# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_PST-22_14DMP-C4_publ
_database_code_depnum_ccdc_archive 'CCDC 2101479'
loop_
_audit_author_name
_audit_author_address
'Donghui Jo'
;KRICT
South Korea
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;

_pd_block_id                     
2021-04-30T01:01|PST-22_14DMP-C4|Donghui_Jo|PAL_9B

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2021-04-30T01:01

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

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

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

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

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

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

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

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

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     89
_refine_ls_goodness_of_fit_all   2.37
_refine_ls_number_restraints     54
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            'As-made PST-22 (14DMP-C4)'
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    298

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS

_pd_phase_name                   PST-22_14DMP-C4
_cell_length_a                   20.42404(18)
_cell_length_b                   11.69690(9)
_cell_length_c                   11.03974(10)
_cell_angle_alpha                90.0
_cell_angle_beta                 118.1157(5)
_cell_angle_gamma                90.0
_cell_volume                     2326.155(34)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z+1/2
-1 -x,-y,-z
-2 +x,-y,+z+1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +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
Si Si1 0.84150(9) 0.65365(16) 0.37005(16) 1.0 Uiso 0.00885(11) 8
Si Si2 0.71334(9) 0.57440(16) 0.43573(17) 1.0 Uiso 0.00885(11) 8
Si Si3 0.82952(9) 0.58494(16) 0.75317(17) 1.0 Uiso 0.00885(11) 8
Si Si4 0.91722(9) 0.74669(17) 0.65885(18) 1.0 Uiso 0.00885(11) 8
Si Si5 0.72830(10) 0.32497(15) 0.36582(17) 1.0 Uiso 0.00885(11) 8
O O1 0.76526(8) 0.63326(21) 0.37749(18) 1.0 Uiso 0.01462(30) 8
O O2 0.86207(12) 0.53885(14) 0.31492(22) 1.0 Uiso 0.01462(30) 8
O O3 0.90787(12) 0.68302(21) 0.52140(16) 1.0 Uiso 0.01462(30) 8
O O4 0.83130(13) 0.75795(17) 1.26815(18) 1.0 Uiso 0.01462(30) 8
O O5 0.76036(13) 0.57209(24) 0.60170(16) 1.0 Uiso 0.01462(30) 8
O O6 0.63804(9) 0.64470(16) 0.38646(25) 1.0 Uiso 0.01462(30) 8
O O7 0.69368(12) 0.44543(13) 0.37842(23) 1.0 Uiso 0.01462(30) 8
O O8 0.89507(9) 0.65872(17) 0.74687(18) 1.0 Uiso 0.01462(30) 8
O O9 0.80263(8) 0.65009(21) 0.85127(17) 1.0 Uiso 0.01462(30) 8
O O10 0.5 0.28942(30) 0.75 1.0 Uiso 0.01462(30) 4
O O11 0.75 0.25 0.5 1.0 Uiso 0.01462(30) 4
N N1 0.52088(23) 0.33786(30) 0.32678(23) 0.5 Uiso 0.0174(13) 8
N N2 0.50463(24) 0.23621(24) 0.26882(32) 0.5 Uiso 0.0174(13) 8
C C1 0.46673(22) 0.24866(30) 0.13096(30) 0.5 Uiso 0.0174(13) 8
C C2 0.45982(25) 0.36430(34) 0.10040(26) 0.5 Uiso 0.0174(13) 8
C C3 0.49695(24) 0.41720(22) 0.2267(4) 0.5 Uiso 0.0174(13) 8
C C4 0.42243(32) 0.4200(6) -0.0345(4) 0.5 Uiso 0.0174(13) 8
C C5 0.52381(29) 0.12692(31) 0.3356(6) 0.5 Uiso 0.0174(13) 8
C C6 0.55826(25) 0.3666(5) 0.47089(27) 0.5 Uiso 0.0174(13) 8
C C7 0.53878(19) 0.4766(5) 0.5208(8) 0.5 Uiso 0.0174(13) 8

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C3.50 N1.00 O10 Si5'
_chemical_formula_weight         356.47
_cell_formula_units_Z            8

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6151(27) . 1_555 N
Si1 O2 1.6096(29) . 1_555 N
Si1 O3 1.6164(20) . 1_555 N
Si1 O4 1.6051(27) . 1_554 N
Si2 O1 1.6292(30) . 1_555 N
Si2 O5 1.6192(22) . 1_555 N
Si2 O6 1.5967(25) . 1_555 N
Si2 O7 1.6117(24) . 1_555 N
Si3 O2 1.6051(24) . -2_565 N
Si3 O5 1.6086(21) . 1_555 N
Si3 O8 1.6217(29) . 1_555 N
Si3 O9 1.6173(31) . 1_555 N
Si4 O3 1.6189(29) . 1_555 N
Si4 O8 1.6192(31) . 1_555 N
Si4 O10 1.5867(19) . 101_555 N
Si5 O4 1.6084(22) . 102_646 N
Si5 O7 1.6116(27) . 1_555 N
Si5 O9 1.6264(29) . -2_564 N
Si5 O11 1.5940(18) . 1_555 N
N1 N2 1.316500(10) . 1_555 N
N1 C3 1.346300(10) . 1_555 N
N1 C6 1.443040(10) . 1_555 N
N2 C1 1.351440(10) . 1_555 N
N2 C5 1.435020(10) . 1_555 N
C1 N2 1.351440(10) . 1_555 N
C1 C2 1.385080(10) . 1_555 N
C2 C3 1.380110(10) . 1_555 N
C2 C4 1.467630(10) . 1_555 N
C3 N1 1.346300(10) . 1_555 N
C6 C7 1.524(7) . 1_555 N
C7 C7 1.528(9) . -1_666 N

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 O2 109.01(16) 1_555 . 1_555 N
O1 Si1 O3 109.74(16) 1_555 . 1_555 N
O1 Si1 O4 109.76(15) 1_555 . 1_554 N
O2 Si1 O3 109.09(14) 1_555 . 1_555 N
O2 Si1 O4 109.87(17) 1_555 . 1_554 N
O3 Si1 O4 109.36(15) 1_555 . 1_554 N
O1 Si2 O5 107.73(14) 1_555 . 1_555 N
O1 Si2 O6 110.46(16) 1_555 . 1_555 N
O1 Si2 O7 109.19(18) 1_555 . 1_555 N
O5 Si2 O6 110.88(19) 1_555 . 1_555 N
O5 Si2 O7 109.50(16) 1_555 . 1_555 N
O6 Si2 O7 109.06(13) 1_555 . 1_555 N
O5 Si3 O8 110.09(16) 1_555 . 1_555 N
O5 Si3 O9 109.34(15) 1_555 . 1_555 N
O8 Si3 O9 109.01(15) 1_555 . 1_555 N
O3 Si4 O6 108.37(15) 1_555 . -101_666 N
O3 Si4 O8 109.10(16) 1_555 . 1_555 N
O3 Si4 O10 111.04(16) 1_555 . 101_555 N
O6 Si4 O8 109.51(18) -101_666 . 1_555 N
O6 Si4 O10 109.21(18) -101_666 . 101_555 N
O8 Si4 O10 109.58(13) 1_555 . 101_555 N
O4 Si5 O7 109.44(14) 102_646 . 1_555 N
O4 Si5 O11 110.17(13) 102_646 . 1_555 N
O7 Si5 O11 110.00(16) 1_555 . 1_555 N
N1 N2 C1 109.2340(4) 1_555 . 1_555 N
N2 C1 C2 108.54750(10) 1_555 . 1_555 N
C1 C2 C3 104.3240(4) 1_555 . 1_555 N
C2 C3 N1 109.5252(7) 1_555 . 1_555 N
C3 N1 N2 108.2232(6) 1_555 . 1_555 N
N1 N2 C5 127.5559(6) 1_555 . 1_555 N
N2 N1 C6 128.87550(10) 1_555 . 1_555 N
C1 N2 C5 123.19980(20) 1_555 . 1_555 N
C1 C2 C4 128.71460(20) 1_555 . 1_555 N
C3 N1 C6 122.8981(5) 1_555 . 1_555 N
C3 C2 C4 126.9595(6) 1_555 . 1_555 N
N1 C6 C7 120.18(30) 1_555 . 1_555 N
C6 C7 C7 127.2(6) 1_555 . -1_666 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                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  'PAL 9B'
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

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

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

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

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

_diffrn_radiation_monochromator  ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

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

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

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


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Si 40.0 0.000 0.000 6.29150 2.43860 3.03530 32.3337 1.98910 0.67850 1.54100
81.6937 1.14070 International_Tables_Vol_C
O 80.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 28.0 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
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_wavelength     1.5167
_diffrn_radiation_type           synchrotron
_pd_proc_ls_prof_R_factor        0.0569
_pd_proc_ls_prof_wR_factor       0.0736
_pd_proc_ls_prof_wR_expected     0.0322
_refine_ls_R_Fsqd_factor         0.05130

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    515.246     2:   -355.460     3:    196.922     4:   -116.873    
      5:    85.7674     6:   -61.1653     7:    65.0912     8:   -88.6132    
      9:    100.605    10:   -78.8227    11:    60.0424    12:   -37.2462    
     13:    8.65949    14:    11.5681    
;

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

_pd_proc_ls_profile_function     
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =   15.312 #2(GV)   =  -11.429 #3(GW)   =    0.723
 #4(GP)   =    1.911 #5(LX)   =    5.409 #6(ptec) =    -0.41
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0045 #11(H/L) =   0.0045 #12(eta) =   0.1797
 #13(S400 ) =  7.1E-04 #14(S040 ) =  5.7E-03 #15(S004 ) =  9.7E-03
 #16(S220 ) =  3.0E-03 #17(S202 ) =  3.4E-03 #18(S022 ) =  2.7E-03
 #19(S301 ) =  5.5E-04 #20(S103 ) =  7.2E-03 #21(S121 ) =  2.8E-03
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_info_datetime           2021-04-30T01:01:25
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        5.01
_pd_meas_2theta_range_max        125.5
_pd_meas_2theta_range_inc        0.01
_pd_proc_2theta_range_min        5.01232
_pd_proc_2theta_range_max        125.50232
_pd_proc_2theta_range_inc        0.01

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1809.0 0.000553 1758.94580 1758.94434
1823.0 0.000549 1753.24438 1753.24304
1878.0 0.000532 1747.56360 1747.56226
1797.0 0.000556 1741.90356 1741.90234
1735.0 0.000576 1736.26404 1736.26282
1755.0 0.000570 1730.64539 1730.64404
1786.0 0.000560 1725.04675 1725.04541
1743.0 0.000574 1719.46887 1719.46753
1657.0 0.000604 1713.91138 1713.91003
1651.0 0.000606 1708.37415 1708.37280
1754.0 0.000570 1702.85657 1702.85535
1649.0 0.000606 1697.36035 1697.35913
1729.0 0.000578 1691.88391 1691.88269
1706.0 0.000586 1686.42761 1686.42639
1819.0 0.000550 1680.99121 1680.98999
1646.0 0.000608 1675.57507 1675.57385
1615.0 0.000619 1670.17896 1670.17786
1679.0 0.000596 1664.80286 1664.80164
1653.0 0.000605 1659.44629 1659.44507
1733.0 0.000577 1654.11023 1654.10901
1612.0 0.000620 1648.79346 1648.79224
1648.0 0.000607 1643.49658 1643.49548
1626.0 0.000615 1638.21948 1638.21838
1574.0 0.000635 1632.96204 1632.96082
1521.0 0.000657 1627.72400 1627.72278
1608.0 0.000622 1622.50525 1622.50415
1567.0 0.000638 1617.30640 1617.30530
1470.0 0.000680 1612.12695 1612.12585
1620.0 0.000617 1606.96729 1606.96606
1485.0 0.000673 1601.82617 1601.82495
1594.0 0.000627 1596.70520 1596.70410
1506.0 0.000664 1591.60291 1591.60181
1453.0 0.000688 1586.52014 1586.51904
1450.0 0.000690 1581.45642 1581.45532
1595.0 0.000627 1576.41199 1576.41089
1485.0 0.000673 1571.38623 1571.38513
1585.0 0.000631 1566.37988 1566.37891
1511.0 0.000662 1561.39233 1561.39124
1531.0 0.000653 1556.42383 1556.42285
1455.0 0.000687 1551.47424 1551.47327
1566.0 0.000639 1546.54333 1546.54224
1473.0 0.000679 1541.63074 1541.62964
1470.0 0.000680 1536.73755 1536.73657
1373.0 0.000728 1531.86267 1531.86157
1490.0 0.000671 1527.00671 1527.00574
1556.0 0.000643 1522.16919 1522.16821
1428.0 0.000700 1517.35046 1517.34949
1529.0 0.000654 1512.55005 1512.54907
1454.0 0.000688 1507.76807 1507.76709
1467.0 0.000682 1503.00415 1503.00330
1569.0 0.000637 1498.25891 1498.25793
1494.0 0.000669 1493.53198 1493.53101
1493.0 0.000670 1488.82324 1488.82239
1347.0 0.000742 1484.13293 1484.13196
1388.0 0.000720 1479.46057 1479.45972
1503.0 0.000665 1474.80627 1474.80542
1481.0 0.000675 1470.17017 1470.16919
1446.0 0.000692 1465.55212 1465.55127
1436.0 0.000696 1460.95154 1460.95068
1418.0 0.000705 1456.36963 1456.36877
1389.0 0.000720 1451.80505 1451.80420
1461.0 0.000684 1447.25867 1447.25781
1403.0 0.000713 1442.73010 1442.72925
1356.0 0.000737 1438.21899 1438.21814
1379.0 0.000725 1433.72559 1433.72473
1341.0 0.000746 1429.25024 1429.24939
1319.0 0.000758 1424.79236 1424.79150
1368.0 0.000731 1420.35205 1420.35120
1344.0 0.000744 1415.92871 1415.92786
1260.0 0.000794 1411.52356 1411.52271
1344.0 0.000744 1407.13538 1407.13452
1360.0 0.000735 1402.76489 1402.76404
1293.0 0.000773 1398.41150 1398.41077
1467.0 0.000682 1394.07568 1394.07483
1327.0 0.000754 1389.75623 1389.75549
1406.0 0.000711 1385.45471 1385.45398
1315.0 0.000760 1381.17041 1381.16956
1395.0 0.000717 1376.90295 1376.90222
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2267.0 0.000441 802.07721 1935.15271
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2709.0 0.000369 805.94849 2337.64868
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1773.0 0.000564 806.76361 1509.14905
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8152.0 0.0001227 744.38391 7593.14941
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14973.0 0.0000668 743.10492 14247.35938
17737.0 0.0000564 742.78424 16415.56055
19789.0 0.0000505 742.46332 18187.97656
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20051.0 0.0000499 741.82037 18354.42578
17617.0 0.0000568 741.49841 16549.40234
14644.0 0.0000683 741.17609 14112.57129
11731.0 0.0000852 740.85339 11592.21191
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5289.0 0.0001891 739.55945 4805.72510
4507.0 0.0002219 739.23511 4050.29224
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2974.0 0.0003362 737.28247 2672.35327
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1026.0 0.000975 733.34351 1176.08704
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878.0 0.001139 730.69385 1027.93579
878.0 0.001139 730.36133 1019.68976
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3441.0 0.0002906 716.50812 3129.19922
3860.0 0.0002591 716.16534 3539.40308
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4534.0 0.0002206 715.47919 3974.35205
4465.0 0.0002240 715.13580 3863.43164
3983.0 0.0002511 714.79224 3559.31567
3292.0 0.0003038 714.44843 3152.73364
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2361.0 0.000424 713.76019 2334.15332
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1710.0 0.000585 713.07123 1740.90808
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1357.0 0.000737 712.03632 1324.59961
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1312.0 0.000762 711.34540 1284.69397
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2308.0 0.000433 707.88000 2254.99438
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896.0 0.001116 705.09528 1005.37982
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809.0 0.001236 702.65045 887.74512
773.0 0.001294 702.30054 883.27307
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821.0 0.001218 700.89960 879.79492
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3286.0 0.0003043 690.32904 3106.04956
3918.0 0.0002552 689.97504 3851.05762
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13037.0 0.0000767 687.49451 12825.26172
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5970.0 0.0001675 685.72028 6168.47461
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912.0 0.001096 679.31903 987.09241
833.0 0.001200 678.96283 963.63116
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359.0 0.002786 305.07010 393.71024
372.0 0.002688 305.39438 392.86096
423.0 0.002364 305.72119 392.07162
365.0 . . .
_pd_meas_number_of_points        12050
_pd_proc_number_of_points        12050

_reflns_number_total             1971
_reflns_limit_h_min              0
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              -12
_reflns_limit_l_max              11
_reflns_d_resolution_high        0.853
_reflns_d_resolution_low         9.810
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
