# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Friscic, Tomislav'
_publ_contact_author_email       tf253@cam.ac.uk

_publ_section_title              
;
Towards an environmentally-friendly laboratory: dimensionality
and reactivity in the mechanosynthesis of metal-organic compounds
;
loop_
_publ_author_name
V.Strukil
L.Fabian
D.Reid
M.J.Duer
G.Jackson
M.Eckert-Maksic
;
T.Friscic
;

# Attachment 'deposit.cif'

data_X1_publ
_database_code_depnum_ccdc_archive 'CCDC 792744'
#TrackingRef 'deposit.cif'

_pd_block_id                     
2009-10-09T17:25|X1|L_Fabian|Philips_Xpert_Pro

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2009-10-09T17:25
_audit_author_name               'L Fabian'
_audit_update_record             
; 2009-10-09T17:25 Initial CIF as created by GSAS2CIF
;

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

_refine_special_details          
;
Common isotropic displacement parameters were used for all heavy atoms
of the cyanoguanidine ligand. The Uiso values of H atoms were constrained
to be 1.2 times the Uiso values of the heavy atoms they are bound to.
Bond length and bond angle restraints were applied for cyanoguanidine,
based on values taken from the CSD entry PEYGAC. A planar group restraints
was applied for the N=C(NH2)2 fragment.
;

_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      sigma
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    1

_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               0
_pd_prep_pressure                100
_pd_prep_temperature             298

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     59
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_number_restraints     25
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     'fine powder'

_chemical_name_systematic        
; ?
;
_chemical_name_common            complex11
_chemical_formula_moiety         'C2 H4 Cd Cl2 N4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  '-P 2yn'

_exptl_crystal_F_000             504
_exptl_crystal_density_diffrn    2.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    DASH

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

# 8. Phase information from GSAS

_pd_phase_name                   complex11
_cell_length_a                   6.86493(22)
_cell_length_b                   8.96114(33)
_cell_length_c                   10.8252(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 100.0015(24)
_cell_angle_gamma                90.0
_cell_volume                     655.82(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-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
Cd Cd1 0.7466(4) 0.09534(22) 0.47639(24) 1.0 Uiso 0.0483(11) 4
Cl Cl2 1.0384(10) 0.0565(7) 0.3473(6) 1.0 Uiso 0.0471(32) 4
Cl Cl3 0.5547(10) -0.1530(7) 0.4075(6) 1.0 Uiso 0.0405(31) 4
N N4 0.8603(20) 0.3277(10) 0.5792(11) 1.0 Uiso 0.0255(31) 4
C C5 0.9692(16) 0.3163(14) 0.6908(14) 1.0 Uiso 0.0255(31) 4
N N6 1.0572(26) 0.3043(19) 0.7917(14) 1.0 Uiso 0.0255(31) 4
C C7 0.7937(12) 0.4686(8) 0.5430(8) 1.0 Uiso 0.0255(31) 4
N N8 0.6954(21) 0.4862(13) 0.4282(10) 1.0 Uiso 0.0255(31) 4
N N9 0.8197(19) 0.5820(11) 0.6215(11) 1.0 Uiso 0.0255(31) 4
H H10 0.6768(32) 0.4114(16) 0.3778(10) 1.0 Uiso 0.031(4) 4
H H11 0.6511(32) 0.5729(16) 0.4032(12) 1.0 Uiso 0.031(4) 4
H H12 0.7760(35) 0.6689(14) 0.5971(15) 1.0 Uiso 0.031(4) 4
H H13 0.8813(33) 0.5692(17) 0.6971(14) 1.0 Uiso 0.031(4) 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C2 H4 Cd Cl2 N4'
_chemical_formula_weight         267.40
_cell_formula_units_Z            4

# 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
Cd1 Cl2 2.657(8) . 1_555 N
Cd1 Cl2 2.588(6) . -1_756 N
Cd1 Cl3 2.628(6) . 1_555 N
Cd1 Cl3 2.651(9) . -1_656 N
Cd1 N4 2.425(11) . 1_555 N
Cd1 N6 2.365(13) . -2_454 N
N4 C5 1.310(4) . 1_555 N
N4 C7 1.376(4) . 1_555 N
C5 N6 1.157(4) . 1_555 N
C7 N8 1.317(4) . 1_555 N
C7 N9 1.317(4) . 1_555 N
N8 H10 0.8600(20) . 1_555 N
N8 H11 0.8601(20) . 1_555 N
N9 H12 0.8600(20) . 1_555 N
N9 H13 0.8602(20) . 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
Cl2 Cd1 Cl2 86.19(24) 1_555 . -1_756 N
Cl2 Cd1 Cl3 97.27(22) 1_555 . 1_555 N
Cl2 Cd1 Cl3 175.19(26) 1_555 . -1_656 N
Cl2 Cd1 N4 98.1(4) 1_555 . 1_555 N
Cl2 Cd1 N6 87.7(6) 1_555 . -2_565 N
Cl2 Cd1 Cl3 87.56(20) -1_756 . 1_555 N
Cl2 Cd1 Cl3 98.34(22) -1_756 . -1_656 N
Cl2 Cd1 N4 90.93(27) -1_756 . 1_555 N
Cl2 Cd1 N6 169.4(5) -1_756 . -2_565 N
Cl3 Cd1 Cl3 84.60(21) 1_555 . -1_656 N
Cl3 Cd1 N4 164.4(4) 1_555 . 1_555 N
Cl3 Cd1 N6 84.7(4) 1_555 . -2_565 N
Cl3 Cd1 N4 80.2(4) -1_656 . 1_555 N
Cl3 Cd1 N6 88.1(5) -1_656 . -2_565 N
N4 Cd1 N6 98.5(4) 1_555 . -2_565 N
Cd1 Cl2 Cd1 93.81(24) 1_555 . -1_756 N
Cd1 Cl3 Cd1 95.40(21) 1_555 . -1_656 N
Cd1 N4 C5 116.3(5) 1_555 . 1_555 N
Cd1 N4 C7 126.4(6) 1_555 . 1_555 N
C5 N4 C7 116.23(15) 1_555 . 1_555 N
N4 C5 N6 176.62(18) 1_555 . 1_555 N
Cd1 N6 C5 151.9(16) -2_666 . 1_555 N
N4 C7 N8 117.96(14) 1_555 . 1_555 N
N4 C7 N9 121.55(15) 1_555 . 1_555 N
N8 C7 N9 120.44(12) 1_555 . 1_555 N
C7 N8 H10 120.0(4) 1_555 . 1_555 N
C7 N8 H11 120.0(5) 1_555 . 1_555 N
H10 N8 H11 119.9(6) 1_555 . 1_555 N
C7 N9 H12 119.9(5) 1_555 . 1_555 N
C7 N9 H13 120.01(11) 1_555 . 1_555 N
H12 N9 H13 120.1(5) 1_555 . 1_555 N

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

_exptl_special_details           
; ?
;

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

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

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_measurement_device_type  'Philips XPert Pro'
_diffrn_detector                 RTMS
_diffrn_detector_type            XCelerator # make or model of detector

_pd_meas_scan_method             step

_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     none

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

_diffrn_radiation_monochromator  'Ni filter'

# 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              reflection
_pd_spec_shape                   flat_sheet

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
Cd 4.0 0.000 0.000 19.2214 0.59460 17.6444 6.90890 4.46100 24.7008 1.60290
87.4825 5.06940 International_Tables_Vol_C
Cl 8.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 16.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 8.0 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
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.532

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0329
_pd_proc_ls_prof_wR_factor       0.0435
_pd_proc_ls_prof_wR_expected     0.0342
_refine_ls_R_Fsqd_factor         0.05334

_pd_proc_ls_background_function  
; GSAS Background function number 1 with 8 terms.
Shifted Chebyshev function of 1st kind
1: 745.461 2: -758.967 3: 343.824 4: -116.147
5: 29.0831 6: 0.254761 7: -13.5282 8: 21.5003
;

_exptl_absorpt_process_details   
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.39824E-01 0.15800
;

_exptl_absorpt_correction_T_min  0.31983
_exptl_absorpt_correction_T_max  0.86719
# 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 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
#1(GU) = 350.715 #2(GV) = 0.000 #3(GW) = 0.000
#4(GP) = 0.000 #5(LX) = 7.160 #6(LY) = 0.000
#7(S/L) = 0.0128 #8(H/L) = 0.0289
#9(trns) = 0.00 #10(shft)= -9.6236
#11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00
#14(L11) = 0.000 #15(L22) = 0.000 #16(L33) = 0.000
#17(L12) = 0.000 #18(L13) = 0.000 #19(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0020 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_peak_cutoff          0.00200
_pd_proc_info_datetime           2009-10-09T17:25:30
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        4.002
_pd_meas_2theta_range_max        59.962
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        4.002
_pd_proc_2theta_range_max        59.962
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
5806.0 0.0 1954.65369 .
6037.0 0.0 1957.11072 .
5944.0 0.0 1959.53369 .
5914.0 0.0 1961.92273 .
5960.0 0.0 1964.27832 .
5852.0 0.0 1966.59961 .
5806.0 0.0 1968.88757 .
5868.0 0.0 1971.14221 .
5852.0 0.0 1973.36340 .
5806.0 0.0 1975.55237 .
5730.0 0.0 1977.70752 .
5761.0 0.0 1979.83057 .
5625.0 0.0 1981.92102 .
5550.0 0.0 1983.97888 .
5565.0 0.0 1986.00488 .
5491.0 0.0 1987.99866 .
5388.0 0.0 1989.96033 .
5461.0 0.0 1991.89099 .
5402.0 0.0 1993.78979 .
5300.0 0.0 1995.65698 .
5227.0 0.0 1997.49280 .
5198.0 0.0 1999.29822 .
5069.0 0.0 2001.07263 .
5098.0 0.0 2002.81616 .
4956.0 0.0 2004.52869 .
5041.0 0.0 2006.21143 .
4900.0 0.0 2007.86401 .
4942.0 0.0 2009.48608 .
4830.0 0.0 2011.07837 .
4802.0 0.0 2012.64087 .
4789.0 0.0 2014.17395 .
4720.0 0.0 2015.67761 .
4706.0 0.0 2017.15161 .
4638.0 0.0 2018.59729 .
4638.0 0.0 2020.01331 .
4570.0 0.0 2021.40088 .
4476.0 0.0 2022.75940 .
4382.0 0.0 2024.08960 .
4529.0 0.0 2025.39124 .
4476.0 0.0 2026.66504 .
4382.0 0.0 2027.91064 .
4356.0 0.0 2029.12842 .
4396.0 0.0 2030.31824 .
4212.0 0.0 2031.48096 .
4290.0 0.0 2032.61572 .
4212.0 0.0 2033.72339 .
4122.0 0.0 2034.80371 .
4199.0 0.0 2035.85730 .
4173.0 0.0 2036.88416 .
4122.0 0.0 2037.88379 .
4083.0 0.0 2038.85718 .
4058.0 0.0 2039.80408 .
3969.0 0.0 2040.72522 .
3969.0 0.0 2041.61987 .
4045.0 0.0 2042.48828 .
3969.0 0.0 2043.33118 .
4045.0 0.0 2044.14844 .
3881.0 0.0 2044.93994 .
3807.0 0.0 2045.70630 .
3733.0 0.0 2046.44690 .
3881.0 0.0 2047.16296 .
3919.0 0.0 2047.85425 .
3709.0 0.0 2048.52026 .
3733.0 0.0 2049.16113 .
3721.0 0.0 2049.77808 .
3636.0 0.0 2050.37085 .
3684.0 0.0 2050.93921 .
3660.0 0.0 2051.48315 .
3493.0 0.0 2052.00317 .
3612.0 0.0 2052.49951 .
3588.0 0.0 2052.97192 .
3505.0 0.0 2053.42114 .
3564.0 0.0 2053.84644 .
3422.0 0.0 2054.24878 .
3493.0 0.0 2054.62817 .
3481.0 0.0 2054.98413 .
3469.0 0.0 2055.31665 .
3516.0 0.0 2055.62744 .
3493.0 0.0 2055.91528 .
3364.0 0.0 2056.18042 .
3516.0 0.0 2056.42310 .
3376.0 0.0 2056.64404 .
3399.0 0.0 2056.84277 .
3329.0 0.0 2057.01904 .
3318.0 0.0 2057.17383 .
3364.0 0.0 2057.30688 .
3249.0 0.0 2057.41821 .
3249.0 0.0 2057.50830 .
3181.0 0.0 2057.57690 .
3215.0 0.0 2057.62402 .
3341.0 0.0 2057.65088 .
3341.0 0.0 2057.65649 .
3295.0 0.0 2057.64136 .
3249.0 0.0 2057.60474 .
3136.0 0.0 2057.54810 .
3158.0 0.0 2057.47144 .
3215.0 0.0 2057.37378 .
3091.0 0.0 2057.25635 .
3147.0 0.0 2057.11890 .
3192.0 0.0 2056.96118 .
3147.0 0.0 2056.78418 .
3125.0 0.0 2056.58691 .
3014.0 0.0 2056.37036 .
3102.0 0.0 2056.13452 .
2981.0 0.0 2055.87891 .
3003.0 0.0 2055.60449 .
3036.0 0.0 2055.31030 .
2992.0 0.0 2054.99829 .
2916.0 0.0 2054.66650 .
2938.0 0.0 2054.31641 .
2981.0 0.0 2053.94751 .
2873.0 0.0 2053.56006 .
2938.0 0.0 2053.15454 .
2852.0 0.0 2052.73047 .
2862.0 0.0 2052.28882 .
2809.0 0.0 2051.82861 .
2916.0 0.0 2051.35034 .
2809.0 0.0 2050.85449 .
2841.0 0.0 2050.34131 .
2852.0 0.0 2049.81006 .
2798.0 0.0 2049.26147 .
2788.0 0.0 2048.69556 .
2830.0 0.0 2048.11279 .
2820.0 0.0 2047.51257 .
2735.0 0.0 2046.89563 .
2652.0 0.0 2046.26147 .
2735.0 0.0 2045.61084 .
2673.0 0.0 2044.94324 .
2767.0 0.0 2044.25928 .
2767.0 0.0 2043.55896 .
2673.0 0.0 2042.84216 .
2642.0 0.0 2042.10950 .
2694.0 0.0 2041.36035 .
2611.0 0.0 2040.59497 .
2652.0 0.0 2039.81409 .
2663.0 0.0 2039.01709 .
2550.0 0.0 2038.20496 .
2621.0 0.0 2037.37646 .
2632.0 0.0 2036.53345 .
2520.0 0.0 2035.67444 .
2550.0 0.0 2034.79993 .
2540.0 0.0 2033.91101 .
2540.0 0.0 2033.00671 .
2490.0 0.0 2032.08777 .
2460.0 0.0 2031.15308 .
2520.0 0.0 2030.20459 .
2460.0 0.0 2029.24121 .
2421.0 0.0 2028.26343 .
2480.0 0.0 2027.27112 .
2430.0 0.0 2026.26453 .
2490.0 0.0 2025.24329 .
2500.0 0.0 2024.20837 .
2490.0 0.0 2023.15918 .
2391.0 0.0 2022.09607 .
2430.0 0.0 2021.01929 .
2421.0 0.0 2019.92883 .
2352.0 0.0 2018.82495 .
2352.0 0.0 2017.70715 .
2352.0 0.0 2016.57617 .
2294.0 0.0 2015.43140 .
2381.0 0.0 2014.27417 .
2352.0 0.0 2013.10352 .
2401.0 0.0 2011.91980 .
2314.0 0.0 2010.72266 .
2228.0 0.0 2009.51331 .
2314.0 0.0 2008.29114 .
2294.0 0.0 2007.05615 .
2323.0 0.0 2005.80872 .
2285.0 0.0 2004.54858 .
2162.0 0.0 2003.27649 .
2314.0 0.0 2001.99182 .
2209.0 0.0 2000.69519 .
2190.0 0.0 1999.38623 .
2134.0 0.0 1998.06543 .
2181.0 0.0 1996.73254 .
2144.0 0.0 1995.38843 .
2190.0 0.0 1994.03198 .
2181.0 0.0 1992.66406 .
2181.0 0.0 1991.28479 .
2218.0 0.0 1989.89380 .
2209.0 0.0 1988.49146 .
2209.0 0.0 1987.07813 .
2088.0 0.0 1985.65356 .
2125.0 0.0 1984.21777 .
2125.0 0.0 1982.77124 .
2125.0 0.0 1981.31335 .
2200.0 0.0 1979.84509 .
2107.0 0.0 1978.36572 .
2052.0 0.0 1976.87598 .
2079.0 0.0 1975.37573 .
2070.0 0.0 1973.86475 .
2043.0 0.0 1972.34351 .
2052.0 0.0 1970.81226 .
2061.0 0.0 1969.27039 .
2088.0 0.0 1967.71814 .
2034.0 0.0 1966.15637 .
2052.0 0.0 1964.58447 .
2007.0 0.0 1963.00281 .
2070.0 0.0 1961.41101 .
1998.0 0.0 1959.80981 .
2061.0 0.000485 1958.19885 1958.19812
1971.0 0.000507 1956.57837 1956.57751
1936.0 0.000517 1954.94849 1954.94775
1918.0 0.000521 1953.30896 1953.30823
1998.0 0.000501 1951.66040 1951.65967
1884.0 0.000531 1950.00244 1950.00171
1918.0 0.000521 1948.33557 1948.33484
1998.0 0.000501 1946.65942 1946.65869
1936.0 0.000517 1944.97437 1944.97375
1927.0 0.000519 1943.28052 1943.27991
1901.0 0.000526 1941.57788 1941.57715
1892.0 0.000529 1939.86621 1939.86548
1910.0 0.000524 1938.14600 1938.14539
1892.0 0.000529 1936.41724 1936.41675
1962.0 0.000510 1934.67993 1934.67932
1884.0 0.000531 1932.93433 1932.93384
1936.0 0.000517 1931.18005 1931.17957
1832.0 0.000546 1929.41785 1929.41724
1866.0 0.000536 1927.64709 1927.64685
1954.0 0.000512 1925.86865 1925.86804
1945.0 0.000514 1924.08179 1924.08142
1901.0 0.000526 1922.28723 1922.28674
1866.0 0.000536 1920.48450 1920.48413
1840.0 0.000543 1918.67419 1918.67383
1866.0 0.000536 1916.85620 1916.85571
1875.0 0.000533 1915.03027 1915.02991
1901.0 0.000526 1913.19678 1913.19641
1806.0 0.000554 1911.35571 1911.35559
1849.0 0.000541 1909.50745 1909.50708
1858.0 0.000538 1907.65149 1907.65112
1901.0 0.000526 1905.78833 1905.78809
1823.0 0.000549 1903.91809 1903.91785
1892.0 0.000529 1902.04028 1902.04016
1849.0 0.000541 1900.15588 1900.15576
1866.0 0.000536 1898.26428 1898.26404
1884.0 0.000531 1896.36572 1896.36548
1927.0 0.000519 1894.46008 1894.45996
1927.0 0.000519 1892.54797 1892.54773
1884.0 0.000531 1890.62878 1890.62866
1849.0 0.000541 1888.70313 1888.70300
1875.0 0.000533 1886.77112 1886.77075
1875.0 0.000533 1884.83203 1884.83191
1884.0 0.000531 1882.88684 1882.88684
1884.0 0.000531 1880.93494 1880.93494
1798.0 0.000556 1878.97705 1878.97705
1806.0 0.000554 1877.01257 1877.01282
1858.0 0.000538 1875.04224 1875.04224
1875.0 0.000533 1873.06567 1873.06567
1789.0 0.000559 1871.08301 1871.08301
1832.0 0.000546 1869.09424 1869.09436
1832.0 0.000546 1867.09985 1867.09985
1849.0 0.000541 1865.09924 1865.09924
1764.0 0.000567 1863.09302 1863.09326
1798.0 0.000556 1861.08105 1861.08105
1815.0 0.000551 1859.06348 1859.06348
1815.0 0.000551 1857.04028 1857.04028
1866.0 0.000536 1855.01160 1855.01135
1849.0 0.000541 1852.97717 1852.97729
1772.0 0.000564 1850.93750 1850.93762
1832.0 0.000546 1848.89258 1848.89258
1840.0 0.000543 1846.84229 1846.84241
1858.0 0.000538 1844.78674 1844.78687
1832.0 0.000546 1842.72595 1842.72607
1875.0 0.000533 1840.66028 1840.66077
1823.0 0.000549 1838.58960 1838.58972
1815.0 0.000551 1836.51379 1836.51379
1764.0 0.000567 1834.43323 1834.43335
1840.0 0.000543 1832.34766 1832.34790
1866.0 0.000536 1830.25720 1830.25745
1832.0 0.000546 1828.16235 1828.16272
1798.0 0.000556 1826.06250 1826.06287
1866.0 0.000536 1823.95837 1823.95850
1858.0 0.000538 1821.84937 1821.84973
1764.0 0.000567 1819.73596 1819.73645
1806.0 0.000554 1817.61829 1817.61853
1832.0 0.000546 1815.49622 1815.49658
1832.0 0.000546 1813.36975 1813.37024
1823.0 0.000549 1811.23901 1811.23926
1781.0 0.000561 1809.10413 1809.10449
1823.0 0.000549 1806.96521 1806.96558
1832.0 0.000546 1804.82202 1804.82239
1772.0 0.000564 1802.67480 1802.67517
1739.0 0.000575 1800.52393 1800.52405
1789.0 0.000559 1798.36877 1798.36914
1815.0 0.000551 1796.20972 1796.21033
1823.0 0.000549 1794.04712 1794.04761
1772.0 0.000564 1791.88074 1791.88098
1781.0 0.000561 1789.71057 1789.71082
1806.0 0.000554 1787.53699 1787.53723
1815.0 0.000551 1785.35962 1785.35986
1806.0 0.000554 1783.17896 1783.17920
1789.0 0.000559 1780.99426 1780.99475
1798.0 0.000556 1778.80688 1778.80713
1756.0 0.000569 1776.61548 1776.61597
1789.0 0.000559 1774.42139 1774.42151
1764.0 0.000567 1772.22339 1772.22412
1798.0 0.000556 1770.02271 1770.02332
1772.0 0.000564 1767.81860 1767.81897
1789.0 0.000559 1765.61157 1765.61206
1747.0 0.000572 1763.40161 1763.40186
1806.0 0.000554 1761.18835 1761.18872
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1772.0 0.000564 1756.75317 1756.75366
1798.0 0.000556 1754.53149 1754.53186
1781.0 0.000561 1752.30688 1752.30713
1772.0 0.000564 1750.07959 1750.08008
1714.0 0.000583 1747.84937 1747.84998
1739.0 0.000575 1745.61670 1745.61743
1832.0 0.000546 1743.38159 1743.38220
1781.0 0.000561 1741.14392 1741.14417
1697.0 0.000589 1738.90356 1738.90393
1764.0 0.000567 1736.66077 1736.66101
1798.0 0.000556 1734.41565 1734.41638
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1739.0 0.000575 1729.91858 1729.91895
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1747.0 0.000572 1714.10999 1714.11047
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1739.0 0.000575 1700.48413 1700.48486
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1739.0 0.000575 1693.64844 1693.64917
1756.0 0.000569 1691.36670 1691.36743
1739.0 0.000575 1689.08374 1689.08435
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1681.0 0.000595 1675.35632 1675.35681
1731.0 0.000578 1673.06396 1673.06470
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1722.0 0.000581 1668.47620 1668.47693
1706.0 0.000586 1666.18079 1666.18127
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1689.0 0.000592 1650.08630 1650.08679
1648.0 0.000607 1647.78381 1647.78430
1665.0 0.000601 1645.48071 1645.48145
1656.0 0.000604 1643.17700 1643.17749
1689.0 0.000592 1640.87256 1640.87329
1648.0 0.000607 1638.56750 1638.56824
1689.0 0.000592 1636.26221 1636.26282
1665.0 0.000601 1633.95630 1633.95715
1673.0 0.000598 1631.64978 1631.65039
1600.0 0.000625 1629.34290 1629.34363
1632.0 0.000613 1627.03577 1627.03625
1689.0 0.000592 1624.72803 1624.72876
1656.0 0.000604 1622.42053 1622.42114
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1608.0 0.000622 1553.21570 1559.61438
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1640.0 0.000610 1511.95288 1532.27478
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1568.0 0.000638 1507.39026 1530.01318
1560.0 0.000641 1505.11072 1529.03467
1560.0 0.000641 1502.83289 1528.17358
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1529.0 0.000654 1493.73413 1526.22693
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1513.0 0.000661 1489.19324 1526.46448
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1706.0 0.000586 1453.10242 1666.37183
1764.0 0.000567 1450.86182 1713.44409
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2237.0 0.000447 1441.91882 2233.47119
2470.0 0.000405 1439.68811 2482.55933
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6352.0 0.0001574 1424.12964 6268.25732
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3612.0 0.0002769 1415.28662 3623.63013
2735.0 0.000366 1413.08142 2858.72510
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416.0 0.002404 281.75897 432.24683
404.0 0.002475 281.65576 431.09360
424.0 0.002358 281.55176 431.95923
408.0 0.002451 281.44714 435.62854
408.0 0.002451 281.34180 442.68332
408.0 0.002451 281.23575 453.47079
441.0 0.002268 281.12903 468.09161
445.0 0.002247 281.02161 486.35257
511.0 0.001957 280.91348 507.70023
557.0 0.001795 280.80463 531.16968
595.0 0.001681 280.69516 555.38788
645.0 0.001550 280.58490 578.72540
666.0 0.001502 280.47400 599.64014
676.0 0.001479 280.36230 617.14923
666.0 0.001502 280.25000 631.13806
645.0 0.001550 280.13690 641.76532
655.0 0.001527 280.02313 650.10590
671.0 0.001490 279.90869 656.04883
581.0 0.001721 279.79346 659.12946
655.0 0.001527 279.67758 658.28973
630.0 0.001587 279.56107 652.85876
610.0 0.001639 279.44373 642.05298
586.0 0.001706 279.32568 625.41211
557.0 0.001795 279.20697 605.24420
497.0 0.002012 279.08752 582.23138
493.0 0.002028 278.96738 557.86914
502.0 0.001992 278.84650 532.77222
471.0 0.002123 278.72491 507.81180
462.0 0.002165 278.60266 482.89911
433.0 0.002309 278.47968 458.92252
408.0 0.002451 278.35599 435.99152
376.0 0.002660 278.23154 414.60260
350.0 0.002857 278.10638 395.20847
317.0 0.003155 277.98050 378.20264
353.0 0.002833 277.85397 363.59656
317.0 0.003155 277.72665 351.64630
335.0 0.002985 277.59872 342.07050
335.0 0.002985 277.46997 334.95538
313.0 0.003195 277.34055 330.26608
331.0 0.003021 277.21045 328.00385
331.0 0.003021 277.07956 328.22766
346.0 0.002890 276.94800 331.08884
369.0 0.002710 276.81577 336.93103
350.0 0.002857 276.68280 345.67258
361.0 0.002770 276.54907 357.59088
404.0 0.002475 276.41467 372.91406
400.0 0.002500 276.27957 391.67133
412.0 0.002427 276.14377 413.55154
416.0 0.002404 276.00723 438.43195
493.0 0.002028 275.87003 465.53592
497.0 0.002012 275.73212 493.71954
529.0 0.001890 275.59348 521.69006
520.0 0.001923 275.45410 548.00189
566.0 0.001767 275.31406 571.21234
557.0 0.001795 275.17334 590.18341
557.0 0.001795 275.03186 604.57416
600.0 0.001667 274.88980 615.01660
576.0 0.001736 274.74692 622.48065
562.0 0.001779 274.60333 627.51477
566.0 0.001767 274.45911 630.81000
566.0 0.001767 274.31421 632.37262
590.0 0.001695 274.16864 631.81232
595.0 0.001681 274.02228 628.48901
600.0 0.001667 273.87527 621.97607
566.0 0.001767 273.72760 611.92267
605.0 0.001653 273.57919 598.19391
566.0 0.001767 273.43015 581.22125
552.0 0.001812 273.28043 561.89368
524.0 0.001908 273.13004 541.12756
480.0 0.002083 272.97888 519.64954
475.0 0.002105 272.82715 497.89203
484.0 0.002066 272.67471 476.07312
424.0 0.002358 272.52158 454.38812
441.0 0.002268 272.36777 433.11606
416.0 0.002404 272.21332 412.61264
392.0 0.002551 272.05820 393.47894
372.0 0.002688 271.90244 375.96469
350.0 0.002857 271.74597 360.38272
357.0 0.002801 271.58890 346.80936
331.0 0.003021 271.43118 335.24927
317.0 0.003155 271.27277 325.60577
313.0 0.003195 271.11371 317.77588
320.0 0.003125 270.95398 311.66211
279.0 0.00358 270.79361 306.99106
306.0 0.003268 270.63266 303.60654
296.0 0.003378 270.47101 301.31424
303.0 0.003300 270.30878 299.98334
276.0 0.00362 270.14590 299.45499
306.0 0.003268 269.98239 299.74789
324.0 0.003086 269.81824 300.79385
296.0 0.003378 269.65344 302.58118
292.0 0.003425 269.48804 305.11026
310.0 0.003226 269.32208 308.38208
292.0 0.003425 269.15546 312.42093
324.0 0.003086 268.98825 317.19226
331.0 0.003021 268.82043 322.32916
320.0 0.003125 268.65204 328.67645
346.0 0.002890 268.48297 335.49026
339.0 0.002950 268.31335 342.90881
350.0 0.002857 268.14316 350.93887
369.0 0.002710 267.97238 359.61069
361.0 0.002770 267.80099 368.90585
408.0 0.002451 267.62906 378.56415
428.0 0.002336 267.45654 388.86484
388.0 0.002577 267.28342 398.96643
412.0 0.002427 267.10980 409.27893
416.0 0.002404 266.93558 419.21060
437.0 0.002288 266.76083 428.41205
480.0 0.002083 266.58551 436.54831
458.0 0.002183 266.40961 443.44928
488.0 0.002049 266.23325 449.21027
454.0 0.002203 266.05634 454.09512
458.0 0.002183 265.87888 458.91635
445.0 0.002247 265.70087 463.96994
484.0 0.002066 265.52237 469.47006
475.0 0.002105 265.34332 475.37018
462.0 0.002165 265.16382 481.44290
475.0 0.002105 264.98376 487.40433
484.0 0.002066 264.80322 493.07861
506.0 0.001976 264.62219 498.44162
484.0 0.002066 264.44070 503.55627
502.0 0.001992 264.25870 508.40320
502.0 0.001992 264.07623 512.71686
534.0 0.001873 263.89325 515.92749
581.0 0.001721 263.70981 517.26996
586.0 0.001706 263.52594 516.10150
566.0 0.001767 263.34158 512.05969
511.0 0.001957 263.15683 505.48331
515.0 0.001942 262.97168 497.13449
497.0 0.002012 262.78601 487.94452
493.0 0.002028 262.59988 478.73407
493.0 0.002028 262.41339 470.07938
458.0 0.002183 262.22647 462.53607
454.0 0.002203 262.03915 455.92633
441.0 0.002268 261.85144 450.52621
424.0 0.002358 261.66327 446.56351
462.0 0.002165 261.47479 443.92178
458.0 0.002183 261.28589 442.08841
441.0 0.002268 261.09668 441.16553
449.0 0.002227 260.90704 440.29822
454.0 0.002203 260.71704 438.69443
467.0 0.002141 260.52670 436.08701
458.0 0.002183 260.33600 432.48953
428.0 0.002336 260.14499 428.01550
454.0 0.002203 259.95358 422.69928
458.0 0.002183 259.76196 416.92361
420.0 0.002381 259.57001 410.25323
433.0 0.002309 259.37769 402.58658
420.0 0.002381 259.18509 393.54736
396.0 0.002525 258.99222 383.76688
408.0 0.002451 258.79904 373.29214
357.0 0.002801 258.60562 362.54794
369.0 0.002710 258.41190 351.96710
339.0 0.002950 258.21793 341.80045
328.0 0.003049 258.02374 332.28043
331.0 0.003021 257.82932 323.37366
313.0 0.003195 257.63461 315.39844
324.0 0.003086 257.43973 308.26660
313.0 0.003195 257.24454 302.02487
306.0 0.003268 257.04926 296.70496
299.0 0.003344 256.85376 292.34647
306.0 0.003268 256.65808 288.93573
320.0 0.003125 256.46222 286.46881
272.0 0.00368 256.26617 284.93903
303.0 0.003300 256.06992 284.34943
289.0 0.003460 255.87361 284.71777
269.0 0.00372 255.67712 286.07599
299.0 0.003344 255.48047 288.46747
286.0 0.003497 255.28375 291.93674
292.0 0.003425 255.08691 296.53589
306.0 0.003268 254.89001 302.29645
310.0 0.003226 254.69295 309.22003
299.0 0.003344 254.49586 317.34363
317.0 0.003155 254.29868 326.32590
339.0 0.002950 254.10144 335.98959
339.0 0.002950 253.90416 345.93076
369.0 0.002710 253.70686 355.68567
353.0 0.002833 253.50952 364.48593
369.0 0.002710 253.31223 371.72296
357.0 0.002801 253.11487 376.81070
361.0 0.002770 252.91753 379.47025
365.0 0.002740 252.72018 379.53134
331.0 0.003021 252.52290 377.41263
357.0 0.002801 252.32561 373.53204
350.0 0.002857 252.12845 368.22479
317.0 0.003155 251.93129 361.82068
331.0 0.003021 251.73427 354.48563
310.0 0.003226 251.53731 346.47180
292.0 0.003425 251.34045 337.95914
306.0 0.003268 251.14371 329.26538
296.0 0.003378 250.94708 320.70276
313.0 0.003195 250.75063 312.56842
292.0 0.003425 250.55424 304.94467
350.0 0.002857 250.35809 298.29895
310.0 0.003226 250.16208 292.63623
299.0 0.003344 249.96635 288.02792
289.0 0.003460 249.77072 284.53452
276.0 0.00362 249.57532 282.19693
269.0 0.00372 249.38017 281.04517
313.0 0.003195 249.18527 281.03378
289.0 0.003460 248.99062 282.35736
286.0 0.003497 248.79620 284.86264
282.0 0.00355 248.60211 288.95831
292.0 0.003425 248.40831 294.40491
276.0 0.00362 248.21483 301.30997
299.0 0.003344 248.02165 309.65213
299.0 0.003344 247.82880 319.33475
317.0 0.003155 247.63631 330.17264
328.0 0.003049 247.44418 342.06497
317.0 0.003155 247.25243 354.32135
342.0 0.002924 247.06110 366.77060
400.0 0.002500 246.87019 378.91687
441.0 0.002268 246.67970 390.19800
416.0 0.002404 246.48961 399.95413
449.0 0.002227 246.29997 407.50784
471.0 0.002123 246.11086 412.25595
502.0 0.001992 245.92221 414.35678
441.0 0.002268 245.73402 413.57700
416.0 0.002404 245.54639 410.62802
404.0 0.002475 245.35928 406.07956
404.0 0.002475 245.17276 400.42487
404.0 0.002475 244.98674 393.99557
384.0 0.002604 244.80135 386.99341
400.0 0.002500 244.61653 379.40298
376.0 0.002660 244.43230 371.74698
350.0 0.002857 244.24872 364.04071
339.0 0.002950 244.06581 356.43680
306.0 0.003268 243.88354 349.01059
324.0 0.003086 243.70197 341.77542
313.0 0.003195 243.52109 334.73804
296.0 0.003378 243.34088 327.85342
306.0 0.003268 243.16144 321.38486
299.0 0.003344 242.98277 315.34930
299.0 0.003344 242.80482 309.68161
310.0 0.003226 242.62766 304.39096
296.0 0.003378 242.45131 299.40942
289.0 0.003460 242.27582 294.67981
276.0 0.00362 242.10112 290.19482
299.0 0.003344 241.92731 286.17700
272.0 0.00368 241.75429 282.39990
282.0 0.00355 241.58226 279.16760
286.0 0.003497 241.41104 276.58871
282.0 0.00355 241.24084 274.74738
279.0 0.00358 241.07158 273.78784
266.0 0.00376 240.90324 273.82364
289.0 0.003460 240.73599 274.99347
286.0 0.003497 240.56967 277.40326
262.0 0.00382 240.40431 280.97165
286.0 0.003497 240.24011 285.78564
296.0 0.003378 240.07689 291.80109
276.0 0.00362 239.91481 298.85590
296.0 0.003378 239.75377 306.74448
310.0 0.003226 239.59392 315.14209
320.0 0.003125 239.43524 323.68304
365.0 0.002740 239.27766 331.85095
350.0 0.002857 239.12128 339.17917
380.0 0.002632 238.96613 345.29932
369.0 0.002710 238.81219 349.82272
339.0 0.002950 238.65944 352.64551
365.0 0.002740 238.50806 353.71860
380.0 0.002632 238.35797 353.11230
369.0 0.002710 238.20917 350.92963
365.0 0.002740 238.06165 347.15045
361.0 0.002770 237.91553 342.29529
339.0 0.002950 237.77077 336.41437
339.0 0.002950 237.62743 329.69171
320.0 0.003125 237.48552 322.40683
328.0 0.003049 237.34500 314.81860
339.0 0.002950 237.20602 307.36905
306.0 0.003268 237.06851 299.92206
299.0 0.003344 236.93250 292.77063
306.0 0.003268 236.79803 286.23499
282.0 0.00355 236.66513 280.33395
266.0 0.00376 236.53378 275.12976
286.0 0.003497 236.40407 270.64789
272.0 0.00368 236.27596 266.87476
262.0 0.00382 236.14951 263.88495
262.0 0.00382 236.02475 261.43811
262.0 0.00382 235.90170 259.56671
262.0 0.00382 235.78032 258.20410
292.0 0.003425 235.66074 257.30325
289.0 0.003460 235.54291 256.83142
262.0 0.00382 235.42693 256.77493
279.0 0.00358 235.31271 257.15845
303.0 0.003300 235.20039 258.02521
289.0 0.003460 235.08989 259.45593
279.0 0.00358 234.98135 261.57233
313.0 0.003195 234.87469 264.53445
292.0 0.003425 234.77002 268.55261
310.0 0.003226 234.66731 273.88107
279.0 0.00358 234.56659 280.81461
346.0 0.002890 234.46790 289.63483
328.0 0.003049 234.37125 300.76627
331.0 0.003021 234.27670 314.48956
313.0 0.003195 234.18427 331.08365
380.0 0.002632 234.09399 350.73633
380.0 0.002632 234.00586 373.49289
420.0 0.002381 233.91989 399.20432
454.0 0.002203 233.83617 427.28403
445.0 0.002247 233.75468 457.52063
493.0 0.002028 233.67546 489.01401
515.0 0.001942 233.59851 520.63568
566.0 0.001767 233.52396 551.34735
655.0 0.001527 233.45174 579.83655
681.0 0.001468 233.38188 604.58276
697.0 0.001435 233.31444 623.89105
697.0 0.001435 233.24947 636.53101
708.0 0.001412 233.18692 641.65955
645.0 0.001550 233.12691 639.42310
655.0 0.001527 233.06944 630.62903
615.0 0.001626 233.01450 616.59210
552.0 0.001812 232.96219 598.52289
566.0 0.001767 232.91246 577.58740
557.0 0.001795 232.86540 554.55396
576.0 0.001736 232.82098 530.08435
534.0 0.001873 232.77931 504.74771
493.0 0.002028 232.74037 479.51263
484.0 0.002066 232.70418 455.42783
437.0 0.002288 232.67079 433.45990
424.0 0.002358 232.64030 414.40067
380.0 0.002632 232.61261 398.88959
392.0 0.002551 232.58786 387.28085
396.0 0.002525 232.56601 379.78830
400.0 0.002500 232.54707 376.33835
369.0 0.002710 232.53117 376.70178
396.0 0.002525 232.51831 380.66696
428.0 0.002336 232.50851 387.78159
424.0 0.002358 232.50175 397.46790
428.0 0.002336 232.49817 409.03717
428.0 0.002336 232.49770 421.77805
462.0 0.002165 232.50043 435.08011
471.0 0.002123 232.50639 448.27969
462.0 0.002165 232.51559 460.92947
484.0 0.002066 232.52805 472.48236
488.0 0.002049 232.54387 482.35742
515.0 0.001942 232.56308 489.90826
566.0 0.001767 232.58560 494.56546
506.0 0.001976 232.61160 496.00580
493.0 0.002028 232.64107 494.20129
480.0 0.002083 232.67400 489.54568
484.0 0.002066 232.71045 482.65781
488.0 0.002049 232.75049 473.83957
424.0 0.002358 232.79413 463.53760
433.0 0.002309 232.84140 452.22375
449.0 0.002227 232.89233 440.13510
428.0 0.002336 232.94699 427.62277
441.0 0.002268 233.00539 415.11453
380.0 0.002632 233.06755 403.07169
353.0 0.002833 233.13359 391.95474
396.0 0.002525 233.20341 382.05048
400.0 0.002500 233.27716 373.54395
380.0 0.002632 233.35481 366.57758
372.0 0.002688 233.43646 361.18848
361.0 0.002770 233.52208 357.38202
350.0 0.002857 233.61177 355.17935
339.0 0.002950 233.70552 354.63870
361.0 0.002770 233.80342 355.85980
339.0 0.002950 233.90546 358.86850
372.0 0.002688 234.01172 363.67264
350.0 0.002857 234.12218 370.08142
376.0 0.002660 234.23692 377.82776
396.0 0.002525 234.35596 386.39886
392.0 0.002551 234.47935 395.22778
408.0 0.002451 234.60719 403.62061
437.0 0.002288 234.73941 410.83859
484.0 0.002066 234.87611 416.15179
454.0 0.002203 235.01735 419.02148
441.0 0.002268 235.16312 419.19986
433.0 0.002309 235.31352 416.79596
369.0 0.002710 235.46855 412.13748
408.0 0.002451 235.62819 405.73056
400.0 0.002500 235.79260 397.90860
400.0 0.002500 235.96179 388.96652
384.0 0.002604 236.13579 379.11307
384.0 0.002604 236.31459 368.47092
350.0 0.002857 236.49831 357.32104
350.0 0.002857 236.68695 345.91656
320.0 0.003125 236.88055 334.58182
306.0 0.003268 237.07919 323.72339
289.0 0.003460 237.28282 313.65158
299.0 0.003344 237.49164 304.53549
313.0 0.003195 237.70563 296.57047
279.0 0.00358 237.92471 289.86270
286.0 0.003497 238.14912 284.47406
276.0 0.00362 238.37877 280.43488
276.0 0.00362 238.61377 277.75342
286.0 0.003497 238.85405 276.42593
266.0 0.00376 239.09981 276.43515
225.0 0.00444 239.35104 277.75427
266.0 0.00376 239.60776 280.36365
286.0 0.003497 239.87003 284.17322
286.0 0.003497 240.13791 289.13034
279.0 0.00358 240.41145 295.14160
292.0 0.003425 240.69067 302.08749
303.0 0.003300 240.97560 309.81964
320.0 0.003125 241.26631 318.16034
296.0 0.003378 241.56284 326.90787
335.0 0.002985 241.86533 335.86624
317.0 0.003155 242.17366 344.76758
324.0 0.003086 242.48805 353.70187
342.0 0.002924 242.80840 362.63162
357.0 0.002801 243.13487 371.72198
384.0 0.002604 243.46744 381.18506
361.0 0.002770 243.80608 391.24768
388.0 0.002577 244.15108 401.67584
392.0 0.002551 244.50224 413.34030
392.0 0.002551 244.85982 425.74332
396.0 0.002525 245.22371 438.78217
412.0 0.002427 245.59404 452.10138
449.0 0.002227 245.97086 465.25391
480.0 0.002083 246.35414 477.66193
484.0 0.002066 246.74393 488.69067
484.0 0.002066 247.14047 497.55960
520.0 0.001923 247.54362 504.28253
543.0 0.001842 247.95354 508.56265
488.0 0.002049 248.37019 510.55853
493.0 0.002028 248.79369 510.53931
506.0 0.001976 249.22409 508.77277
484.0 0.002066 249.66141 505.23126
497.0 0.002012 250.10570 499.88748
475.0 0.002105 250.55701 492.62125
441.0 0.002268 251.01541 483.45615
471.0 0.002123 251.48099 472.62756
445.0 . . .
_pd_meas_number_of_points        2799
_pd_proc_number_of_points        2799

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
0 1 1 1 o 17791.176 17576.313 180.00 6.85965 96.14
0 1 1 2 o 17616.055 17576.313 180.00 6.85965 47.52
1 0 -1 1 o 556.229 134.083 180.00 6.21867 1.32
1 0 -1 2 o 515.966 134.083 180.00 6.21867 0.61
1 1 0 1 o 41.369 101.645 180.00 5.39697 0.14
1 1 0 2 o 64.303 101.645 180.00 5.39697 0.12
0 0 2 1 o 30090.283 32793.719 0.00 5.33036 62.41
0 0 2 2 o 29917.438 32793.719 0.00 5.33036 30.95
1 0 1 1 o 60.920 71.005 0.00 5.30765 0.16
1 0 1 2 o 55.122 71.005 0.00 5.30765 0.07
1 1 -1 1 o 8442.508 8456.672 180.00 5.10899 32.46
1 1 -1 2 o 8637.307 8456.672 180.00 5.10899 16.56
0 1 2 1 o 0.245 0.003 0.00 4.58116 0.01
0 1 2 2 o 0.090 0.003 0.00 4.58116 0.01
1 1 1 1 o 8638.603 8484.440 180.00 4.56672 30.34
1 1 1 2 o 8380.283 8484.440 180.00 4.56672 14.68
0 2 0 1 o 9164.133 9416.827 0.00 4.48057 15.61
0 2 0 2 o 8629.999 9416.827 0.00 4.48057 7.34
0 2 1 1 o 1977.427 1734.233 180.00 4.13058 6.00
0 2 1 2 o 1962.486 1734.233 180.00 4.13058 2.97
1 1 -2 1 o 1158.553 1137.777 0.00 4.08627 3.34
1 1 -2 2 o 1144.374 1137.777 0.00 4.08627 1.64
1 2 0 1 o 15622.624 15084.356 0.00 3.73480 41.28
1 2 0 2 o 15323.544 15084.356 0.00 3.73480 20.18
1 2 -1 1 o 716.622 656.768 180.00 3.63527 1.90
1 2 -1 2 o 677.517 656.768 180.00 3.63527 0.90
1 1 2 1 o 5108.521 5355.902 180.00 3.55410 12.82
1 1 2 2 o 5017.076 5355.902 180.00 3.55410 6.28
0 2 2 1 o 5921.767 5659.495 0.00 3.42982 13.69
1 2 1 1 o 927.152 917.531 180.00 3.42375 2.31
0 2 2 2 o 5621.875 5659.495 0.00 3.42982 6.47
1 2 1 2 o 871.542 917.531 180.00 3.42375 1.09
1 0 -3 1 o 86.260 93.740 180.00 3.39793 0.12
1 0 -3 2 o 92.577 93.740 180.00 3.39793 0.06
2 0 0 1 o 8718.677 8416.519 180.00 3.38030 9.70
2 0 0 2 o 8993.887 8416.519 180.00 3.38030 4.99
0 1 3 1 o 4426.434 4282.593 180.00 3.30332 9.60
0 1 3 2 o 4235.393 4282.593 180.00 3.30332 4.58
1 2 -2 1 o 1895.552 1886.761 0.00 3.20671 3.92
1 2 -2 2 o 1972.170 1886.761 0.00 3.20671 2.03
1 1 -3 1 o 1446.224 1242.680 180.00 3.17719 2.96
2 1 -1 1 o 2634.705 2246.711 0.00 3.17613 5.70
1 1 -3 2 o 1435.403 1242.680 180.00 3.17719 1.46
2 1 -1 2 o 2622.552 2246.711 0.00 3.17613 2.83
2 1 0 1 o 292.323 245.739 0.00 3.16276 0.63
2 1 0 2 o 300.606 245.739 0.00 3.16276 0.32
2 0 -2 1 o 98686.23 92950.46 180.00 3.10934 100.00
2 0 -2 2 o 98797.86 92950.46 180.00 3.10934 49.86
1 0 3 1 o 9506.434 9327.027 0.00 2.94211 9.01
2 1 -2 1 o 5075.875 5017.125 0.00 2.93753 9.49
1 0 3 2 o 9427.594 9327.027 0.00 2.94211 4.45
2 1 -2 2 o 5055.616 5017.125 0.00 2.93753 4.71
1 2 2 1 o 32709.459 32508.564 0.00 2.92948 61.15
1 2 2 2 o 31535.836 32508.564 0.00 2.92948 29.39
2 1 1 1 o 1468.802 1576.939 0.00 2.90611 2.58
2 1 1 2 o 1492.924 1576.939 0.00 2.90611 1.31
0 3 1 1 o 4382.061 4429.954 0.00 2.87628 7.95
0 3 1 2 o 4304.491 4429.954 0.00 2.87628 3.89
1 1 3 1 o 15579.935 16233.173 180.00 2.79530 26.97
1 1 3 2 o 15150.591 16233.173 180.00 2.79530 13.07
0 2 3 1 o 150.175 171.076 180.00 2.78421 0.25
0 2 3 2 o 137.384 171.076 180.00 2.78421 0.11
1 3 0 1 o 11063.803 10849.872 0.00 2.73224 18.57
1 3 0 2 o 10715.778 10849.872 0.00 2.73224 8.96
1 2 -3 1 o 72.317 71.181 0.00 2.70743 0.15
2 2 -1 1 o 42.440 41.926 0.00 2.70678 0.07
1 2 -3 2 o 71.568 71.181 0.00 2.70743 0.07
2 2 -1 2 o 42.094 41.926 0.00 2.70678 0.03
2 2 0 1 o 6597.919 6579.734 180.00 2.69848 10.44
1 3 -1 1 o 4662.139 4647.607 180.00 2.69254 7.39
2 2 0 2 o 6601.494 6579.734 180.00 2.69848 5.20
1 3 -1 2 o 4665.798 4647.607 180.00 2.69254 3.68
0 0 4 1 o 1079.091 1158.217 0.00 2.66518 0.83
0 0 4 2 o 1029.918 1158.217 0.00 2.66518 0.39
2 0 2 1 o 4714.421 5299.966 180.00 2.65382 3.63
2 0 2 2 o 5029.992 5299.966 180.00 2.65382 1.93
0 3 2 1 o 6790.037 6773.101 0.00 2.60579 10.40
1 3 1 1 o 30600.232 30079.641 180.00 2.60312 46.56
0 3 2 2 o 6997.878 6773.101 0.00 2.60579 5.33
1 3 1 2 o 31186.473 30079.641 180.00 2.60312 23.61
2 1 -3 1 o 14104.206 14386.406 0.00 2.57990 21.61
2 1 -3 2 o 14853.613 14386.406 0.00 2.57990 11.31
0 1 4 1 o 63.438 68.924 180.00 2.55459 0.13
2 2 -2 1 o 5287.014 5622.836 180.00 2.55450 7.83
0 1 4 2 o 59.241 68.924 180.00 2.55459 0.06
2 2 -2 2 o 5038.525 5622.836 180.00 2.55450 3.72
2 1 2 1 o 300.709 339.596 180.00 2.54458 0.45
2 1 2 2 o 293.234 339.596 180.00 2.54458 0.22
2 2 1 1 o 54.898 66.580 180.00 2.53375 0.09
1 1 -4 1 o 2756.749 3252.473 0.00 2.53318 4.00
2 2 1 2 o 57.542 66.580 180.00 2.53375 0.05
1 1 -4 2 o 2892.412 3252.473 0.00 2.53318 2.09
1 3 -2 1 o 2371.857 2823.336 180.00 2.50382 3.37
1 3 -2 2 o 2136.740 2823.336 180.00 2.50382 1.52
1 2 3 1 o 2793.924 3947.532 0.00 2.45931 3.94
1 2 3 2 o 2579.982 3947.532 0.00 2.45931 1.82
1 3 2 1 o 1246.928 1830.157 0.00 2.36498 1.67
1 3 2 2 o 1581.592 1830.157 0.00 2.36498 1.04
2 2 -3 1 o 6338.964 5857.575 180.00 2.30877 7.88
2 2 -3 2 o 6115.859 5857.575 180.00 2.30877 3.79
2 0 -4 1 o 25358.758 25417.902 180.00 2.29571 15.62
0 2 4 1 o 228.713 225.914 0.00 2.29058 0.28
2 0 -4 2 o 25844.217 25417.902 180.00 2.29571 7.92
3 0 -1 1 o 630.040 603.635 0.00 2.28663 0.38
0 3 3 1 o 2264.872 2168.094 0.00 2.28655 2.74
0 2 4 2 o 237.696 225.914 0.00 2.29058 0.14
2 2 2 1 o 2347.799 2224.641 180.00 2.28336 2.84
3 0 -1 2 o 632.419 603.635 0.00 2.28663 0.19
0 3 3 2 o 2271.277 2168.094 0.00 2.28655 1.37
2 2 2 2 o 2280.335 2224.641 180.00 2.28336 1.38
1 2 -4 1 o 7298.417 7214.655 0.00 2.27511 8.76
1 2 -4 2 o 7614.820 7214.655 0.00 2.27511 4.54
1 1 4 1 o 6974.638 6470.225 180.00 2.26810 8.36
1 1 4 2 o 7466.128 6470.225 180.00 2.26810 4.45
1 3 -3 1 o 14339.326 14911.910 180.00 2.24344 16.58
2 3 -1 1 o 1380.205 1435.173 180.00 2.24307 1.58
0 4 0 1 o 10862.614 11234.871 180.00 2.24029 6.38
2 3 0 1 o 573.475 586.755 180.00 2.23835 0.67
1 3 -3 2 o 14619.786 14911.910 180.00 2.24344 8.41
2 3 -1 2 o 1410.686 1435.173 180.00 2.24307 0.80
0 4 0 2 o 11260.438 11234.871 180.00 2.24029 3.29
2 3 0 2 o 596.351 586.755 180.00 2.23835 0.35
2 1 -4 1 o 2371.757 2248.067 0.00 2.22389 2.76
2 1 -4 2 o 2390.671 2248.067 0.00 2.22389 1.38
3 1 -1 1 o 8581.158 7861.178 0.00 2.21564 9.99
3 1 -1 2 o 9002.282 7861.178 0.00 2.21564 5.20
0 4 1 1 o 210.481 208.819 180.00 2.19240 0.29
2 1 3 1 o 17227.801 17108.414 0.00 2.19225 19.23
0 4 1 2 o 212.640 208.819 180.00 2.19240 0.14
2 1 3 2 o 17368.471 17108.414 0.00 2.19225 9.65
3 1 0 1 o 777.072 763.564 0.00 2.18549 0.88
3 1 0 2 o 799.517 763.564 0.00 2.18549 0.45
2 3 -2 1 o 732.051 662.320 0.00 2.15410 0.77
3 1 -2 1 o 875.099 799.071 180.00 2.15343 0.97
2 3 -2 2 o 655.702 662.320 0.00 2.15410 0.34
3 1 -2 2 o 779.832 799.071 180.00 2.15343 0.43
1 0 -5 1 o 13518.243 14838.413 180.00 2.14298 7.38
2 3 1 1 o 311.420 340.424 180.00 2.14161 0.31
1 0 -5 2 o 13738.862 14838.413 180.00 2.14298 3.73
2 3 1 2 o 322.163 340.424 180.00 2.14161 0.16
3 0 1 1 o 64.088 62.466 180.00 2.13119 0.04
1 4 0 1 o 8055.285 7586.928 0.00 2.12657 8.46
3 0 1 2 o 66.805 62.466 180.00 2.13119 0.02
1 4 0 2 o 7877.607 7586.928 0.00 2.12657 4.12
1 4 -1 1 o 116.739 110.550 180.00 2.10769 0.13
1 4 -1 2 o 113.635 110.550 180.00 2.10769 0.06
1 3 3 1 o 19853.658 19337.576 180.00 2.09609 20.45
1 3 3 2 o 19099.246 19337.576 180.00 2.09609 9.80
1 1 -5 1 o 5464.102 5866.383 180.00 2.08421 5.58
1 1 -5 2 o 5701.787 5866.383 180.00 2.08421 2.90
1 2 4 1 o 12118.653 12193.459 0.00 2.07725 12.32
0 1 5 1 o 6095.242 5993.445 180.00 2.07424 6.02
3 1 1 1 o 6092.733 5969.665 0.00 2.07336 6.14
3 0 -3 1 o 2507.563 2454.276 0.00 2.07289 1.25
1 2 4 2 o 12481.154 12193.459 0.00 2.07725 6.31
0 1 5 2 o 6164.629 5993.445 180.00 2.07424 3.03
3 1 1 2 o 6160.557 5969.665 0.00 2.07336 3.09
3 0 -3 2 o 2536.301 2454.276 0.00 2.07289 0.63
0 4 2 1 o 7555.975 7221.256 180.00 2.06529 7.59
1 4 1 1 o 766.782 725.665 180.00 2.06396 0.81
0 4 2 2 o 7780.374 7221.256 180.00 2.06529 3.88
1 4 1 2 o 793.803 725.665 180.00 2.06396 0.42
2 2 -4 1 o 2825.116 2549.957 180.00 2.04314 2.73
2 2 -4 2 o 2999.639 2549.957 180.00 2.04314 1.44
3 2 -1 1 o 55.222 44.807 0.00 2.03673 0.05
3 2 -1 2 o 62.479 44.807 0.00 2.03673 0.03
3 1 -3 1 o 9475.896 8900.536 0.00 2.01956 9.00
2 2 3 1 o 5121.927 4885.005 0.00 2.01852 4.91
3 1 -3 2 o 9110.282 8900.536 0.00 2.01956 4.31
2 2 3 2 o 5004.644 4885.005 0.00 2.01852 2.39
1 4 -2 1 o 6375.382 6223.001 0.00 2.01340 6.01
3 2 0 1 o 22985.922 22418.629 180.00 2.01324 22.07
1 4 -2 2 o 6644.524 6223.001 0.00 2.01340 3.12
3 2 0 2 o 24033.309 22418.629 180.00 2.01324 11.46
2 3 -3 1 o 1354.454 1055.241 180.00 2.00053 1.28
2 3 -3 2 o 1319.820 1055.241 180.00 2.00053 0.62
0 3 4 1 o 1525.661 1404.800 0.00 1.98866 1.38
3 2 -2 1 o 23236.492 21465.031 180.00 1.98810 21.68
2 3 2 1 o 528.719 497.287 180.00 1.98393 0.46
0 3 4 2 o 1497.358 1404.800 0.00 1.98866 0.67
3 2 -2 2 o 22998.465 21465.031 180.00 1.98810 10.68
2 3 2 2 o 553.647 497.287 180.00 1.98393 0.24
1 3 -4 1 o 4394.379 3877.444 180.00 1.97851 4.12
1 3 -4 2 o 4802.447 3877.444 180.00 1.97851 2.23
1 0 5 1 o 4090.440 3984.554 0.00 1.93911 1.77
1 4 2 1 o 5833.480 5676.767 0.00 1.93906 5.21
2 0 4 1 o 8963.700 8716.295 180.00 1.93581 4.03
1 0 5 2 o 4050.137 3984.554 0.00 1.93911 0.87
1 4 2 2 o 5770.479 5676.767 0.00 1.93906 2.57
1 2 -5 1 o 1463.836 1457.869 180.00 1.93324 1.27
2 0 4 2 o 8488.677 8716.295 180.00 1.93581 1.90
1 2 -5 2 o 1384.141 1457.869 180.00 1.93324 0.60
0 2 5 1 o 3034.850 3241.034 180.00 1.92527 2.56
3 2 1 1 o 2488.202 2680.077 180.00 1.92457 2.24
0 2 5 2 o 2927.238 3241.034 180.00 1.92527 1.23
3 2 1 2 o 2394.042 2680.077 180.00 1.92457 1.07
2 1 -5 1 o 5079.067 5680.885 0.00 1.91830 4.39
2 1 -5 2 o 5350.376 5680.885 0.00 1.91830 2.30
3 1 2 1 o 610.691 632.692 0.00 1.91223 0.52
3 1 2 2 o 642.203 632.692 0.00 1.91223 0.27
1 1 5 1 o 1898.606 2002.651 180.00 1.89524 1.61
0 4 3 1 o 3072.549 3240.690 180.00 1.89512 2.66
2 1 4 1 o 4198.685 4349.299 180.00 1.89217 3.61
1 1 5 2 o 1921.508 2002.651 180.00 1.89524 0.81
0 4 3 2 o 3103.774 3240.690 180.00 1.89512 1.34
2 1 4 2 o 4024.640 4349.299 180.00 1.89217 1.73
3 2 -3 1 o 1135.494 1259.271 0.00 1.88131 1.00
3 2 -3 2 o 1274.260 1259.271 0.00 1.88131 0.55
1 4 -3 1 o 1096.324 1048.172 0.00 1.87036 0.93
2 4 -1 1 o 184.282 174.983 0.00 1.87014 0.19
2 4 0 1 o 3084.894 3046.758 0.00 1.86740 2.50
1 4 -3 2 o 1032.966 1048.172 0.00 1.87036 0.44
2 4 -1 2 o 171.057 174.983 0.00 1.87014 0.09
2 4 0 2 o 2835.585 3046.758 0.00 1.86740 1.15
3 1 -4 1 o 1365.057 1614.985 180.00 1.84959 1.07
3 1 -4 2 o 1002.938 1614.985 180.00 1.84959 0.39
1 3 4 1 o 2.339 7.688 180.00 1.84423 0.01
1 3 4 2 o -0.531 7.688 180.00 1.84423 0.00
2 3 -4 1 o 8052.989 8024.065 0.00 1.82023 6.34
2 4 -2 1 o 4525.968 4618.017 0.00 1.81764 3.53
2 3 -4 2 o 7866.630 8024.065 0.00 1.82023 3.08
3 3 -1 1 o 18999.861 19377.791 0.00 1.81569 14.88
2 4 -2 2 o 4561.281 4618.017 0.00 1.81764 1.77
3 3 -1 2 o 19402.125 19377.791 0.00 1.81569 7.55
2 4 1 1 o 18.617 18.293 180.00 1.81012 0.02
2 4 1 2 o 19.996 18.293 180.00 1.81012 0.01
2 3 3 1 o 21.066 20.155 180.00 1.80276 0.01
3 3 0 1 o 494.657 495.527 0.00 1.79899 0.40
2 2 -5 1 o 4424.679 4454.234 180.00 1.79865 3.37
2 3 3 2 o 19.997 20.155 180.00 1.80276 0.01
3 3 0 2 o 477.970 495.527 0.00 1.79899 0.19
2 2 -5 2 o 4303.679 4454.234 180.00 1.79865 1.63
3 2 2 1 o 4502.732 4660.311 180.00 1.79364 3.35
3 2 2 2 o 4371.869 4660.311 180.00 1.79364 1.62
1 4 3 1 o 571.093 667.207 180.00 1.78238 0.43
3 3 -2 1 o 2217.532 2584.512 180.00 1.78098 1.71
1 2 5 1 o 1107.212 1269.496 0.00 1.77960 0.84
1 4 3 2 o 594.476 667.207 180.00 1.78238 0.22
2 2 4 1 o 1443.738 1610.008 180.00 1.77705 1.11
0 0 6 1 o 1442.740 1602.300 0.00 1.77679 0.54
3 3 -2 2 o 2326.424 2584.512 180.00 1.78098 0.89
1 2 5 2 o 1152.135 1269.496 0.00 1.77960 0.44
2 2 4 2 o 1488.111 1610.008 180.00 1.77705 0.57
0 0 6 2 o 1488.637 1602.300 0.00 1.77679 0.28
3 0 3 1 o 355.451 359.919 180.00 1.76922 0.12
0 5 1 1 o 12585.972 12550.021 0.00 1.76743 9.21
3 0 3 2 o 352.753 359.919 180.00 1.76922 0.06
0 5 1 2 o 11780.709 12550.021 0.00 1.76743 4.29
1 1 -6 1 o 9020.539 9958.640 0.00 1.76179 6.73
1 1 -6 2 o 8216.337 9958.640 0.00 1.76179 3.06
0 1 6 1 o 1741.758 1788.665 0.00 1.74286 1.25
3 2 -4 1 o 1089.481 1146.757 180.00 1.74164 0.78
1 3 -5 1 o 10560.409 11210.585 180.00 1.74122 7.60
0 1 6 2 o 1629.781 1788.665 0.00 1.74286 0.58
3 2 -4 2 o 1042.631 1146.757 180.00 1.74164 0.37
1 3 -5 2 o 10187.189 11210.585 180.00 1.74122 3.65
3 1 3 1 o 502.641 547.472 0.00 1.73571 0.34
0 3 5 1 o 44.256 49.511 180.00 1.73540 0.04
3 3 1 1 o 8960.311 9744.892 0.00 1.73488 6.32
1 5 0 1 o 505.634 541.360 180.00 1.73239 0.36
3 1 3 2 o 515.885 547.472 0.00 1.73571 0.17
0 3 5 2 o 45.816 49.511 180.00 1.73540 0.02
3 3 1 2 o 9190.213 9744.892 0.00 1.73488 3.22
1 5 0 2 o 510.129 541.360 180.00 1.73239 0.18
2 4 -3 1 o 87.693 96.314 0.00 1.72251 0.07
1 5 -1 1 o 10.903 11.954 180.00 1.72213 0.01
2 4 -3 2 o 92.238 96.314 0.00 1.72251 0.04
1 5 -1 2 o 11.512 11.954 180.00 1.72213 0.00
0 4 4 1 o 1421.798 1404.269 180.00 1.71491 0.97
2 4 2 1 o 1447.160 1380.542 0.00 1.71187 0.98
0 4 4 2 o 1480.356 1404.269 180.00 1.71491 0.50
1 4 -4 1 o 5995.096 5701.737 0.00 1.70839 4.19
2 4 2 2 o 1442.338 1380.542 0.00 1.71187 0.49
1 4 -4 2 o 5833.482 5701.737 0.00 1.70839 2.03
3 0 -5 1 o 119.124 116.519 0.00 1.70352 0.04
3 3 -3 1 o 5158.158 5035.776 0.00 1.70300 3.50
3 0 -5 2 o 123.024 116.519 0.00 1.70352 0.02
2 0 -6 1 o 2017.882 1905.555 180.00 1.69896 0.68
3 3 -3 2 o 5338.901 5035.776 0.00 1.70300 1.80
0 5 2 1 o 5364.435 5047.496 0.00 1.69877 3.75
4 0 -2 1 o 3369.403 3180.656 0.00 1.69832 1.08
1 5 1 1 o 1287.718 1210.446 180.00 1.69804 0.88
2 0 -6 2 o 2010.392 1905.555 180.00 1.69896 0.34
0 5 2 2 o 5335.567 5047.496 0.00 1.69877 1.86
4 0 -2 2 o 3345.013 3180.656 0.00 1.69832 0.54
1 5 1 2 o 1276.951 1210.446 180.00 1.69804 0.43
4 0 0 1 o 14858.141 13711.393 0.00 1.69015 5.00
4 0 0 2 o 15380.360 13711.393 0.00 1.69015 2.57
4 1 -1 1 o 2503.094 2230.230 180.00 1.68540 1.66
4 1 -1 2 o 2562.525 2230.230 180.00 1.68540 0.84
3 1 -5 1 o 468.507 457.397 0.00 1.67355 0.29
1 5 -2 1 o 193.945 210.371 180.00 1.66954 0.13
3 1 -5 2 o 423.055 457.397 0.00 1.67355 0.13
2 1 -6 1 o 30.734 34.185 0.00 1.66923 0.02
4 1 -2 1 o 1.687 1.831 180.00 1.66862 0.00
1 2 -6 1 o 5780.447 6547.753 0.00 1.66775 3.84
1 5 -2 2 o 179.138 210.371 180.00 1.66954 0.06
2 1 -6 2 o 28.155 34.185 0.00 1.66923 0.01
4 1 -2 2 o 1.619 1.831 180.00 1.66862 0.00
1 2 -6 2 o 5699.399 6547.753 0.00 1.66775 1.88
4 1 0 1 o 284.048 290.934 0.00 1.66087 0.19
4 1 0 2 o 300.294 290.934 0.00 1.66087 0.10
0 2 6 1 o 1609.828 1635.006 0.00 1.65166 1.07
2 1 5 1 o 8829.935 8279.613 0.00 1.64815 5.64
0 2 6 2 o 1751.782 1635.006 0.00 1.65166 0.58
3 2 3 1 o 98.264 94.423 180.00 1.64557 0.06
2 1 5 2 o 8240.258 8279.613 0.00 1.64815 2.62
3 2 3 2 o 86.723 94.423 180.00 1.64557 0.03
2 3 -5 1 o 2341.218 2585.871 180.00 1.64095 1.53
3 3 2 1 o 302.408 323.399 0.00 1.63714 0.21
2 3 -5 2 o 2444.045 2585.871 180.00 1.64095 0.79
3 3 2 2 o 329.638 323.399 0.00 1.63714 0.11
1 3 5 1 o 2339.930 2167.878 180.00 1.62645 1.42
1 5 2 1 o 1982.153 1833.739 0.00 1.62642 1.21
2 3 4 1 o 2991.721 2675.121 180.00 1.62450 1.87
1 4 4 2 o 45.832 29.364 0.00 1.61969 0.02
1 3 5 2 o 2472.292 2167.878 180.00 1.62645 0.74
1 5 2 2 o 2095.125 1833.739 0.00 1.62642 0.64
1 1 6 1 o 836.040 734.920 180.00 1.62220 0.49
4 1 -3 1 o 152.610 89.133 180.00 1.61400 0.11
2 3 4 2 o 3138.657 2675.121 180.00 1.62450 0.97
1 4 4 1 o 37.213 29.364 0.00 1.61969 0.03
1 1 6 2 o 895.635 734.920 180.00 1.62220 0.26
4 1 -3 2 o 167.234 89.133 180.00 1.61400 0.06
2 4 -4 1 o 5432.731 4629.429 0.00 1.60336 3.30
4 2 -1 1 o 39.173 34.646 0.00 1.60252 0.02
3 4 -1 1 o 215.923 195.764 180.00 1.60026 0.13
0 5 3 1 o 8687.446 7874.158 0.00 1.60023 5.15
4 1 1 1 o 16543.127 14997.896 180.00 1.60006 9.98
2 4 -4 2 o 5070.066 4629.429 0.00 1.60336 1.54
4 2 -1 2 o 37.280 34.646 0.00 1.60252 0.01
3 3 -4 1 o 0.259 0.226 0.00 1.59732 0.00
3 4 -1 2 o 209.074 195.764 180.00 1.60026 0.06
0 5 3 2 o 8412.477 7874.158 0.00 1.60023 2.48
4 1 1 2 o 16036.148 14997.896 180.00 1.60006 4.82
3 3 -4 2 o 0.257 0.226 0.00 1.59732 0.00
3 2 -5 1 o 534.012 497.557 0.00 1.59232 0.31
2 4 3 1 o 15.488 13.457 180.00 1.59138 0.02
3 4 0 1 o 3485.577 3218.285 180.00 1.58878 2.06
2 2 -6 1 o 141.221 128.992 0.00 1.58859 0.09
3 2 -5 2 o 536.751 497.557 0.00 1.59232 0.15
4 2 -2 1 o 2940.846 2729.125 0.00 1.58807 1.69
2 4 3 2 o 15.378 13.457 180.00 1.59138 0.01
1 5 -3 1 o 1909.877 1811.582 180.00 1.58524 1.15
2 5 -1 1 o 8599.904 8180.433 180.00 1.58510 5.03
3 4 0 2 o 3375.105 3218.285 180.00 1.58878 0.99
2 2 -6 2 o 135.865 128.992 0.00 1.58859 0.05
4 2 -2 2 o 2834.268 2729.125 0.00 1.58807 0.81
2 5 0 1 o 1720.798 1667.780 180.00 1.58343 1.04
4 2 0 1 o 2005.589 1979.398 0.00 1.58138 1.18
1 5 -3 2 o 1835.411 1811.582 180.00 1.58524 0.55
2 5 -1 2 o 8280.201 8180.433 180.00 1.58510 2.41
2 5 0 2 o 1682.133 1667.780 180.00 1.58343 0.51
4 2 0 2 o 1995.982 1979.398 0.00 1.58138 0.59
3 4 -2 1 o 2974.785 2949.625 180.00 1.57634 1.72
3 4 -2 2 o 3036.457 2949.625 180.00 1.57634 0.87
2 2 5 1 o 11310.339 10918.035 0.00 1.57039 6.60
2 2 5 2 o 10702.486 10918.035 0.00 1.57039 3.11
3 1 4 1 o 195.603 203.072 0.00 1.56560 0.10
3 1 4 2 o 178.282 203.072 0.00 1.56560 0.05
4 0 -4 1 o 8011.524 9451.496 0.00 1.55467 2.21
2 5 -2 1 o 1288.061 1500.436 180.00 1.55275 0.78
4 0 -4 2 o 8461.298 9451.496 0.00 1.55467 1.16
2 5 -2 2 o 1375.921 1500.436 180.00 1.55275 0.41
1 4 -5 1 o 2953.497 3192.273 0.00 1.54857 1.69
2 5 1 1 o 7776.348 8336.869 180.00 1.54806 4.33
1 2 6 1 o 2008.991 2148.057 0.00 1.54789 1.10
1 4 -5 2 o 3013.410 3192.273 0.00 1.54857 0.86
0 4 5 1 o 450.856 475.911 180.00 1.54447 0.24
1 0 -7 1 o 10402.539 11024.957 180.00 1.54434 2.94
2 5 1 2 o 7872.614 8336.869 180.00 1.54806 2.18
1 2 6 2 o 2029.293 2148.057 0.00 1.54789 0.55
3 4 1 1 o 229.542 244.491 180.00 1.54411 0.14
_reflns_number_total             373
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              5
_reflns_limit_l_min              -7
_reflns_limit_l_max              7
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         6.860

_vrf_RADNT01_X1_publ             
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: Radiation type is given in a loop, it is modeled as a
mixture of CuKa-1 and CuKa-2 radiation.
;
_vrf_PLAT731_X1_publ             
;
PROBLEM: Bond Calc 0.860(17), Rep 0.860(2) ...... 8.50 su-Ra
RESPONSE: The checkcif routine neglects the co-variance matrix and the
restraints employed. These have been accounted for in our calculations.
;
_vrf_PLAT732_X1_publ             
;
PROBLEM: Angle Calc 176.5(16), Rep 176.62(18) ...... 8.89 su-Ra
RESPONSE: The checkcif routine neglects the co-variance matrix and the
restraints employed. These have been accounted for in our calculations.
;

data_R1
_database_code_depnum_ccdc_archive 'CCDC 792745'
#TrackingRef 'deposit.cif'

_pd_block_id                     
2009-10-30T15:17|R1|Laszlo_Fabian|Philips_Xpert_Pro

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2009-10-30T15:17
_audit_author_name               'Laszlo Fabian'
_audit_update_record             
; 2009-10-30T15:17 Initial CIF as created by GSAS2CIF
;

_refine_special_details          
;
Common isotropic displacement parameters were used for all heavy atoms
of the cyanoguanidine ligand. The Uiso values of H atoms were constrained
to be 1.2 times the Uiso values of the heavy atoms they are bound to.
Bond length and bond angle restraints were applied for cyanoguanidine,
based on values taken from the CSD entry PEYGAC. A planar group restraints
was applied for the N=C(NH2)2 fragment.
;

_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      sigma
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    1

_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               0
_pd_prep_pressure                100
_pd_prep_temperature             298

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     64
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_number_restraints     25
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     'fine powder'

_chemical_name_systematic        
; ?
;
_chemical_name_common            complex12
_chemical_formula_moiety         'C4 H8 Cd Cl2 N8'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  '-P 2yn'

_exptl_crystal_F_000             340
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_cell_measurement_temperature    298

_cell_special_details            
;
from Rietveld refinement
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    DASH

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

# 8. Phase information from GSAS

_pd_phase_name                   complex12
_cell_length_a                   3.76924(14)
_cell_length_b                   8.46664(23)
_cell_length_c                   17.1444(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 95.185(4)
_cell_angle_gamma                90.0
_cell_volume                     544.888(35)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x+1/2,-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
Cd Cd1 0.5 0.5 0.5 1.0 Uiso 0.0438(14) 2
Cl Cl2 0.0072(21) 0.2867(4) 0.52152(34) 1.0 Uiso 0.0453(22) 4
N N3 0.5796(32) 0.5608(13) 0.6401(5) 1.0 Uiso 0.0514(30) 4
C C4 0.6927(18) 0.4966(12) 0.6960(4) 1.0 Uiso 0.0514(30) 4
N N5 0.7817(24) 0.4346(10) 0.7639(5) 1.0 Uiso 0.0514(30) 4
C C6 1.0063(26) 0.5100(9) 0.8157(4) 1.0 Uiso 0.0514(30) 4
N N7 1.1158(26) 0.4315(10) 0.8797(4) 1.0 Uiso 0.0514(30) 4
N N8 1.1118(31) 0.6551(9) 0.8064(5) 1.0 Uiso 0.0514(30) 4
H H9 1.264(4) 0.4745(19) 0.9146(7) 1.0 Uiso 0.062(4) 4
H H10 1.043(5) 0.3367(14) 0.8863(6) 1.0 Uiso 0.062(4) 4
H H11 1.259(5) 0.6982(15) 0.8413(8) 1.0 Uiso 0.062(4) 4
H H12 1.037(5) 0.7069(11) 0.7650(8) 1.0 Uiso 0.062(4) 4

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 H8 Cd Cl2 N8'
_chemical_formula_weight         351.48
_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
Cd1 Cl2 2.640(6) . 1_555 N
Cd1 Cl2 2.632(6) . 1_655 N
Cd1 N3 2.448(10) . 1_555 N
N3 C4 1.1503(28) . 1_555 N
C4 N5 1.2933(28) . 1_555 N
N5 C6 1.3326(28) . 1_555 N
C6 N7 1.3170(28) . 1_555 N
C6 N8 1.3051(28) . 1_555 N
N7 H9 0.8601(15) . 1_555 N
N7 H10 0.8598(15) . 1_555 N
N8 H11 0.8599(15) . 1_555 N
N8 H12 0.8600(15) . 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
Cl2 Cd1 Cl2 91.28(11) 1_555 . 1_655 N
Cl2 Cd1 Cl2 88.72(11) 1_555 . -1_566 N
Cl2 Cd1 Cl2 179.9657 1_555 . -1_666 N
Cl2 Cd1 N3 91.84(29) 1_555 . 1_555 N
Cl2 Cd1 N3 88.16(29) 1_555 . -1_666 N
Cl2 Cd1 Cl2 180.0 1_655 . -1_566 N
Cl2 Cd1 N3 89.07(29) 1_655 . 1_555 N
Cl2 Cd1 N3 90.93(29) 1_655 . -1_666 N
N3 Cd1 N3 180.0 1_555 . -1_666 N
Cd1 Cl2 Cd1 91.28(11) 1_455 . 1_555 N
Cd1 N3 C4 136.2(7) 1_555 . 1_555 N
N3 C4 N5 171.39(24) 1_555 . 1_555 N
C4 N5 C6 120.18(13) 1_555 . 1_555 N
N5 C6 N7 116.48(21) 1_555 . 1_555 N
N5 C6 N8 123.5(4) 1_555 . 1_555 N
N7 C6 N8 120.02(34) 1_555 . 1_555 N
C6 N7 H9 120.00(26) 1_555 . 1_555 N
C6 N7 H10 120.0(5) 1_555 . 1_555 N
H9 N7 H10 120.0(4) 1_555 . 1_555 N
C6 N8 H11 120.0(4) 1_555 . 1_555 N
C6 N8 H12 120.00(35) 1_555 . 1_555 N
H11 N8 H12 120.0(4) 1_555 . 1_555 N

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

_exptl_special_details           
; ?
;

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

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

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      298
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              ?
_diffrn_measurement_device_type  'Philips XPert Pro'
_diffrn_detector                 RTMS
_diffrn_detector_type            XCelerator

_pd_meas_scan_method             step

_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     none

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

_diffrn_radiation_monochromator  'Ni filter'

# 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              reflection
_pd_spec_shape                   flat_sheet

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
Cd 2.0 0.000 0.000 19.2214 0.59460 17.6444 6.90890 4.46100 24.7008 1.60290
87.4825 5.06940 International_Tables_Vol_C
Cl 4.0 0.000 0.000 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550
47.7784 -9.5574 International_Tables_Vol_C
N 16.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 8.0 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
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.678

loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
_diffrn_radiation_wavelength_id
1.540600 1.000 K\a~1~ 1
1.544400 0.500 K\a~2~ 2
_pd_proc_ls_prof_R_factor        0.0332
_pd_proc_ls_prof_wR_factor       0.0432
_pd_proc_ls_prof_wR_expected     0.0335
_refine_ls_R_Fsqd_factor         0.04118

_pd_proc_ls_background_function  
; GSAS Background function number 1 with 12 terms.
Shifted Chebyshev function of 1st kind
1: 743.502 2: -748.052 3: 328.325 4: -106.142
5: 22.1998 6: 2.99211 7: -22.0011 8: 24.7328
9: -16.8724 10: 3.12562 11: -0.104129 12: 0.660493
;

_exptl_absorpt_process_details   
; GSAS Absorption/surface roughness correction: function number 3
Surface roughness abs. correction (Suortti)
Terms = 0.10000E-02 0.73955E-01
Correction is not refined.
;
_exptl_absorpt_correction_T_min  0.47498
_exptl_absorpt_correction_T_max  0.94031
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000
_pd_proc_ls_pref_orient_corr     
; March-Dollase
AXIS 1 Ratio= 0.93805 h= 0.000 k= 1.000 l= 0.000
Prefered orientation correction range: Min= 0.90853, Max= 1.21149
;

_pd_proc_ls_profile_function     
;
CW Profile function number 3 with 19 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
#1(GU) = 133.662 #2(GV) = 0.000 #3(GW) = 0.000
#4(GP) = 0.000 #5(LX) = 5.671 #6(LY) = 45.323
#7(S/L) = 0.0133 #8(H/L) = 0.0275
#9(trns) = 0.00 #10(shft)= -4.7132
#11(stec)= 0.00 #12(ptec)= 0.00 #13(sfec)= 0.00
#14(L11) = -1.151 #15(L22) = -0.707 #16(L33) = -0.149
#17(L12) = 1.096 #18(L13) = -0.091 #19(L23) = -0.031
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           2009-10-30T15:17:08
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        4.002
_pd_meas_2theta_range_max        59.962
_pd_meas_2theta_range_inc        0.02
_pd_proc_2theta_range_min        4.002
_pd_proc_2theta_range_max        59.962
_pd_proc_2theta_range_inc        0.02

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
5822.0 0.0 91.18420 .
5852.0 0.0 112.45080 .
5700.0 0.0 133.53273 .
5776.0 0.0 154.43076 .
5685.0 0.0 175.14584 .
5700.0 0.0 195.67905 .
5730.0 0.0 216.03174 .
5595.0 0.0 236.20512 .
5610.0 0.0 256.20065 .
5476.0 0.0 276.01779 .
5685.0 0.0 295.65967 .
5373.0 0.0 315.12680 .
5446.0 0.0 334.42014 .
5329.0 0.0 353.54056 .
5417.0 0.0 372.48972 .
5358.0 0.0 391.26749 .
5242.0 0.0 409.87708 .
5184.0 0.0 428.31815 .
5227.0 0.0 446.59164 .
4956.0 0.0 464.69928 .
5041.0 0.0 482.64191 .
4998.0 0.0 500.42053 .
4928.0 0.0 518.03577 .
4928.0 0.0 535.48944 .
4858.0 0.0 552.78308 .
4775.0 0.0 569.91614 .
4692.0 0.0 586.89087 .
4816.0 0.0 603.70728 .
4665.0 0.0 620.36737 .
4679.0 0.0 636.87195 .
4556.0 0.0 653.22162 .
4502.0 0.0 669.41730 .
4502.0 0.0 685.46118 .
4422.0 0.0 701.35272 .
4422.0 0.0 717.09406 .
4343.0 0.0 732.68530 .
4330.0 0.0 748.12848 .
4316.0 0.0 763.42328 .
4330.0 0.0 778.57190 .
4199.0 0.0 793.57477 .
4277.0 0.0 808.43280 .
4160.0 0.0 823.14679 .
4045.0 0.0 837.71771 .
4147.0 0.0 852.14734 .
4122.0 0.0 866.43573 .
4020.0 0.0 880.58392 .
3956.0 0.0 894.59308 .
4032.0 0.0 908.46436 .
4032.0 0.0 922.19824 .
3770.0 0.0 935.79572 .
3894.0 0.0 949.25775 .
3856.0 0.0 962.58539 .
3844.0 0.0 975.77844 .
3819.0 0.0 988.84015 .
3733.0 0.0 1001.76953 .
3770.0 0.0 1014.56781 .
3697.0 0.0 1027.23596 .
3684.0 0.0 1039.77490 .
3782.0 0.0 1052.18591 .
3624.0 0.0 1064.46887 .
3636.0 0.0 1076.62598 .
3733.0 0.0 1088.65710 .
3564.0 0.0 1100.56360 .
3576.0 0.0 1112.34534 .
3552.0 0.0 1124.00464 .
3434.0 0.0 1135.54102 .
3528.0 0.0 1146.95654 .
3552.0 0.0 1158.25073 .
3422.0 0.0 1169.42542 .
3422.0 0.0 1180.48132 .
3540.0 0.0 1191.41870 .
3481.0 0.0 1202.23877 .
3399.0 0.0 1212.94263 .
3399.0 0.0 1223.53015 .
3352.0 0.0 1234.00378 .
3352.0 0.0 1244.36194 .
3272.0 0.0 1254.60693 .
3306.0 0.0 1264.73999 .
3295.0 0.0 1274.76086 .
3295.0 0.0 1284.67102 .
3226.0 0.0 1294.47009 .
3249.0 0.0 1304.16040 .
3215.0 0.0 1313.74182 .
3181.0 0.0 1323.21521 .
3170.0 0.0 1332.58118 .
3204.0 0.0 1341.84131 .
3170.0 0.0 1350.99573 .
3069.0 0.0 1360.04431 .
3091.0 0.0 1368.98962 .
3204.0 0.0 1377.83118 .
3147.0 0.0 1386.56970 .
3025.0 0.0 1395.20642 .
3091.0 0.0 1403.74182 .
3058.0 0.0 1412.17688 .
3091.0 0.0 1420.51172 .
2948.0 0.0 1428.74805 .
3025.0 0.0 1436.88525 .
2992.0 0.0 1444.92444 .
2894.0 0.0 1452.86731 .
3036.0 0.0 1460.71387 .
2981.0 0.0 1468.46484 .
2992.0 0.0 1476.12024 .
2905.0 0.0 1483.68176 .
2884.0 0.0 1491.15002 .
2905.0 0.0 1498.52405 .
2938.0 0.0 1505.80701 .
2894.0 0.0 1512.99817 .
2862.0 0.0 1520.09827 .
2767.0 0.0 1527.10852 .
2830.0 0.0 1534.02869 .
2884.0 0.0 1540.85999 .
2798.0 0.0 1547.60352 .
2756.0 0.0 1554.25891 .
2746.0 0.0 1560.82727 .
2798.0 0.0 1567.30945 .
2673.0 0.0 1573.70593 .
2746.0 0.0 1580.01709 .
2714.0 0.0 1586.24414 .
2746.0 0.0 1592.38745 .
2725.0 0.0 1598.44727 .
2663.0 0.0 1604.42407 .
2704.0 0.0 1610.31958 .
2611.0 0.0 1616.13318 .
2683.0 0.0 1621.86633 .
2632.0 0.0 1627.51990 .
2673.0 0.0 1633.09290 .
2570.0 0.0 1638.58740 .
2632.0 0.0 1644.00354 .
2540.0 0.0 1649.34180 .
2642.0 0.0 1654.60303 .
2570.0 0.0 1659.78748 .
2570.0 0.0 1664.89563 .
2540.0 0.0 1669.92883 .
2520.0 0.0 1674.88696 .
2673.0 0.0 1679.77063 .
2510.0 0.0 1684.58057 .
2570.0 0.0 1689.31738 .
2490.0 0.0 1693.98193 .
2480.0 0.0 1698.57410 .
2480.0 0.0 1703.09436 .
2450.0 0.0 1707.54407 .
2450.0 0.0 1711.92334 .
2470.0 0.0 1716.23267 .
2560.0 0.0 1720.47290 .
2391.0 0.0 1724.64368 .
2440.0 0.0 1728.74683 .
2421.0 0.0 1732.78223 .
2421.0 0.0 1736.75049 .
2401.0 0.0 1740.65137 .
2323.0 0.0 1744.48706 .
2401.0 0.0 1748.25623 .
2352.0 0.0 1751.96045 .
2362.0 0.0 1755.60034 .
2391.0 0.0 1759.17639 .
2352.0 0.0 1762.68860 .
2401.0 0.0 1766.13696 .
2411.0 0.0 1769.52319 .
2372.0 0.0 1772.84778 .
2275.0 0.0 1776.11035 .
2285.0 0.0 1779.31165 .
2256.0 0.0 1782.45300 .
2294.0 0.0 1785.53357 .
2304.0 0.0 1788.55469 .
2266.0 0.0 1791.51672 .
2275.0 0.0 1794.41956 .
2256.0 0.0 1797.26477 .
2275.0 0.0 1800.05261 .
2209.0 0.0 1802.78223 .
2144.0 0.0 1805.45557 .
2181.0 0.0 1808.07214 .
2237.0 0.0 1810.63281 .
2218.0 0.0 1813.13879 .
2172.0 0.0 1815.58887 .
2190.0 0.0 1817.98474 .
2172.0 0.0 1820.32715 .
2134.0 0.0 1822.61475 .
2098.0 0.0 1824.84985 .
2134.0 0.0 1827.03223 .
2134.0 0.0 1829.16223 .
2172.0 0.0 1831.23975 .
2200.0 0.0 1833.26648 .
2088.0 0.0 1835.24182 .
2070.0 0.0 1837.16711 .
2134.0 0.0 1839.04187 .
2070.0 0.0 1840.86694 .
2134.0 0.0 1842.64270 .
2134.0 0.0 1844.36951 .
2070.0 0.0 1846.04773 .
2172.0 0.0 1847.67798 .
2098.0 0.0 1849.26025 .
2043.0 0.0 1850.79565 .
2025.0 0.0 1852.28406 .
2052.0 0.0 1853.72595 .
1989.0 0.0 1855.12183 .
2016.0 0.0 1856.47205 .
1989.0 0.0 1857.77698 .
2034.0 0.0 1859.03699 .
2007.0 0.0 1860.25269 .
1998.0 0.0 1861.42395 .
2025.0 0.0 1862.55164 .
2016.0 0.0 1863.63635 .
1971.0 0.0 1864.67773 .
1918.0 0.0 1865.67651 .
1998.0 0.0 1866.63281 .
2061.0 0.0 1867.54797 .
1962.0 0.0 1868.42102 .
1998.0 0.0 1869.25378 .
2007.0 0.0 1870.04504 .
1927.0 0.0 1870.79639 .
1945.0 0.0 1871.50732 .
1910.0 0.0 1872.17896 .
1980.0 0.0 1872.81140 .
1918.0 0.0 1873.40466 .
1918.0 0.0 1873.95923 .
1936.0 0.0 1874.47620 .
1832.0 0.0 1874.95447 .
1849.0 0.0 1875.39563 .
1927.0 0.0 1875.79968 .
1962.0 0.0 1876.16663 .
1918.0 0.0 1876.49719 .
1910.0 0.0 1876.79138 .
1971.0 0.0 1877.04993 .
1971.0 0.0 1877.27283 .
1892.0 0.0 1877.46082 .
1945.0 0.0 1877.61389 .
1858.0 0.000538 1877.73206 1877.73230
1918.0 0.000521 1877.81628 1877.81677
1918.0 0.000521 1877.86682 1877.86707
1927.0 0.000519 1877.88367 1877.88379
1884.0 0.000531 1877.86731 1877.86707
1901.0 0.000526 1877.81775 1877.81799
1866.0 0.000536 1877.73596 1877.73596
1815.0 0.000551 1877.62158 1877.62146
1823.0 0.000549 1877.47534 1877.47534
1884.0 0.000531 1877.29736 1877.29712
1849.0 0.000541 1877.08801 1877.08789
1936.0 0.000517 1876.84753 1876.84729
1866.0 0.000536 1876.57666 1876.57629
1936.0 0.000517 1876.27478 1876.27441
1892.0 0.000529 1875.94299 1875.94275
1927.0 0.000519 1875.58118 1875.58093
1884.0 0.000531 1875.19006 1875.18958
1901.0 0.000526 1874.76941 1874.76904
1901.0 0.000526 1874.32007 1874.31946
1901.0 0.000526 1873.84180 1873.84094
1866.0 0.000536 1873.33484 1873.33435
1884.0 0.000531 1872.80005 1872.79932
1849.0 0.000541 1872.23718 1872.23669
1866.0 0.000536 1871.64697 1871.64624
1892.0 0.000529 1871.02942 1871.02856
1884.0 0.000531 1870.38464 1870.38391
1884.0 0.000531 1869.71326 1869.71252
1884.0 0.000531 1869.01538 1869.01453
1866.0 0.000536 1868.29150 1868.29065
1892.0 0.000529 1867.54126 1867.54053
1875.0 0.000533 1866.76538 1866.76453
1858.0 0.000538 1865.96460 1865.96350
1901.0 0.000526 1865.13818 1865.13708
1849.0 0.000541 1864.28711 1864.28613
1866.0 0.000536 1863.41138 1863.41052
1901.0 0.000526 1862.51123 1862.51025
1798.0 0.000556 1861.58667 1861.58582
1832.0 0.000546 1860.63904 1863.39160
1892.0 0.000529 1859.66724 1863.88208
1840.0 0.000543 1858.67224 1863.04688
1832.0 0.000546 1857.65430 1862.19751
1866.0 0.000536 1856.61328 1861.33569
1884.0 0.000531 1855.54980 1860.46216
1954.0 0.000512 1854.46399 1859.57776
1832.0 0.000546 1853.35596 1858.68396
1892.0 0.000529 1852.22607 1857.78259
1910.0 0.000524 1851.07483 1856.87390
1875.0 0.000533 1849.90137 1855.96045
1892.0 0.000529 1848.70752 1855.04407
1849.0 0.000541 1847.49280 1854.12598
1901.0 0.000526 1846.25720 1853.20923
1815.0 0.000551 1845.00085 1852.29480
1884.0 0.000531 1843.72473 1851.38708
1832.0 0.000546 1842.42834 1850.48767
1798.0 0.000556 1841.11255 1849.60071
1866.0 0.000536 1839.77673 1848.72949
1849.0 0.000541 1838.42163 1847.87817
1858.0 0.000538 1837.04736 1847.05237
1849.0 0.000541 1835.65466 1846.25696
1798.0 0.000556 1834.24329 1845.49878
1849.0 0.000541 1832.81335 1844.78479
1840.0 0.000543 1831.36487 1844.12439
1815.0 0.000551 1829.89880 1843.52698
1849.0 0.000541 1828.41467 1843.00537
1866.0 0.000536 1826.91321 1842.57312
1823.0 0.000549 1825.39429 1842.24792
1823.0 0.000549 1823.85803 1842.04944
1849.0 0.000541 1822.30481 1842.00378
1823.0 0.000549 1820.73511 1842.14124
1832.0 0.000546 1819.14893 1842.50049
1875.0 0.000533 1817.54602 1843.12927
1858.0 0.000538 1815.92725 1844.08948
1849.0 0.000541 1814.29236 1845.46045
1884.0 0.000531 1812.64185 1847.34802
1823.0 0.000549 1810.97559 1849.89368
1875.0 0.000533 1809.29443 1853.29407
1840.0 0.000543 1807.59753 1857.83167
1901.0 0.000526 1805.88599 1863.92529
1910.0 0.000524 1804.15979 1872.24451
1832.0 0.000546 1802.41882 1883.98035
1918.0 0.000521 1800.66333 1901.54163
2034.0 0.000492 1798.89404 1929.74988
1954.0 0.000512 1797.11035 1976.10645
2007.0 0.000498 1795.31299 2041.73438
2043.0 0.000489 1793.50183 2116.92285
2116.0 0.000473 1791.67773 2226.99951
2218.0 0.000451 1789.83948 2367.37573
2237.0 0.000447 1787.98865 2506.19434
2401.0 0.000416 1786.12488 2703.78247
2694.0 0.000371 1784.24866 2925.08398
3003.0 0.0003330 1782.35913 3203.40845
3387.0 0.0002952 1780.45776 3556.33472
3944.0 0.0002535 1778.54382 3976.38135
4382.0 0.0002282 1776.61804 4440.50488
4692.0 0.0002131 1774.67993 4757.61279
4529.0 0.0002208 1772.73059 4518.47266
3832.0 0.0002610 1770.76965 3763.36548
2948.0 0.0003392 1768.79712 2982.36401
2440.0 0.000410 1766.81311 2477.48926
2125.0 0.000471 1764.81860 2213.61084
1892.0 0.000529 1762.81323 2074.52612
1945.0 0.000514 1760.79663 1993.32422
1849.0 0.000541 1758.76953 1940.73804
1866.0 0.000536 1756.73230 1904.18970
1927.0 0.000519 1754.68469 1877.52942
1849.0 0.000541 1752.62708 1857.33948
1858.0 0.000538 1750.55945 1841.56995
1875.0 0.000533 1748.48193 1828.92969
1806.0 0.000554 1746.39453 1818.57166
1840.0 0.000543 1744.29785 1809.92188
1815.0 0.000551 1742.19214 1802.58069
1866.0 0.000536 1740.07703 1796.26270
1815.0 0.000551 1737.95276 1790.76074
1772.0 0.000564 1735.81995 1785.92188
1789.0 0.000559 1733.67786 1781.63135
1806.0 0.000554 1731.52747 1777.80225
1731.0 0.000578 1729.36865 1774.36938
1731.0 0.000578 1727.20142 1771.28247
1764.0 0.000567 1725.02612 1768.50476
1832.0 0.000546 1722.84229 1766.00732
1772.0 0.000564 1720.65149 1763.77173
1756.0 0.000569 1718.45227 1761.78333
1772.0 0.000564 1716.24536 1760.03601
1764.0 0.000567 1714.03125 1758.52637
1772.0 0.000564 1711.80994 1757.25842
1689.0 0.000592 1709.58105 1756.23914
1823.0 0.000549 1707.34534 1755.48193
1608.0 0.000622 1705.10278 1755.00391
1673.0 0.000598 1702.85303 1754.82935
1731.0 0.000578 1700.59668 1754.98877
1772.0 0.000564 1698.33386 1755.52124
1756.0 0.000569 1696.06458 1756.47375
1781.0 0.000561 1693.78918 1757.90686
1781.0 0.000561 1691.50745 1759.89380
1764.0 0.000567 1689.21960 1762.52722
1781.0 0.000561 1686.92603 1765.92212
1789.0 0.000559 1684.62634 1770.22583
1815.0 0.000551 1682.32092 1775.62427
1798.0 0.000556 1680.01050 1782.36060
1840.0 0.000543 1677.69409 1790.75330
1858.0 0.000538 1675.37256 1801.22974
1901.0 0.000526 1673.04565 1814.37695
1954.0 0.000512 1670.71387 1831.02173
1989.0 0.000503 1668.37720 1852.37268
1989.0 0.000503 1666.03516 1880.27710
2079.0 0.000481 1663.68872 1917.78723
2025.0 0.000494 1661.33765 1970.78857
2190.0 0.000457 1658.98206 2052.57495
2314.0 0.000432 1656.62183 2190.67480
2490.0 0.000402 1654.25769 2420.77832
2642.0 0.000379 1651.88904 2724.07983
3047.0 0.0003282 1649.51660 3135.45068
3318.0 0.0003014 1647.14014 3721.44189
3982.0 0.0002511 1644.75964 4328.96729
4692.0 0.0002131 1642.37512 5211.12109
5837.0 0.0001713 1639.98755 6169.47412
7379.0 0.0001355 1637.59607 7521.99951
9254.0 0.0001081 1635.20129 9128.66602
11109.0 0.0000900 1632.80286 11215.82227
12611.0 0.0000793 1630.40125 12913.83008
12232.0 0.0000818 1627.99670 12680.73242
10140.0 0.0000986 1625.58887 9924.57031
6906.0 0.0001448 1623.17834 6683.50000
4516.0 0.0002214 1620.76501 4378.40674
3114.0 0.0003211 1618.34851 3216.03003
2550.0 0.000392 1615.92957 2660.06689
2228.0 0.000449 1613.50806 2361.64526
2134.0 0.000469 1611.08398 2177.43213
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1901.0 0.000526 1606.22876 1964.95508
1858.0 0.000538 1603.79810 1899.57971
1832.0 0.000546 1601.36523 1849.59192
1840.0 0.000543 1598.93005 1810.32227
1764.0 0.000567 1596.49329 1778.75415
1772.0 0.000564 1594.05432 1752.86670
1714.0 0.000583 1591.61401 1731.26392
1781.0 0.000561 1589.17200 1712.95544
1714.0 0.000583 1586.72815 1697.22192
1722.0 0.000581 1584.28296 1683.53186
1689.0 0.000592 1581.83630 1671.48364
1739.0 0.000575 1579.38843 1660.77136
1665.0 0.000601 1576.93933 1651.15613
1706.0 0.000586 1574.48901 1642.45081
1681.0 0.000595 1572.03748 1634.50732
1706.0 0.000586 1569.58533 1627.20544
1681.0 0.000595 1567.13184 1620.44836
1648.0 0.000607 1564.67761 1614.15771
1665.0 0.000601 1562.22266 1608.26709
1624.0 0.000616 1559.76746 1602.72314
1673.0 0.000598 1557.31079 1597.48010
1632.0 0.000613 1554.85449 1592.50037
1616.0 0.000619 1552.39697 1587.75110
1624.0 0.000616 1549.93958 1583.20557
1592.0 0.000628 1547.48169 1578.83997
1568.0 0.000638 1545.02368 1574.63367
1560.0 0.000641 1542.56555 1570.57007
1560.0 0.000641 1540.10706 1566.63367
1576.0 0.000635 1537.64893 1562.81177
1600.0 0.000625 1535.19080 1559.09265
1584.0 0.000631 1532.73267 1555.46631
1537.0 0.000651 1530.27478 1551.92395
1568.0 0.000638 1527.81702 1548.45801
1576.0 0.000635 1525.35974 1545.06116
1576.0 0.000635 1522.90295 1541.72754
1608.0 0.000622 1520.44678 1538.45178
1608.0 0.000622 1517.99097 1535.22900
1544.0 0.000648 1515.53540 1532.05481
1608.0 0.000622 1513.08118 1528.92566
1576.0 0.000635 1510.62683 1525.83765
1537.0 0.000651 1508.17407 1522.78796
1537.0 0.000651 1505.72168 1519.77344
1568.0 0.000638 1503.27087 1516.79175
1552.0 0.000644 1500.82031 1513.84058
1529.0 0.000654 1498.37109 1510.91785
1576.0 0.000635 1495.92285 1508.02148
1513.0 0.000661 1493.47620 1505.15027
1513.0 0.000661 1491.03027 1494.90601
1560.0 0.000641 1488.58582 1488.58472
1529.0 0.000654 1486.14270 1486.14172
1552.0 0.000644 1483.70105 1483.70032
1505.0 0.000664 1481.26062 1481.25977
1584.0 0.000631 1478.82190 1478.82104
1498.0 0.000668 1476.38489 1476.38403
1544.0 0.000648 1473.94922 1473.94836
1482.0 0.000675 1471.51550 1471.51465
1521.0 0.000657 1469.08301 1469.08252
1513.0 0.000661 1466.65295 1466.65234
1490.0 0.000671 1464.22437 1464.22363
1513.0 0.000661 1461.79785 1461.79712
1490.0 0.000671 1459.37280 1459.37244
1467.0 0.000682 1456.95056 1456.94971
1505.0 0.000664 1454.52942 1454.52893
1459.0 0.000685 1452.11096 1452.11047
1421.0 0.000704 1449.69458 1449.69385
1467.0 0.000682 1447.28027 1447.27991
1490.0 0.000671 1444.86804 1444.86768
1482.0 0.000675 1442.45874 1442.45813
1429.0 0.000700 1440.05103 1440.05054
1490.0 0.000671 1437.64587 1437.64563
1421.0 0.000704 1435.24341 1435.24304
1414.0 0.000707 1432.84326 1432.84290
1475.0 0.000678 1430.44580 1430.44531
1429.0 0.000700 1428.05066 1428.05029
1391.0 0.000719 1425.65820 1425.70032
1490.0 0.000671 1423.26843 1423.31177
1399.0 0.000715 1420.88123 1420.94751
1429.0 0.000700 1418.49670 1418.56506
1452.0 0.000689 1416.11499 1416.18579
1391.0 0.000719 1413.73621 1413.80884
1452.0 0.000689 1411.36047 1411.43542
1399.0 0.000715 1408.98730 1409.06494
1384.0 0.000723 1406.61743 1406.69739
1369.0 0.000730 1404.25012 1404.33289
1444.0 0.000693 1401.88586 1401.97156
1429.0 0.000700 1399.52490 1399.61340
1399.0 0.000715 1397.16699 1397.25891
1362.0 0.000734 1394.81226 1394.90710
1421.0 0.000704 1392.46045 1392.55933
1354.0 0.000739 1390.11182 1390.21436
1475.0 0.000678 1387.76685 1387.87292
1384.0 0.000723 1385.42468 1385.53528
1362.0 0.000734 1383.08618 1383.20105
1362.0 0.000734 1380.75073 1380.87048
1406.0 0.000711 1378.41895 1378.54321
1406.0 0.000711 1376.09033 1376.22034
1332.0 0.000751 1373.76550 1373.90088
1347.0 0.000742 1371.44373 1371.58496
1332.0 0.000751 1369.12573 1369.27344
1325.0 0.000755 1366.81116 1366.96570
1391.0 0.000719 1364.50024 1364.66187
1296.0 0.000772 1362.19287 1362.36255
1421.0 0.000704 1359.88904 1360.06726
1362.0 0.000734 1357.58887 1357.77625
1391.0 0.000719 1355.29272 1355.48962
1384.0 0.000723 1353.00024 1353.20776
1303.0 0.000767 1350.71143 1350.92993
1362.0 0.000734 1348.42639 1348.65723
1303.0 0.000767 1346.14478 1346.38953
1325.0 0.000755 1343.86743 1344.12671
1303.0 0.000767 1341.59399 1341.86926
1267.0 0.000789 1339.32446 1339.61719
1325.0 0.000755 1337.05847 1337.37073
1282.0 0.000780 1334.79675 1335.13013
1332.0 0.000751 1332.53906 1332.89624
1318.0 0.000759 1330.28516 1330.66858
1310.0 0.000763 1328.03552 1328.44800
1325.0 0.000755 1325.78979 1326.23474
1310.0 0.000763 1323.54810 1324.02991
1303.0 0.000767 1321.31079 1321.83386
1310.0 0.000763 1319.07703 1319.64771
1325.0 0.000755 1316.84802 1317.47266
1274.0 0.000785 1314.62280 1315.30933
1340.0 0.000746 1312.40210 1313.16028
1267.0 0.000789 1310.18542 1311.02759
1340.0 0.000746 1307.97278 1308.91431
1282.0 0.000780 1305.76477 1306.82446
1260.0 0.000794 1303.56067 1304.76306
1282.0 0.000780 1301.36121 1302.73804
1282.0 0.000780 1299.16565 1300.75928
1340.0 0.000746 1296.97473 1298.84387
1296.0 0.000772 1294.78845 1297.01648
1274.0 0.000785 1292.60632 1295.32092
1289.0 0.000776 1290.42847 1293.85046
1225.0 0.000816 1288.25513 1292.80469
1274.0 0.000785 1286.08618 1292.53711
1310.0 0.000763 1283.92188 1293.42419
1267.0 0.000789 1281.76172 1295.50183
1303.0 0.000767 1279.60608 1299.65369
1325.0 0.000755 1277.45508 1305.49182
1296.0 0.000772 1275.30859 1314.01904
1362.0 0.000734 1273.16675 1325.89746
1376.0 0.000727 1271.02917 1341.23657
1406.0 0.000711 1268.89661 1356.47461
1421.0 0.000704 1266.76831 1360.61597
1340.0 0.000746 1264.64453 1344.35706
1376.0 0.000727 1262.52539 1319.53857
1340.0 0.000746 1260.41138 1294.92859
1318.0 0.000759 1258.30151 1277.62585
1296.0 0.000772 1256.19641 1267.66113
1274.0 0.000785 1254.09595 1261.70886
1246.0 0.000803 1252.00037 1257.53516
1267.0 0.000789 1249.90930 1254.15442
1260.0 0.000794 1247.82312 1251.19080
1282.0 0.000780 1245.74133 1248.48108
1260.0 0.000794 1243.66455 1245.93823
1225.0 0.000816 1241.59241 1243.51013
1282.0 0.000780 1239.52551 1241.16553
1225.0 0.000816 1237.46265 1238.88159
1239.0 0.000807 1235.40491 1236.64514
1340.0 0.000746 1233.35205 1234.44519
1274.0 0.000785 1231.30383 1232.27527
1246.0 0.000803 1229.26038 1230.12915
1246.0 0.000803 1227.22205 1228.00354
1163.0 0.000860 1225.18835 1225.89539
1246.0 0.000803 1223.15930 1223.80225
1225.0 0.000816 1221.13550 1221.72241
1170.0 0.000855 1219.11646 1219.65454
1190.0 0.000840 1217.10229 1217.59741
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529.0 0.001890 275.18579 534.05304
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576.0 0.001736 273.10040 608.38007
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313.0 0.003195 270.75537 327.22076
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335.0 0.002985 270.10614 324.92618
317.0 0.003155 270.01471 329.07928
339.0 0.002950 269.92365 334.52191
339.0 0.002950 269.83289 341.10349
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339.0 0.002950 269.65244 355.94080
369.0 0.002710 269.56262 362.54028
372.0 0.002688 269.47324 367.09711
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342.0 0.002924 269.29544 368.10510
339.0 0.002950 269.20700 365.87143
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369.0 0.002710 268.94394 360.45245
353.0 0.002833 268.85690 360.25955
342.0 0.002924 268.77023 360.93008
388.0 0.002577 268.68393 362.82132
369.0 0.002710 268.59793 366.50043
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384.0 0.002604 268.08914 409.72247
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339.0 0.002950 266.79373 317.39511
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313.0 0.003195 266.63803 317.99945
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313.0 0.003195 266.33084 333.49933
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346.0 0.002890 266.17926 349.77469
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372.0 0.002688 266.02917 369.12271
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408.0 0.002451 265.65985 390.83511
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412.0 0.002427 265.51447 398.22110
412.0 0.002427 265.44229 405.20215
441.0 0.002268 265.37045 414.33157
454.0 0.002203 265.29895 425.44116
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449.0 0.002227 265.15698 453.89218
462.0 0.002165 265.08655 471.01590
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493.0 0.002028 264.80798 523.62195
529.0 0.001890 264.73911 523.98383
529.0 0.001890 264.67056 519.30481
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462.0 0.002165 264.26648 451.02759
441.0 0.002268 264.20023 435.48285
433.0 0.002309 264.13431 420.03033
404.0 0.002475 264.06873 405.63065
412.0 0.002427 264.00342 392.98752
400.0 0.002500 263.93851 382.54465
404.0 0.002475 263.87387 374.52988
357.0 0.002801 263.80948 369.11584
350.0 0.002857 263.74542 366.46609
361.0 0.002770 263.68170 366.73199
388.0 0.002577 263.61832 370.10046
388.0 0.002577 263.55521 376.66342
388.0 0.002577 263.49237 386.36554
396.0 0.002525 263.42990 398.67172
445.0 0.002247 263.36765 412.72528
404.0 0.002475 263.30569 426.98102
441.0 0.002268 263.24408 439.36380
484.0 0.002066 263.18277 447.78375
484.0 0.002066 263.12170 451.49249
480.0 0.002083 263.06094 451.96066
484.0 0.002066 263.00052 451.79065
467.0 0.002141 262.94028 453.06226
433.0 0.002309 262.88037 456.78864
493.0 0.002028 262.82074 462.85529
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480.0 0.002083 262.70227 480.26456
548.0 0.001825 262.64346 493.11176
543.0 0.001842 262.58493 512.01617
543.0 0.001842 262.52667 539.49518
562.0 0.001779 262.46866 575.79260
605.0 0.001653 262.41089 617.42200
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745.0 0.001342 262.23920 690.39648
686.0 0.001458 262.18240 673.95367
676.0 0.001479 262.12598 641.93884
571.0 0.001751 262.06970 605.20929
534.0 0.001873 262.01367 572.28540
520.0 0.001923 261.95795 546.44257
562.0 0.001779 261.90240 525.57971
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502.0 0.001992 261.73721 448.96173
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400.0 0.002500 261.62820 388.01852
388.0 0.002577 261.57401 364.30630
392.0 0.002551 261.52011 348.25244
365.0 0.002740 261.46628 341.56064
372.0 0.002688 261.41272 345.41489
369.0 0.002710 261.35941 361.49557
420.0 0.002381 261.30624 391.61215
433.0 0.002309 261.25330 436.56082
484.0 0.002066 261.20047 494.52591
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686.0 0.001458 261.04337 668.66394
740.0 0.001351 260.99139 689.01019
702.0 0.001425 260.93951 680.64581
681.0 0.001468 260.88788 652.19452
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557.0 0.001795 260.78491 585.61304
552.0 0.001812 260.73376 562.38361
538.0 0.001859 260.68277 544.98047
543.0 0.001842 260.63187 526.98383
557.0 0.001795 260.58112 502.80600
497.0 0.002012 260.53046 471.61624
428.0 0.002336 260.48001 436.84299
424.0 0.002358 260.42975 403.03149
365.0 0.002740 260.37949 373.87595
339.0 0.002950 260.32947 351.35736
331.0 0.003021 260.27951 335.71750
331.0 0.003021 260.22968 325.95792
335.0 0.002985 260.17993 320.52176
331.0 0.003021 260.13031 317.79980
303.0 0.003300 260.08078 316.56207
339.0 0.002950 260.03140 315.79987
299.0 0.003344 259.98203 314.93454
299.0 0.003344 259.93283 313.83682
286.0 0.003497 259.88364 312.74103
313.0 0.003195 259.83459 311.95917
299.0 0.003344 259.78561 311.78577
292.0 0.003425 259.73666 312.38266
324.0 0.003086 259.68777 313.78534
339.0 0.002950 259.63904 315.95551
328.0 0.003049 259.59024 318.87039
328.0 0.003049 259.54147 322.56015
331.0 0.003021 259.49286 327.04111
320.0 0.003125 259.44421 332.20297
331.0 0.003021 259.39566 337.82544
350.0 0.002857 259.34708 343.59857
369.0 0.002710 259.29855 349.25632
376.0 0.002660 259.25003 354.50375
372.0 0.002688 259.20151 359.22244
339.0 0.002950 259.15302 363.26495
369.0 0.002710 259.10455 366.52640
384.0 0.002604 259.05609 368.95618
357.0 0.002801 259.00757 370.45102
369.0 0.002710 258.95898 370.97018
365.0 0.002740 258.91043 370.16031
384.0 0.002604 258.86185 367.81342
331.0 0.003021 258.81329 364.01468
353.0 0.002833 258.76462 359.34717
342.0 0.002924 258.71594 354.58914
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342.0 0.002924 258.52069 342.83994
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353.0 0.002833 258.42261 340.17084
296.0 0.003378 258.37338 339.07263
320.0 0.003125 258.32422 338.11075
328.0 0.003049 258.27481 337.15689
353.0 0.002833 258.22543 336.07352
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299.0 0.003344 258.02643 329.46204
317.0 0.003155 257.97635 327.67166
335.0 0.002985 257.92618 325.86829
317.0 0.003155 257.87579 324.30496
317.0 0.003155 257.82532 322.81769
317.0 0.003155 257.77469 321.37747
299.0 0.003344 257.72382 319.95743
320.0 0.003125 257.67279 318.50067
320.0 0.003125 257.62158 316.65079
335.0 0.002985 257.57022 314.86380
303.0 0.003300 257.51865 312.92004
310.0 0.003226 257.46683 311.00937
313.0 0.003195 257.41483 309.37955
289.0 0.003460 257.36267 308.23828
339.0 0.002950 257.31027 307.70352
282.0 0.00355 257.25760 307.81271
310.0 0.003226 257.20468 308.57648
286.0 0.003497 257.15158 310.02051
306.0 0.003268 257.09821 312.26688
296.0 0.003378 257.04456 315.49304
306.0 0.003268 256.99066 319.88000
328.0 0.003049 256.93646 325.56348
357.0 0.002801 256.88202 332.59616
303.0 0.003300 256.82730 340.90707
335.0 0.002985 256.77225 350.24081
331.0 0.003021 256.71689 360.09601
353.0 0.002833 256.66129 369.70993
346.0 0.002890 256.60535 378.15775
369.0 0.002710 256.54901 384.58401
335.0 0.002985 256.49246 388.44287
392.0 0.002551 256.43549 389.60867
353.0 0.002833 256.37820 388.35440
350.0 0.002857 256.32059 385.26608
350.0 0.002857 256.26260 381.02664
353.0 0.002833 256.20425 376.14252
317.0 0.003155 256.14551 370.84857
369.0 0.002710 256.08636 365.23083
357.0 0.002801 256.02689 359.39145
339.0 0.002950 255.96696 353.54068
335.0 0.002985 255.90668 348.03876
392.0 0.002551 255.84595 343.40381
339.0 0.002950 255.78481 340.26318
369.0 0.002710 255.72322 339.34268
353.0 0.002833 255.66118 341.58118
380.0 0.002632 255.59879 348.32217
357.0 0.002801 255.53590 361.44135
380.0 0.002632 255.47261 383.20813
392.0 0.002551 255.40874 415.70016
467.0 0.002141 255.34445 459.72488
488.0 0.002049 255.27968 513.53595
543.0 0.001842 255.21440 571.92548
600.0 0.001667 255.14867 626.53143
645.0 0.001550 255.08238 667.25739
702.0 0.001425 255.01563 685.65509
686.0 0.001458 254.94835 679.45868
615.0 0.001626 254.88054 654.58624
571.0 0.001751 254.81218 621.50537
548.0 0.001825 254.74324 589.63391
515.0 0.001942 254.67381 563.92517
543.0 0.001842 254.60374 544.16083
552.0 0.001812 254.53316 526.17377
557.0 0.001795 254.46202 504.88025
538.0 0.001859 254.39026 477.76434
484.0 0.002066 254.31798 446.19708
400.0 0.002500 254.24501 413.66809
353.0 0.002833 254.17146 383.96246
365.0 0.002740 254.09734 359.66269
335.0 0.002985 254.02254 341.93082
339.0 0.002950 253.94711 330.43692
350.0 0.002857 253.87109 323.94580
346.0 0.002890 253.79431 320.83316
339.0 0.002950 253.71696 319.56863
346.0 0.002890 253.63901 318.94501
335.0 0.002985 253.56029 318.34116
313.0 0.003195 253.48094 317.66287
324.0 0.003086 253.40088 317.00977
331.0 0.003021 253.32013 316.68787
339.0 0.002950 253.23865 316.87274
320.0 0.003125 253.15648 317.63306
317.0 0.003155 253.07364 318.93320
296.0 0.003378 252.98999 320.71152
313.0 0.003195 252.90569 322.88428
313.0 0.003195 252.82057 325.54471
328.0 0.003049 252.73471 328.55420
353.0 0.002833 252.64812 331.71759
339.0 0.002950 252.56075 334.69153
342.0 0.002924 252.47260 336.97803
353.0 0.002833 252.38365 338.06705
335.0 0.002985 252.29398 337.73312
328.0 0.003049 252.20345 336.21945
369.0 0.002710 252.11215 334.15012
324.0 0.003086 252.02000 332.20462
350.0 0.002857 251.92706 330.97879
361.0 0.002770 251.83327 330.87085
310.0 0.003226 251.73868 332.09518
331.0 0.003021 251.64320 334.69861
353.0 0.002833 251.54688 338.61227
350.0 0.002857 251.44969 343.62997
331.0 0.003021 251.35165 349.33600
346.0 0.002890 251.25279 355.02457
369.0 0.002710 251.15298 359.99380
369.0 0.002710 251.05229 363.96335
388.0 0.002577 250.95067 367.42438
396.0 0.002525 250.84821 371.38034
372.0 0.002688 250.74481 376.72769
353.0 0.002833 250.64049 383.80594
396.0 0.002525 250.53525 392.19113
388.0 0.002577 250.42909 400.74307
388.0 0.002577 250.32196 407.95529
441.0 0.002268 250.21387 412.49576
408.0 0.002451 250.10486 413.70605
412.0 0.002427 249.99489 411.68539
400.0 0.002500 249.88391 407.13025
437.0 0.002288 249.77202 400.99609
396.0 0.002525 249.65913 394.14706
369.0 0.002710 249.54518 387.11285
404.0 0.002475 249.43028 380.03809
365.0 0.002740 249.31441 372.83533
361.0 0.002770 249.19746 365.41931
372.0 0.002688 249.07953 357.89020
365.0 0.002740 248.96057 350.63867
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335.0 0.002985 248.71960 339.57022
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328.0 0.003049 248.35020 341.30255
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388.0 0.002577 248.09869 356.39938
361.0 0.002770 247.97134 365.94495
400.0 0.002500 247.84290 374.71094
392.0 0.002551 247.71335 380.91357
433.0 0.002309 247.58270 383.51468
384.0 0.002604 247.45100 382.80768
376.0 0.002660 247.31815 379.99573
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392.0 0.002551 247.04915 372.57819
372.0 0.002688 246.91296 369.05994
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372.0 0.002688 246.49770 356.73425
388.0 0.002577 246.35696 351.66394
376.0 0.002660 246.21512 347.27060
365.0 0.002740 246.07213 344.62732
339.0 0.002950 245.92793 344.57111
353.0 0.002833 245.78262 347.43176
357.0 0.002801 245.63617 352.83517
350.0 0.002857 245.48856 359.59320
380.0 0.002632 245.33972 365.80075
396.0 0.002525 245.18970 369.31107
396.0 0.002525 245.03853 368.54504
361.0 0.002770 244.88612 363.47208
365.0 0.002740 244.73257 355.58594
353.0 0.002833 244.57782 346.93140
320.0 0.003125 244.42186 339.16724
306.0 0.003268 244.26480 333.07703
339.0 0.002950 244.10641 328.48456
357.0 0.002801 243.94687 324.45911
365.0 0.002740 243.78610 319.93491
331.0 0.003021 243.62408 314.36462
324.0 0.003086 243.46089 307.99310
317.0 0.003155 243.29648 301.40747
279.0 0.00358 243.13083 295.26633
286.0 0.003497 242.96399 290.07663
269.0 0.00372 242.79591 286.10684
279.0 0.00358 242.62662 283.40213
250.0 0.00400 242.45607 281.78436
269.0 0.00372 242.28424 281.09650
292.0 0.003425 242.11128 281.11703
286.0 0.003497 241.93698 281.69598
286.0 0.003497 241.76151 282.74646
266.0 0.00376 241.58479 284.23386
262.0 0.00382 241.40686 286.16040
269.0 0.00372 241.22762 288.54755
279.0 0.00358 241.04723 291.42862
286.0 0.003497 240.86554 294.81097
303.0 0.003300 240.68256 298.69644
296.0 0.003378 240.49843 303.03766
335.0 0.002985 240.31300 307.71741
328.0 0.003049 240.12633 312.52383
292.0 0.003425 239.93849 317.13931
313.0 0.003195 239.74933 321.16684
324.0 0.003086 239.55898 324.19669
299.0 0.003344 239.36732 325.94635
320.0 0.003125 239.17447 326.35059
299.0 0.003344 238.98036 325.57919
331.0 0.003021 238.78503 323.94449
339.0 0.002950 238.58846 321.74942
306.0 0.003268 238.39070 319.24323
317.0 0.003155 238.19165 316.49457
299.0 0.003344 237.99142 313.49341
324.0 0.003086 237.78992 310.20752
296.0 0.003378 237.58719 306.67407
292.0 0.003425 237.38326 303.00314
266.0 0.00376 237.17813 299.30524
299.0 0.003344 236.97180 295.93454
296.0 0.003378 236.76419 292.97134
279.0 0.00358 236.55545 290.52121
262.0 0.00382 236.34546 288.63232
292.0 0.003425 236.13428 287.30579
286.0 0.003497 235.92194 286.50870
306.0 0.003268 235.70833 286.17188
299.0 0.003344 235.49356 286.21655
296.0 0.003378 235.27765 286.55609
272.0 0.00368 235.06055 287.11157
289.0 0.003460 234.84230 287.82190
310.0 0.003226 234.62288 288.64651
292.0 0.003425 234.40230 289.51620
303.0 0.003300 234.18053 290.49149
292.0 0.003425 233.95766 291.50183
286.0 0.003497 233.73366 292.51096
299.0 0.003344 233.50851 293.47244
296.0 0.003378 233.28226 294.33469
292.0 0.003425 233.05487 295.04538
310.0 0.003226 232.82646 295.52002
306.0 0.003268 232.59688 295.83093
292.0 0.003425 232.36623 295.95187
279.0 . . .
_pd_meas_number_of_points        2799
_pd_proc_number_of_points        2799

loop_
_refln_index_h
_refln_index_k
_refln_index_l
_pd_refln_wavelength_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
0 0 2 1 o 4498.901 4864.595 0.00 8.53714 26.81
0 0 2 2 o 4562.991 4864.595 0.00 8.53714 13.55
0 1 1 1 o 8107.355 8143.505 0.00 7.58528 100.00
0 1 1 2 o 8189.627 8143.505 0.00 7.58528 50.34
0 1 2 1 o 11.324 91.726 180.00 6.01159 0.15
0 1 2 2 o 2.222 91.726 180.00 6.01159 0.04
0 1 3 1 o 13169.591 12852.938 0.00 4.72342 70.54
0 1 3 2 o 12690.775 12852.938 0.00 4.72342 33.88
0 0 4 1 o 14167.234 12464.720 0.00 4.26857 30.00
0 0 4 2 o 14095.325 12464.720 0.00 4.26857 14.87
0 2 0 1 o 11564.956 10810.839 0.00 4.23332 31.03
0 2 0 2 o 11447.514 10810.839 0.00 4.23332 15.29
0 2 1 1 o 5.346 5.326 0.00 4.10891 0.03
0 2 1 2 o 4.781 5.326 0.00 4.10891 0.01
1 0 -1 1 o 6669.229 6925.114 0.00 3.73778 10.82
1 0 -1 2 o 6787.612 6925.114 0.00 3.73778 5.48
0 1 4 1 o 96.259 76.284 180.00 3.81156 0.39
0 1 4 2 o 80.690 76.284 180.00 3.81156 0.17
0 2 2 1 o 12.513 16.220 0.00 3.79264 0.19
0 2 2 2 o 6.045 16.220 0.00 3.79264 0.08
1 0 1 1 o 2252.250 2734.599 0.00 3.59869 3.37
1 0 1 2 o 2248.580 2734.599 0.00 3.59869 1.68
1 1 0 1 o 1755.271 2038.989 0.00 3.43165 5.35
1 1 0 2 o 1824.979 2038.989 0.00 3.43165 2.77
1 1 -1 1 o 2.388 2.619 0.00 3.41939 0.01
1 1 -1 2 o 2.382 2.619 0.00 3.41939 0.00
1 1 1 1 o 73.501 80.474 0.00 3.31193 0.22
1 1 1 2 o 75.057 80.474 0.00 3.31193 0.11
1 1 -2 1 o 12601.293 12880.488 0.00 3.27918 34.71
1 1 -2 2 o 12584.220 12880.488 0.00 3.27918 17.26
0 2 3 1 o 156.910 165.917 180.00 3.39673 0.55
0 2 3 2 o 196.606 165.917 180.00 3.39673 0.34
1 0 -3 1 o 3189.723 3241.017 180.00 3.27249 4.44
1 0 -3 2 o 3148.008 3241.017 180.00 3.27249 2.18
1 1 2 1 o 2312.692 1934.515 0.00 3.09674 5.80
1 1 2 2 o 2319.953 1934.515 0.00 3.09674 2.90
0 1 5 1 o 6894.188 6384.114 0.00 3.16697 18.04
1 1 -3 1 o 1793.494 1939.992 180.00 3.05242 4.42
0 1 5 2 o 6789.724 6384.114 0.00 3.16697 8.85
1 1 -3 2 o 1811.202 1939.992 180.00 3.05242 2.22
1 0 3 1 o 12.114 5.786 0.00 3.01103 0.05
1 0 3 2 o 12.561 5.786 0.00 3.01103 0.03
0 2 4 1 o 793.947 665.714 0.00 3.00580 2.04
0 2 4 2 o 779.758 665.714 0.00 3.00580 1.00
1 2 0 1 o 69.919 70.687 180.00 2.80864 0.16
1 1 3 1 o 519.475 521.724 0.00 2.83697 1.14
1 2 -1 1 o 24678.447 24732.338 0.00 2.80191 56.44
1 2 0 2 o 70.552 70.687 180.00 2.80864 0.08
1 1 3 2 o 502.227 521.724 0.00 2.83697 0.55
1 2 -1 2 o 24734.281 24732.338 0.00 2.80191 28.15
1 1 -4 1 o 2086.027 2093.161 0.00 2.78944 4.31
0 0 6 1 o 14217.517 14073.257 0.00 2.84571 14.87
1 1 -4 2 o 2052.957 2093.161 0.00 2.78944 2.11
0 0 6 2 o 14002.203 14073.257 0.00 2.84571 7.29
1 2 1 1 o 9726.060 10202.074 0.00 2.74186 21.54
1 2 1 2 o 9765.119 10202.074 0.00 2.74186 10.76
1 2 -2 1 o 72.329 77.830 0.00 2.72319 0.15
1 2 -2 2 o 72.113 77.830 0.00 2.72319 0.07
0 3 1 2 o 2398.404 2498.976 0.00 2.78443 3.07
0 3 1 1 o 2466.606 2498.976 0.00 2.78443 6.35
0 3 2 1 o 1918.858 1608.965 0.00 2.67959 4.61
1 0 -5 1 o 4080.897 4183.118 0.00 2.64795 3.60
1 2 2 1 o 1163.646 1084.476 0.00 2.61597 2.30
0 3 2 2 o 1862.205 1608.965 0.00 2.67959 2.23
0 1 6 1 o 3233.712 2963.681 180.00 2.69743 6.35
1 0 -5 2 o 4059.222 4183.118 0.00 2.64795 1.78
1 2 2 2 o 1192.663 1084.476 0.00 2.61597 1.17
0 1 6 2 o 3397.283 2963.681 180.00 2.69743 3.32
1 2 -3 1 o 3644.676 3250.371 0.00 2.58909 7.31
1 2 -3 2 o 3486.473 3250.371 0.00 2.58909 3.49
0 2 5 1 o 985.066 900.487 180.00 2.65790 2.03
0 2 5 2 o 874.330 900.487 180.00 2.65790 0.90
1 1 4 1 o 4972.230 5047.451 0.00 2.57275 8.72
1 1 4 2 o 4923.867 5047.451 0.00 2.57275 4.30
1 1 -5 1 o 8.440 8.081 180.00 2.52723 0.02
1 1 -5 2 o 8.735 8.081 180.00 2.52723 0.01
0 3 3 1 o 681.374 719.150 0.00 2.52843 1.42
0 3 3 2 o 650.466 719.150 0.00 2.52843 0.68
1 2 3 1 o 9041.844 9532.887 0.00 2.45367 15.88
1 2 -4 1 o 228.131 267.778 180.00 2.42273 0.39
1 2 3 2 o 9139.661 9532.887 0.00 2.45367 7.99
1 2 -4 2 o 226.786 267.778 180.00 2.42273 0.20
1 0 5 1 o 1013.350 1242.490 0.00 2.41952 0.75
1 0 5 2 o 1046.282 1242.490 0.00 2.41952 0.39
1 1 5 1 o 1084.466 1054.150 0.00 2.32639 1.63
1 1 5 2 o 1106.272 1054.150 0.00 2.32639 0.83
0 2 6 1 o 2068.673 2127.310 0.00 2.36171 3.22
0 2 6 2 o 2187.259 2127.310 0.00 2.36171 1.70
0 3 4 1 o 181.030 174.631 0.00 2.35419 0.34
0 3 4 2 o 168.301 174.631 0.00 2.35419 0.16
0 1 7 1 o 7046.786 7252.646 0.00 2.34386 10.41
0 1 7 2 o 7199.940 7252.646 0.00 2.34386 5.29
1 1 -6 1 o 2561.533 2670.538 0.00 2.28526 3.60
1 1 -6 2 o 2559.079 2670.538 0.00 2.28526 1.79
1 3 0 1 o 9209.702 9090.609 0.00 2.25579 14.94
1 2 4 1 o 751.331 774.275 180.00 2.27667 1.09
1 3 -1 1 o 202.032 202.697 180.00 2.25230 0.32
1 3 0 2 o 8950.359 9090.609 0.00 2.25579 7.23
1 2 4 2 o 771.576 774.275 180.00 2.27667 0.56
1 3 -1 2 o 196.052 202.697 180.00 2.25230 0.15
1 2 -5 1 o 8984.695 9389.353 0.00 2.24495 13.09
1 2 -5 2 o 8996.727 9389.353 0.00 2.24495 6.52
1 3 1 1 o 52.232 51.484 0.00 2.22075 0.08
1 3 1 2 o 52.334 51.484 0.00 2.22075 0.04
1 3 -2 1 o 7558.702 7431.134 0.00 2.21080 11.73
1 3 -2 2 o 7600.237 7431.134 0.00 2.21080 5.87
1 3 2 1 o 6068.982 5561.207 0.00 2.15226 8.88
1 3 2 2 o 6025.661 5561.207 0.00 2.15226 4.39
1 3 -3 1 o 15.035 14.127 180.00 2.13722 0.02
1 3 -3 2 o 15.725 14.127 180.00 2.13722 0.01
0 3 5 1 o 3182.828 3314.524 0.00 2.17543 4.62
1 0 -7 1 o 1578.384 1487.605 0.00 2.13539 0.93
0 3 5 2 o 3437.571 3314.524 0.00 2.17543 2.48
1 0 -7 2 o 1740.327 1487.605 0.00 2.13539 0.51
0 0 8 1 o 6888.699 6423.097 0.00 2.13429 4.20
0 0 8 2 o 7819.088 6423.097 0.00 2.13429 2.37
1 1 6 1 o 3868.531 3807.987 0.00 2.10667 4.62
1 1 6 2 o 3749.897 3807.987 0.00 2.10667 2.23
1 2 5 1 o 6782.475 6818.366 0.00 2.10063 8.62
0 4 0 1 o 9063.962 8394.516 0.00 2.11666 7.24
1 2 5 2 o 6995.657 6818.366 0.00 2.10063 4.42
0 4 0 2 o 8932.901 8394.516 0.00 2.11666 3.55
1 1 -7 1 o 427.227 441.709 180.00 2.07055 0.53
1 2 -6 1 o 271.159 276.548 180.00 2.07020 0.34
1 1 -7 2 o 455.790 441.709 180.00 2.07055 0.28
1 2 -6 2 o 284.649 276.548 180.00 2.07020 0.18
0 4 1 1 o 257.949 267.027 180.00 2.10058 0.39
0 2 7 1 o 191.882 180.287 0.00 2.11346 0.23
1 3 -4 1 o 5839.407 6360.735 0.00 2.04073 7.59
1 3 3 1 o 21.200 20.283 180.00 2.05912 0.03
0 4 1 2 o 273.616 267.027 180.00 2.10058 0.21
0 2 7 2 o 184.874 180.287 0.00 2.11346 0.11
1 3 -4 2 o 5709.910 6360.735 0.00 2.04073 3.70
1 3 3 2 o 20.674 20.283 180.00 2.05912 0.02
0 1 8 1 o 825.139 877.149 180.00 2.06954 1.01
0 1 8 2 o 937.097 877.149 180.00 2.06954 0.56
0 4 2 1 o 5447.130 5342.567 0.00 2.05446 8.14
0 4 2 2 o 5537.371 5342.567 0.00 2.05446 4.12
0 3 6 1 o 0.517 0.427 0.00 2.00386 0.00
0 3 6 2 o -0.150 0.427 0.00 2.00386 0.00
0 4 3 1 o 593.016 539.581 0.00 1.98390 0.81
1 3 4 1 o 5262.445 5396.141 0.00 1.95113 6.18
1 0 7 1 o 2164.062 2064.755 0.00 1.96576 1.10
1 3 -5 1 o 1144.899 1195.138 0.00 1.93105 1.32
0 4 3 2 o 550.384 539.581 0.00 1.98390 0.38
1 3 4 2 o 5202.235 5396.141 0.00 1.95113 3.04
1 0 7 2 o 2226.436 2064.755 0.00 1.96576 0.56
1 3 -5 2 o 1150.550 1195.138 0.00 1.93105 0.66
1 2 6 1 o 502.254 510.351 0.00 1.93465 0.54
1 2 6 2 o 480.133 510.351 0.00 1.93465 0.26
1 2 -7 1 o 7316.512 7555.122 0.00 1.90656 7.58
1 2 -7 2 o 7612.636 7555.122 0.00 1.90656 3.92
1 1 7 1 o 135.371 128.037 0.00 1.91483 0.15
2 0 0 1 o 7929.266 7617.495 0.00 1.87691 3.80
1 1 7 2 o 122.788 128.037 0.00 1.91483 0.07
2 0 0 2 o 7919.015 7617.495 0.00 1.87691 1.89
2 0 -2 1 o 7409.147 7425.303 0.00 1.86889 3.53
2 0 -2 2 o 6924.543 7425.303 0.00 1.86889 1.65
2 1 -1 1 o 6506.169 6359.320 0.00 1.83926 5.97
2 1 -1 2 o 6124.157 6359.320 0.00 1.83926 2.80
1 1 -8 1 o 3775.676 3750.004 0.00 1.88349 3.61
2 1 0 1 o 35.804 38.004 0.00 1.83242 0.03
0 4 4 1 o 5532.364 5308.021 0.00 1.89632 6.74
1 1 -8 2 o 3859.317 3750.004 0.00 1.88349 1.84
2 1 0 2 o 35.819 38.004 0.00 1.83242 0.02
0 2 8 1 o 2074.750 2194.792 0.00 1.90578 2.10
0 4 4 2 o 5721.929 5308.021 0.00 1.89632 3.47
2 1 -2 1 o 33.902 35.267 180.00 1.82496 0.03
0 2 8 2 o 2253.131 2194.792 0.00 1.90578 1.14
2 1 -2 2 o 34.538 35.267 180.00 1.82496 0.01
1 4 0 1 o 40.673 37.958 0.00 1.84375 0.04
1 4 -1 1 o 2341.067 2216.380 0.00 1.84184 2.57
1 4 0 2 o 38.971 37.958 0.00 1.84375 0.02
2 1 1 1 o 1490.547 1473.492 0.00 1.80514 1.35
1 4 -1 2 o 2211.122 2216.380 0.00 1.84184 1.21
2 1 1 2 o 1464.094 1473.492 0.00 1.80514 0.66
1 4 -2 1 o 143.749 146.508 0.00 1.81894 0.16
1 4 -2 2 o 146.474 146.508 0.00 1.81894 0.08
1 4 1 1 o 614.492 639.499 0.00 1.82447 0.67
2 1 -3 1 o 5617.375 5574.526 0.00 1.79095 4.89
1 3 5 1 o 236.165 238.772 180.00 1.83688 0.25
0 1 9 1 o 2283.900 2079.264 0.00 1.85124 2.14
1 4 1 2 o 626.060 639.499 0.00 1.82447 0.34
2 1 -3 2 o 5523.648 5574.526 0.00 1.79095 2.40
1 3 5 2 o 218.182 238.772 180.00 1.83688 0.12
0 1 9 2 o 2320.497 2079.264 0.00 1.85124 1.08
2 0 2 1 o 8227.374 8391.048 0.00 1.79934 3.63
1 3 -6 1 o 4142.921 4182.901 0.00 1.81643 4.15
2 0 2 2 o 8329.937 8391.048 0.00 1.79934 1.83
1 3 -6 2 o 4212.314 4182.901 0.00 1.81643 2.10
0 3 7 2 o 1597.845 1477.798 0.00 1.84544 0.81
0 3 7 1 o 1669.073 1477.798 0.00 1.84544 1.69
2 0 -4 1 o 3961.499 4071.552 0.00 1.77839 1.73
2 1 2 1 o 277.146 290.141 180.00 1.76004 0.24
1 4 -3 1 o 668.706 689.376 0.00 1.77729 0.68
2 0 -4 2 o 3877.397 4071.552 0.00 1.77839 0.84
2 1 2 2 o 277.612 290.141 180.00 1.76004 0.12
1 4 -3 2 o 656.932 689.376 0.00 1.77729 0.33
1 4 2 1 o 4.055 4.128 180.00 1.78592 0.01
1 4 2 2 o 4.007 4.128 180.00 1.78592 0.00
2 1 -4 1 o 250.847 225.825 0.00 1.74041 0.21
0 4 5 1 o 5.137 5.710 0.00 1.79909 0.01
1 2 7 1 o 4531.691 4656.224 0.00 1.78291 4.10
2 2 -1 1 o 19.709 19.026 180.00 1.72144 0.02
2 1 -4 2 o 240.114 225.825 0.00 1.74041 0.10
0 4 5 2 o 5.756 5.710 0.00 1.79909 0.00
1 2 7 2 o 4542.339 4656.224 0.00 1.78291 2.05
2 2 -1 2 o 19.790 19.026 180.00 1.72144 0.01
2 2 0 1 o 552.237 530.107 0.00 1.71583 0.44
1 2 -8 1 o 60.709 64.703 180.00 1.75753 0.06
2 2 0 2 o 555.292 530.107 0.00 1.71583 0.22
2 2 -2 1 o 1270.385 1208.567 0.00 1.70970 1.00
1 2 -8 2 o 62.595 64.703 180.00 1.75753 0.03
2 2 -2 2 o 1276.630 1208.567 0.00 1.70970 0.50
1 0 -9 1 o 2588.186 2776.921 0.00 1.75837 1.06
1 0 -9 2 o 2653.038 2776.921 0.00 1.75837 0.54
2 2 1 1 o 180.815 166.786 0.00 1.69337 0.14
1 1 8 1 o 2727.158 2709.996 0.00 1.74872 2.26
1 4 -4 1 o 76.321 74.274 180.00 1.72064 0.07
2 2 1 2 o 180.453 166.786 0.00 1.69337 0.07
1 4 3 1 o 1379.606 1296.286 0.00 1.73162 1.31
1 1 8 2 o 2957.270 2709.996 0.00 1.74872 1.22
2 1 3 1 o 3095.969 2938.677 0.00 1.70101 2.44
1 4 -4 2 o 77.215 74.274 180.00 1.72064 0.03
1 4 3 2 o 1389.799 1296.286 0.00 1.73162 0.66
2 1 3 2 o 3116.016 2938.677 0.00 1.70101 1.22
2 2 -3 1 o 93.340 90.808 0.00 1.68164 0.08
1 3 6 1 o 4577.907 4453.142 0.00 1.72280 4.08
1 1 -9 1 o 1461.521 1430.047 180.00 1.72163 1.22
2 2 -3 2 o 91.900 90.808 0.00 1.68164 0.04
1 3 6 2 o 4594.272 4453.142 0.00 1.72280 2.03
1 1 -9 2 o 1486.810 1430.047 180.00 1.72163 0.61
1 3 -7 1 o 591.323 557.805 0.00 1.70287 0.53
1 3 -7 2 o 586.957 557.805 0.00 1.70287 0.26
2 1 -5 1 o 796.090 786.012 0.00 1.67749 0.64
0 2 9 1 o 565.568 511.602 180.00 1.73125 0.49
2 1 -5 2 o 773.630 786.012 0.00 1.67749 0.31
0 2 9 2 o 559.566 511.602 180.00 1.73125 0.24
2 2 2 1 o 590.681 629.102 0.00 1.65597 0.44
2 2 2 2 o 579.508 629.102 0.00 1.65597 0.21
2 0 4 1 o 3301.179 3306.386 0.00 1.66364 1.26
2 0 4 2 o 3154.926 3306.386 0.00 1.66364 0.60
0 0 10 1 o 4504.966 4189.603 0.00 1.70743 1.77
2 2 -4 1 o 18.309 22.494 0.00 1.63959 0.03
0 0 10 2 o 4456.603 4189.603 0.00 1.70743 0.87
1 4 4 1 o 895.148 884.200 180.00 1.66590 0.81
0 3 8 1 o 332.526 312.957 0.00 1.70231 0.30
2 2 -4 2 o 18.289 22.494 0.00 1.63959 0.01
1 4 4 2 o 864.008 884.200 180.00 1.66590 0.39
0 4 6 1 o 4603.550 4486.968 0.00 1.69836 4.30
0 3 8 2 o 322.146 312.957 0.00 1.70231 0.15
0 5 1 1 o 5611.343 5567.668 0.00 1.68506 5.80
0 4 6 2 o 4986.564 4486.968 0.00 1.69836 2.31
0 5 1 2 o 5751.969 5567.668 0.00 1.68506 2.96
1 4 -5 1 o 1222.423 1337.933 0.00 1.65335 1.05
2 0 -6 1 o 5607.106 6523.546 0.00 1.63624 2.06
1 4 -5 2 o 1232.368 1337.933 0.00 1.65335 0.52
2 1 4 1 o 87.389 96.127 180.00 1.63243 0.07
2 0 -6 2 o 5975.944 6523.546 0.00 1.63624 1.09
2 1 4 2 o 95.755 96.127 180.00 1.63243 0.04
0 1 10 1 o 204.787 216.042 180.00 1.67373 0.17
0 5 2 1 o 291.005 305.248 0.00 1.66097 0.28
1 2 8 1 o 451.965 480.123 0.00 1.64653 0.35
0 1 10 2 o 215.740 216.042 180.00 1.67373 0.09
2 1 -6 1 o 757.541 721.934 0.00 1.60652 0.55
2 2 3 1 o 171.265 163.253 180.00 1.60652 0.13
0 5 2 2 o 289.335 305.248 0.00 1.66097 0.14
1 2 8 2 o 429.244 480.123 0.00 1.64653 0.17
2 1 -6 2 o 757.338 721.934 0.00 1.60652 0.27
2 2 3 2 o 170.921 163.253 180.00 1.60652 0.06
1 2 -9 1 o 2971.791 3009.564 0.00 1.62386 2.22
1 0 9 1 o 1097.152 1316.781 0.00 1.63476 0.39
1 2 -9 2 o 3056.335 3009.564 0.00 1.62386 1.14
1 0 9 2 o 1277.933 1316.781 0.00 1.63476 0.23
2 2 -5 1 o 146.432 140.291 180.00 1.58666 0.10
2 2 -5 2 o 149.445 140.291 180.00 1.58666 0.05
2 3 -1 1 o 676.434 704.493 0.00 1.56708 0.48
2 3 -1 2 o 653.460 704.493 0.00 1.56708 0.23
2 3 0 1 o 19.565 21.186 0.00 1.56285 0.01
1 3 7 1 o 1107.845 988.003 180.00 1.61304 0.87
0 5 3 1 o 4806.572 5044.843 0.00 1.62302 4.52
2 3 0 2 o 19.817 21.186 0.00 1.56285 0.01
1 3 7 2 o 1039.045 988.003 180.00 1.61304 0.41
2 3 -2 1 o 113.724 121.245 180.00 1.55821 0.08
0 5 3 2 o 5240.365 5044.843 0.00 1.62302 2.44
1 3 -8 1 o 3060.987 3000.357 0.00 1.59417 2.31
1 1 9 1 o 1196.605 1130.594 0.00 1.60511 0.87
1 4 5 1 o 1760.434 1723.064 0.00 1.59309 1.38
2 3 -2 2 o 115.097 121.245 180.00 1.55821 0.04
1 4 -6 1 o 905.739 827.885 0.00 1.57969 0.73
1 3 -8 2 o 3097.733 3000.357 0.00 1.59417 1.16
1 1 9 2 o 1183.457 1130.594 0.00 1.60511 0.43
1 4 5 2 o 1781.811 1723.064 0.00 1.59309 0.70
1 4 -6 2 o 891.759 827.885 0.00 1.57969 0.36
2 3 1 1 o 806.363 784.226 0.00 1.54582 0.55
0 4 7 1 o 696.775 680.234 0.00 1.59866 0.58
2 2 4 1 o 679.078 668.045 0.00 1.54837 0.44
0 4 7 2 o 678.902 680.234 0.00 1.59866 0.28
2 1 5 1 o 2796.254 3000.319 0.00 1.55837 1.86
1 1 -10 1 o 1075.050 985.922 0.00 1.58167 0.74
2 2 4 2 o 692.971 668.045 0.00 1.54837 0.22
2 1 5 2 o 2814.243 3000.319 0.00 1.55837 0.93
1 1 -10 2 o 1088.931 985.922 0.00 1.58167 0.37
0 2 10 1 o 1911.430 1765.047 0.00 1.58348 1.33
0 2 10 2 o 1997.484 1765.047 0.00 1.58348 0.69
1 5 0 1 o 326.964 313.322 0.00 1.54355 0.26
0 3 9 1 o 1701.208 1588.610 0.00 1.57447 1.23
0 5 4 1 o 235.863 221.245 180.00 1.57400 0.20
0 3 9 2 o 1755.514 1588.610 0.00 1.57447 0.63
0 5 4 2 o 246.055 221.245 180.00 1.57400 0.11
_reflns_number_total             310
_reflns_limit_h_min              0
_reflns_limit_h_max              2
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              -11
_reflns_limit_l_max              12
_reflns_d_resolution_high        1.544
_reflns_d_resolution_low         8.537

_vrf_RADNT01_R1                  
;
PROBLEM: The radiation type should contain one of the following
RESPONSE: Radiation type is given in a loop, it is modeled as a
mixture of CuKa-1 and CuKa-2 radiation.
;
_vrf_PLAT731_R1                  
;
PROBLEM: Bond Calc 0.861(17), Rep 0.8601(15) ...... 9.90 su-Ra
RESPONSE: The checkcif routine neglects the co-variance matrix and the
restraints employed. These have been accounted for in our calculations.
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#