
  3033.0      0.0003297   1409.01318   2955.35498
  3039.0      0.0003291   1408.07556   2934.96826
  3150.0      0.0003175   1407.13831   2928.25049
  3192.0      0.0003133   1406.20093   2979.44824
  3292.0      0.0003038   1405.26404   3113.84131
  3727.0      0.0002683   1404.32666   3337.68994
  4231.0      0.0002364   1403.38953   3638.09741
  4522.0      0.0002211   1402.45288   3977.29810
  4687.0      0.0002134   1401.51575   4290.93408
  4831.0      0.0002070   1400.57922   4520.40381
  4892.0      0.0002044   1399.64258   4675.10303
  4920.0      0.0002033   1398.70569   4822.52002
  4909.0      0.0002037   1397.76941   5015.20947
  5093.0      0.0001963   1396.83289   5254.05566
  5456.0      0.0001833   1395.89661   5500.41113
  5779.0      0.0001730   1394.96033   5736.62744
  6362.0      0.0001572   1394.02393   6024.51221
  7174.0      0.0001394   1393.08813   6483.21973
  8270.0      0.0001209   1392.15198   7236.96582
  9544.0      0.0001048   1391.21631   8404.95898
  11509.0     0.0000869   1390.28015   10098.48633
  14029.0     0.0000713   1389.34436   12407.63184
  16794.0     0.0000595   1388.40869   15375.04492
  19870.0     0.0000503   1387.47290   18951.06250
  22846.0     0.0000438   1386.53748   22907.84375
  25323.0     0.0000395   1385.60193   26749.78711
  27668.0     0.0000361   1384.66638   29711.52734
  28348.0     0.0000353   1383.73120   31026.70313
  27705.0     0.0000361   1382.79578   30319.40625
  26533.0     0.0000377   1381.86072   27800.46289
  23903.0     0.0000418   1380.92542   24153.58203
  21127.0     0.0000473   1379.99023   20173.67773
  18593.0     0.0000538   1379.05530   16438.95508
  15330.0     0.0000652   1378.12024   13236.71289
  12863.0     0.0000777   1377.18567   10653.66699
  10493.0     0.0000953   1376.25061   8662.08887
  8743.0      0.0001144   1375.31580   7187.99170
  7397.0      0.0001352   1374.38123   6143.30322
  6216.0      0.0001609   1373.44666   5452.48193
  5678.0      0.0001761   1372.51208   5047.98584
  5254.0      0.0001903   1371.57764   4866.98193
  5031.0      0.0001988   1370.64307   4835.23486
  5120.0      0.0001953   1369.70886   4849.53271
  4838.0      0.0002067   1368.77441   4776.89990
  4507.0      0.0002219   1367.84033   4524.65039
  4094.0      0.0002443   1366.90601   4130.14893
  3689.0      0.0002711   1365.97180   3703.53760
  3369.0      0.0002968   1365.03784   3329.72046
  3051.0      0.0003278   1364.10376   3048.17554
  2874.0      0.0003479   1363.17004   2864.92603
  2871.0      0.0003483   1362.23596   2765.95801
  2848.0      0.000351    1361.30200   2728.77100
  2800.0      0.000357    1360.36841   2731.03149
  2748.0      0.000364    1359.43481   2751.63574
  2708.0      0.000369    1358.50110   2770.62524
  2673.0      0.000374    1357.56738   2769.73950
  2689.0      0.000372    1356.63367   2737.58203
  2591.0      0.000386    1355.70044   2674.25659
  2526.0      0.000396    1354.76685   2585.00439
  2488.0      0.000402    1353.83362   2474.76318
  2370.0      0.000422    1352.90027   2354.58447
  2238.0      0.000447    1351.96667   2241.26807
  2205.0      0.000454    1351.03369   2147.08203
  2068.0      0.000484    1350.10046   2076.04053
  1999.0      0.000500    1349.16748   2026.28857
  2008.0      0.000498    1348.23438   1989.47900
  1936.0      0.000517    1347.30115   1956.26648
  1875.0      0.000533    1346.36841   1919.56409
  1847.0      0.000541    1345.43542   1878.89685
  1820.0      0.000549    1344.50269   1838.01489
  1820.0      0.000549    1343.56970   1800.35815
  1814.0      0.000551    1342.63696   1767.67981
  1806.0      0.000554    1341.70447   1740.41858
  1746.0      0.000573    1340.77161   1718.23596
  1738.0      0.000575    1339.83899   1700.44043
  1720.0      0.000581    1338.90637   1686.19666
  1725.0      0.000580    1337.97375   1674.74316
  1714.0      0.000583    1337.04150   1665.51624
  1726.0      0.000579    1336.10901   1657.98389
  1707.0      0.000586    1335.17676   1651.91479
  1682.0      0.000595    1334.24438   1647.13831
  1669.0      0.000599    1333.31201   1643.56580
  1628.0      0.000614    1332.38000   1641.16296
  1623.0      0.000616    1331.44775   1639.92480
  1614.0      0.000620    1330.51575   1639.88513
  1729.0      0.000578    1329.58337   1641.18042
  1724.0      0.000580    1328.65137   1643.75073
  1681.0      0.000595    1327.71960   1647.79797
  1642.0      0.000609    1326.78760   1653.50049
  1672.0      0.000598    1325.85583   1661.09253
  1576.0      0.000635    1324.92395   1670.92078
  1631.0      0.000613    1323.99207   1683.50464
  1630.0      0.000613    1323.06055   1699.72327
  1725.0      0.000580    1322.12866   1721.16370
  1756.0      0.000569    1321.19714   1750.60901
  1703.0      0.000587    1320.26550   1792.69495
  1842.0      0.000543    1319.33386   1854.24377
  1971.0      0.000507    1318.40247   1944.03564
  1950.0      0.000513    1317.47095   2071.92212
  2192.0      0.000456    1316.53979   2246.82813
  2464.0      0.000406    1315.60828   2473.54028
  2780.0      0.000360    1314.67688   2746.32690
  3059.0      0.0003269   1313.74597   3049.40479
  3445.0      0.0002903   1312.81470   3373.10767
  3734.0      0.0002678   1311.88354   3706.72485
  3998.0      0.0002501   1310.95239   3997.77271
  4157.0      0.0002406   1310.02136   4145.53711
  4026.0      0.0002484   1309.09045   4093.87744
  3758.0      0.0002661   1308.15930   3923.66382
  3569.0      0.0002802   1307.22876   3787.89795
  3560.0      0.0002809   1306.29785   3822.12744
  3722.0      0.0002687   1305.36682   4131.01123
  4354.0      0.0002297   1304.43628   4791.70117
  5404.0      0.0001850   1303.50562   5845.36670
  7034.0      0.0001422   1302.57507   7272.75977
  9312.0      0.0001074   1301.64441   8960.28809
  11829.0     0.0000845   1300.71387   10640.73340
  13552.0     0.0000738   1299.78357   11871.67871
  13622.0     0.0000734   1298.85303   12257.04883
  12675.0     0.0000789   1297.92297   11880.14648
  11325.0     0.0000883   1296.99243   11283.56152
  10513.0     0.0000951   1296.06213   10980.41211
  10843.0     0.0000922   1295.13220   11165.27246
  11766.0     0.0000850   1294.20190   11671.43945
  12310.0     0.0000812   1293.27185   11990.14844
  11823.0     0.0000846   1292.34192   11521.82031
  10279.0     0.0000973   1291.41187   10153.72852
  8329.0      0.0001201   1290.48230   8341.68262
  6453.0      0.0001550   1289.55225   6580.29443
  4942.0      0.0002023   1288.62268   5148.37939
  3966.0      0.0002521   1287.69287   4129.98682
  3293.0      0.0003037   1286.76306   3483.59912
  2902.0      0.0003446   1285.83374   3105.96143
  2614.0      0.000383    1284.90417   2889.30029
  2438.0      0.000410    1283.97498   2755.53735
  2357.0      0.000424    1283.04529   2655.57764
  2330.0      0.000429    1282.11597   2567.15039
  2164.0      0.000462    1281.18677   2478.95386
  2123.0      0.000471    1280.25757   2389.11401
  2085.0      0.000480    1279.32849   2302.58569
  1991.0      0.000502    1278.39941   2223.55811
  2010.0      0.000498    1277.47046   2152.12085
  1983.0      0.000504    1276.54175   2086.57764
  1970.0      0.000508    1275.61267   2020.89929
  1869.0      0.000535    1274.68420   1952.15894
  1807.0      0.000553    1273.75549   1882.65820
  1788.0      0.000559    1272.82666   1820.82397
  1660.0      0.000602    1271.89819   1770.55359
  1810.0      0.000552    1270.96960   1730.82837
  1699.0      0.000589    1270.04150   1697.66211
  1697.0      0.000589    1269.11304   1667.26660
  1632.0      0.000613    1268.18469   1638.78394
  1612.0      0.000620    1267.25684   1613.68152
  1554.0      0.000644    1266.32874   1593.87427
  1607.0      0.000622    1265.40076   1581.56323
  1573.0      0.000636    1264.47278   1577.77979
  1664.0      0.000601    1263.54492   1585.45300
  1624.0      0.000616    1262.61731   1606.96851
  1671.0      0.000598    1261.68945   1643.71179
  1700.0      0.000588    1260.76208   1694.32629
  1705.0      0.000587    1259.83459   1752.74402
  1781.0      0.000561    1258.90710   1805.59509
  1838.0      0.000544    1257.97998   1832.90637
  1829.0      0.000547    1257.05273   1820.85840
  1753.0      0.000570    1256.12585   1776.81458
  1728.0      0.000579    1255.19861   1720.85681
  1678.0      0.000596    1254.27161   1669.33472
  1662.0      0.000602    1253.34485   1630.79468
  1662.0      0.000602    1252.41821   1608.37988
  1772.0      0.000564    1251.49170   1602.24988
  1654.0      0.000605    1250.56494   1611.39246
  1638.0      0.000611    1249.63855   1630.96289
  1751.0      0.000571    1248.71240   1671.08838
  1885.0      0.000531    1247.78601   1729.36633
  1906.0      0.000525    1246.86023   1809.13293
  1999.0      0.000500    1245.93408   1914.07690
  2170.0      0.000461    1245.00806   2046.83594
  2376.0      0.000421    1244.08252   2208.38013
  2549.0      0.000392    1243.15674   2400.59717
  2732.0      0.000366    1242.23132   2628.87744
  3023.0      0.0003308   1241.30579   2891.62427
  3272.0      0.0003056   1240.38025   3174.26196
  3564.0      0.0002806   1239.45532   3445.74268
  3771.0      0.0002652   1238.53015   3681.05273
  3871.0      0.0002583   1237.60547   3853.93799
  3987.0      0.0002508   1236.68030   3943.72729
  3986.0      0.0002509   1235.75562   3961.54517
  3933.0      0.0002543   1234.83118   3947.93994
  3942.0      0.0002537   1233.90662   3957.25830
  4076.0      0.0002453   1232.98230   4042.03613
  4341.0      0.0002304   1232.05798   4228.14258
  4668.0      0.0002142   1231.13391   4501.81396
  4866.0      0.0002055   1230.21021   4819.45703
  5142.0      0.0001945   1229.28625   5113.86377
  5381.0      0.0001858   1228.36279   5305.88232
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  654.0       0.001529    614.29114    664.65393
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  651.0       0.001536    617.06604    669.48212
  652.0       0.001534    618.51056    671.68158
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  662.0       0.001511    621.51086    675.41235
  640.0       0.001563    623.06854    676.97827
  657.0      .            .            .
_pd_meas_number_of_points              5058
_pd_proc_number_of_points              5058

_reflns_number_total                   2512
_reflns_limit_h_min                    0
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    21
_reflns_limit_l_min                    0
_reflns_limit_l_max                    38
_reflns_d_resolution_high              1.090
_reflns_d_resolution_low               19.529
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

