# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1035806'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            Au_B
_chemical_formula_moiety         'C18 H4 Au2 F8 N4, C3 H6 O, C3 H6 O'
_chemical_formula_sum            'C24 H16 Au2 F8 N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         938.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.5452(4)
_cell_length_b                   14.0087(15)
_cell_length_c                   14.2490(15)
_cell_angle_alpha                109.292(3)
_cell_angle_beta                 91.673(3)
_cell_angle_gamma                91.322(2)
_cell_volume                     667.23(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6546
_cell_measurement_theta_min      3.032
_cell_measurement_theta_max      27.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.067
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'abscor T.Higashi RIGAKU'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode x-ray'
_diffrn_source_type              RIGAKU
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            6546
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3042
_reflns_number_gt                2573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0137P)²+6.4019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3042
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.014(3) 0.3095(8) 0.6190(8) 0.043(2) Uani 1 1 d . . . . .
F2 F -0.051(2) 0.3692(5) 0.5650(5) 0.0604(17) Uani 1 1 d . . . . .
C3 C -0.038(3) 0.3473(9) 0.7202(9) 0.053(3) Uani 1 1 d . . . . .
F4 F -0.161(2) 0.4414(6) 0.7603(6) 0.077(2) Uani 1 1 d . . . . .
N5 N 0.009(3) 0.2955(9) 0.7806(7) 0.056(2) Uani 1 1 d . . . . .
C6 C 0.126(3) 0.2037(10) 0.7415(8) 0.049(3) Uani 1 1 d . . . . .
F7 F 0.175(2) 0.1489(7) 0.8025(5) 0.074(2) Uani 1 1 d . . . . .
C8 C 0.186(3) 0.1579(7) 0.6402(8) 0.039(2) Uani 1 1 d . . . . .
F9 F 0.3030(18) 0.0633(5) 0.6086(5) 0.0524(15) Uani 1 1 d . . . . .
C10 C 0.136(3) 0.2124(7) 0.5756(7) 0.038(2) Uani 1 1 d . . . . .
Au11 Au 0.21713(11) 0.15073(3) 0.42706(3) 0.03984(15) Uani 1 1 d . . . . .
C12 C 0.297(3) 0.0935(8) 0.2829(8) 0.043(2) Uani 1 1 d . . . . .
N13 N 0.355(2) 0.0619(7) 0.1997(6) 0.0401(18) Uani 1 1 d . . . . .
C14 C 0.425(2) 0.0293(7) 0.0977(7) 0.0336(19) Uani 1 1 d . . . . .
C15 C 0.362(3) -0.0717(8) 0.0407(7) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.2715 -0.1191 0.0701 0.044 Uiso 1 1 calc R U . . .
C16 C 0.433(3) -0.1019(8) -0.0591(7) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.3869 -0.1701 -0.1006 0.047 Uiso 1 1 calc R U . . .
C21 C 0.288(9) 0.620(2) 0.659(2) 0.065(7) Uani 0.5 1 d . . P A -1
H21A H 0.5033 0.6519 0.7044 0.098 Uiso 0.5 1 calc R U P A -1
H21B H 0.3031 0.6373 0.5982 0.098 Uiso 0.5 1 calc R U P A -1
H21C H 0.2950 0.5463 0.6427 0.098 Uiso 0.5 1 calc R U P A -1
C22 C -0.066(6) 0.6562(16) 0.7080(16) 0.045(5) Uani 0.5 1 d . . P A -1
C23 C -0.446(10) 0.615(2) 0.649(2) 0.076(9) Uani 0.5 1 d . . P A -1
H23A H -0.6574 0.6450 0.6898 0.115 Uiso 0.5 1 calc R U P A -1
H23B H -0.4633 0.5410 0.6318 0.115 Uiso 0.5 1 calc R U P A -1
H23C H -0.4550 0.6323 0.5877 0.115 Uiso 0.5 1 calc R U P A -1
O24 O -0.076(6) 0.7192(14) 0.7894(16) 0.078(6) Uani 0.5 1 d . . P A -1
C31 C 0.244(12) 0.599(3) 0.958(2) 0.095(12) Uani 0.5 1 d . . P B -2
H31A H 0.4673 0.6236 0.9324 0.143 Uiso 0.5 1 calc R U P B -2
H31B H 0.2203 0.5251 0.9283 0.143 Uiso 0.5 1 calc R U P B -2
H31C H 0.2700 0.6181 1.0302 0.143 Uiso 0.5 1 calc R U P B -2
C32 C -0.111(7) 0.6463(18) 0.9291(19) 0.057(6) Uani 0.5 1 d . . P B -2
C33 C -0.480(9) 0.618(2) 0.960(2) 0.066(7) Uani 0.5 1 d . . P B -2
H33A H -0.6806 0.6529 0.9373 0.098 Uiso 0.5 1 calc R U P B -2
H33B H -0.4779 0.6366 1.0324 0.098 Uiso 0.5 1 calc R U P B -2
H33C H -0.5253 0.5443 0.9299 0.098 Uiso 0.5 1 calc R U P B -2
O34 O -0.067(5) 0.7024(15) 0.882(2) 0.080(6) Uani 0.5 1 d . . P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F2 1.330(12) . ?
C1 C10 1.380(14) . ?
C1 C3 1.382(16) . ?
C3 N5 1.306(17) . ?
C3 F4 1.342(12) . ?
N5 C6 1.305(16) . ?
C6 F7 1.347(13) . ?
C6 C8 1.397(15) . ?
C8 F9 1.331(11) . ?
C8 C10 1.387(14) . ?
C10 Au11 2.037(10) . ?
Au11 C12 1.974(11) . ?
C12 N13 1.146(13) . ?
N13 C14 1.404(12) . ?
C14 C15 1.388(14) . ?
C14 C16 1.397(14) 2_655 ?
C15 C16 1.377(13) . ?
C15 H15 0.9500 . ?
C16 C14 1.397(14) 2_655 ?
C16 H16 0.9500 . ?
C21 C22 1.47(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O24 1.21(3) . ?
C22 C23 1.56(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.54(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O34 1.20(3) . ?
C32 C33 1.48(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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_3
_geom_angle_publ_flag
F2 C1 C10 121.1(9) . . ?
F2 C1 C3 118.5(10) . . ?
C10 C1 C3 120.5(10) . . ?
N5 C3 F4 116.4(11) . . ?
N5 C3 C1 124.3(10) . . ?
F4 C3 C1 119.3(12) . . ?
C6 N5 C3 116.4(10) . . ?
N5 C6 F7 117.4(10) . . ?
N5 C6 C8 124.1(10) . . ?
F7 C6 C8 118.5(10) . . ?
F9 C8 C10 121.5(9) . . ?
F9 C8 C6 118.7(9) . . ?
C10 C8 C6 119.7(9) . . ?
C1 C10 C8 115.0(9) . . ?
C1 C10 Au11 123.0(8) . . ?
C8 C10 Au11 122.0(7) . . ?
C12 Au11 C10 178.9(4) . . ?
N13 C12 Au11 177.6(9) . . ?
C12 N13 C14 176.4(11) . . ?
C15 C14 C16 123.1(8) . 2_655 ?
C15 C14 N13 119.9(9) . . ?
C16 C14 N13 117.0(9) 2_655 . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C14 118.0(9) . 2_655 ?
C15 C16 H16 121.0 . . ?
C14 C16 H16 121.0 2_655 . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O24 C22 C21 123(2) . . ?
O24 C22 C23 119(2) . . ?
C21 C22 C23 118(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O34 C32 C33 125(3) . . ?
O34 C32 C31 117(3) . . ?
C33 C32 C31 118(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 C3 N5 178.4(11) . . . . ?
C10 C1 C3 N5 -2.3(18) . . . . ?
F2 C1 C3 F4 1.7(16) . . . . ?
C10 C1 C3 F4 -179.1(10) . . . . ?
F4 C3 N5 C6 179.5(10) . . . . ?
C1 C3 N5 C6 2.7(18) . . . . ?
C3 N5 C6 F7 -179.9(10) . . . . ?
C3 N5 C6 C8 -2.9(17) . . . . ?
N5 C6 C8 F9 -179.5(10) . . . . ?
F7 C6 C8 F9 -2.5(15) . . . . ?
N5 C6 C8 C10 2.8(17) . . . . ?
F7 C6 C8 C10 179.8(9) . . . . ?
F2 C1 C10 C8 -178.8(9) . . . . ?
C3 C1 C10 C8 2.0(15) . . . . ?
F2 C1 C10 Au11 -1.1(14) . . . . ?
C3 C1 C10 Au11 179.7(8) . . . . ?
F9 C8 C10 C1 -179.8(9) . . . . ?
C6 C8 C10 C1 -2.2(14) . . . . ?
F9 C8 C10 Au11 2.4(13) . . . . ?
C6 C8 C10 Au11 -179.9(8) . . . . ?
C16 C14 C15 C16 -1.7(15) 2_655 . . . ?
N13 C14 C15 C16 -179.9(8) . . . . ?
C14 C15 C16 C14 1.6(14) . . . 2_655 ?

_refine_diff_density_max         2.596
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.253

_shelxl_version_number           2014-1


_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_sq
_database_code_depnum_ccdc_archive 'CCDC 1035808'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            Au_G
_chemical_formula_moiety         'C18 H4 Au2 F8 N4'
_chemical_formula_sum            'C18 H4 Au2 F8 N4'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'

_diffrn_ambient_temperature      173(2)
_diffrn_ambient_pressure         101.3
_chemical_formula_weight         822.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.5707(3)
_cell_length_b                   10.3087(10)
_cell_length_c                   14.2742(11)
_cell_angle_alpha                107.689(4)
_cell_angle_beta                 92.505(5)
_cell_angle_gamma                100.205(5)
_cell_volume                     489.99(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5156
_cell_measurement_theta_min      3.268
_cell_measurement_theta_max      68.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    28.592
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   'abscor Higashi RIGAKU'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'fine-focus rotating anode x-ray'
_diffrn_source_type              RIGAKU
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            5156
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.268
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             1750
_reflns_number_gt                1344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+16.2633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1750
_refine_ls_number_parameters     145
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.1008
_refine_ls_wR_factor_ref         0.2713
_refine_ls_wR_factor_gt          0.2546
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.831(7) 0.214(3) 0.6351(17) 0.037(4) Uani 1 1 d . U . . .
F2 F 0.657(5) 0.0784(16) 0.5950(13) 0.060(4) Uani 1 1 d . U . . .
C3 C 0.815(7) 0.278(3) 0.7393(18) 0.047(6) Uani 1 1 d . U . . .
F4 F 0.655(6) 0.196(2) 0.7920(14) 0.073(5) Uani 1 1 d . U . . .
N5 N 0.935(7) 0.408(3) 0.7864(17) 0.056(6) Uani 1 1 d . U . . .
C6 C 1.123(10) 0.483(3) 0.736(2) 0.058(8) Uani 1 1 d . U . . .
F7 F 1.259(6) 0.6168(18) 0.7823(15) 0.074(5) Uani 1 1 d . U . . .
C8 C 1.149(9) 0.425(3) 0.632(2) 0.047(5) Uani 1 1 d . U . . .
F9 F 1.323(5) 0.5137(17) 0.5861(12) 0.055(4) Uani 1 1 d . U . . .
C10 C 0.996(7) 0.286(3) 0.5775(17) 0.039(4) Uani 1 1 d . U . . .
Au11 Au 0.9995(3) 0.21107(11) 0.43165(8) 0.0465(5) Uani 1 1 d . U . . .
C12 C 1.007(8) 0.136(4) 0.296(2) 0.056(7) Uani 1 1 d . U . . .
N13 N 0.980(6) 0.092(2) 0.2014(11) 0.046(5) Uani 1 1 d D U . . .
C14 C 0.987(6) 0.0415(18) 0.0977(13) 0.043(5) Uani 1 1 d D U . . .
C15 C 0.888(8) -0.1004(17) 0.0514(15) 0.052(6) Uani 1 1 d D U . . .
H15 H 0.8240 -0.1657 0.0858 0.062 Uiso 1 1 calc R U . . .
C16 C 1.107(8) 0.137(2) 0.0497(16) 0.054(6) Uani 1 1 d D U . . .
H16 H 1.1885 0.2325 0.0879 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F2 1.35(3) . ?
C1 C10 1.36(3) . ?
C1 C3 1.44(3) . ?
C3 N5 1.29(4) . ?
C3 F4 1.36(3) . ?
N5 C6 1.33(4) . ?
C6 F7 1.33(3) . ?
C6 C8 1.43(4) . ?
C8 F9 1.36(3) . ?
C8 C10 1.40(4) . ?
C10 Au11 1.99(2) . ?
Au11 C12 1.86(3) . ?
C12 N13 1.28(3) . ?
N13 C14 1.415(16) . ?
C14 C15 1.383(10) . ?
C14 C16 1.386(10) . ?
C15 C16 1.38(3) 2_755 ?
C15 H15 0.9500 . ?
C16 C15 1.38(3) 2_755 ?
C16 H16 0.9500 . ?

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_3
_geom_angle_publ_flag
F2 C1 C10 121(2) . . ?
F2 C1 C3 117(2) . . ?
C10 C1 C3 122(2) . . ?
N5 C3 F4 117(2) . . ?
N5 C3 C1 125(2) . . ?
F4 C3 C1 118(2) . . ?
C3 N5 C6 116(2) . . ?
N5 C6 F7 118(3) . . ?
N5 C6 C8 121(2) . . ?
F7 C6 C8 120(3) . . ?
F9 C8 C10 120(2) . . ?
F9 C8 C6 116(2) . . ?
C10 C8 C6 123(2) . . ?
C1 C10 C8 112(2) . . ?
C1 C10 Au11 125.2(18) . . ?
C8 C10 Au11 122.8(19) . . ?
C12 Au11 C10 178.2(12) . . ?
N13 C12 Au11 173(3) . . ?
C12 N13 C14 175(3) . . ?
C15 C14 C16 124.2(13) . . ?
C15 C14 N13 118.1(10) . . ?
C16 C14 N13 117.7(10) . . ?
C16 C15 C14 113(2) 2_755 . ?
C16 C15 H15 123.5 2_755 . ?
C14 C15 H15 123.5 . . ?
C15 C16 C14 123(2) 2_755 . ?
C15 C16 H16 118.7 2_755 . ?
C14 C16 H16 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 C3 N5 -173(3) . . . . ?
C10 C1 C3 N5 4(4) . . . . ?
F2 C1 C3 F4 5(4) . . . . ?
C10 C1 C3 F4 -178(2) . . . . ?
F4 C3 N5 C6 174(3) . . . . ?
C1 C3 N5 C6 -8(5) . . . . ?
C3 N5 C6 F7 -179(3) . . . . ?
C3 N5 C6 C8 7(5) . . . . ?
N5 C6 C8 F9 175(3) . . . . ?
F7 C6 C8 F9 1(5) . . . . ?
N5 C6 C8 C10 -3(5) . . . . ?
F7 C6 C8 C10 -177(3) . . . . ?
F2 C1 C10 C8 178(2) . . . . ?
C3 C1 C10 C8 1(3) . . . . ?
F2 C1 C10 Au11 2(3) . . . . ?
C3 C1 C10 Au11 -175.3(19) . . . . ?
F9 C8 C10 C1 -179(2) . . . . ?
C6 C8 C10 C1 -1(4) . . . . ?
F9 C8 C10 Au11 -3(4) . . . . ?
C6 C8 C10 Au11 175(2) . . . . ?
C16 C14 C15 C16 -5(4) . . . 2_755 ?
N13 C14 C15 C16 178(2) . . . 2_755 ?
C15 C14 C16 C15 5(4) . . . 2_755 ?
N13 C14 C16 C15 -178(2) . . . 2_755 ?

_refine_diff_density_max         2.763
_refine_diff_density_min         -3.642
_refine_diff_density_rms         0.436

_shelxl_version_number           2014-1



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.028 0.500 0.000 48 17 ' '
_platon_squeeze_details          ?


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IRAI_ITO_AU_Y_publ
_database_code_depnum_ccdc_archive 'CCDC 1035810'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;

_pd_block_id                     2014-07-04T11:12|IRAI_ITO_AU_Y||

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2014-07-04T11:12

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

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     105
_refine_ls_goodness_of_fit_all   3.96
_refine_ls_number_restraints     54
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            Au_Y
_chemical_formula_moiety         'C18 H4 Au2 F8 N4'

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C18 H4 Au2 F8 N4'
_chemical_compound_source        ? # for minerals and
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         101.3
# natural products
_symmetry_space_group_name_Hall  '-P 2ybc'

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    2.852
_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    ?

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

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/data/powder/ITO_Au/140205irai_ITO_Au_Y_long/Rietveld_P21c_'
_cell_length_a                   7.79058(18)
_cell_length_b                   18.7202(5)
_cell_length_c                   6.74157(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 103.1674(33)
_cell_angle_gamma                90.0
_cell_volume                     957.35(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 1.1265(6) -0.38232(20) -0.09213(27) 1.0 Uiso 0.0715(9) 4
F F2 0.9639(7) -0.4052(4) -0.09756(34) 1.0 Uiso 0.0715(9) 4
C C3 1.2506(7) -0.43253(21) -0.11397(29) 1.0 Uiso 0.0715(9) 4
F F4 1.2028(10) -0.50132(24) -0.1394(4) 1.0 Uiso 0.0715(9) 4
N N5 1.4146(7) -0.41772(26) -0.11164(31) 1.0 Uiso 0.0715(9) 4
C C6 1.4602(6) -0.35074(27) -0.08706(28) 1.0 Uiso 0.0715(9) 4
F F7 1.6285(6) -0.3338(4) -0.0843(4) 1.0 Uiso 0.0715(9) 4
C C8 1.3459(5) -0.29559(24) -0.06352(27) 1.0 Uiso 0.0715(9) 4
F F9 1.4116(8) -0.22969(30) -0.03981(34) 1.0 Uiso 0.0715(9) 4
C C10 1.1712(5) -0.31095(19) -0.06581(28) 1.0 Uiso 0.0715(9) 4
Au Au11 0.99059(25) -0.23336(8) -0.05333(17) 1.0 Uiso 0.0715(9) 4
C C12 0.8136(9) -0.15794(27) -0.0518(11) 1.0 Uiso 0.0715(9) 4
N N13 0.7142(9) -0.11351(26) -0.0430(11) 1.0 Uiso 0.0715(9) 4
C C14 0.6028(7) -0.05642(21) -0.0223(8) 1.0 Uiso 0.0715(9) 4
C C15 0.4258(8) -0.05799(22) -0.1210(4) 1.0 Uiso 0.0715(9) 4
C C16 0.3203(4) -0.00110(34) -0.0975(6) 1.0 Uiso 0.0715(9) 4
H H17 0.3769(14) -0.09891(35) -0.2059(7) 1.0 Uiso 0.0859(11) 4
H H18 0.1948(4) -0.0004(6) -0.1650(10) 1.0 Uiso 0.0859(11) 4
_chemical_formula_weight         822.18
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F2 1.3293(12) . 1_555 N
C1 C3 1.3803(12) . 1_555 N
C1 C10 1.3819(12) . 1_555 N
F2 C1 1.3293(12) . 1_555 N
C3 C1 1.3803(12) . 1_555 N
C3 F4 1.3405(12) . 1_555 N
C3 N5 1.3044(12) . 1_555 N
F4 C3 1.3405(12) . 1_555 N
N5 C3 1.3044(12) . 1_555 N
N5 C6 1.3034(12) . 1_555 N
C6 N5 1.3034(12) . 1_555 N
C6 F7 1.3453(12) . 1_555 N
C6 C8 1.3959(12) . 1_555 N
F7 C6 1.3453(12) . 1_555 N
C8 C6 1.3959(12) . 1_555 N
C8 F9 1.3314(12) . 1_555 N
C8 C10 1.3875(12) . 1_555 N
F9 C8 1.3314(12) . 1_555 N
C10 C1 1.3819(12) . 1_555 N
C10 C8 1.3875(12) . 1_555 N
C10 Au11 2.0370(12) . 1_555 N
Au11 C10 2.0370(12) . 1_555 N
Au11 C12 1.9750(12) . 1_555 N
C12 Au11 1.9750(12) . 1_555 N
C12 N13 1.1475(12) . 1_555 N
N13 C12 1.1475(12) . 1_555 N
N13 C14 1.4032(12) . 1_555 N
C14 N13 1.4032(12) . 1_555 N
C14 C15 1.3881(12) . 1_555 N
C14 C16 1.3969(12) . -1_655 N
C15 C14 1.3881(12) . 1_555 N
C15 C16 1.3763(12) . 1_555 N
C15 H17 0.9800(6) . 1_555 N
C16 C14 1.3969(12) . -1_655 N
C16 C15 1.3763(12) . 1_555 N
C16 H18 0.9800(6) . 1_555 N
H17 C15 0.9800(6) . 1_555 N
H18 C16 0.9800(6) . 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
F2 C1 C3 117.64(26) 1_555 . 1_555 N
F2 C1 C10 121.71(26) 1_555 . 1_555 N
C3 C1 C10 120.66(21) 1_555 . 1_555 N
C1 C3 F4 119.15(26) 1_555 . 1_555 N
C1 C3 N5 124.22(22) 1_555 . 1_555 N
F4 C3 N5 116.63(26) 1_555 . 1_555 N
C3 N5 C6 116.32(23) 1_555 . 1_555 N
N5 C6 F7 117.66(27) 1_555 . 1_555 N
N5 C6 C8 124.32(22) 1_555 . 1_555 N
F7 C6 C8 118.03(27) 1_555 . 1_555 N
C6 C8 F9 117.46(25) 1_555 . 1_555 N
C6 C8 C10 119.67(21) 1_555 . 1_555 N
F9 C8 C10 122.86(25) 1_555 . 1_555 N
C1 C10 C8 114.81(20) 1_555 . 1_555 N
C1 C10 Au11 122.57(22) 1_555 . 1_555 N
C8 C10 Au11 122.46(23) 1_555 . 1_555 N
C10 Au11 C12 177.99(21) 1_555 . 1_555 N
Au11 C12 N13 177.3(4) 1_555 . 1_555 N
C12 N13 C14 175.7(4) 1_555 . 1_555 N
N13 C14 C15 120.4(4) 1_555 . 1_555 N
N13 C14 C16 116.8(4) 1_555 . -1_655 N
C15 C14 C16 122.81(28) 1_555 . -1_655 N
C14 C15 C16 118.88(16) 1_555 . 1_555 N
C14 C15 H17 120.53(12) 1_555 . 1_555 N
C16 C15 H17 120.58(12) 1_555 . 1_555 N
C14 C16 C15 118.30(32) -1_655 . 1_555 N
C14 C16 H18 120.67(35) -1_655 . 1_555 N
C15 C16 H18 121.03(13) 1_555 . 1_555 N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray

loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
CuK\a~1~ 1.540593 1.000 1
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_measurement_device_type  'RIGAKU SmartLab'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

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

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


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 36.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
F 16.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
Au 4.0 0.000 0.000 16.8819 0.46110 18.5913 8.62160 25.5582 1.48260 5.86000
36.3956 12.0658 International_Tables_Vol_C
H 8.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_polarisn_ratio 0.5
_pd_proc_ls_prof_R_factor        0.0360
_pd_proc_ls_prof_wR_factor       0.0462
_pd_proc_ls_prof_wR_expected     0.0118
_refine_ls_R_Fsqd_factor         0.02738

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    4538.77     2:   -4449.16     3:    1513.42     4:   -294.873    
      5:   -97.7713     6:    225.064     7:   -238.974     8:    116.391    
      9:   -52.6608    10:   -22.0486    11:    1.14103    12:    16.9197    
     13:   -47.0084    14:   -33.6764    15:    73.5583    16:   -83.4541    
     17:   -1.19068    18:    3.08865    19:    14.7419    20:   -38.1903    
     21:    23.5189    22:   -32.4102    23:   -21.0203    24:    26.8614    
     25:   -22.4870    26:    19.8953    27:   -15.8095    28:   -16.8814    
     29:  -0.885956    30:    27.1830    31:   -35.1076    32:   -40.9567    
     33:    43.8835    34:   -91.3355    35:    81.7615    36:   -92.0514    
;

_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)   =  413.562 #2(GV)   =  -51.529 #3(GW)   =    7.479
 #4(LX)   =    1.494 #5(LY)   =   38.843 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.003 #14(L22) =    0.000 #15(L33) =    0.033
 #16(L12) =   -0.001 #17(L13) =   -0.030 #18(L23) =    0.011
 Peak tails are ignored  where the intensity is below 0.0040 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00400
_pd_proc_info_datetime           2014-07-04T11:12:46
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        7.01
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        7.02466
_pd_proc_2theta_range_max        60.01466
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
10215.0 0.0000979 10517.51465 10517.51465
10163.0 0.0000984 10394.68359 10394.68555
10134.0 0.0000987 10288.70117 10288.70605
10153.0 0.0000985 10198.12012 10198.12598
10015.0 0.0000999 10121.56250 10121.57031
9949.0 0.0001005 10057.75488 10057.76367
10026.0 0.0000997 10005.49121 10005.50195
10167.0 0.0000984 9963.65625 9963.66699
10096.0 0.0000990 9931.20020 9931.21191
10070.0 0.0000993 9907.14844 9907.16016
10036.0 0.0000996 9890.59082 9890.60254
10190.0 0.0000981 9880.68262 9880.69434
10156.0 0.0000985 9876.63672 9876.64941
9997.0 0.0001000 9877.72754 9877.74023
9977.0 0.0001002 9883.28125 9883.29395
10074.0 0.0000993 9892.67188 9892.68457
10209.0 0.0000980 9905.32910 9905.34180
10174.0 0.0000983 9920.72266 9920.73438
9927.0 0.0001007 9938.36719 9938.37891
10174.0 0.0000983 9957.81738 9957.82910
9931.0 0.0001007 9978.66992 9978.68164
10190.0 0.0000981 10000.55273 10000.56348
10096.0 0.0000990 10023.13184 10023.14258
10095.0 0.0000991 10046.10156 10046.11230
10137.0 0.0000986 10069.19141 10069.20117
10013.0 0.0000999 10092.15430 10092.16309
10122.0 0.0000988 10114.77051 10114.77930
10104.0 0.0000990 10136.84863 10136.85840
10017.0 0.0000998 10158.21777 10158.22559
10072.0 0.0000993 10178.72754 10178.73633
10253.0 0.0000975 10198.25000 10198.25781
10032.0 0.0000997 10216.67676 10216.68359
10148.0 0.0000985 10233.91211 10233.91992
10114.0 0.0000989 10249.88281 10249.89063
10140.0 0.0000986 10264.52637 10264.53320
10000.0 0.0001000 10277.79688 10277.80371
9837.0 0.0001017 10289.65820 10289.66406
10264.0 0.0000974 10300.08887 10300.09473
10099.0 0.0000990 10309.07520 10309.08105
10051.0 0.0000995 10316.61816 10316.62402
10089.0 0.0000991 10322.72168 10322.72852
10155.0 0.0000985 10327.40430 10327.41016
10315.0 0.0000969 10330.68652 10330.69238
10156.0 0.0000985 10332.59863 10332.60449
10203.0 0.0000980 10333.17676 10333.18164
10083.0 0.0000992 10332.45996 10332.46582
10201.0 0.0000980 10330.49512 10330.50098
10192.0 0.0000981 10327.33105 10327.33691
10089.0 0.0000991 10323.02246 10323.02832
10107.0 0.0000989 10317.62500 10317.63086
10109.0 0.0000989 10311.19727 10311.20313
10294.0 0.0000971 10303.80078 10303.80762
10134.0 0.0000987 10295.49902 10295.50488
10220.0 0.0000978 10286.35645 10286.36328
10293.0 0.0000972 10276.43750 10276.44434
10320.0 0.0000969 10265.80957 10265.81641
9972.0 0.0001003 10254.53809 10254.54492
10017.0 0.0000998 10242.69043 10242.69727
10199.0 0.0000980 10230.33105 10230.33789
10019.0 0.0000998 10217.52832 10217.53613
10254.0 0.0000975 10204.34570 10204.35352
10055.0 0.0000995 10190.84961 10190.85742
10140.0 0.0000986 10177.10059 10177.10840
10166.0 0.0000984 10163.16309 10163.17090
10109.0 0.0000989 10149.09570 10149.10352
10290.0 0.0000972 10134.95898 10134.96777
10172.0 0.0000983 10120.80957 10120.81836
10032.0 0.0000997 10106.70410 10106.71289
9881.0 0.0001012 10092.69531 10092.70410
10236.0 0.0000977 10078.83691 10078.84570
10336.0 0.0000967 10065.17578 10065.18457
10151.0 0.0000985 10051.76172 10051.77148
10220.0 0.0000978 10038.63965 10038.64941
10131.0 0.0000987 10025.85449 10025.86426
10188.0 0.0000982 10013.44434 10013.45410
10266.0 0.0000974 10001.45117 10001.46094
10247.0 0.0000976 9989.91016 9989.91992
10228.0 0.0000978 9978.85449 9978.86426
10140.0 0.0000986 9968.31836 9968.32813
10245.0 0.0000976 9958.33008 9958.34082
10326.0 0.0000968 9948.91895 9948.92871
10150.0 0.0000985 9940.10742 9940.11719
10284.0 0.0000972 9931.92090 9931.93066
10305.0 0.0000970 9924.37793 9924.38867
10100.0 0.0000990 9917.49902 9917.50977
10135.0 0.0000987 9911.30078 9911.31055
10193.0 0.0000981 9905.79590 9905.80566
10124.0 0.0000988 9900.99707 9901.00684
10073.0 0.0000993 9896.91504 9896.92578
10232.0 0.0000977 9893.55762 9893.56738
10186.0 0.0000982 9890.93066 9890.94141
10137.0 0.0000986 9889.04004 9889.04980
10078.0 0.0000992 9887.88672 9887.89746
10170.0 0.0000983 9887.47266 9887.48242
10231.0 0.0000977 9887.79590 9887.80566
10162.0 0.0000984 9888.85449 9888.86426
10057.0 0.0000994 9890.64355 9890.65332
10219.0 0.0000979 9893.15918 9893.16895
10164.0 0.0000984 9896.39160 9896.40137
9962.0 0.0001004 9900.33398 9900.34375
9985.0 0.0001002 9904.97656 9904.98633
10048.0 0.0000995 9910.30664 9910.31641
10083.0 0.0000992 9916.31250 9916.32129
10133.0 0.0000987 9922.98047 9922.98926
10005.0 0.0001000 9930.29590 9930.30566
10064.0 0.0000994 9938.24316 9938.25195
10061.0 0.0000994 9946.80469 9946.81348
10056.0 0.0000994 9955.96387 9955.97266
9951.0 0.0001005 9965.70215 9965.71094
10150.0 0.0000985 9976.00000 9976.00879
10044.0 0.0000996 9986.83594 9986.84375
9962.0 0.0001004 9998.19043 9998.19922
10084.0 0.0000992 10010.04297 10010.05176
10134.0 0.0000987 10022.37109 10022.37891
10116.0 0.0000989 10035.15039 10035.15820
10050.0 0.0000995 10048.36133 10048.36914
10046.0 0.0000995 10061.97852 10061.98535
10085.0 0.0000992 10075.97852 10075.98633
10044.0 0.0000996 10090.33691 10090.34375
10134.0 0.0000987 10105.03125 10105.03906
10207.0 0.0000980 10120.03711 10120.04395
10083.0 0.0000992 10135.32813 10135.33496
10171.0 0.0000983 10150.87988 10150.88672
10138.0 0.0000986 10166.66992 10166.67578
10027.0 0.0000997 10182.67188 10182.67773
9969.0 0.0001003 10198.86133 10198.86719
10009.0 0.0000999 10215.21289 10215.21973
10051.0 0.0000995 10231.70215 10231.70898
10134.0 0.0000987 10248.30762 10248.31348
10047.0 0.0000995 10265.00195 10265.00781
10168.0 0.0000983 10281.76172 10281.76855
10106.0 0.0000990 10298.56348 10298.56934
9994.0 0.0001001 10315.38379 10315.38965
10010.0 0.0000999 10332.20117 10332.20703
10076.0 0.0000992 10348.98926 10348.99512
10037.0 0.0000996 10365.72754 10365.73340
10285.0 0.0000972 10382.39551 10382.40039
10156.0 0.0000985 10398.96875 10398.97461
10035.0 0.0000997 10415.42773 10415.43359
10041.0 0.0000996 10431.74902 10431.75488
9945.0 0.0001006 10447.91602 10447.92188
10229.0 0.0000978 10463.90723 10463.91309
10305.0 0.0000970 10479.70313 10479.70898
10255.0 0.0000975 10495.28320 10495.28906
10114.0 0.0000989 10510.63281 10510.63867
10311.0 0.0000970 10525.73242 10525.73828
10299.0 0.0000971 10540.56445 10540.57031
10444.0 0.0000957 10555.11133 10555.11816
10465.0 0.0000956 10569.36035 10569.36719
10588.0 0.0000944 10583.29395 10583.30078
10391.0 0.0000962 10596.89746 10596.90430
10370.0 0.0000964 10610.15723 10610.16406
10294.0 0.0000971 10623.05859 10623.06543
10275.0 0.0000973 10635.59082 10635.59766
10098.0 0.0000990 10647.73926 10647.74609
10196.0 0.0000981 10659.49414 10659.50098
10213.0 0.0000979 10670.84180 10670.84961
10222.0 0.0000978 10681.77441 10681.78223
10102.0 0.0000990 10692.28125 10692.29004
10043.0 0.0000996 10702.35449 10702.36230
10091.0 0.0000991 10711.98242 10711.99121
10215.0 0.0000979 10721.16113 10721.16992
10082.0 0.0000992 10729.88086 10729.88965
10170.0 0.0000983 10738.13477 10738.14453
10149.0 0.0000985 10745.91797 10745.92773
10215.0 0.0000979 10753.22559 10753.23633
10100.0 0.0000990 10760.05176 10760.06250
10290.0 0.0000972 10766.39355 10766.40430
10233.0 0.0000977 10772.24512 10772.25586
10218.0 0.0000979 10777.60449 10777.61621
10272.0 0.0000974 10782.47070 10782.48340
10225.0 0.0000978 10786.84082 10786.85352
10421.0 0.0000960 10790.71289 10790.72559
10228.0 0.0000978 10794.08789 10794.10059
10395.0 0.0000962 10796.96387 10796.97656
10594.0 0.0000944 10799.34180 10799.35547
10398.0 0.0000962 10801.22266 10801.23730
10392.0 0.0000962 10802.60840 10802.62305
10426.0 0.0000959 10803.50000 10803.51563
10453.0 0.0000957 10803.90137 10803.91699
10580.0 0.0000945 10803.81348 10803.82910
10554.0 0.0000948 10803.24023 10803.25684
10637.0 0.0000940 10802.18652 10802.20313
10792.0 0.0000927 10800.65430 10800.67188
10892.0 0.0000918 10798.65039 10798.66895
10834.0 0.0000923 10796.17871 10796.19727
10876.0 0.0000919 10793.24512 10793.26465
10812.0 0.0000925 10789.85645 10789.87598
10992.0 0.0000910 10786.01660 10786.03613
11073.0 0.0000903 10781.73340 11294.16016
11543.0 0.0000866 10777.01367 11309.33789
11340.0 0.0000882 10771.86523 11577.29980
11597.0 0.0000862 10766.29492 11603.79980
11858.0 0.0000843 10760.31152 11631.83887
12106.0 0.0000826 10753.92188 11661.58301
12444.0 0.0000804 10747.13477 11693.21777
12741.0 0.0000785 10739.95996 11726.95020
12969.0 0.0000771 10732.40527 11763.01074
13423.0 0.0000745 10724.48047 11801.64746
13540.0 0.0000739 10716.19434 11843.14160
13868.0 0.0000721 10707.55762 11887.80566
13947.0 0.0000717 10698.57910 11935.98926
14068.0 0.0000711 10689.26953 11988.08594
14227.0 0.0000703 10679.63867 12044.52930
13825.0 0.0000723 10669.69629 12105.81738
13757.0 0.0000727 10659.45313 12172.50781
13815.0 0.0000724 10648.92188 12245.23438
13860.0 0.0000722 10638.10938 12324.71680
13780.0 0.0000726 10627.02930 12411.77734
13794.0 0.0000725 10615.69141 12507.36035
13754.0 0.0000727 10604.10840 12612.55078
13755.0 0.0000727 10592.28906 12728.59766
13823.0 0.0000723 10580.24512 12856.95801
13998.0 0.0000714 10567.98828 12999.32422
14298.0 0.0000699 10555.53027 13157.68164
14202.0 0.0000704 10542.87988 13334.36328
14717.0 0.0000679 10530.04980 13532.13477
14627.0 0.0000684 10517.05176 13754.28711
14776.0 0.0000677 10503.89746 14004.76367
14997.0 0.0000667 10490.59570 14288.31055
15483.0 0.0000646 10477.15918 14610.69922
15566.0 0.0000642 10463.59961 14978.98340
16177.0 0.0000618 10449.92773 15401.87402
16763.0 0.0000597 10436.15234 15890.24902
17293.0 0.0000578 10422.28613 16457.93945
17987.0 0.0000556 10408.34082 17123.02344
19297.0 0.0000518 10394.32520 17910.23633
20212.0 0.0000495 10380.25195 18855.66211
22000.0 0.0000455 10366.12988 20015.83008
23726.0 0.0000421 10351.96973 21484.56055
26022.0 0.0000384 10337.78125 23421.27539
29380.0 0.0000340 10323.57813 26092.70898
33762.0 0.0000296 10309.36523 29923.46680
39691.0 0.0000252 10295.15527 35539.13281
47355.0 0.0000211 10280.95801 43771.25000
58096.0 0.0000172 10266.78320 55585.50781
73738.0 0.0000136 10252.63867 71902.25781
92254.0 0.0000108 10238.53516 93301.57813
115873.0 8.63e-6 10224.48047 119615.74219
142857.0 7.00e-6 10210.48535 149380.56250
171579.0 5.83e-6 10196.55762 179152.34375
197746.0 5.06e-6 10182.70410 203273.34375
213689.0 4.68e-6 10168.93555 215635.98438
216181.0 4.63e-6 10155.25977 213233.04688
202666.0 4.93e-6 10141.68359 197438.98438
178606.0 5.60e-6 10128.21484 172331.54688
143768.0 6.96e-6 10114.86230 143079.51563
112451.0 8.89e-6 10101.63281 114381.20313
86430.0 0.0000116 10088.53125 89248.44531
65564.0 0.0000153 10075.56836 68943.46875
50821.0 0.0000197 10062.74707 53516.20313
40016.0 0.0000250 10050.07715 42342.11719
32285.0 0.0000310 10037.56348 34520.66016
27451.0 0.0000364 10025.21094 29141.63086
23937.0 0.0000418 10013.02637 25434.53906
21200.0 0.0000472 10001.01465 22822.37109
19128.0 0.0000523 9989.18262 20911.70898
17343.0 0.0000577 9977.53320 19452.71484
16317.0 0.0000613 9966.07324 18293.90234
15698.0 0.0000637 9954.80566 17344.83008
14859.0 0.0000673 9943.73633 16550.43359
14042.0 0.0000712 9932.86816 15875.41309
13831.0 0.0000723 9922.20605 15295.59570
13381.0 0.0000747 9911.75293 14793.35742
13229.0 0.0000756 9901.51367 14355.26270
12498.0 0.0000800 9891.48828 13970.74609
12418.0 0.0000805 9881.68359 13631.36328
12060.0 0.0000829 9872.09961 13330.26758
11693.0 0.0000855 9862.74121 13061.86230
11474.0 0.0000872 9853.60840 12821.53809
11586.0 0.0000863 9844.70410 12605.46582
11543.0 0.0000866 9836.03027 12410.45605
11243.0 0.0000889 9827.58984 12233.81934
11185.0 0.0000894 9819.38184 12073.29297
11058.0 0.0000904 9811.40918 11926.94922
10985.0 0.0000910 9803.67188 11793.14453
10772.0 0.0000928 9796.17188 11670.46973
10781.0 0.0000928 9788.90918 11557.71289
10764.0 0.0000929 9781.88379 11453.82031
10719.0 0.0000933 9775.09473 11357.88281
10617.0 0.0000942 9768.54492 11269.10156
10541.0 0.0000949 9762.23242 11186.78418
10389.0 0.0000963 9756.15625 11110.31836
10430.0 0.0000959 9750.31738 11039.16406
10492.0 0.0000953 9744.71289 10972.84473
10493.0 0.0000953 9739.34375 10910.94043
10274.0 0.0000973 9734.20801 10853.07715
10229.0 0.0000978 9729.30273 10798.91602
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2606.0 0.000384 1526.53162 2418.21899
2544.0 0.000393 1526.48560 2401.68018
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2235.0 0.000447 1527.63892 2219.29248
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2172.0 0.000460 1527.75879 2226.14331
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2252.0 0.000444 1528.23535 2216.59375
2162.0 0.000463 1528.24707 2210.87012
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2214.0 0.000452 1528.25330 2203.25000
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2139.0 0.000468 1528.23462 2196.19702
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2154.0 0.000464 1528.00732 2185.91187
2189.0 0.000457 1527.94153 2186.49976
2241.0 0.000446 1527.86719 2188.06274
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2081.0 0.000481 1527.69128 2194.48901
2166.0 0.000462 1527.58936 2199.53125
2207.0 0.000453 1527.47766 2205.89648
2146.0 0.000466 1527.35596 2213.64600
2136.0 0.000468 1527.22412 2222.94897
2157.0 0.000464 1527.08191 2233.58179
2190.0 0.000457 1526.92883 2245.67090
2225.0 0.000449 1526.76514 2259.19263
2247.0 0.000445 1526.59009 2274.62402
2217.0 0.000451 1526.40381 2290.84351
2298.0 0.000435 1526.20581 2308.26270
2293.0 0.000436 1525.99609 2326.74390
2256.0 0.000443 1525.77429 2346.27539
2371.0 0.000422 1525.54041 2366.69897
2324.0 0.000430 1525.29395 2387.21997
2370.0 0.000422 1525.03479 2407.93506
2357.0 0.000424 1524.76318 2428.55981
2406.0 0.000416 1524.47827 2448.79248
2424.0 0.000413 1524.18042 2468.32593
2395.0 0.000418 1523.86890 2486.85522
2433.0 0.000411 1523.54431 2504.09521
2427.0 0.000412 1523.20593 2519.78784
2466.0 0.000406 1522.85352 2533.71484
2468.0 0.000405 1522.48718 2545.71021
2488.0 0.000402 1522.10693 2555.65332
2603.0 0.000384 1521.71240 2563.48706
2474.0 0.000404 1521.30347 2569.19409
2449.0 0.000408 1520.88000 2572.79736
2412.0 0.000415 1520.44226 2574.60278
2402.0 0.000416 1519.98950 2574.15991
2399.0 0.000417 1519.52222 2571.95386
2473.0 0.000404 1519.03979 2567.73145
2548.0 0.000392 1518.54260 2561.70117
2359.0 0.000424 1518.03027 2553.91797
2478.0 0.000404 1517.50293 2544.42163
2518.0 0.000397 1516.96045 2533.30566
2392.0 0.000418 1516.40295 2520.52856
2449.0 0.000408 1515.83020 2506.20972
2424.0 0.000413 1515.24207 2490.44385
2382.0 0.000420 1514.63892 2473.35327
2475.0 0.000404 1514.02014 2455.08374
2283.0 0.000438 1513.38647 2435.80249
2384.0 0.000419 1512.73718 2415.70068
2271.0 0.000440 1512.07300 2394.97339
2287.0 0.000437 1511.39319 2373.81567
2241.0 0.000446 1510.69873 2352.60254
2325.0 0.000430 1509.98877 2331.14990
2284.0 0.000438 1509.26367 2309.79956
2138.0 0.000468 1508.52380 2288.69312
2118.0 0.000472 1507.76868 2267.94946
2181.0 0.000459 1506.99915 2247.66846
2166.0 0.000462 1506.21436 2227.95239
2166.0 0.000462 1505.41528 2208.81665
2199.0 0.000455 1504.60156 2190.33179
2137.0 0.000468 1503.77319 2172.53174
2119.0 0.000472 1502.93079 2155.43799
2115.0 0.000473 1502.07397 2139.06543
2101.0 0.000476 1501.20337 2123.41650
2083.0 0.000480 1500.31860 2108.49390
2026.0 0.000494 1499.42065 2094.73730
2045.0 0.000489 1498.50867 2081.30737
2096.0 0.000477 1497.58398 2068.53809
2107.0 0.000475 1496.64600 2056.47485
2045.0 0.000489 1495.69482 2044.03967
1966.0 0.000509 1494.73145 2033.39014
2083.0 0.000480 1493.75513 2023.44849
2008.0 0.000498 1492.76697 2014.22021
2077.0 0.000481 1491.76672 2005.71399
2122.0 0.000471 1490.75488 1997.93738
2032.0 0.000492 1489.73145 1990.89294
2075.0 0.000482 1488.69714 1984.58899
2127.0 0.000470 1487.65222 1979.02063
2072.0 0.000483 1486.59619 1974.18323
2027.0 0.000493 1485.53040 1970.06958
2147.0 0.000466 1484.45422 1967.34790
2047.0 0.000489 1483.36902 1964.86255
1973.0 0.000507 1482.27405 1962.88989
2025.0 0.000494 1481.17053 1958.99841
2025.0 0.000494 1480.05859 1958.27271
2078.0 0.000481 1478.93799 1958.15283
2024.0 0.000494 1477.81018 1958.61377
2035.0 0.000491 1476.67432 1959.55603
2022.0 0.000495 1475.53198 1961.09094
2012.0 0.000497 1474.38257 1963.10974
1995.0 0.000501 1473.22742 1965.41614
2106.0 0.000475 1472.06592 1968.27026
2038.0 0.000491 1470.89954 1971.46533
2059.0 0.000486 1469.72815 1974.94202
2092.0 0.000478 1468.55200 1979.49524
2069.0 0.000483 1467.37195 1983.36108
2042.0 0.000490 1466.18787 1987.39221
2049.0 0.000488 1465.00134 1991.45398
2104.0 0.000475 1463.81140 1995.00610
2057.0 0.000486 1462.61987 1999.03992
2103.0 0.000476 1461.42615 2003.08984
1976.0 0.000506 1460.23169 2007.11609
2121.0 0.000471 1459.03625 2011.22620
2077.0 0.000481 1457.84033 2015.43945
2004.0 0.000499 1456.64502 2019.92310
2030.0 0.000493 1455.45020 2024.56384
2109.0 0.000474 1454.25684 2029.54590
2098.0 0.000477 1453.06494 2034.96069
2127.0 0.000470 1451.87585 2040.90149
2112.0 0.000473 1450.68958 2048.80103
2090.0 0.000478 1449.50623 2056.06812
2136.0 0.000468 1448.32739 2064.12085
2078.0 0.000481 1447.15234 2072.79150
2149.0 0.000465 1445.98291 2082.64844
2179.0 0.000459 1444.81848 2093.53760
2268.0 0.000441 1443.66052 2105.52686
2135.0 0.000468 1442.50903 2118.71558
2262.0 0.000442 1441.36499 2133.14087
2193.0 0.000456 1440.22876 2148.90503
2187.0 0.000457 1439.10034 2166.07593
2264.0 0.000442 1437.98132 2184.56079
2339.0 0.000428 1436.87122 2203.76807
2286.0 0.000437 1435.77173 2225.54028
2299.0 0.000435 1434.68213 2248.15845
2347.0 0.000426 1433.60413 2273.16846
2406.0 0.000416 1432.53735 2300.24658
2363.0 0.000423 1431.48303 2328.44360
2444.0 0.000409 1430.44165 2358.14844
2417.0 0.000414 1429.41321 2389.26660
2410.0 0.000415 1428.39905 2421.67749
2502.0 0.000400 1427.39880 2455.21631
2546.0 0.000393 1426.41394 2489.70044
2645.0 0.000378 1425.44421 2524.88403
2640.0 0.000379 1424.49097 2560.51611
2547.0 0.000393 1423.55408 2596.30981
2583.0 0.000387 1422.63416 2631.95605
2717.0 0.000368 1421.73206 2667.13403
2686.0 0.000372 1420.84778 2702.36841
2730.0 0.000366 1419.98254 2735.65894
2811.0 0.000356 1419.13611 2767.55933
2931.0 0.0003412 1418.30981 2797.81812
2936.0 0.0003406 1417.50317 2826.23755
2797.0 0.000358 1416.71765 2852.66772
2864.0 0.0003492 1415.95325 2877.02490
2911.0 0.0003435 1415.20996 2899.27783
3036.0 0.0003294 1414.48901 2919.43994
3048.0 0.0003281 1413.79065 2937.56567
3037.0 0.0003293 1413.11523 2953.73364
3174.0 0.0003151 1412.46313 2968.02905
2967.0 0.0003370 1411.83496 2980.53589
2965.0 0.0003373 1411.23083 2991.32788
2976.0 0.0003360 1410.65161 3000.46875
2950.0 0.0003390 1410.09753 3007.99707
2992.0 0.0003342 1409.56860 3014.37671
3000.0 0.0003333 1409.06567 3018.80615
2913.0 0.0003433 1408.58875 3021.75195
3033.0 0.0003297 1408.13843 3023.34448
2999.0 0.0003334 1407.71484 3023.58130
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3043.0 0.0003286 1406.94983 3020.78955
3003.0 0.0003330 1406.60864 3018.18970
3070.0 0.0003257 1406.29578 3015.13867
2949.0 0.0003391 1406.01086 3011.93457
2947.0 0.0003393 1405.75488 3008.89404
2977.0 0.0003359 1405.52734 3006.33447
3056.0 0.0003272 1405.32910 3004.56812
2900.0 0.0003448 1405.15991 3003.88623
2976.0 0.0003360 1405.02026 3004.55420
2936.0 0.0003406 1404.90991 3006.80493
3016.0 0.0003316 1404.82947 3011.33911
2892.0 0.0003458 1404.77881 3017.32397
2931.0 0.0003412 1404.75818 3025.38110
3008.0 0.0003324 1404.76758 3035.63232
2954.0 0.0003385 1404.80701 3048.08398
2942.0 0.0003399 1404.87683 3062.78882
2953.0 0.0003386 1404.97681 3079.74048
3018.0 0.0003313 1405.10706 3098.89722
3108.0 0.0003218 1405.26746 3120.18408
2998.0 0.0003336 1405.45837 3143.48633
3125.0 0.0003200 1405.67920 3168.64990
3065.0 0.0003263 1405.93030 3195.48804
3146.0 0.0003179 1406.21155 3223.77515
3122.0 0.0003203 1406.52271 3253.54395
3132.0 0.0003193 1406.86377 3283.95288
3205.0 0.0003120 1407.23450 3315.00635
3179.0 0.0003146 1407.63489 3346.67773
3200.0 0.0003125 1408.06458 3378.20972
3332.0 0.0003001 1408.52356 3409.62329
3333.0 0.0003000 1409.01123 3441.24194
3317.0 0.0003015 1409.52795 3471.89673
3386.0 0.0002953 1410.07275 3501.99487
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3348.0 0.0002987 1411.24695 3560.30908
3428.0 0.0002917 1411.87549 3588.47876
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3507.0 0.0002851 1413.92249 3667.38940
3498.0 0.0002859 1414.65723 3692.75586
3600.0 0.0002778 1415.41760 3717.43555
3530.0 0.0002833 1416.20276 3741.04590
3563.0 0.0002807 1417.01294 3763.60913
3719.0 0.0002689 1417.84656 3784.99194
3632.0 0.0002753 1418.70398 3805.04126
3728.0 0.0002682 1419.58459 3823.59839
3654.0 0.0002737 1420.48730 3840.76196
3722.0 0.0002687 1421.41199 3855.85669
3807.0 0.0002627 1422.35767 3868.98853
3729.0 0.0002682 1423.32422 3880.24463
3719.0 0.0002689 1424.31030 3889.04883
3730.0 0.0002681 1425.31543 3894.12915
3834.0 0.0002608 1426.33960 3898.21826
3803.0 0.0002630 1427.38098 3899.86157
3724.0 0.0002685 1428.43994 3899.04297
3878.0 0.0002579 1429.51477 3895.78638
3805.0 0.0002628 1430.60535 3890.13916
3779.0 0.0002646 1431.71033 3882.18823
3770.0 0.0002653 1432.82947 3872.04053
3772.0 0.0002651 1433.96143 3859.82935
3667.0 0.0002727 1435.10535 3845.70703
3804.0 0.0002629 1436.26111 3829.84399
3717.0 0.0002690 1437.42664 3812.57300
3793.0 0.0002636 1438.60242 3793.76416
3770.0 0.0002653 1439.78601 3773.98779
3715.0 0.0002692 1440.97778 3753.09424
3693.0 0.0002708 1442.17590 3731.26563
3622.0 0.0002761 1443.38000 3708.79541
3570.0 0.0002801 1444.58850 3685.85767
3568.0 0.0002803 1445.80054 3662.63184
3674.0 0.0002722 1447.01575 3639.27759
3573.0 0.0002799 1448.23206 3615.95337
3481.0 0.0002873 1449.44971 3592.80737
3644.0 0.0002744 1450.66626 3570.02588
3541.0 0.0002824 1451.88184 3547.61646
3512.0 0.0002847 1453.09412 3525.72705
3437.0 0.0002910 1454.30310 3504.42944
3468.0 0.0002884 1455.50757 3483.77246
3413.0 0.0002930 1456.70581 3463.84766
3506.0 0.0002852 1457.89746 3444.50171
3407.0 0.0002935 1459.08057 3425.94287
3369.0 0.0002968 1460.25488 3408.26758
3468.0 0.0002884 1461.41846 3390.43726
3308.0 0.0003023 1462.57080 3373.29370
3378.0 0.0002960 1463.71008 3356.54956
3280.0 0.0003049 1464.83582 3340.14575
3303.0 0.0003028 1465.94702 3324.05078
3234.0 0.0003092 1467.04163 3308.18262
3269.0 0.0003059 1468.11951 3292.52783
3273.0 0.0003055 1469.17871 3277.08569
3322.0 0.0003010 1470.21863 3261.77515
3214.0 0.0003111 1471.23755 3246.59033
3167.0 0.0003158 1472.23511 3231.48926
3228.0 0.0003098 1473.20947 3216.41357
3154.0 0.0003171 1474.15955 3201.27173
3092.0 0.0003234 1475.08484 3185.96045
3266.0 0.0003062 1475.98364 3169.95874
3250.0 0.0003077 1476.85522 3154.13184
3168.0 0.0003157 1477.69812 3137.46411
3369.0 0.0002968 1478.51160 3120.00854
3290.0 0.0003040 1479.29419 3101.59497
3321.0 0.0003011 1480.04492 3082.07251
3305.0 0.0003026 1480.76318 3061.32056
3381.0 0.0002958 1481.44727 3040.09717
3344.0 0.0002990 1482.09680 3016.62280
3369.0 0.0002968 1482.71008 2991.76294
3288.0 0.0003041 1483.28687 2965.55664
3301.0 0.0003029 1483.82532 2938.09131
3349.0 0.0002986 1484.32532 2909.49048
3185.0 0.0003140 1484.78540 2879.90381
3142.0 0.0003183 1485.20471 2849.18066
3106.0 0.0003220 1485.58264 2818.09668
3102.0 0.0003224 1485.91797 2786.50757
2932.0 0.0003411 1486.21021 2754.55518
2952.0 0.0003388 1486.45801 2722.36304
2810.0 0.000356 1486.66125 2690.03882
2888.0 0.0003463 1486.81848 2657.66504
2861.0 0.0003495 1486.92969 2625.41260
2692.0 0.000371 1486.99341 2593.27515
2716.0 0.000368 1487.00964 2561.57349
2660.0 0.000376 1486.97729 2529.63330
2683.0 0.000373 1486.89600 2497.94653
2572.0 0.000389 1486.76489 2466.58252
2536.0 0.000394 1486.58386 2435.62256
2489.0 0.000402 1486.35193 2405.15234
2449.0 0.000408 1486.06909 2374.85352
2498.0 0.000400 1485.73462 2345.65723
2527.0 0.000396 1485.34790 2317.24146
2492.0 0.000401 1484.90930 2289.64575
2379.0 0.000420 1484.41772 2263.07251
2367.0 0.000422 1483.87354 2237.54395
2360.0 0.000424 1483.27600 2213.12280
2284.0 0.000438 1482.62537 2190.75562
2207.0 0.000453 1481.92102 2168.70654
2161.0 0.000463 1481.16345 2146.59839
2148.0 0.000466 1480.35217 2127.10889
2163.0 0.000462 1479.48730 2108.80859
2082.0 0.000480 1478.56885 2091.76367
2110.0 0.000474 1477.59668 2075.96436
2021.0 0.000495 1476.57178 2061.40381
2040.0 0.000490 1475.49316 2048.06006
2084.0 0.000480 1474.36218 2035.91382
2054.0 0.000487 1473.17810 2024.94250
2040.0 0.000490 1471.94226 2015.09656
2007.0 0.000498 1470.65466 2006.40808
2011.0 0.000497 1469.31519 1998.82275
2019.0 0.000495 1467.92517 1991.96912
1987.0 0.000503 1466.48438 1986.51538
1993.0 0.000502 1464.99438 1982.52820
2045.0 0.000489 1463.45483 1978.55200
1961.0 0.000510 1461.86731 1976.09448
2017.0 0.000496 1460.23230 1974.57666
1989.0 0.000503 1458.54993 1973.97119
1964.0 0.000509 1456.82227 1974.25012
1951.0 0.000513 1455.04895 1975.38525
1947.0 0.000514 1453.23242 1977.35059
1961.0 0.000510 1451.37219 1980.38245
1952.0 0.000512 1449.47070 1983.93457
1919.0 0.000521 1447.52795 1988.23853
1991.0 0.000502 1445.54639 1993.27332
1949.0 0.000513 1443.52661 1999.01123
2038.0 0.000491 1441.46912 2005.39563
1929.0 0.000518 1439.37695 2012.46191
1993.0 0.000502 1437.24976 2020.14172
1969.0 0.000508 1435.09070 2028.40015
1951.0 0.000513 1432.89966 2037.20056
1974.0 0.000507 1430.67993 2046.50745
1971.0 0.000507 1428.43127 2056.28149
1973.0 0.000507 1426.15710 2066.48755
1973.0 0.000507 1423.85864 2077.09375
2096.0 0.000477 1421.53625 2088.13354
1961.0 0.000510 1419.19397 2099.44995
1999.0 0.000500 1416.83154 2111.21631
2062.0 0.000485 1414.45288 2122.61011
2086.0 0.000479 1412.05798 2134.82642
2070.0 0.000483 1409.65076 2147.31201
2066.0 0.000484 1407.23218 2160.02319
2117.0 0.000472 1404.80371 2173.29785
2073.0 0.000482 1402.36890 2186.38477
2090.0 0.000478 1399.92847 2199.59668
2089.0 0.000479 1397.48608 2212.88501
2028.0 0.000493 1395.04236 2226.19067
2126.0 0.000470 1392.60132 2239.45654
2124.0 0.000471 1390.16345 2252.62109
2127.0 0.000470 1387.73291 2265.62744
2154.0 0.000464 1385.31104 2278.41870
2095.0 0.000477 1382.89917 2290.98047
2141.0 0.000467 1380.50171 2303.20166
2131.0 0.000469 1378.11938 2314.90210
2159.0 0.000463 1375.75598 2326.39868
2207.0 0.000453 1373.41260 2337.47754
2178.0 0.000459 1371.09314 2348.10327
2170.0 0.000461 1368.79858 2358.23340
2271.0 0.000440 1366.53296 2367.84766
2191.0 0.000456 1364.29810 2376.82544
2194.0 0.000456 1362.09534 2385.14307
2290.0 0.000437 1359.92896 2392.73975
2297.0 0.000435 1357.79980 2399.55713
2245.0 0.000445 1355.71216 2406.39136
2355.0 0.000425 1353.66663 2411.60181
2283.0 0.000438 1351.66724 2415.83350
2266.0 0.000441 1349.71594 2419.15674
2255.0 0.000443 1347.81421 2421.56665
2322.0 0.000431 1345.96594 2423.07495
2326.0 0.000430 1344.17224 2423.69434
2314.0 0.000432 1342.43677 2423.34668
2383.0 0.000420 1340.76038 2422.23657
2367.0 0.000422 1339.14685 2420.27759
2333.0 0.000429 1337.59717 2417.47144
2274.0 0.000440 1336.11487 2413.81177
2367.0 0.000422 1334.70105 2409.29468
2295.0 0.000436 1333.35803 2403.90771
2302.0 0.000434 1332.08850 2397.89795
2421.0 0.000413 1330.89368 2390.96533
2343.0 0.000427 1329.77637 2383.43677
2339.0 0.000428 1328.73767 2374.74121
2363.0 0.000423 1327.78040 2365.27075
2385.0 0.000419 1326.90527 2355.15015
2299.0 0.000435 1326.11499 2344.37695
2371.0 0.000422 1325.41064 2333.26904
2268.0 0.000441 1324.79382 2322.18750
2289.0 0.000437 1324.26624 2310.56763
2289.0 0.000437 1323.82898 2298.86401
2231.0 0.000448 1323.48376 2287.19531
2212.0 0.000452 1323.23132 2275.79590
2269.0 0.000441 1323.07336 2264.46265
2205.0 0.000454 1323.01062 2253.40845
2283.0 0.000438 1323.04382 2242.67969
2319.0 0.000431 1323.17407 2232.43555
2384.0 0.000419 1323.40198 2222.54712
2216.0 0.000451 1323.72791 2212.96167
2221.0 0.000450 1324.15308 2203.76611
2216.0 0.000451 1324.67688 2194.94824
2293.0 0.000436 1325.30042 2186.48804
2260.0 0.000442 1326.02307 2178.35425
2359.0 0.000424 1326.84521 2170.51221
2320.0 0.000431 1327.76685 2162.92041
2325.0 0.000430 1328.78735 2155.57617
2277.0 0.000439 1329.90662 2148.45850
2330.0 0.000429 1331.12366 2141.09546
2291.0 0.000436 1332.43860 2134.10181
2323.0 0.000430 1333.84949 2127.25098
2242.0 0.000446 1335.35645 2120.56714
2240.0 0.000446 1336.95703 2113.76855
2232.0 0.000448 1338.65088 2107.88794
2185.0 0.000458 1340.43713 2101.28979
2294.0 0.000436 1342.31274 2093.01880
2267.0 0.000441 1344.27734 2087.53516
2172.0 0.000460 1346.32764 2081.57495
2238.0 0.000447 1348.46326 2075.93091
2286.0 0.000437 1350.68018 2070.64673
2110.0 0.000474 1352.97668 2065.55933
2202.0 0.000454 1355.35156 2061.34912
2269.0 0.000441 1357.79993 2057.38867
2182.0 0.000458 1360.32104 2053.78345
2199.0 0.000455 1362.91003 2050.86963
2171.0 0.000461 1365.56543 2048.42261
2198.0 0.000455 1368.28223 2046.49353
2214.0 0.000452 1371.05859 2045.09546
2170.0 0.000461 1373.88916 2044.78357
2170.0 0.000461 1376.77112 2044.46289
2161.0 0.000463 1379.70142 2044.19861
2205.0 0.000454 1382.67395 2044.99536
2112.0 0.000473 1385.68689 2045.12793
2081.0 0.000481 1388.73303 2047.48242
2128.0 0.000470 1391.81079 2049.98438
2105.0 0.000475 1394.91296 2052.93091
2169.0 0.000461 1398.03687 2056.51636
2189.0 0.000457 1401.17566 2060.60254
2192.0 0.000456 1404.32520 2065.32739
2129.0 0.000470 1407.48157 2070.30127
2107.0 0.000475 1410.63721 2075.87207
2111.0 0.000474 1413.78894 2081.53442
2188.0 0.000457 1416.92896 2087.92212
2222.0 0.000450 1420.05432 2094.05957
2222.0 0.000450 1423.15662 2100.35645
2233.0 0.000448 1426.23169 2107.64087
2212.0 0.000452 1429.27441 2114.13135
2141.0 0.000467 1432.27710 2120.03638
2205.0 0.000454 1435.23572 2126.55005
2095.0 0.000477 1438.14221 2133.66431
2147.0 0.000466 1440.99280 2140.05054
2112.0 0.000473 1443.77905 2146.25244
2136.0 0.000468 1446.49719 2152.23755
2180.0 0.000459 1449.13892 2157.94019
2185.0 0.000458 1451.69958 2163.27905
2192.0 0.000456 1454.17358 2168.22095
2139.0 0.000468 1456.55334 2172.65869
2099.0 0.000476 1458.83447 2176.55054
2126.0 0.000470 1461.00952 2179.72412
2110.0 0.000474 1463.07385 2182.43115
2191.0 0.000456 1465.02051 2184.17627
2036.0 0.000491 1466.84509 2185.16968
2133.0 0.000469 1468.54065 2183.18652
2098.0 0.000477 1470.10217 2182.82788
2010.0 0.000498 1471.52527 2181.65527
2060.0 0.000485 1472.80322 2179.82715
2004.0 0.000499 1473.93237 2177.72705
2100.0 0.000476 1474.90674 2174.76465
2112.0 0.000473 1475.72241 2171.32788
2091.0 0.000478 1476.37476 2167.47583
2111.0 0.000474 1476.85925 2163.26636
1979.0 0.000505 1477.17236 2158.74121
1992.0 0.000502 1477.31018 2153.94287
1969.0 0.000508 1477.26941 2149.06152
1989.0 0.000503 1477.04675 2143.79932
1985.0 0.000504 1476.63965 2138.33179
2010.0 0.000498 1476.04553 2132.67041
1989.0 0.000503 1475.26208 2126.38208
1955.0 0.000512 1474.28821 2120.38208
1917.0 0.000522 1473.12219 2114.22217
1940.0 0.000515 1471.76257 2107.97754
2017.0 0.000496 1470.20984 2101.55273
1959.0 0.000510 1468.46277 2095.02856
1940.0 0.000515 1466.52307 2088.42944
1993.0 0.000502 1464.39014 2081.78198
2012.0 0.000497 1462.06689 2074.63965
1959.0 0.000510 1459.55359 2067.96851
1906.0 0.000525 1456.85425 2061.39697
1994.0 0.000502 1453.97119 2054.75635
1970.0 0.000508 1450.90649 2048.42310
1997.0 0.000501 1447.66650 2041.84314
1964.0 0.000509 1444.25342 2033.94421
2013.0 0.000497 1440.67505 2027.32117
1992.0 0.000502 1436.93445 2020.65369
2078.0 0.000481 1433.04089 2014.33655
2003.0 0.000499 1428.99988 2007.29602
1933.0 0.000517 1424.81775 2000.40137
1984.0 0.000504 1420.50586 1993.40979
2013.0 0.000497 1416.06958 1986.32239
2030.0 0.000493 1411.52222 1979.14539
1991.0 0.000502 1406.87036 1971.65271
1962.0 0.000510 1402.12842 1964.04248
2035.0 0.000491 1397.30396 1956.54529
1995.0 0.000501 1392.41321 1949.13220
2086.0 0.000479 1387.46680 1942.48376
1896.0 0.000527 1382.47620 1935.00317
1977.0 0.000506 1377.45911 1927.95447
1965.0 0.000509 1372.42639 1919.29626
1903.0 0.000525 1367.39661 1911.68188
2038.0 0.000491 1362.38184 1903.99365
1942.0 0.000515 1357.40186 1896.11438
1919.0 0.000521 1352.46960 1888.26953
1912.0 0.000523 1347.60571 1880.84985
1822.0 0.000549 1342.82593 1872.87085
1923.0 0.000520 1338.14600 1864.85388
1814.0 0.000551 1333.58789 1856.84290
1900.0 0.000526 1329.16663 1847.87939
1893.0 0.000528 1324.90381 1839.13074
1877.0 0.000533 1320.81543 1831.48389
1934.0 0.000517 1316.92285 1824.09863
1828.0 0.000547 1313.24390 1817.04858
1854.0 0.000539 1309.79565 1810.79126
1861.0 0.000537 1306.59961 1804.06335
1880.0 0.000532 1303.67151 1798.67871
1891.0 0.000529 1301.03149 1793.75427
1840.0 0.000543 1298.69495 1789.53442
1892.0 0.000529 1296.68066 1786.08765
1875.0 0.000533 1295.00330 1783.46997
1892.0 0.000529 1293.67908 1781.74023
1855.0 0.000539 1292.72205 1780.95190
1798.0 0.000556 1292.14478 1781.40857
1840.0 0.000543 1291.95959 1782.23059
1883.0 0.000531 1292.17651 1784.02332
1874.0 0.000534 1292.80396 1787.51746
1860.0 0.000538 1293.84875 1792.19861
1852.0 0.000540 1295.31494 1798.10938
1904.0 0.000525 1297.20544 1804.10706
1849.0 0.000541 1299.51868 1812.40613
1798.0 0.000556 1302.25159 1822.20398
1849.0 0.000541 1305.39917 1833.33875
1849.0 0.000541 1308.94922 1845.82324
1970.0 0.000508 1312.89063 1859.64661
1871.0 0.000534 1317.20288 1874.79858
1908.0 0.000524 1321.86719 1891.26245
1927.0 0.000519 1326.85352 1909.00342
1921.0 0.000521 1332.13123 1927.97766
1925.0 0.000519 1337.66565 1948.13086
1996.0 0.000501 1343.40869 1969.26514
1994.0 0.000502 1349.31555 1991.55676
1991.0 0.000502 1355.32495 2014.77747
2109.0 0.000474 1361.37781 2038.81653
2033.0 0.000492 1367.39771 2063.54419
1960.0 0.000510 1373.30945 2088.28760
2071.0 0.000483 1379.01941 2113.93140
2040.0 0.000490 1384.43164 2139.75342
2080.0 0.000481 1389.43945 2165.17651
2108.0 0.000474 1393.91943 2190.70020
2071.0 0.000483 1397.74451 2215.69556
2124.0 0.000471 1400.76843 2239.87036
2213.0 0.000452 1402.83801 2262.92529
2243.0 0.000446 1403.78186 2284.53589
2336.0 0.000428 1403.41663 2304.36816
2188.0 0.000457 1401.54297 2322.07495
2274.0 0.000440 1397.94617 2337.30493
2282.0 0.000438 1392.38989 2349.69629
2199.0 0.000455 1384.62769 2358.89819
2297.0 0.000435 1374.38391 2364.54590
2322.0 0.000431 1361.37549 2366.28906
2401.0 0.000416 1345.28064 2363.75317
2310.0 0.000433 1325.77734 2356.58765
2293.0 0.000436 1302.50281 2344.41406
2382.0 0.000420 1275.06274 2326.74194
2304.0 0.000434 1243.06873 2303.37671
2278.0 0.000439 1206.05945 2273.78540
2248.0 0.000445 1163.59778 2237.54077
2269.0 0.000441 1115.15430 2194.14209
2331.0 0.000429 1060.23853 2143.12573
2253.0 0.000444 998.24493 2083.91357
2271.0 . . .
_pd_meas_number_of_points        5300
_pd_proc_number_of_points        5300

_reflns_number_total             538
_reflns_limit_h_min              0
_reflns_limit_h_max              5
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              -4
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.542
_reflns_d_resolution_low         9.360

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#

_vrf_PLAT731_global              
;
The s.u.s were calculated within the GSAS package 
- the slight difference arises due to the absence of the correlation matrix 
in the IUCr calculation.
;

_vrf_PLAT732_global              
;
The s.u.s were calculated calculated within the GSAS package 
- the slight difference arises due to the absence of the correlation matrix 
in the IUCr calculation.
;
_exptl_crystal_preparation       Luminescent
