# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Zr-BTMP_1-1_cap05_Mo
_database_code_depnum_ccdc_archive 'CCDC 2303569'
loop_
_audit_author_name
_audit_author_address
'Cabeza Aurelio'
;Universidad de Malaga
Spain
;
_audit_update_record             
;
2025-07-17 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_gsas_GSASII_version             5790
_pd_block_id                     
2024-06-27T08:01|Zr-BTMP_1-1_cap05_Mo|CabezaAurelio|BrukerD8ADVANCE
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2024-06-27T08:01

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

_pd_proc_info_datetime           2024-06-27T08:01
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_goodness_of_fit_all   10.349
_refine_ls_shift/su_max          0.0124

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.02725

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C9 O9 P3 Zr'
_chemical_formula_sum            'C9 O9 P3 Zr'
_chemical_compound_source        ? # for minerals and 
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS-II



# phase info for Zr-BTMP_1-1 follows
_pd_phase_name                   Zr-BTMP_1-1
_cell_measurement_temperature    298
_cell_length_a                   14.9761(17)
_cell_length_b                   17.2650(9)
_cell_length_c                   5.2987(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.484(4)
_cell_angle_gamma                90
_cell_volume                     1363.78(14)
_exptl_crystal_density_diffrn    2.1246

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Zr1 Zr 0.95906(31) 0.62967(26) 1.2659(9) 1.0000 Uiso 0.0110(11) 4
P1 P 1.0887(8) 0.7971(7) 1.2327(21) 1.0000 Uiso 0.0110(11) 4
P2 P 0.8385(8) 0.7118(7) 0.7111(19) 1.0000 Uiso 0.0110(11) 4
P3 P 0.5969(7) 0.9357(6) 0.8164(22) 1.0000 Uiso 0.0110(11) 4
O1 O 1.1660(14) 0.7520(12) 1.126(4) 1.0000 Uiso 0.0103(24) 4
O2 O 1.0306(15) 0.7379(11) 1.348(4) 1.0000 Uiso 0.0103(24) 4
O3 O 1.1232(15) 0.8546(13) 1.448(4) 1.0000 Uiso 0.0103(24) 4
C1 C 1.0243(18) 0.8462(16) 0.976(5) 1.0000 Uiso 0.0103(24) 4
O4 O 0.8519(13) 0.6646(12) 0.484(4) 1.0000 Uiso 0.0103(24) 4
O5 O 0.7387(13) 0.6956(15) 0.757(5) 1.0000 Uiso 0.0103(24) 4
O6 O 0.9017(14) 0.6843(12) 0.928(3) 1.0000 Uiso 0.0103(24) 4
C2 C 0.8577(21) 0.8131(13) 0.653(5) 1.0000 Uiso 0.0103(24) 4
O7 O 0.5698(14) 0.9111(12) 1.068(4) 1.0000 Uiso 0.0103(24) 4
O8 O 0.5278(15) 0.9153(13) 0.606(4) 1.0000 Uiso 0.0103(24) 4
O9 O 0.6049(14) 1.0240(10) 0.838(4) 1.0000 Uiso 0.0103(24) 4
C3 C 0.7013(15) 0.8884(18) 0.748(6) 1.0000 Uiso 0.0103(24) 4
C4 C 0.9379(17) 0.8797(18) 1.036(5) 1.0000 Uiso 0.0103(24) 4
C5 C 0.8628(15) 0.8723(18) 0.870(6) 1.0000 Uiso 0.0103(24) 4
C6 C 0.7848(15) 0.9100(18) 0.905(6) 1.0000 Uiso 0.0103(24) 4
C7 C 0.7823(17) 0.9540(21) 1.120(6) 1.0000 Uiso 0.0103(24) 4
C8 C 0.8604(18) 0.9742(22) 1.281(6) 1.0000 Uiso 0.0103(24) 4
C9 C 0.9416(17) 0.9397(17) 1.233(6) 1.0000 Uiso 0.0103(24) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
C 36 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.003 0.002
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
O 36 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.011 0.006
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
P 12 6.4345 4.1791 1.78 1.4908 1.9067 27.157 0.526 68.1645 1.1149 0.513
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.102 0.094
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Zr 4 17.8765 10.948 5.4173 3.6572 1.2762 11.916 0.1176 87.6627 2.0693 0.716
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-2.966 0.558
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_weight         436.23

# 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
Zr1 O2 2.177(15) 1_555 1_555 yes
Zr1 O4 2.150(15) 1_555 1_556 yes
Zr1 O6 2.132(15) 1_555 1_555 yes
Zr1 O7 2.164(15) 1_555 4_565 yes
Zr1 O8 2.136(15) 1_555 4_566 yes
Zr1 O9 2.109(16) 1_555 2_647 yes
P1 O1 1.547(18) 1_555 1_555 yes
P1 O2 1.510(15) 1_555 1_555 yes
P1 O3 1.562(17) 1_555 1_555 yes
P1 C1 1.803(19) 1_555 1_555 yes
P2 O4 1.485(15) 1_555 1_555 yes
P2 O5 1.561(17) 1_555 1_555 yes
P2 O6 1.494(15) 1_555 1_555 yes
P2 C2 1.803(19) 1_555 1_555 yes
P3 O7 1.491(16) 1_555 1_555 yes
P3 O8 1.488(15) 1_555 1_555 yes
P3 O9 1.532(16) 1_555 1_555 yes
P3 C3 1.830(19) 1_555 1_555 yes
O1 P1 1.547(18) 1_555 1_555 yes
O2 Zr1 2.177(15) 1_555 1_555 yes
O2 P1 1.510(15) 1_555 1_555 yes
O3 P1 1.562(17) 1_555 1_555 yes
C1 P1 1.803(19) 1_555 1_555 yes
C1 C4 1.480(20) 1_555 1_555 yes
O4 Zr1 2.150(15) 1_555 1_554 yes
O4 P2 1.485(15) 1_555 1_555 yes
O5 P2 1.561(17) 1_555 1_555 yes
O6 Zr1 2.132(15) 1_555 1_555 yes
O6 P2 1.494(15) 1_555 1_555 yes
C2 P2 1.803(19) 1_555 1_555 yes
C2 C5 1.535(19) 1_555 1_555 yes
O7 Zr1 2.164(15) 1_555 4_465 yes
O7 P3 1.491(16) 1_555 1_555 yes
O8 Zr1 2.136(15) 1_555 4_464 yes
O8 P3 1.488(15) 1_555 1_555 yes
O9 Zr1 2.109(16) 1_555 2_657 yes
O9 P3 1.532(16) 1_555 1_555 yes
C3 P3 1.830(19) 1_555 1_555 yes
C3 C6 1.482(19) 1_555 1_555 yes
C4 C1 1.480(20) 1_555 1_555 yes
C4 C5 1.365(19) 1_555 1_555 yes
C4 C9 1.469(20) 1_555 1_555 yes
C5 C2 1.535(19) 1_555 1_555 yes
C5 C4 1.365(19) 1_555 1_555 yes
C5 C6 1.366(19) 1_555 1_555 yes
C6 C3 1.482(19) 1_555 1_555 yes
C6 C5 1.366(19) 1_555 1_555 yes
C6 C7 1.372(20) 1_555 1_555 yes
C7 C6 1.372(20) 1_555 1_555 yes
C7 C8 1.423(20) 1_555 1_555 yes
C8 C7 1.423(20) 1_555 1_555 yes
C8 C9 1.399(20) 1_555 1_555 yes
C9 C4 1.469(20) 1_555 1_555 yes
C9 C8 1.399(20) 1_555 1_555 yes

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 P1 O2 106.7(15) 1_555 1_555 1_555 yes
O1 P1 O3 112.3(14) 1_555 1_555 1_555 yes
O2 P1 O3 107.3(13) 1_555 1_555 1_555 yes
O1 P1 C1 109.0(14) 1_555 1_555 1_555 yes
O2 P1 C1 109.7(15) 1_555 1_555 1_555 yes
O3 P1 C1 111.6(14) 1_555 1_555 1_555 yes
O4 P2 O5 103.5(15) 1_555 1_555 1_555 yes
O4 P2 O6 108.9(14) 1_555 1_555 1_555 yes
O5 P2 O6 111.7(15) 1_555 1_555 1_555 yes
O4 P2 C2 111.0(15) 1_555 1_555 1_555 yes
O5 P2 C2 111.8(14) 1_555 1_555 1_555 yes
O6 P2 C2 109.8(14) 1_555 1_555 1_555 yes
O7 P3 O8 111.8(15) 1_555 1_555 1_555 yes
O7 P3 O9 104.1(13) 1_555 1_555 1_555 yes
O8 P3 O9 109.5(14) 1_555 1_555 1_555 yes
O7 P3 C3 111.1(15) 1_555 1_555 1_555 yes
O8 P3 C3 107.0(14) 1_555 1_555 1_555 yes
O9 P3 C3 113.4(15) 1_555 1_555 1_555 yes
P1 C1 C4 115.8(21) 1_555 1_555 1_555 yes
P2 C2 C5 121.0(21) 1_555 1_555 1_555 yes
P3 C3 C6 117.9(17) 1_555 1_555 1_555 yes
C1 C4 C5 120.4(21) 1_555 1_555 1_555 yes
C1 C4 C9 117.1(22) 1_555 1_555 1_555 yes
C5 C4 C9 119.8(21) 1_555 1_555 1_555 yes
C2 C5 C4 121.6(21) 1_555 1_555 1_555 yes
C2 C5 C6 115.9(20) 1_555 1_555 1_555 yes
C4 C5 C6 122.1(19) 1_555 1_555 1_555 yes
C3 C6 C5 119.4(20) 1_555 1_555 1_555 yes
C3 C6 C7 121.1(20) 1_555 1_555 1_555 yes
C5 C6 C7 117.8(21) 1_555 1_555 1_555 yes
C6 C7 C8 123.2(23) 1_555 1_555 1_555 yes
C7 C8 C9 117.7(23) 1_555 1_555 1_555 yes
C4 C9 C8 117.1(22) 1_555 1_555 1_555 yes

# Difference density results
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.862
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    13.392, -6.480, 2.825, 0.207, 5.156, 0.038, 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

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

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

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
# 'flat_sheet' or 'irregular'


_diffrn_radiation_wavelength     0.70930

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Bruker D8 ADVANCE'
_diffrn_source_target            ?
_diffrn_measurement_device_type  ?
_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' 
_refine_ls_R_F_factor            0.02736
_refine_ls_R_Fsqd_factor         0.05115
_pd_proc_ls_prof_R_factor        0.02051
_pd_proc_ls_prof_wR_factor       0.02622
_gsas_proc_ls_prof_R_B_factor    0.02127
_gsas_proc_ls_prof_wR_B_factor   0.02606
_pd_proc_ls_prof_wR_expected     0.00265
_diffrn_radiation_polarisn_ratio 0.8800
_pd_proc_ls_background_function  
;
Background function: "lin interpolate" function with 20 terms:
    3.912(10)e5, 3.373(9)e5, 2.862(7)e5, 2.531(8)e5, 2.157(8)e5, 
    1.476(6)e5, 1.093(6)e5, 8.68(5)e4, 7.84(5)e4, 6.81(5)e4, 
    6.26(5)e4, 5.89(6)e4, 5.72(4)e4, 5.58(4)e4, 5.24(4)e4, 4.72(4)e4, 
    4.21(4)e4, 3.92(4)e4, 3.96(5)e4, 3.21(5)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             1683
_reflns_limit_h_min              0
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              -5
_reflns_limit_l_max              5
_reflns_d_resolution_low         11.283
_reflns_d_resolution_high        0.948

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.07500
_pd_meas_2theta_range_max        49.98900
_pd_meas_2theta_range_inc        0.01670
_pd_proc_2theta_range_min        1.03986
_pd_proc_2theta_range_max        49.95386
_pd_proc_2theta_range_inc        0.01670
_pd_proc_number_of_points        2930

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
527908 0 0 0
525985 0 0 0
499684 0 0 0
482360 0 0 0
517368 0 0 0
508197 0 0 0
486841 0 0 0
491754 0 0 0
482859 0 0 0
463958 0 0 0
477118 0 0 0
461313 0 0 0
462099 0 0 0
467748 0 0 0
473767 0 0 0
445900 0 0 0
428544 0 0 0
442182 0 0 0
442102 0 0 0
443906 0 0 0
441363 0 0 0
449620 0 0 0
435155 0 0 0
433761 0 0 0
443570 0 0 0
429771 0 0 0
420783 0 0 0
424489 0 0 0
432799 0 0 0
408693 0 0 0
412610 0 0 0
407212 0 0 0
406147 0 0 0
412310 0 0 0
425235 0 0 0
412517 0 0 0
408066 0 0 0
425488 0 0 0
412576 0 0 0
418818 0 0 0
399837 0 0 0
399255 0 0 0
402735 0 0 0
412246 0 0 0
407991 0 0 0
407907 0 0 0
419428 0 0 0
396342 0 0 0
396705 0 0 0
400472 0 0 0
405105 0 0 0
405564 0 0 0
405557 0 0 0
391299 0 0 0
376612 0 0 0
383730 0 0 0
396299 391593.261 391240.667 0.0000025233
402477 391193.402 390833.09 0.0000024846
393982 390793.813 390425.513 0.0000025382
391542 390394.507 390017.936 0.000002554
381473 389996.261 389610.359 0.0000026214
391133 389597.568 389202.783 0.0000025567
399384 389199.204 388795.206 0.0000025039
397459 388801.185 388387.629 0.000002516
404589 388403.529 387980.052 0.0000024716
396107 388006.257 387572.475 0.0000025246
378216 387609.387 387164.898 0.000002644
382138 387212.944 386757.322 0.0000026169
394024 386816.951 386349.745 0.0000025379
389548 386421.434 385942.168 0.0000025671
380384 386026.42 385534.591 0.0000026289
384492 385631.939 385127.014 0.0000026008
389221 385238.024 384719.438 0.0000025692
384465 384844.709 384311.861 0.000002601
383750 384452.031 383904.284 0.0000026059
378529 384060.033 383496.707 0.0000026418
380985 383668.758 383089.13 0.0000026248
385733 383278.253 382681.554 0.0000025925
384358 382888.573 382273.977 0.0000026017
375102 382499.773 381866.4 0.0000026659
369127 382113.175 381458.823 0.0000027091
371995 381726.339 381051.246 0.0000026882
381570 381340.591 380643.67 0.0000026208
372862 380956.015 380236.093 0.000002682
392168 380572.704 379828.516 0.0000025499
383916 380190.758 379420.939 0.0000026047
373596 379810.292 379013.362 0.0000026767
387408 379431.433 378605.785 0.0000025813
381103 379054.323 378198.209 0.000002624
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
####################################################################### 
# 
# 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_Zr-PNA_1-1
_database_code_depnum_ccdc_archive 'CCDC 2303570'
loop_
_audit_author_name
_audit_author_address
'Rosario M Perez Colodrero'
;Universidad de Malaga
Spain
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_gsas_GSASII_version             5510
_pd_block_id                     
2023-06-20T12:54|Zr-PNA_1-1|noname|BrukerD8Discover
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2023-06-20T12:54

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

_pd_proc_info_datetime           2023-06-20T12:54
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_goodness_of_fit_all   14.329
_refine_ls_shift/su_max          0.0468

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.05650

# Standard version of Phase_Template template follows
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 F2 N2 O10 P2 Zr'
_chemical_formula_sum            'C12 F2 N2 O10 P2 Zr'
_chemical_compound_source        ? # for minerals and 
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_exptl_crystal_description       polycrystalline
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_exptl_crystal_F_000             ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    300

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS-II



# phase info for Zr-PNA_1-1_Cap05 follows
_pd_phase_name                   Zr-PNA_1-1_Cap05
_cell_length_a                   5.24914(16)
_cell_length_b                   14.8202(5)
_cell_length_c                   10.6344(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.9414(19)
_cell_angle_gamma                90
_cell_volume                     827.18(5)
_exptl_crystal_density_diffrn    2.1010

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
Zr1 Zr 0.50000 0.50000 1.00000 1.0000 Uiso 0.0100(7) 2
P1 P -0.0054(10) 0.5106(4) 0.7917(4) 1.0000 Uiso 0.0157(16) 4
O1 O -0.2648(21) 0.5178(9) 0.8388(8) 1.0000 Uiso 0.0195(18) 4
O2 O 0.0556(22) 0.4198(8) 0.7331(10) 1.0000 Uiso 0.0195(18) 4
O3 O 0.1777(20) 0.5412(7) 0.8942(11) 1.0000 Uiso 0.0195(18) 4
C2 C 0.017(4) 0.6025(10) 0.6787(16) 1.0000 Uiso 0.0180(26) 4
C1 C -0.1553(31) 0.6753(12) 0.6953(16) 1.0000 Uiso 0.0180(26) 4
C3 C 0.205(3) 0.6004(10) 0.5792(16) 1.0000 Uiso 0.0180(26) 4
C4 C 0.220(3) 0.6746(11) 0.5015(17) 1.0000 Uiso 0.0180(26) 4
C5 C 0.064(3) 0.7490(9) 0.5164(18) 1.0000 Uiso 0.0180(26) 4
N1 N -0.0989(27) 0.7427(9) 0.6126(13) 1.0000 Uiso 0.018(5) 4
C6 C 0.419(3) 0.6724(10) 0.4003(16) 1.0000 Uiso 0.0180(26) 4
O4 O 0.5735(21) 0.6062(7) 0.4120(10) 1.0000 Uiso 0.0195(18) 4
O5 O 0.4047(24) 0.7283(9) 0.3164(12) 1.0000 Uiso 0.0195(18) 4
F1 F 0.5584(19) 0.6281(6) 1.0385(9) 1.0000 Uiso 0.029(4) 4

loop_
_atom_type_symbol
_atom_type_number_in_cell
_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_length_neutron
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_dispersion_source
C 24 2.31 1.02 1.5886 0.865 20.8439 10.2075 0.5687 51.6512 0.2156 0.6648
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.003 0.002
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
F 4 3.5392 2.6412 1.517 1.0243 10.2825 4.2944 0.2615 26.1476 0.2776 0.5654
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.017 0.010
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
N 4 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.006 0.003
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
O 20 3.0485 2.2868 1.5463 0.867 13.2771 5.7011 0.3239 32.9089 0.2508 0.5805
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.011 0.006
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
P 4 6.4345 4.1791 1.78 1.4908 1.9067 27.157 0.526 68.1645 1.1149 0.513
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py 0.102 0.094
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Zr 2 17.8765 10.948 5.4173 3.6572 1.2762 11.916 0.1176 87.6627 2.0693 0.716
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py -2.966 0.558
https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            2
_chemical_formula_weight         523.3

# 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
Zr1 O1 2.145(9) 1_555 1_655 yes
Zr1 O1 2.145(9) 1_555 3_567 yes
Zr1 O3 2.107(11) 1_555 1_555 yes
Zr1 O3 2.107(11) 1_555 3_667 yes
Zr1 F1 1.966(9) 1_555 1_555 yes
Zr1 F1 1.966(9) 1_555 3_667 yes
P1 O1 1.463(10) 1_555 1_555 yes
P1 O2 1.518(12) 1_555 1_555 yes
P1 O3 1.512(11) 1_555 1_555 yes
P1 C2 1.821(14) 1_555 1_555 yes
O1 Zr1 2.145(9) 1_555 1_455 yes
O1 P1 1.463(10) 1_555 1_555 yes
O2 P1 1.518(12) 1_555 1_555 yes
O3 Zr1 2.107(11) 1_555 1_555 yes
O3 P1 1.512(11) 1_555 1_555 yes
C2 P1 1.821(14) 1_555 1_555 yes
C2 C1 1.419(18) 1_555 1_555 yes
C2 C3 1.460(17) 1_555 1_555 yes
C1 C2 1.419(18) 1_555 1_555 yes
C1 N1 1.366(17) 1_555 1_555 yes
C3 C2 1.460(17) 1_555 1_555 yes
C3 C4 1.379(17) 1_555 1_555 yes
C4 C3 1.379(17) 1_555 1_555 yes
C4 C5 1.384(17) 1_555 1_555 yes
C4 C6 1.513(16) 1_555 1_555 yes
C5 C4 1.384(17) 1_555 1_555 yes
C5 N1 1.346(18) 1_555 1_555 yes
N1 C1 1.366(17) 1_555 1_555 yes
N1 C5 1.346(18) 1_555 1_555 yes
C6 C4 1.513(16) 1_555 1_555 yes
C6 O4 1.277(15) 1_555 1_555 yes
C6 O5 1.219(16) 1_555 1_555 yes
O4 C6 1.277(15) 1_555 1_555 yes
O5 C6 1.219(16) 1_555 1_555 yes
F1 Zr1 1.966(9) 1_555 1_555 yes

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
O3 Zr1 O3 180 1_555 1_555 3_667 yes
O3 Zr1 F1 87.3(4) 1_555 1_555 1_555 yes
O3 Zr1 F1 92.7(4) 3_667 1_555 1_555 yes
O3 Zr1 F1 92.7(4) 1_555 1_555 3_667 yes
O3 Zr1 F1 87.3(4) 3_667 1_555 3_667 yes
F1 Zr1 F1 180 1_555 1_555 3_667 yes
O1 P1 O2 114.2(8) 1_555 1_555 1_555 yes
O1 P1 O3 108.4(7) 1_555 1_555 1_555 yes
O2 P1 O3 115.2(8) 1_555 1_555 1_555 yes
O1 P1 C2 103.9(8) 1_555 1_555 1_555 yes
O2 P1 C2 112.1(7) 1_555 1_555 1_555 yes
O3 P1 C2 101.8(9) 1_555 1_555 1_555 yes
Zr1 O3 P1 142.5(7) 1_555 1_555 1_555 yes
P1 C2 C1 116.1(13) 1_555 1_555 1_555 yes
P1 C2 C3 120.9(13) 1_555 1_555 1_555 yes
C1 C2 C3 123.0(13) 1_555 1_555 1_555 yes
C2 C1 N1 109.3(13) 1_555 1_555 1_555 yes
C2 C3 C4 117.6(14) 1_555 1_555 1_555 yes
C3 C4 C5 121.7(14) 1_555 1_555 1_555 yes
C3 C4 C6 117.2(14) 1_555 1_555 1_555 yes
C5 C4 C6 121.1(15) 1_555 1_555 1_555 yes
C4 C5 N1 114.6(14) 1_555 1_555 1_555 yes
C1 N1 C5 133.4(14) 1_555 1_555 1_555 yes
C4 C6 O4 113.1(14) 1_555 1_555 1_555 yes
C4 C6 O5 118.0(15) 1_555 1_555 1_555 yes
O4 C6 O5 128.7(15) 1_555 1_555 1_555 yes
_pd_proc_ls_pref_orient_corr     
'March-Dollase correction coef. = 1.000 axis = [0, 0, 1]'
_pd_proc_ls_profile_function     
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    13.392, -6.480, 2.825, 0.207, 5.156, 0.040, 

;

# Standard version of Instrument_Template template follows
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

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

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

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
# 'flat_sheet' or 'irregular'


_diffrn_radiation_wavelength     0.70930

_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Bruker D8 DISCOVER'
_diffrn_source_target            ?
_diffrn_measurement_device_type  'Bruker D8 DISCOVER'
_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' 
_refine_ls_R_F_factor            0.02701
_refine_ls_R_Fsqd_factor         0.04424
_pd_proc_ls_prof_R_factor        0.03761
_pd_proc_ls_prof_wR_factor       0.05479
_gsas_proc_ls_prof_R_B_factor    0.04221
_gsas_proc_ls_prof_wR_B_factor   0.25552
_pd_proc_ls_prof_wR_expected     0.00399
_diffrn_radiation_polarisn_ratio 0.8800
_pd_proc_ls_background_function  
;
Background function: "lin interpolate" function with 16 terms:
    1.211(7)e5, 1.040(5)e5, 8.52(4)e4, 6.77(5)e4, 4.14(4)e4, 
    3.24(4)e4, 2.82(3)e4, 2.58(3)e4, 2.45(3)e4, 2.328(27)e4, 
    2.201(28)e4, 1.930(28)e4, 1.874(28)e4, 1.696(25)e4, 1.59(3)e4, 
    1.55(4)e4, 
;

# STRUCTURE FACTOR TABLE
_reflns_number_total             1459
_reflns_limit_h_min              0
_reflns_limit_h_max              6
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -12
_reflns_limit_l_max              12
_reflns_d_resolution_low         8.639
_reflns_d_resolution_high        0.840

# POWDER DATA TABLE
_pd_meas_2theta_range_min        1.32530
_pd_meas_2theta_range_max        49.98910
_pd_meas_2theta_range_inc        0.01670
_pd_proc_2theta_range_min        1.29360
_pd_proc_2theta_range_max        49.95740
_pd_proc_2theta_range_inc        0.01670
_pd_proc_number_of_points        2915

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
118722.1 121117.03 121092.443 0.000008423
120691.8 121029.431 121004.609 0.0000082856
121970.3 120941.835 120916.775 0.0000081987
120489.6 120854.243 120828.941 0.0000082995
118475.2 120766.654 120741.107 0.0000084406
116587.6 120679.069 120653.272 0.0000085772
117113.5 120591.488 120565.438 0.0000085387
120824.6 120503.911 120477.604 0.0000082765
118989.8 120416.337 120389.77 0.0000084041
122380.3 120328.767 120301.936 0.0000081712
119923.3 120241.202 120214.101 0.0000083387
120680.8 120153.64 120126.267 0.0000082863
117664.8 120066.083 120038.433 0.0000084987
116095.7 119978.529 119950.599 0.0000086136
115052.8 119890.981 119862.765 0.0000086917
115938.6 119803.436 119774.93 0.0000086253
118834.4 119715.896 119687.096 0.0000084151
120986.4 119628.361 119599.262 0.0000082654
112930.7 119540.831 119511.428 0.000008855
117477.3 119453.305 119423.594 0.0000085123
114418 119365.785 119335.759 0.0000087399
113907.2 119278.269 119247.925 0.0000087791
112190.8 119190.759 119160.091 0.0000089134
116260.1 119103.254 119072.257 0.0000086014
119507.9 119015.754 118984.423 0.0000083676
117247.5 118928.26 118896.588 0.000008529
121379 118840.771 118808.754 0.0000082387
119959.2 118753.288 118720.92 0.0000083362
120000.5 118665.812 118633.086 0.0000083333
115960 118578.341 118545.252 0.0000086237
115042.4 118490.876 118457.417 0.0000086924
113000.1 118403.418 118369.583 0.0000088495
117469.3 118315.966 118281.749 0.0000085129
119594 118228.521 118193.915 0.0000083616
119621.9 118141.082 118106.081 0.0000083597
112614.3 118053.65 118018.247 0.0000088799
112669.6 117966.226 117930.412 0.0000088755
112304.5 117878.809 117842.578 0.0000089044
112487.9 117791.399 117754.744 0.0000088898
113415.1 117703.997 117666.91 0.0000088172
114588.6 117616.602 117579.076 0.0000087269
117427.1 117529.216 117491.241 0.0000085159
121274.8 117441.838 117403.407 0.0000082457
121740.6 117354.468 117315.573 0.0000082142
118365.5 117267.107 117227.739 0.0000084484
117272.2 117179.754 117139.905 0.0000085272
118438.8 117092.411 117052.07 0.0000084432
118681.6 117005.077 116964.236 0.0000084259
112056.2 116917.753 116876.402 0.0000089241
114040.6 116830.438 116788.568 0.0000087688
115625.3 116743.133 116700.734 0.0000086486
120962.3 116655.839 116612.899 0.000008267
120464.3 116568.555 116525.065 0.0000083012
118416 116481.285 116437.231 0.0000084448
118632.1 116394.023 116349.397 0.0000084294
120317.6 116306.773 116261.563 0.0000083113
119421.7 116219.534 116173.728 0.0000083737
117900.9 116132.308 116085.894 0.0000084817
112508.3 116045.093 115998.06 0.0000088882
114000.8 115957.892 115910.226 0.0000087719
115815.9 115870.703 115822.392 0.0000086344
115607.3 115783.529 115734.557 0.00000865
120078.4 115696.367 115646.723 0.0000083279
115994.3 115609.221 115558.889 0.0000086211
115426.8 115522.089 115471.055 0.0000086635
114321.5 115434.972 115383.221 0.0000087473
118628 115347.87 115295.386 0.0000084297
114797.6 115260.785 115207.552 0.000008711
110940.4 115173.716 115119.718 0.0000090138
112707.5 115086.664 115031.884 0.0000088725
114897.6 114999.629 114944.05 0.0000087034
113362.4 114912.612 114856.215 0.0000088213
115278.9 114825.615 114768.381 0.0000086746
113392.6 114738.636 114680.547 0.0000088189
113244.2 114651.677 114592.713 0.0000088305
117633.2 114564.738 114504.879 0.000008501
121363.2 114477.821 114417.044 0.0000082397
115612.1 114390.925 114329.21 0.0000086496
114277.1 114304.051 114241.376 0.0000087507
114776.8 114217.201 114153.542 0.0000087126
112530.4 114130.375 114065.708 0.0000088865
113073.1 114043.573 113977.873 0.0000088438
112807.3 113956.797 113890.039 0.0000088647
114439.7 113870.048 113802.205 0.0000087382
119879.3 113783.325 113714.371 0.0000083417
117848 113696.631 113626.537 0.0000084855
117700.9 113609.967 113538.702 0.0000084961
116265.8 113523.332 113450.868 0.000008601
115758.1 113436.73 113363.034 0.0000086387
109491 113350.159 113275.2 0.0000091332
113015.5 113263.622 113187.366 0.0000088483
113793.1 113177.121 113099.531 0.0000087879
114369.6 113090.655 113011.697 0.0000087436
111150.4 113004.227 112923.863 0.0000089968
114856.7 112917.838 112836.029 0.0000087065
118172 112831.49 112748.195 0.0000084622
115754.2 112745.184 112660.36 0.000008639
113462.7 112658.922 112572.526 0.0000088135
114375.5 112572.705 112484.692 0.0000087431
111229.6 112486.535 112396.858 0.0000089904
114689.2 112400.415 112309.024 0.0000087192
113778.2 112314.345 112221.189 0.000008789
115044.9 112228.33 112133.355 0.0000086923
115626.6 112142.37 112045.521 0.0000086485
111867.4 112056.467 111957.687 0.0000089392
115166.7 111970.626 111869.853 0.0000086831
111973.4 111884.847 111782.018 0.0000089307
111143.9 111799.91 111694.184 0.0000089973
112859.7 111714.271 111606.35 0.0000088606
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19428.7 20619.927 16731.267 0.0000514702
20591 20929.625 16725.905 0.0000485649
22363.1 21025.915 16720.542 0.0000447165
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20461.6 20909.879 16704.456 0.000048872
19081 20763.171 16699.094 0.0000524082
20110.8 20528.457 16693.732 0.0000497245
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19961.8 20306.503 16677.646 0.0000500957
22431.4 20610.93 16672.283 0.0000445804
22902 21179.617 16666.921 0.0000436643
20967.7 21990.867 16661.559 0.0000476924
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21816.2 24374.066 16650.835 0.0000458375
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26920.7 28249.841 16640.111 0.0000371461
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30031.2 31802.377 16629.387 0.0000332987
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21124.2 21275.054 16602.576 0.0000473391
18964.8 20209.269 16597.214 0.0000527293
18595.9 19544.437 16591.852 0.0000537753
20188.2 19136.082 16586.49 0.0000495339
19466.5 18894.035 16581.128 0.0000513703
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19838.8 18668.583 16570.403 0.0000504063
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22022.7 21586.529 16516.782 0.0000454077
22827.6 21550.297 16511.42 0.0000438066
21497.9 20918.642 16506.058 0.0000465162
21440.4 20215.867 16500.696 0.0000466409
20052.9 19738.968 16495.334 0.0000498681
20133.7 19548.489 16489.972 0.000049668
19773.3 19631.328 16484.609 0.0000505732
19114.6 19935.022 16479.247 0.000052316
21344.6 20333.972 16473.885 0.0000468503
18835.8 20599.457 16468.523 0.0000530904
19344.1 20695.648 16463.161 0.0000516953
21899.7 20899.733 16457.799 0.0000456627
24063.4 21397.079 16452.437 0.0000415569
23114.8 22093.525 16447.075 0.0000432623
23219.6 22588.45 16441.713 0.0000430671
24284.2 22551.788 16436.35 0.000041179
24671.8 22319.853 16430.988 0.0000405321
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22751.2 23040.33 16420.264 0.0000439537
22774.8 24072.908 16414.902 0.0000439082
22676.5 25217.979 16409.54 0.0000440985
25574.7 26157.02 16404.178 0.0000391011
24867.2 26470.992 16398.816 0.0000402136
27543.2 26066.365 16393.454 0.0000363066
26043.4 25497.594 16388.091 0.0000383974
27028.6 25384.012 16382.729 0.0000369978
28285.7 25827.059 16377.367 0.0000353536
27121.6 26541.514 16372.005 0.000036871
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27808.2 27032.905 16361.281 0.0000359606
26108.5 26578.973 16355.919 0.0000383017
27977.9 25760.038 16350.557 0.0000357425
25269.2 24649.517 16345.194 0.0000395739
25819.3 23616.611 16339.832 0.0000387307
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23228.5 21926.232 16329.108 0.0000430506
21212 20899.883 16323.746 0.0000471431
20086.2 19965.146 16318.384 0.0000497854
21801.1 19283.233 16313.022 0.0000458692
20425.7 18845.546 16307.66 0.0000489579
19829.9 18591.714 16302.298 0.0000504289
19514.4 18470.655 16296.935 0.0000512442
18340.8 18449.089 16291.573 0.0000545232
18139.2 18500.457 16286.211 0.0000551292
20154.4 18633.204 16280.849 0.000049617
18370.8 18899.749 16275.487 0.0000544342
17803.5 19367.62 16270.125 0.0000561687
19251.9 20076.386 16264.763 0.0000519429
21158.5 20971.14 16259.401 0.0000472623
22985.8 21938.191 16254.039 0.0000435051
22193.9 22983.647 16248.676 0.0000450574
23684.4 23999.66 16243.314 0.0000422219
24114.1 24450.045 16237.952 0.0000414695
23207.1 24043.499 16232.59 0.0000430903
24355.9 23274.711 16227.228 0.0000410578
24115 22655.32 16221.866 0.000041468
23597.4 22272.629 16216.504 0.0000423776
20271.3 21917.99 16211.142 0.0000493308
21459.9 21473.08 16205.78 0.0000465985
21220.5 21018.264 16200.417 0.0000471242
18972.4 20660.204 16195.055 0.0000527081
21556.2 20497.114 16189.693 0.0000463904
20696.8 20568.213 16184.331 0.0000483166
20217.5 20754.557 16178.969 0.0000494621
20825.5 20860.582 16173.607 0.0000480181
19320.4 20911.749 16168.245 0.0000517588
19594 20981.714 16162.883 0.000051036
21278.7 20905.781 16157.52 0.0000469954
20085.8 20583.935 16152.158 0.0000497864
21142.8 20283.036 16146.796 0.0000472974
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20350.7 20693.189 16136.072 0.0000491384
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20715.9 22267.696 16125.348 0.0000482721
21862.2 22715.941 16119.986 0.0000457411
24231.7 22570.771 16114.624 0.0000412683
25301.8 22051.437 16109.261 0.0000395229
20576.8 21473.837 16103.899 0.0000485984
20397.4 21131.487 16098.537 0.0000490259
20013.3 21259.051 16093.175 0.0000499668
20549.2 21920.949 16087.813 0.0000486637
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23404.9 23816.794 16077.089 0.0000427261
22927.4 24089.122 16071.727 0.0000436159
25440 23776.004 16066.365 0.0000393082
22021.8 22996.299 16061.002 0.0000454095
21037.3 21994.643 16055.64 0.0000475346
22367.6 21180.202 16050.278 0.0000447075
21426.4 20772.824 16044.916 0.0000466714
19619.6 20821.977 16039.554 0.0000509694
20120 21301.358 16034.192 0.0000497018
21925.1 22133.417 16028.83 0.0000456098
22438.3 23134.003 16023.468 0.0000445667
23893.8 23969.058 16018.106 0.0000418519
26057.1 24368.428 16012.743 0.0000383773
23750 24437.741 16007.381 0.0000421053
24388.2 24568.222 16002.019 0.0000410034
23266.1 24898.424 15996.657 0.000042981
24360.1 25335.028 15991.295 0.0000410507
25506.7 25636.398 15985.933 0.0000392054
27732.1 25736.412 15980.571 0.0000360593
28092.8 25916.901 15975.209 0.0000355963
28081.3 26110.462 15969.847 0.0000356109
26848.1 25821.385 15964.484 0.0000372466
25108.1 25055.029 15959.122 0.0000398278
23955.9 24124.711 15953.76 0.0000417434
22963.9 23193.756 15948.398 0.0000435466
21798.1 22458.866 15943.036 0.0000458756
21389.6 22019.964 15937.674 0.0000467517
20132.9 21921.903 15932.312 0.0000496699
21450.3 22102.493 15926.95 0.0000466194
19758.7 22211.523 15922.383 0.0000506106
20992.9 21962.522 15920.004 0.0000476352
20537.9 21502.541 15917.625 0.0000486905
20130 20959.285 15915.246 0.0000496771
23323.6 20373.389 15912.867 0.000042875
22869.7 19940.412 15910.488 0.000043726
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20317 19932.015 15905.73 0.0000492199
22259.7 20076.78 15903.351 0.0000449242
21375.7 20006.939 15900.972 0.0000467821
20540.2 19797.693 15898.593 0.000048685
18699.8 19719.906 15896.213 0.0000534765
18980.3 19877.808 15893.834 0.0000526862
18704.1 20108.221 15891.455 0.0000534642
19815 20119.492 15889.076 0.0000504668
19775.1 19828.868 15886.697 0.0000505686
22513.7 19411.878 15884.318 0.0000444174
20158.8 19056.021 15881.939 0.0000496061
20146.1 18864.172 15879.56 0.0000496374
18928.1 18815.428 15877.181 0.0000528315
16603.1 18784.784 15874.802 0.0000602297
20945.8 18706.32 15872.423 0.0000477423
20304.1 18566.46 15870.044 0.0000492511
17849.3 18348.674 15867.665 0.0000560246
17214.1 18123.995 15865.286 0.0000580919
17909.3 17958.825 15862.907 0.0000558369
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19836.3 17838.319 15858.149 0.0000504126
17121 17859.411 15855.77 0.0000584078
16819.4 17950.463 15853.391 0.0000594552
15531.9 18103.125 15851.012 0.0000643836
16191.7 18252.97 15848.633 0.00006176
19658 18394.598 15846.253 0.0000508699
17497 18603.527 15843.874 0.0000571527
19421.9 18919.454 15841.495 0.0000514883
19782.5 19271.908 15839.116 0.0000505497
19746 19513.671 15836.737 0.0000506432
20739.7 19558.788 15834.358 0.0000482167
19034.5 19387.866 15831.979 0.0000525362
19241.3 19053.947 15829.6 0.0000519715
18427 18694.941 15827.221 0.0000542682
16310.9 18430.525 15824.842 0.0000613087
17500.1 18320.636 15822.463 0.0000571425
18934.3 18341.326 15820.084 0.0000528142
19607.4 18369.272 15817.705 0.0000510012
19064 18309.786 15815.326 0.0000524549
16977.5 18217.263 15812.947 0.0000589015
17503 18162.862 15810.568 0.0000571331
17013.2 18152.121 15808.189 0.0000587779
17530.6 18146.753 15805.81 0.0000570431
18040.9 18119.245 15803.431 0.0000554296
18715.6 18091.238 15801.052 0.0000534314
16867.6 18130.24 15798.673 0.0000592853
16035 18303.304 15796.294 0.0000623636
16757.8 18646.425 15793.914 0.0000596737
18261.3 19140.291 15791.535 0.0000547606
20274.2 19636.59 15789.156 0.0000493238
20530 19950.483 15786.777 0.0000487092
21058.3 20163.673 15784.398 0.0000474872
20777.9 20468.528 15782.019 0.0000481281
19941.2 20837.733 15779.64 0.0000501474
20452.3 21103.382 15777.261 0.0000488943
20779.5 21185.708 15774.882 0.0000481244
20881.6 21276.117 15772.503 0.0000478891
22479.8 21654.476 15770.124 0.0000444844
25494.2 22368.208 15767.745 0.0000392246
25384.9 23197.971 15765.366 0.0000393935
26024.4 23932.411 15762.987 0.0000384255
23692 24545.193 15760.608 0.0000422083
27272.6 24917.709 15758.229 0.0000366668
27710.2 24900.57 15755.85 0.0000360878
27048.4 24384.407 15753.471 0.0000369708
25989.7 23378.751 15751.092 0.0000384768
19779.3 22323.845 15748.713 0.0000505579
23267.1 21676.386 15746.334 0.0000429791
23523 21579.158 15743.955 0.0000425116
24288.9 21932.02 15741.575 0.0000411711
22173.2 22413.214 15739.196 0.0000450995
23928.5 22662.099 15736.817 0.0000417912
24194.2 22737.154 15734.438 0.0000413322
25586.5 23033.562 15732.059 0.0000390831
24087.5 23842.655 15729.68 0.0000415153
23507.5 25168.174 15727.301 0.0000425396
26040.7 26734.583 15724.922 0.0000384014
26787.1 28235.606 15722.543 0.0000373314
29777.6 29250.73 15720.164 0.0000335823
24409 29292.809 15717.785 0.0000409685
27820.6 28294.29 15715.406 0.0000359446
28900.5 26534.793 15713.027 0.0000346015
28968.6 24665.52 15710.648 0.0000345201
27461.2 23279.298 15708.269 0.000036415
23178.7 22527.145 15705.89 0.0000431431
21025.7 22235.999 15703.511 0.0000475608
18380.2 22177.685 15701.132 0.0000544064
21026.8 22337.832 15698.753 0.0000475584
23256.6 22789.878 15696.374 0.0000429985
21604.1 23343.825 15693.995 0.0000462875
20471.3 23641.776 15691.616 0.0000488489
24358.3 23557.016 15689.236 0.0000410538
25231.5 23171.21 15686.857 0.000039633
25403.3 22611.222 15684.478 0.000039365
22639.3 22087.524 15682.099 0.000044171
19690 21814.701 15679.72 0.0000507872
21751.6 21888.134 15677.341 0.0000459736
21966.5 22194.101 15674.962 0.0000455239
20343.4 22422.537 15672.583 0.000049156
21454.9 22349.857 15670.204 0.0000466094
24781.2 22018.173 15667.825 0.0000403532
23175 21573.876 15665.446 0.0000431499
20058.9 21153.073 15663.067 0.0000498532
24628.1 20899.249 15660.688 0.000040604
22979.7 20884.889 15658.309 0.0000435167
21133.6 21020.498 15655.93 0.000047318
19741.7 21113.415 15653.551 0.0000506542
19177.4 21041.778 15651.172 0.0000521447
22720.3 20824.593 15648.793 0.0000440135
23059.7 20613.688 15646.414 0.0000433657
19489.6 20581.471 15644.035 0.0000513094
17608.5 20758.968 15641.656 0.0000567908
21177.5 21028.002 15639.277 0.0000472199
22982 21221.914 15636.897 0.0000435123
21917.4 21346.111 15634.518 0.0000456258
20866.6 21622.379 15632.139 0.0000479235
25020.4 22172.135 15629.76 0.0000399674
23849.3 22895.81 15627.381 0.00004193
22054.1 23651.533 15625.002 0.000045343
27946.3 24372.155 15622.623 0.0000357829
22249.9 25019.038 15620.244 0.000044944
20731.2 25481.681 15617.865 0.0000482365
27401.2 25518.793 15615.486 0.0000364948
31120.5 24976.734 15613.107 0.0000321332
25682.7 24200.673 15610.728 0.0000389367
22881.1 23620.22 15608.349 0.0000437042
21414.3 23312.002 15605.97 0.0000466978
21127.2 23127.336 15603.591 0.0000473323
21676.5 22893.931 15601.212 0.0000461329
19429.3 22542.676 15598.833 0.0000514687
24140 22081.916 15596.454 0.000041425
22415.7 21534.563 15594.075 0.0000446116
19957.6 21008.047 15591.696 0.0000501062
19435.6 20618.212 15589.317 0.000051452
19733.1 20422.135 15586.938 0.0000506763
18021.6 20424.219 15584.558 0.000055489
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22633.6 21164.449 15579.8 0.0000441821
24650.7 21643.375 15577.421 0.0000405668
26325 21679.237 15575.042 0.0000379867
20212 21241.734 15572.663 0.0000494756
16939.7 20739.479 15570.284 0.0000590329
19173.5 20443.403 15567.905 0.0000521553
19810.9 20301.119 15565.526 0.0000504773
20867.7 20181.728 15563.147 0.0000479209
19659.1 20092 15560.768 0.000050867
23274.7 20059.686 15558.389 0.0000429651
21759 20099.374 15556.01 0.000045958
19662.4 20268.303 15553.631 0.0000508585
16242.1 20571.697 15551.252 0.0000615684
22518.9 20981.793 15548.873 0.0000444071
23953.5 21457.583 15546.494 0.0000417476
21241.3 21871.039 15544.115 0.0000470781
17496.1 22167.356 15541.736 0.0000571556
17682.1 22302.791 15539.357 0.0000565544
24066.4 22070.006 15536.978 0.0000415517
20439.2 21497.793 15534.599 0.0000489256
17691.7 20870.665 15532.219 0.0000565237
20677.5 20339.351 15529.84 0.0000483617
16871.2 19966.719 15527.461 0.0000592726
21031.9 19776.407 15525.082 0.0000475468
23489.6 19681.137 15522.703 0.000042572
26521.8 19560.476 15520.324 0.0000377048
30060.8 19419.816 15517.945 0.0000332659
26848.7 19401.581 15515.566 0.0000372458
18539.2 19623.056 15513.187 0.0000539398
19294.3 20099.102 15510.808 0.0000518288
20307.6 20788.347 15508.429 0.0000492426
22933.7 21485.223 15506.05 0.000043604
28946.2 21788.424 15503.671 0.0000345468
28851.4 21491.108 15501.292 0.0000346604
23602 20750.13 15498.913 0.0000423693
18298.8 19864.128 15496.534 0.0000546484
10468.6 19106.894 15494.155 0.0000955238
11217.1 18542.681 15491.776 0.0000891496
16140.4 18062.483 15489.397 0.0000619563
17101.3 17600.975 15487.018 0.0000584751
17112 17202.534 15484.639 0.0000584385
14836.6 16906.913 15482.26 0.0000674009
15459.2 16712.366 15479.88 0.0000646864
10130.3 16596.938 15477.501 0.0000987138
18647 16526.135 15475.122 0.0000536279
15614.4 16464.015 15472.743 0.0000640434
12857.9 16401.963 15470.364 0.0000777732
19458.3 16344.406 15467.985 0.000051392
22384.7 16274.391 15465.606 0.0000446734
15512 16177.767 15463.227 0.0000644662
2338.5 16072.519 15460.848 0.0004276245

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