# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CoNi-MET(Co1Ni4)
_database_code_depnum_ccdc_archive 'CCDC 2379505'
loop_
_audit_author_name
_audit_author_address
'Minling Zheng'
;Guangdong university of Technology
China
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_gsas_GSASII_version             5775

# phase info for MET-4 follows
_pd_phase_name                   MET-4
_cell_measurement_temperature    300
_cell_length_a                   17.0812(29)
_cell_length_b                   17.0812
_cell_length_c                   17.0812
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4983.7(26)
_exptl_crystal_density_diffrn    2.6470
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_diffrn_measurement_device_type  'SmartLabTM 9kW'
_diffrn_radiation_type           'Cu K\a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+3/4, -y+1/4, z+1/2'
'x+1/4, y+3/4, -z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+3/4, -y+1/2, z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'-x+1/2, y+1/4, z+3/4'
'z, x, y'
'-z, -x, -y'
'z+1/2, -x+3/4, -y+1/4'
'-z+1/2, x+1/4, y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/4, x+3/4, -y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'z+3/4, -x+1/2, y+1/4'
'y, z, x'
'-y, -z, -x'
'-y+1/4, z+1/2, -x+3/4'
'y+3/4, -z+1/2, x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+1/2, z+1/4, x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'y+1/4, z+3/4, -x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y+1/4, -x+3/4, z+1/2'
'-y, -x, -z'
'y, x, z'
'y+1/4, -x+1/2, z+3/4'
'-y+3/4, x+1/2, -z+1/4'
'-y+1/2, x+3/4, z+1/4'
'y+1/2, -x+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/4, -z+3/4, y+1/2'
'-x+1/2, z+3/4, y+1/4'
'x+1/2, -z+1/4, -y+3/4'
'-x, -z, -y'
'x, z, y'
'x+1/4, -z+1/2, y+3/4'
'-x+3/4, z+1/2, -y+1/4'
'z+3/4, y+1/4, -x+1/2'
'-z+1/4, -y+3/4, x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+3/4, y+1/2, -x+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, -y+1/4, -x+3/4'
'-z, -y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x+3/4, -y+3/4, z'
'x+1/4, y+1/4, -z'
'-x+1/4, y, -z+1/4'
'x+3/4, -y, z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'-x+1/2, y+3/4, z+1/4'
'z, x+1/2, y+1/2'
'-z, -x+1/2, -y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/2, x+3/4, y+1/4'
'-z+3/4, -x+3/4, y'
'z+1/4, x+1/4, -y'
'-z+1/4, x, -y+1/4'
'z+3/4, -x, y+3/4'
'y, z+1/2, x+1/2'
'-y, -z+1/2, -x+1/2'
'-y+1/4, z, -x+1/4'
'y+3/4, -z, x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/2, z+3/4, x+1/4'
'-y+3/4, -z+3/4, x'
'y+1/4, z+1/4, -x'
'y+3/4, x+3/4, -z'
'-y+1/4, -x+1/4, z'
'-y, -x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y+1/4, -x, z+1/4'
'-y+3/4, x, -z+3/4'
'-y+1/2, x+1/4, z+3/4'
'y+1/2, -x+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'-x+1/4, -z+1/4, y'
'-x+1/2, z+1/4, y+3/4'
'x+1/2, -z+3/4, -y+1/4'
'-x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x+1/4, -z, y+1/4'
'-x+3/4, z, -y+3/4'
'z+3/4, y+3/4, -x'
'-z+1/4, -y+1/4, x'
'z+1/4, -y, x+1/4'
'-z+3/4, y, -x+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, -y+3/4, -x+1/4'
'-z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/4, -y+1/4, z'
'x+3/4, y+3/4, -z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/4, -y+1/2, z+3/4'
'x, -y+3/4, -z+3/4'
'-x, y+1/4, z+1/4'
'z+1/2, x, y+1/2'
'-z+1/2, -x, -y+1/2'
'z, -x+3/4, -y+3/4'
'-z, x+1/4, y+1/4'
'-z+1/4, -x+1/4, y'
'z+3/4, x+3/4, -y'
'-z+3/4, x+1/2, -y+1/4'
'z+1/4, -x+1/2, y+3/4'
'y+1/2, z, x+1/2'
'-y+1/2, -z, -x+1/2'
'-y+3/4, z+1/2, -x+1/4'
'y+1/4, -z+1/2, x+3/4'
'y, -z+3/4, -x+3/4'
'-y, z+1/4, x+1/4'
'-y+1/4, -z+1/4, x'
'y+3/4, z+3/4, -x'
'y+1/4, x+1/4, -z'
'-y+3/4, -x+3/4, z'
'-y+1/2, -x, -z+1/2'
'y+1/2, x, z+1/2'
'y+3/4, -x+1/2, z+1/4'
'-y+1/4, x+1/2, -z+3/4'
'-y, x+3/4, z+3/4'
'y, -x+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'-x+3/4, -z+3/4, y'
'-x, z+3/4, y+3/4'
'x, -z+1/4, -y+1/4'
'-x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'x+3/4, -z+1/2, y+1/4'
'-x+1/4, z+1/2, -y+3/4'
'z+1/4, y+1/4, -x'
'-z+3/4, -y+3/4, x'
'z+3/4, -y+1/2, x+1/4'
'-z+1/4, y+1/2, -x+3/4'
'-z, y+3/4, x+3/4'
'z, -y+1/4, -x+1/4'
'-z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/4, -y+3/4, z+1/2'
'x+3/4, y+1/4, -z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/4, -y, z+1/4'
'x, -y+1/4, -z+1/4'
'-x, y+3/4, z+3/4'
'z+1/2, x+1/2, y'
'-z+1/2, -x+1/2, -y'
'z, -x+1/4, -y+1/4'
'-z, x+3/4, y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'z+3/4, x+1/4, -y+1/2'
'-z+3/4, x, -y+3/4'
'z+1/4, -x, y+1/4'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, -x'
'-y+3/4, z, -x+3/4'
'y+1/4, -z, x+1/4'
'y, -z+1/4, -x+1/4'
'-y, z+3/4, x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, z+1/4, -x+1/2'
'y+1/4, x+3/4, -z+1/2'
'-y+3/4, -x+1/4, z+1/2'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, z'
'y+3/4, -x, z+3/4'
'-y+1/4, x, -z+1/4'
'-y, x+1/4, z+1/4'
'y, -x+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'-x+3/4, -z+1/4, y+1/2'
'-x, z+1/4, y+1/4'
'x, -z+3/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'x+3/4, -z, y+3/4'
'-x+1/4, z, -y+1/4'
'z+1/4, y+3/4, -x+1/2'
'-z+3/4, -y+1/4, x+1/2'
'z+3/4, -y, x+3/4'
'-z+1/4, y, -x+1/4'
'-z, y+1/4, x+1/4'
'z, -y+3/4, -x+3/4'
'-z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
H 1.0 0.932190 0.817810 0.580600 Uiso ? H
Ni1 1.0 0.000000 0.000000 0.000000 Uiso ? Ni
Co2 1.0 0.125000 0.125000 0.125000 Uiso ? Co
N1 1.0 0.670900 0.290360 0.579100 Uiso ? N
C1 1.0 0.654210 0.367800 0.595790 Uiso ? C
N2 1.0 0.625000 0.244960 0.625000 Uiso ? N
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 192 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
0.018 0.009
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
H 192 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.3741
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.000 0.000
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Co 8 12.2841 7.3409 4.0034 2.3488 4.2791 0.2784 13.5359 71.1692 1.0118 0.249
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-2.365 3.614
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
N 288 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.031 0.018
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Ni 16 12.8376 7.292 4.4438 2.38 3.8785 0.2565 12.1763 66.3421 1.0341 1.03
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-3.004 0.509
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            8
_chemical_formula_sum            'C24 H24 Co N36 Ni2'
_chemical_formula_weight         993.04

# 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
H H 1.5167 1_555 181_666 yes
Ni2 N2 2.062(14) 1_555 51_544 yes
Ni2 N2 2.062(14) 1_555 75_555 yes
Ni2 N2 2.062(14) 1_555 97_454 yes
Ni2 N2 2.062(14) 1_555 121_555 yes
Ni2 N2 2.062(14) 1_555 146_445 yes
Ni2 N2 2.062(14) 1_555 170_555 yes
N1 N1 1.058(31) 1_555 40_555 yes
N1 C1 1.465(22) 1_555 1_555 yes
N1 C1 1.815(27) 1_555 29_555 yes
N1 C1 1.174(12) 1_555 40_555 yes
N1 N2 1.503(17) 1_555 1_555 yes
C1 N1 1.465(22) 1_555 1_555 yes
C1 N1 1.174(12) 1_555 40_555 yes
C1 N1 1.815(27) 1_555 56_555 yes
C1 C1 1.502(22) 1_555 14_555 yes
C1 C1 1.301(18) 1_555 29_555 yes
C1 C1 0.73(5) 1_555 40_555 yes
C1 C1 1.301(18) 1_555 56_555 yes
C1 C1 0.77(4) 1_555 165_555 yes
C1 N2 1.696(27) 1_555 40_555 yes
N2 Ni2 2.062(14) 1_555 97_555 yes
N2 N1 1.503(17) 1_555 1_555 yes
N2 N1 1.503(16) 1_555 14_555 yes
N2 C1 1.696(27) 1_555 29_555 yes
N2 C1 1.696(27) 1_555 40_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
N1 N1 C1 52.5(7) 40_665 1_555 1_555 yes
N1 N1 C1 81.9(16) 40_665 1_555 40_665 yes
C1 N1 C1 29.4(19) 1_555 1_555 40_665 yes
N1 C1 N1 45.7(17) 1_555 1_555 40_665 yes
N1 C1 C1 109.4(7) 1_555 1_555 14_555 yes
N1 C1 C1 149.9(9) 40_665 1_555 14_555 yes
N1 C1 C1 81.8(23) 1_555 1_555 29_566 yes
N1 C1 C1 126.4(30) 40_665 1_555 29_566 yes
C1 C1 C1 29.0(20) 14_555 1_555 29_566 yes
N1 C1 C1 52.5(7) 1_555 1_555 40_665 yes
N1 C1 C1 98.1(16) 40_665 1_555 40_665 yes
C1 C1 C1 60 14_555 1_555 40_665 yes
C1 C1 C1 31.0(20) 29_566 1_555 40_665 yes
N1 C1 C1 138.2(19) 1_555 1_555 56_554 yes
N1 C1 C1 156.2(20) 40_665 1_555 56_554 yes
C1 C1 C1 31.0(20) 14_555 1_555 56_554 yes
C1 C1 C1 60 29_566 1_555 56_554 yes
C1 C1 C1 91.0(20) 40_665 1_555 56_554 yes
N1 C1 C1 160.2(7) 1_555 1_555 165_455 yes
N1 C1 C1 136.4(18) 40_665 1_555 165_455 yes
C1 C1 C1 60 14_555 1_555 165_455 yes
C1 C1 C1 89.0(20) 29_566 1_555 165_455 yes
C1 C1 C1 120 40_665 1_555 165_455 yes
C1 C1 C1 29.0(20) 56_554 1_555 165_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 34
    Coefficients:  0:0:C(4,1) = 2.04(12); 0:0:C(6,1) = -1.33(4); 
    0:0:C(8,1) = 1.07(20); 0:0:C(10,1) = 4.03(7); 0:0:C(12,1) = 4.8(6); 
    0:0:C(12,2) = 3.23(24); 0:0:C(14,1) = 2.75(25); 0:0:C(16,1) = -4.9(4); 
    0:0:C(16,2) = 0.03(11); 0:0:C(18,1) = -2.6(4); 0:0:C(18,2) = 14.4(9); 
    0:0:C(20,1) = 0.4(5); 0:0:C(20,2) = -0.26(24); 0:0:C(22,1) = -5.4(12); 
    0:0:C(22,2) = 4.46(21); 0:0:C(24,1) = -26.7(5); 0:0:C(24,2) = -1.57(26); 
    0:0:C(24,3) = -2.8(10); 0:0:C(26,1) = -17.1(19); 0:0:C(26,2) = 5.48(15); 
    0:0:C(28,1) = -12.9(15); 0:0:C(28,2) = -7.9(4); 0:0:C(28,3) = -4.7(9); 
    0:0:C(30,1) = -8.2(10); 0:0:C(30,2) = 6.96(18); 0:0:C(30,3) = -23.4(21); 
    0:0:C(32,1) = 44.1(9); 0:0:C(32,2) = -7.4(5); 0:0:C(32,3) = 1.05(17); 
    0:0:C(34,1) = -2.1(7); 0:0:C(34,2) = -8.91(17); 0:0:C(34,3) = 13(4); 
;
_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
    -9.14(7)e4, -6.50(16)e3, 610(21), 238.1(11), 701(20), 0.002, 

;

# 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_source                   ?
_diffrn_source_target            ?
_diffrn_source_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' 
# 'flat_sheet' or 'irregular'


loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54050 1.0 1
1.54430 0.5000 2
_refine_ls_R_F_factor            0.08620
_refine_ls_R_Fsqd_factor         0.07926
_pd_proc_ls_prof_R_factor        0.00603
_pd_proc_ls_prof_wR_factor       0.00787
_gsas_proc_ls_prof_R_B_factor    0.00848
_gsas_proc_ls_prof_wR_B_factor   0.01283
_pd_proc_ls_prof_wR_expected     0.00230
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 36 terms:
    1.6803(20)e5, 2.540(22)e4, -3.427(18)e4, 2.289(11)e4, -1.157(9)e4, 
    3.90(11)e3, 1.6(11)e2, -2.35(11)e3, 2.11(11)e3, -1.03(9)e3, 
    2.3(8)e2, 2.7(8)e2, -2.5(8)e2, -1.1(10)e2, 3.9(12)e2, 8.1(12)e2, 
    -1.9(8)e2, 2.2(7)e2, -5.8(8)e2, -2.6(8)e2, 2.1(8)e2, 1.5(9)e2, 
    -3.0(7)e2, -2.9(7)e2, 7.6(7)e2, 3.2(7)e2, -6.0(8)e2, -2.5(7)e2, 
    5.1(9)e2, 7(6)e1, -3.9(7)e2, -3.9(7)e2, -8(6)e1, 7.9(7)e2, 
    3.4(7)e2, -1.8(7)e2, 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             96
_reflns_limit_h_min              1
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              8
_reflns_d_resolution_low         9.861
_reflns_d_resolution_high        1.199

# POWDER DATA TABLE
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_inc        0.02000
_pd_proc_2theta_range_min        5.01244
_pd_proc_2theta_range_max        80.01244
_pd_proc_2theta_range_inc        0.02000
_pd_proc_number_of_points        3751

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
76002.8672 75888.6603 74501.6054 0.0000131574
76262.9531 76217.8327 74817.8462 0.00001311253
76848.5859 76539.8738 75126.7639 0.0000130126
76207.0156 76855.1682 75428.7378 0.00001312215
77836.4453 77164.0979 75724.1471 0.00001284745
76787.3438 77467.0453 76013.3691 0.00001302298
77641.9688 77764.3862 76296.7762 0.00001287963
77832.7656 78056.4917 76574.7346 0.00001284806
79077.3203 78343.7381 76847.6022 0.00001264585
78933.1875 78626.4498 77115.7274 0.00001266894
77965.1094 78904.9833 77379.4478 0.00001282625
78330.3984 79179.6688 77639.0887 0.00001276644
80711.2969 79450.8242 77894.9632 0.00001238984
79207.2031 79718.7537 78147.3704 0.00001262511
80575.9141 79983.7479 78396.5958 0.00001241066
79967.5312 80246.0829 78642.9102 0.00001250508
80845.2109 80506.0204 78886.5698 0.00001236932
79776.7266 80763.8074 79127.816 0.00001253498
81477.875 81019.6765 79366.8751 0.00001227327
81954.0391 81273.8335 79603.9588 0.00001220196
81811.9844 81526.5036 79839.2639 0.00001222315
81180.4766 81777.8635 80072.9725 0.00001231823
82079.1172 82028.0889 80305.2526 0.00001218337
82800.0938 82277.3389 80536.2581 0.00001207728
81500.3047 82525.7622 80766.1294 0.00001226989
83623.8984 82773.4915 80994.9938 0.0000119583
83251.6797 83020.6446 81222.9655 0.00001201177
83962.8516 83267.3399 81450.1469 0.00001191003
84495.8828 83513.6859 81676.6284 0.0000118349
85171.3047 83759.7403 81902.4893 0.00001174104
84505.1094 84005.5954 82127.7983 0.0000118336
82127.8516 84251.3167 82352.6141 0.00001217614
84885.7656 84496.9628 82576.9857 0.00001178054
84403.2188 84742.5819 82800.9535 0.00001184789
83159.4844 84988.2159 83024.5492 0.00001202509
84808.25 85233.8977 83247.7972 0.00001179131
85567.9297 85479.6542 83470.7146 0.00001168662
86621.1094 85725.5054 83693.3116 0.00001154453
86031.7891 85971.4667 83915.5929 0.00001162361
85749.0156 86217.5541 84137.5575 0.00001166194
86966.6953 86463.7583 84359.1994 0.00001149865
86482.3438 86710.0881 84580.5084 0.00001156305
85135.8203 86956.5403 84801.4703 0.00001174594
86886.1562 87203.1096 85022.0677 0.00001150931
88718.1797 87449.7869 85242.2801 0.00001127165
87202.3594 87696.564 85462.0848 0.00001146758
88242.6406 87943.427 85681.457 0.00001133239
86839.9219 88190.3653 85900.3703 0.00001151544
88039.6328 88437.3629 86118.7973 0.00001135852
88711.8359 88684.4089 86336.7097 0.00001127245
90018.2266 88931.4863 86554.079 0.00001110886
89363.6094 89178.5851 86770.8764 0.00001119024
89773.4844 89425.6898 86987.0735 0.00001113915
89279.9375 89672.7918 87202.6424 0.00001120072
90573.4531 89919.8782 87417.5563 0.00001104076
89597.0391 90166.9438 87631.7893 0.00001116108
89997.6016 90413.9797 87845.3168 0.00001111141
91795.3438 90660.9832 88058.1158 0.0000108938
90940.7656 90907.9518 88270.1654 0.00001099617
90985.1875 91154.8878 88481.4463 0.0000109908
91475.1719 91401.7933 88691.9413 0.00001093193
92695.0312 91648.6762 88901.6358 0.00001078806
91106.9844 91895.5464 89110.5174 0.00001097611
92071.3984 92142.4166 89318.5761 0.00001086114
92198.6797 92389.3044 89525.8047 0.00001084614
93473.6719 92636.2297 89732.1986 0.0000106982
93229.6562 92883.2165 89937.7559 0.0000107262
93987.6484 93130.2923 90142.4776 0.0000106397
93821.0312 93377.49 90346.3674 0.00001065859
92548.9609 93624.8424 90549.4319 0.00001080509
92793.8359 93872.3921 90751.6805 0.00001077658
94116.0703 94120.1986 90953.1254 0.00001062518
93844.2969 94368.2739 91153.7819 0.00001065595
93955.4297 94616.6847 91353.6677 0.00001064334
95788.9062 94865.491 91552.8035 0.00001043962
95388.6562 95114.7483 91751.2127 0.00001048343
94859.6797 95364.5159 91948.9211 0.00001054189
95922.9141 95614.8733 92145.9574 0.00001042504
95587.6328 95865.8901 92342.3525 0.0000104616
95431.6641 96117.636 92538.1401 0.0000104787
96671.9609 96370.1967 92733.3557 0.00001034426
97002.8672 96623.6515 92928.0376 0.00001030897
96380.4531 96878.0912 93122.2257 0.00001037555
98158.4375 97133.5464 93315.9624 0.00001018761
97152.7578 97390.2344 93509.2917 0.00001029307
98612.0938 97648.1903 93702.2594 0.00001014074
99444.2578 97907.5276 93894.9132 0.00001005588
98583.3984 98168.3488 94087.3022 0.0000101437
98930.7656 98430.7677 94279.4769 0.00001010808
98665.1953 98694.9002 94471.4893 0.00001013529
97888.8828 98960.8656 94663.3924 0.00001021566
99732.8438 99228.7891 94855.2402 0.00001002679
98203.9297 99498.7983 95047.0879 0.00001018289
100624.375 99771.0284 95238.9913 0.00000993795
101053.5 100045.5767 95431.0069 0.00000989575
100741.1562 100322.6592 95623.1917 0.00000992643
100224.4688 100602.3814 95815.6032 0.0000099776
102482.7188 100884.8992 96008.2991 0.00000975774
101254.5625 101170.359 96201.3373 0.0000098761
100898.7578 101458.9282 96394.7757 0.00000991092
101504.4141 101750.8043 96588.6723 0.00000985179
101346.2734 102046.0819 96783.0845 0.00000986716
102672.9297 102344.9695 96978.0697 0.00000973967
102643.6094 102647.6505 97173.6848 0.00000974245
101826.625 102954.3069 97369.9861 0.00000982061
101743.4531 103265.1333 97567.0291 0.00000982864
103290.0312 103580.3241 97764.8689 0.00000968148
103541.0391 103900.0835 97963.5593 0.00000965801
104235.7578 104224.6233 98163.1535 0.00000959364
104606.3125 104554.1801 98363.7033 0.00000955965
105828.9609 104888.9401 98565.2596 0.00000944921
106041.2656 105229.1562 98767.872 0.00000943029
106301.0391 105575.0719 98971.5887 0.00000940725
105392.8203 105926.9379 99176.4566 0.00000948831
107245.5312 106285.0177 99382.5209 0.0000093244
107030.2031 106649.5814 99589.8254 0.00000934316
106406.125 107020.9143 99798.4124 0.00000939796
108462.6328 107399.3103 100008.3224 0.00000921977
108540.9688 107785.0787 100219.594 0.00000921311
108000.5781 108178.5441 100432.2642 0.00000925921
108302.4297 108580.0427 100646.3681 0.0000092334
109310.5234 108989.9291 100861.939 0.00000914825
109184.9922 109408.5787 101079.008 0.00000915877
110667.5625 109836.3718 101297.6046 0.00000903607
111118.2578 110273.7349 101517.7559 0.00000899942
110561.7578 110721.0902 101739.4873 0.00000904472
110609.2812 111178.9012 101962.8219 0.00000904083
111142.8125 111647.6402 102187.7809 0.00000899743
112335.4453 112127.8299 102414.3834 0.00000890191
112818.9688 112620.0046 102642.6461 0.00000886376
112400.8203 113124.7477 102872.584 0.00000889673
112640.6094 113642.6647 103104.2097 0.00000887779
115161.9922 114174.4106 103337.5338 0.00000868342
112603.4766 114720.6767 103572.5647 0.00000888072
113353.8125 115282.2083 103809.3087 0.00000882194
115119.2344 115859.7984 104047.7701 0.00000868665
115419.125 116454.302 104287.951 0.00000866408
116000.4844 117066.633 104529.8514 0.00000862065
118322.7734 117697.7799 104773.4693 0.00000845146
117544.4297 118348.8039 105018.8007 0.00000850742
117950.5625 119020.8581 105265.8394 0.00000847813
118838.5547 119715.1865 105514.5775 0.00000841478
119166.4219 120433.1427 105765.005 0.00000839163
119506.7188 121176.1999 106017.1099 0.00000836773
120816.5859 121945.9638 106270.8785 0.00000827701
122072.1719 122744.1851 106526.295 0.00000819188
123051.8516 123572.7814 106783.3421 0.00000812666
122476.7344 124433.8678 107042.0005 0.00000816482
124481.6562 125329.7233 107302.2492 0.00000803331
126976.1875 126262.9262 107564.0657 0.00000787549
126344.75 127236.229 107827.4256 0.00000791485
127369.5469 128252.76 108092.3033 0.00000785117
128950.5312 129315.843 108358.6712 0.00000775491
128312.8672 130429.2888 108626.5006 0.00000779345
130980.8203 131597.1402 108895.7613 0.00000763471
133165.4844 132824.0128 109166.4216 0.00000750945
134964.5469 134114.8034 109438.4486 0.00000740935
134188.25 135475.0975 109711.8082 0.00000745222
136044.0156 136910.8045 109986.4648 0.00000735056
139170 138428.6188 110262.3822 0.00000718546
138475.9219 140035.6754 110539.5225 0.00000722147
142428.1562 141739.8064 110817.8474 0.00000702108
144266.2031 143549.5407 111097.3171 0.00000693163
145539.0156 145474.2189 111377.8912 0.00000687101
148262.5781 147523.7517 111659.5284 0.00000674479
153612.875 149708.7799 111942.1867 0.00000650987
153218.3281 152040.9609 112225.8232 0.00000652663
156783.4844 154532.4652 112510.3944 0.00000637822
159721.6719 157196.4401 112795.8564 0.00000626089
162735.2812 160046.4673 113082.1645 0.00000614495
166450.0781 163097.2577 113369.2737 0.00000600781
169675.7969 166363.6359 113657.1385 0.00000589359
171659.0312 169861.5132 113945.713 0.0000058255
176443.7031 173606.5994 114234.9512 0.00000566753
181993.5625 177615.4771 114524.8067 0.0000054947
186175.4219 181903.9749 114815.2328 0.00000537128
187850.5156 186488.3431 115106.183 0.00000532338
196053.375 191383.2147 115397.6104 0.00000510065
199174.3438 196602.7246 115689.4683 0.00000502073
207335.5 202157.959 115981.7099 0.0000048231
210622.3281 208057.9026 116274.2887 0.00000474783
217084.0312 214306.2083 116567.158 0.00000460651
224156.375 220901.7966 116860.2717 0.00000446117
230103.7188 227834.6977 117153.5836 0.00000434587
236885.1094 235086.2566 117447.0479 0.00000422146
245117.4531 242623.967 117740.6192 0.00000407968
250810.5469 250401.401 118034.2525 0.00000398707
257003.3125 258352.6979 118327.9031 0.000003891
266563.2812 266391.5987 118621.5268 0.00000375145
273545.6875 274409.1185 118915.08 0.0000036557
282542.3438 282272.0932 119208.5197 0.00000353929
286174.1875 289825.2615 119501.8032 0.00000349438
291575.7188 296893.4876 119794.8888 0.00000342964
300996.0938 303290.4306 120087.7352 0.0000033223
308498.7188 308826.0925 120380.3019 0.0000032415
311892.6875 313321.4846 120672.5492 0.00000320623
313950.875 316620.7006 120964.438 0.00000318521
319390.0625 318606.2143 121255.9301 0.00000313097
322351.8438 319209.0782 121546.9882 0.0000031022
319379.625 318416.5645 121837.5756 0.00000313107
316045.6875 316273.2822 122127.6568 0.0000031641
314691.25 312876.2083 122417.1969 0.00000317772
311576.9688 308366.0554 122706.1621 0.00000320948
306696.25 302912.8332 122994.5196 0.00000326056
300358.2188 296703.6472 123282.2373 0.00000332936
292540.25 289927.1824 123569.2843 0.00000341833
287377.2812 282765.0083 123855.6307 0.00000347975
280046.5312 275380.894 124141.2476 0.00000357084
269642.5938 267918.7767 124426.1068 0.00000370861
261544.2969 260497.5358 124710.1817 0.00000382344
251997.1562 253214.0596 124993.4464 0.0000039683
243587.2344 246141.9447 125275.8759 0.00000410531
237108.4688 239336.7066 125557.4468 0.00000421748
228067.9688 232835.8969 125838.1362 0.00000438466
222414.8438 226664.4592 126117.9226 0.0000044961
215665.8906 220835.7915 126396.7855 0.0000046368
211253.3438 215354.3969 126674.7054 0.00000473365
204230.3594 210218.8771 126951.6641 0.00000489643
198668.0312 205421.9278 127227.6442 0.00000503352
194811.4531 200953.6422 127502.6295 0.00000513317
192354.5938 196800.6754 127776.605 0.00000519873
190147.6719 192948.8711 128049.5565 0.00000525907
182163.7344 189382.2241 128321.4712 0.00000548957
182281.8906 186084.9552 128592.3369 0.00000548601
178619.1719 183040.3993 128862.1429 0.0000055985
175498.5938 180232.6836 129130.8794 0.00000569805
174348.875 177645.6353 129398.5374 0.00000573563
170275.5938 175264.1507 129665.1093 0.00000587283
169136.7188 173073.1461 129930.5881 0.00000591238
170898.7188 171058.7295 130194.9681 0.00000585142
166702.7188 169207.2794 130458.2445 0.0000059987
167142.75 167506.3202 130720.4135 0.00000598291
165066.75 165943.7771 130981.472 0.00000605816
163884.0469 164508.7048 131241.4182 0.00000610188
162444.4844 163190.5803 131500.2509 0.00000615595
162956.8906 161979.9155 131757.9701 0.00000613659
161301.7812 160867.8123 132014.5763 0.00000619956
158885.1875 159846.0864 132270.0712 0.00000629385
159147.6094 158907.146 132524.4572 0.00000628347
159870.4062 158044.1619 132777.7375 0.00000625507
157989.7188 157250.8799 133029.9161 0.00000632953
157359.4375 156521.4789 133280.9978 0.00000635488
158173.7969 155850.767 133530.9882 0.00000632216
155091.6562 155233.9509 133779.8935 0.0000064478
158333.6719 154666.7716 134027.7206 0.00000631578
154711.4844 154145.2295 134274.4773 0.00000646364
154640.6562 153665.8369 134520.1719 0.0000064666
153863.5781 153225.2964 134764.8133 0.00000649926
154077.5312 152820.7386 135008.411 0.00000649024
153862.9844 152449.4424 135250.9752 0.00000649929
153176.1719 152109.0478 135492.5167 0.00000652843
153292.75 151797.2953 135733.0466 0.00000652347
153160.0312 151512.2365 135972.5766 0.00000652912
150578.0625 151251.9938 136211.1191 0.00000664107
153080.5 151014.9397 136448.6866 0.00000653251
150132.625 150799.5046 136685.2923 0.00000666078
151330.9219 150604.3298 136920.9497 0.00000660803
150983.2969 150428.0843 137155.6727 0.00000662325
149762.2969 150269.6274 137389.4756 0.00000667725
152372.8125 150127.8262 137622.3728 0.00000656285
150121.5781 150001.6997 137854.3794 0.00000666127
149721.25 149890.3153 138085.5104 0.00000667908
149973.875 149792.8109 138315.7812 0.00000666783
150962.4844 149708.363 138545.2076 0.00000662416
150700.8906 149636.2465 138773.8052 0.00000663566
149375.75 149575.781 139001.5902 0.00000669453
150093.4375 149526.2989 139228.5787 0.00000666252
150100.0156 149487.2168 139454.787 0.00000666222
150185.7031 149457.9575 139680.2314 0.00000665842
150139.4062 149438.0201 139904.9284 0.00000666048
151301.5625 149426.8905 140128.8947 0.00000660932
151425.6094 149424.134 140352.1467 0.0000066039
151418.7344 149429.2995 140574.7009 0.0000066042
151509.5 149442.0049 140796.5741 0.00000660025
151499.0625 149461.8535 141017.7826 0.0000066007
151830.8125 149488.5099 141238.343 0.00000658628
149344.5625 149521.6222 141458.2716 0.00000669593
151044.5781 149560.8977 141677.5848 0.00000662056
152292.9844 149606.0239 141896.2988 0.00000656629
150477.75 149656.7409 142114.4295 0.0000066455
150468.5938 149712.7717 142331.9929 0.00000664591
150017.3281 149773.8869 142549.0047 0.0000066659
150735.4219 149839.8405 142765.4804 0.00000663414
150558.7344 149910.4296 142981.4353 0.00000664193
149735.0312 149985.4313 143196.8845 0.00000667846
150520.9531 150064.6646 143411.8429 0.00000664359
151224.2969 150147.9417 143626.325 0.00000661269
151094.875 150235.0912 143840.3451 0.00000661836
150766.4531 150325.9419 144053.9173 0.00000663278
148900.0781 150420.3423 144267.0553 0.00000671591
150520.0156 150518.1521 144479.7724 0.00000664363
150073.625 150619.2228 144692.0817 0.0000066634
151022.2969 150723.4277 144903.9959 0.00000662154
152776.0312 150830.6358 145115.5275 0.00000654553
151510.0625 150940.7378 145326.6884 0.00000660022
151982.3594 151053.6102 145537.4902 0.00000657971
152758.0625 151169.1555 145747.9441 0.0000065463
151989.6094 151287.2624 145958.061 0.0000065794
151889.6562 151407.8432 146167.8514 0.00000658373
150732.8594 151530.7966 146377.3252 0.00000663425
150843.8438 151656.0428 146586.492 0.00000662937
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178024.0781 178821.4774 177255.0273 0.00000561722
179268.0312 178786.2248 177290.4371 0.00000557824
178869.3906 178750.1759 177325.0124 0.00000559067
179669 178713.4383 177358.7253 0.00000556579
179105.8281 178676.1162 177391.5486 0.00000558329
179529.5781 178638.3167 177423.4562 0.00000557011
179187.6562 178600.1451 177454.4223 0.00000558074
180257.2031 178561.7099 177484.4223 0.00000554763
178412.3594 178523.1353 177513.4322 0.00000560499
177082.9531 178484.5252 177541.4292 0.00000564707
178018.6406 178446.0054 177568.3909 0.00000561739
180967.0781 178407.6819 177594.2963 0.00000552587
180815.7344 178369.679 177619.1251 0.00000553049
179322.0625 178332.1061 177642.858 0.00000557656
178362.6406 178295.0749 177665.4767 0.00000560656
179167.8125 178258.6868 177686.9639 0.00000558136
175694.875 178223.0373 177707.3034 0.00000569169
179223.4688 178187.9246 177726.4801 0.00000557963
178104.2344 178154.0317 177744.4798 0.00000561469
176282.5938 178121.1326 177761.2894 0.00000567271
178581.8906 178089.1306 177776.8973 0.00000559967
178965.125 178058.3803 177791.2924 0.00000558768
179724.75 178028.7652 177804.4653 0.00000556406
179844.3906 178000.3032 177816.4076 0.00000556036
179422 177972.9949 177827.1118 0.00000557345
179682 177946.8343 177836.572 0.00000556539
177528.9062 177921.7945 177844.7832 0.00000563289
176613.9219 177897.8407 177851.7418 0.00000566207
177284.25 177874.9145 177857.4453 0.00000564066
180519.1562 177852.9542 177861.8926 0.00000553958
176832.2344 177831.8907 177865.0835 0.00000565508
176926.4062 177811.6212 177867.0194 0.00000565207
178388.0938 177792.0631 177867.7027 0.00000560576
177543.5625 177773.1038 177867.1371 0.00000563242
177310.8125 177754.6448 177865.3278 0.00000563981
176789.7344 177736.5611 177862.2808 0.00000565644
175919.7344 177718.7495 177858.0036 0.00000568441
176220.5781 177701.0783 177852.5051 0.00000567471
176233.0156 177683.4419 177845.7951 0.00000567431
176782.1094 177665.7262 177837.8849 0.00000565668
178233.1406 177647.8066 177828.7869 0.00000561063
176490.6875 177629.5899 177818.5146 0.00000566602
177991.5625 177610.9588 177807.0831 0.00000561824
178080.9375 177591.8321 177794.5083 0.00000561542
178138.8438 177572.1042 177780.8075 0.0000056136
176010.5156 177551.7019 177765.999 0.00000568148
178518.4531 177530.5525 177750.1026 0.00000560166
177195.5 177508.5821 177733.1388 0.00000564348
177665.3594 177485.7454 177715.1294 0.00000562856
177368.0156 177461.975 177696.0975 0.000005638
176788.75 177437.2475 177676.067 0.00000565647
177547.5 177411.5141 177655.0629 0.0000056323
176677.1719 177384.7666 177633.1114 0.00000566004
175527.9219 177356.9708 177610.2394 0.0000056971
175752.1406 177328.1276 177586.4752 0.00000568983
176198.625 177298.236 177561.8476 0.00000567541
178485.6094 177267.2886 177536.3866 0.00000560269
177250.5 177235.3066 177510.1229 0.00000564173
177681.4844 177202.2919 177483.0883 0.00000562805
176668.7812 177168.2765 177455.3151 0.00000566031
177612.4688 177133.2721 177426.8366 0.00000563024
177920.8906 177097.3158 177397.6868 0.00000562048
176383.5312 177060.4292 177367.9003 0.00000566946
178959.3281 177022.6534 177337.5124 0.00000558786
178028.9062 176984.0203 177306.5591 0.00000561707
177340.5781 176944.5648 177275.0769 0.00000563887
175427.4062 176904.3334 177243.1028 0.00000570036
177687.1406 176863.358 177210.6742 0.00000562787
176020.5469 176821.6889 177177.8293 0.00000568115
177261.9844 176779.3608 177144.6062 0.00000564137
175870.6719 176736.4175 177111.0437 0.000005686
177235.0781 176692.9099 177077.1808 0.00000564222
174981.7969 176648.8729 177043.0565 0.00000571488
175605.5938 176604.3583 177008.7103 0.00000569458
176126.125 176559.4035 176974.1817 0.00000567775
175212.9531 176514.0617 176939.5103 0.00000570734
174533.0469 176468.3739 176904.7357 0.00000572957
176140.3281 176422.3936 176869.8975 0.00000567729
175111.4219 176376.1693 176835.035 0.00000571065
176585.9688 176329.748 176800.1878 0.00000566296
175853.625 176283.1969 176765.3948 0.00000568655
175559.5625 176236.559 176730.695 0.00000569607
175109.4219 176189.9032 176696.1269 0.00000571071
175735.8281 176143.2895 176661.7288 0.00000569036
176695.125 176096.79 176627.5383 0.00000565947
175169.3125 176050.4758 176593.5927 0.00000570876
175229.7344 176004.4191 176559.9286 0.00000570679
176128.7969 175958.716 176526.5823 0.00000567766
175470.125 175913.4425 176493.589 0.00000569898
174574.5469 175868.6949 176460.9835 0.00000572821
176255.1094 175824.5709 176428.7997 0.00000567359
175842.3438 175781.176 176397.0706 0.00000568691
176429.6406 175738.6152 176365.8284 0.00000566798
178598.5469 175697.0036 176335.1042 0.00000559915
176477 175656.4547 176304.9283 0.00000566646
174280.5 175617.0805 176275.3297 0.00000573788
176569.5 175579.0127 176246.3365 0.00000566349
175500.1875 175542.3569 176217.9755 0.000005698
175753.3438 175507.2399 176190.2721 0.00000568979
175918.1875 175473.7697 176163.2507 0.00000568446
173466.2188 175442.0635 176136.9343 0.00000576481
173708.4062 175412.2199 176111.3444 0.00000575677
177443.2344 175384.3433 176086.5012 0.00000563561
176402.1562 175358.5204 176062.4233 0.00000566886
175322.8125 175334.8273 176039.1279 0.00000570376
175764.875 175313.3395 176016.6305 0.00000568942
175609.0781 175294.105 175994.9451 0.00000569447
173195.6562 175277.1774 175974.084 0.00000577382
174930.4531 175262.5767 175954.0579 0.00000571656
176302 175250.3308 175934.8758 0.00000567209
174314.0156 175240.433 175916.5447 0.00000573677
176035.3906 175232.8801 175899.0701 0.00000568068
175037.5625 175227.6467 175882.4556 0.00000571306
174916.3438 175224.696 175866.7029 0.00000571702
175089.7188 175223.989 175851.812 0.00000571136
175728.1406 175225.4566 175837.7809 0.00000569061
175017.3438 175229.0439 175824.6057 0.00000571372
176513.4531 175234.6625 175812.2806 0.00000566529
175380.9688 175242.2412 175800.7981 0.00000570187
176795.0938 175251.6775 175790.1485 0.00000565627
176403.6406 175262.8892 175780.3202 0.00000566882
177241.4375 175275.766 175771.2998 0.00000564202
177449.0938 175290.2107 175763.072 0.00000563542
176528.3906 175306.1266 175755.6194 0.00000566481
176457.2188 175323.3964 175748.9229 0.0000056671
175115.375 175341.9273 175742.9612 0.00000571052
174281.7656 175361.6053 175737.7115 0.00000573783
175647.0938 175382.3385 175733.1489 0.00000569323
174855.3125 175404.0167 175729.2467 0.00000571901
175203.2969 175426.5565 175725.9763 0.00000570766
178042.6562 175449.8502 175723.3076 0.00000561663
176435.5156 175473.8154 175721.2086 0.00000566779
176320.6094 175498.3688 175719.6454 0.00000567149
174116.4688 175523.4188 175718.5829 0.00000574328
173986.0469 175548.8944 175717.9839 0.00000574759
177421.6719 175574.7096 175717.81 0.00000563629
175613.4375 175600.807 175718.0213 0.00000569433
176650 175627.1023 175718.5761 0.00000566091
175380.7656 175653.5388 175719.4318 0.00000570188
175730.3281 175680.054 175720.5442 0.00000569054
175874.4375 175706.5814 175721.8679 0.00000568587
176831.4844 175733.069 175723.3565 0.0000056551
175233.4062 175759.4537 175724.9624 0.00000570667
175779.4062 175785.6868 175726.637 0.00000568895
176376.5625 175811.707 175728.331 0.00000566969
175039.5938 175837.4739 175729.9941 0.00000571299
174923.3281 175862.9228 175731.5753 0.00000571679
175558.4375 175888.0103 175733.0231 0.00000569611
177161.3906 175912.6887 175734.2854 0.00000564457
174948.9688 175936.9008 175735.3099 0.00000571595
176744.2812 175960.6028 175736.0438 0.00000565789
176243.5938 175983.7407 175736.4343 0.00000567397
174718.625 176006.2707 175736.4285 0.00000572349
176497.25 176028.1372 175735.9735 0.00000566581
177318.9062 176049.3007 175735.0167 0.00000563956
176011.9062 176069.7038 175733.5059 0.00000568143
176263.4219 176089.3036 175731.3892 0.00000567333
175500.0938 176108.0562 175728.6154 0.000005698
176459.25 176125.9091 175725.1339 0.00000566703
176972.9375 176142.8232 175720.8952 0.00000565058
174752.5625 176158.7492 175715.8506 0.00000572238
176831.2812 176173.6543 175709.9526 0.00000565511
176155.9844 176187.4891 175703.155 0.00000567679
175794.2969 176200.2219 175695.4131 0.00000568847
175503.1094 176211.8159 175686.6835 0.0000056979
177928.1094 176222.236 175676.9248 0.00000562025
176771.1406 176231.4544 175666.0974 0.00000565703
174553.9688 176239.4424 175654.1636 0.00000572889
176095.8906 176246.1754 175641.0879 0.00000567872
175919.7969 176251.6298 175626.8371 0.00000568441
176838.9375 176255.7926 175611.3803 0.00000565486
176293.7812 176258.6409 175594.6893 0.00000567235
173256.5312 176260.1659 175576.7386 0.00000577179
175567.4844 176260.3596 175557.5054 0.00000569582
177139.7969 176259.2104 175536.97 0.00000564526
177726.7969 176256.7169 175515.1158 0.00000562661
175215.6875 176252.8753 175491.9291 0.00000570725
176848.8906 176247.6906 175467.4 0.00000565454
176062.1406 176241.1603 175441.5218 0.00000567981
175187.9688 176233.2956 175414.2913 0.00000570815
174628.5781 176224.0987 175385.709 0.00000572644
175456.4219 176213.5812 175355.7793 0.00000569942
174959.7969 176201.7559 175324.5103 0.0000057156
175898.4062 176188.6314 175291.9142 0.0000056851
176129.4531 176174.2264 175258.0069 0.00000567764
174636.6719 176158.5516 175222.8087 0.00000572617
174912.3281 176141.6329 175186.3439 0.00000571715
176680.2344 176123.4806 175148.6411 0.00000565994
176927.3906 176104.1223 175109.7329 0.00000565204
175917.75 176083.5752 175069.6564 0.00000568447
177120.4219 176061.8661 175028.4528 0.00000564588
175595.6406 176039.0215 174986.1678 0.0000056949
175219.2656 176015.068 174942.8512 0.00000570713
174279.1562 175990.0386 174898.5571 0.00000573792
175119.1094 175963.9628 174853.3439 0.0000057104
176337.5469 175936.8846 174807.2743 0.00000567094
176447.4531 175908.834 174760.4149 0.00000566741
174721.9844 175879.8609 174712.8364 0.00000572338
177140.6562 175850.012 174664.6138 0.00000564523
173827.375 175819.3359 174615.8256 0.00000575283
173482.125 175787.8918 174566.5543 0.00000576428
177715.75 175755.7343 174516.8859 0.00000562696
176672.7344 175722.9396 174466.91 0.00000566018
175694.8125 175689.5677 174416.7194 0.00000569169
176917.2188 175655.7061 174366.41 0.00000565236
175045.4688 175621.427 174316.0808 0.0000057128
175484.2344 175586.8249 174265.8333 0.00000569852
175420.2031 175551.9943 174215.7717 0.0000057006
172756.0469 175517.0297 174166.0021 0.00000578851
176262.7031 175482.0451 174116.6327 0.00000567335
177119.1562 175447.1389 174067.7734 0.00000564592
176548.1562 175412.4414 174019.5353 0.00000566418
175668.9531 175378.0609 173972.0304 0.00000569253
175160.9219 175344.1347 173925.3716 0.00000570904
173606.9844 175310.7807 173879.6717 0.00000576014
177854.6406 175278.14 173835.0436 0.00000562257
175460.4688 175246.3503 173791.5997 0.00000569929
176382 175215.5397 173749.4511 0.00000566951
176602.2969 175185.8626 173708.708 0.00000566244
174861.0312 175157.444 173669.4783 0.00000571883
175597.9219 175130.438 173631.8676 0.00000569483
175408.2031 175104.9703 173595.979 0.00000570099
175908.8438 175081.1859 173561.9118 0.00000568476
174844.875 175059.2183 173529.7618 0.00000571936
175251.8906 175039.1915 173499.6201 0.00000570607
175650.9844 175021.2361 173471.5732 0.00000569311
173915.0156 175005.458 173445.7019 0.00000574993
174997.8281 174991.98 173422.0809 0.00000571436
174318.8906 174980.8882 173400.7785 0.00000573661
176718.7031 174972.2883 173381.8558 0.00000565871
176883.2188 174966.2427 173365.366 0.00000565345
175326.9219 174962.8301 173351.3541 0.00000570363
175512.1719 174962.1047 173339.8562 0.00000569761
176106.6719 174964.097 173330.8992 0.00000567838
174409.4062 174968.8459 173324.4996 0.00000573364
174568.0625 174976.3408 173320.6638 0.00000572842
175210.8125 174986.5886 173319.387 0.00000570741
175805.9844 174999.5455 173320.6528 0.00000568809
176181.8906 175015.176 173324.4331 0.00000567595
174278.625 175033.4137 173330.687 0.00000573794
174248.2812 175054.167 173339.361 0.00000573894
175096.5781 175077.3354 173350.3885 0.00000571113
175959.25 175102.7803 173363.6889 0.00000568313
175076.0469 175130.3717 173379.1683 0.0000057118
175018.5625 175159.9189 173396.7185 0.00000571368
174819.5156 175191.2506 173416.2172 0.00000572019
173789.625 175224.14 173437.5278 0.00000575408
173733.2344 175258.3691 173460.4994 0.00000575595
175593.7188 175293.6867 173484.9671 0.00000569496
174000.3594 175329.8242 173510.7516 0.00000574711
175535.0938 175366.5013 173537.6602 0.00000569687
175940.8125 175403.4146 173565.4868 0.00000568373
174006.2812 175440.2622 173594.0124 0.00000574692
175588.5469 175476.7085 173623.0057 0.00000569513
175811.3594 175512.4344 173652.2243 0.00000568791
175679.0469 175547.0867 173681.4151 0.0000056922
175346.9219 175580.3311 173710.3158 0.00000570298
174881.0625 175611.8152 173738.6561 0.00000571817
175796.6719 175641.1923 173766.1591 0.00000568839
177712.4219 175668.1232 173792.5433 0.00000562707
176067.6406 175692.2631 173817.524 0.00000567964
176320.7969 175713.287 173840.816 0.00000567148
175098.1094 175730.8739 173862.1361 0.00000571108
176817.7812 175744.7259 173881.2052 0.00000565554
176338 175754.5515 173897.7519 0.00000567093
176332.0625 175760.0962 173911.5157 0.00000567112
174935.4219 175761.1144 173922.2505 0.0000057164
173493.4844 175757.4055 173929.7288 0.00000576391
176469.1719 175748.7893 173933.7461 0.00000566671
174574.6406 175735.1311 173934.1257 0.00000572821
173999.9062 175716.3303 173930.7241 0.00000574713
177274.1562 175692.3451 173923.4363 0.00000564098
176206.75 175663.1757 173912.2026 0.00000567515
175927.3438 175628.878 173897.0148 0.00000568416
173984.1094 175589.5883 173877.9239 0.00000574765
173904.6719 175545.4944 173855.0476 0.00000575028
174930.7031 175496.8832 173828.579 0.00000571655
174753.7812 175444.1048 173798.7954 0.00000572234
174692.5781 175387.6322 173766.0686 0.00000572434
176145.3125 175328.016 173730.8748 0.00000567713
175698.1406 175265.9505 173693.8064 0.00000569158
176433 175202.2345 173655.5838 0.00000566787
174594 175137.8113 173617.0683 0.00000572757
175105.4531 175073.791 173579.2758 0.00000571084
174038.2656 175011.4234 173543.392 0.00000574586
176600.0938 174952.1733 173510.7876 0.00000566251
176494.7188 174897.6677 173483.0352 0.00000566589
175845.8125 174849.7853 173461.9275 0.0000056868
174819.4062 174810.6037 173449.4956 0.00000572019
173088.7188 174782.4898 173448.0299 0.00000577738
177477.8125 174767.8942 173460.101 0.00000563451
176678.7656 174770.0669 173488.5828 0.00000565999
174056.0156 174792.0997 173536.6766 0.00000574528
173709.2656 174837.4918 173607.9366 0.00000575675
176089.1094 174910.3928 173706.2971 0.00000567894
174643.1562 175015.0799 173836.1012 0.00000572596
174350.4531 175156.3797 174002.1314 0.00000573557
174863.7812 175339.5584 174209.6415 0.00000571874
174919.2656 175570.3963 174464.3908 0.00000571692
#--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_Ni-MET
_database_code_depnum_ccdc_archive 'CCDC 2379506'
loop_
_audit_author_name
_audit_author_address
'Minling Zheng' 'Guangdong university of Technology'
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;

_chemical_name_common            Ni-MET
_cell_length_a                   17.165300
_cell_length_b                   17.165300
_cell_length_c                   17.165300
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_volume                     5057.713472
_symmetry_cell_setting           cubic
_space_group_name_H-M_alt        'F d -3 m'
_space_group_IT_number           227
_diffrn_measurement_device_type  'SmartLabTM 9kW'
_diffrn_radiation_type           'Cu K\a'
_cell_measurement_temperature    300

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+3/4, -y+1/4, z+1/2'
'x+1/4, y+3/4, -z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+3/4, -y+1/2, z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'-x+1/2, y+1/4, z+3/4'
'z, x, y'
'-z, -x, -y'
'z+1/2, -x+3/4, -y+1/4'
'-z+1/2, x+1/4, y+3/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/4, x+3/4, -y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'z+3/4, -x+1/2, y+1/4'
'y, z, x'
'-y, -z, -x'
'-y+1/4, z+1/2, -x+3/4'
'y+3/4, -z+1/2, x+1/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+1/2, z+1/4, x+3/4'
'-y+3/4, -z+1/4, x+1/2'
'y+1/4, z+3/4, -x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y+1/4, -x+3/4, z+1/2'
'-y, -x, -z'
'y, x, z'
'y+1/4, -x+1/2, z+3/4'
'-y+3/4, x+1/2, -z+1/4'
'-y+1/2, x+3/4, z+1/4'
'y+1/2, -x+1/4, -z+3/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/4, -z+3/4, y+1/2'
'-x+1/2, z+3/4, y+1/4'
'x+1/2, -z+1/4, -y+3/4'
'-x, -z, -y'
'x, z, y'
'x+1/4, -z+1/2, y+3/4'
'-x+3/4, z+1/2, -y+1/4'
'z+3/4, y+1/4, -x+1/2'
'-z+1/4, -y+3/4, x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+3/4, y+1/2, -x+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+1/2, -y+1/4, -x+3/4'
'-z, -y, -x'
'z, y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, -z+1/2'
'-x+3/4, -y+3/4, z'
'x+1/4, y+1/4, -z'
'-x+1/4, y, -z+1/4'
'x+3/4, -y, z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'-x+1/2, y+3/4, z+1/4'
'z, x+1/2, y+1/2'
'-z, -x+1/2, -y+1/2'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/2, x+3/4, y+1/4'
'-z+3/4, -x+3/4, y'
'z+1/4, x+1/4, -y'
'-z+1/4, x, -y+1/4'
'z+3/4, -x, y+3/4'
'y, z+1/2, x+1/2'
'-y, -z+1/2, -x+1/2'
'-y+1/4, z, -x+1/4'
'y+3/4, -z, x+3/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/2, z+3/4, x+1/4'
'-y+3/4, -z+3/4, x'
'y+1/4, z+1/4, -x'
'y+3/4, x+3/4, -z'
'-y+1/4, -x+1/4, z'
'-y, -x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'y+1/4, -x, z+1/4'
'-y+3/4, x, -z+3/4'
'-y+1/2, x+1/4, z+3/4'
'y+1/2, -x+3/4, -z+1/4'
'x+3/4, z+3/4, -y'
'-x+1/4, -z+1/4, y'
'-x+1/2, z+1/4, y+3/4'
'x+1/2, -z+3/4, -y+1/4'
'-x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'x+1/4, -z, y+1/4'
'-x+3/4, z, -y+3/4'
'z+3/4, y+3/4, -x'
'-z+1/4, -y+1/4, x'
'z+1/4, -y, x+1/4'
'-z+3/4, y, -x+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+1/2, -y+3/4, -x+1/4'
'-z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/4, -y+1/4, z'
'x+3/4, y+3/4, -z'
'-x+3/4, y+1/2, -z+1/4'
'x+1/4, -y+1/2, z+3/4'
'x, -y+3/4, -z+3/4'
'-x, y+1/4, z+1/4'
'z+1/2, x, y+1/2'
'-z+1/2, -x, -y+1/2'
'z, -x+3/4, -y+3/4'
'-z, x+1/4, y+1/4'
'-z+1/4, -x+1/4, y'
'z+3/4, x+3/4, -y'
'-z+3/4, x+1/2, -y+1/4'
'z+1/4, -x+1/2, y+3/4'
'y+1/2, z, x+1/2'
'-y+1/2, -z, -x+1/2'
'-y+3/4, z+1/2, -x+1/4'
'y+1/4, -z+1/2, x+3/4'
'y, -z+3/4, -x+3/4'
'-y, z+1/4, x+1/4'
'-y+1/4, -z+1/4, x'
'y+3/4, z+3/4, -x'
'y+1/4, x+1/4, -z'
'-y+3/4, -x+3/4, z'
'-y+1/2, -x, -z+1/2'
'y+1/2, x, z+1/2'
'y+3/4, -x+1/2, z+1/4'
'-y+1/4, x+1/2, -z+3/4'
'-y, x+3/4, z+3/4'
'y, -x+1/4, -z+1/4'
'x+1/4, z+1/4, -y'
'-x+3/4, -z+3/4, y'
'-x, z+3/4, y+3/4'
'x, -z+1/4, -y+1/4'
'-x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'x+3/4, -z+1/2, y+1/4'
'-x+1/4, z+1/2, -y+3/4'
'z+1/4, y+1/4, -x'
'-z+3/4, -y+3/4, x'
'z+3/4, -y+1/2, x+1/4'
'-z+1/4, y+1/2, -x+3/4'
'-z, y+3/4, x+3/4'
'z, -y+1/4, -x+1/4'
'-z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/4, -y+3/4, z+1/2'
'x+3/4, y+1/4, -z+1/2'
'-x+3/4, y, -z+3/4'
'x+1/4, -y, z+1/4'
'x, -y+1/4, -z+1/4'
'-x, y+3/4, z+3/4'
'z+1/2, x+1/2, y'
'-z+1/2, -x+1/2, -y'
'z, -x+1/4, -y+1/4'
'-z, x+3/4, y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'z+3/4, x+1/4, -y+1/2'
'-z+3/4, x, -y+3/4'
'z+1/4, -x, y+1/4'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, -x'
'-y+3/4, z, -x+3/4'
'y+1/4, -z, x+1/4'
'y, -z+1/4, -x+1/4'
'-y, z+3/4, x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, z+1/4, -x+1/2'
'y+1/4, x+3/4, -z+1/2'
'-y+3/4, -x+1/4, z+1/2'
'-y+1/2, -x+1/2, -z'
'y+1/2, x+1/2, z'
'y+3/4, -x, z+3/4'
'-y+1/4, x, -z+1/4'
'-y, x+1/4, z+1/4'
'y, -x+3/4, -z+3/4'
'x+1/4, z+3/4, -y+1/2'
'-x+3/4, -z+1/4, y+1/2'
'-x, z+1/4, y+1/4'
'x, -z+3/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'x+3/4, -z, y+3/4'
'-x+1/4, z, -y+1/4'
'z+1/4, y+3/4, -x+1/2'
'-z+3/4, -y+1/4, x+1/2'
'z+3/4, -y, x+3/4'
'-z+1/4, y, -x+1/4'
'-z, y+1/4, x+1/4'
'z, -y+3/4, -x+3/4'
'-z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
H 1.0 0.932190 0.817810 0.580600 Uiso ? H
Ni1 1.0 0.000000 0.000000 0.000000 Uiso ? Ni
Ni2 1.0 0.125000 0.125000 0.125000 Uiso ? Ni
N1 1.0 0.670900 0.290360 0.579100 Uiso ? N
C1 1.0 0.654210 0.367800 0.595790 Uiso ? C
N2 1.0 0.625000 0.244960 0.625000 Uiso ? N
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 192 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
0.018 0.009
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
H 192 0.493 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7997 0.003 -0.3741
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.000 0.000
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
N 288 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.529 0.936
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
0.031 0.018
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
Ni+2 24 11.4166 7.4005 5.3442 0.9773 3.6766 0.2449 8.873 22.1626 0.8614 1.03
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py
-3.004 0.509
https://github.com/AdvancedPhotonSource/GSAS-II/blob/master/GSASII/atmdata.py

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            8
_chemical_formula_sum            'C24 H24 N36 Ni3'
_chemical_formula_weight         992.81

# 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
H H 0.7(4) 1_555 67_656 yes
H H 1.1(4) 1_555 181_666 yes
Ni3 N2 2.05907 1_555 51_544 yes
Ni3 N2 2.05907 1_555 75_555 yes
Ni3 N2 2.05907 1_555 97_454 yes
Ni3 N2 2.05907 1_555 121_555 yes
Ni3 N2 2.05907 1_555 146_445 yes
Ni3 N2 2.05907 1_555 170_555 yes
N1 N1 0.57(19) 1_555 40_555 yes
N1 C1 1.58(4) 1_555 1_555 yes
N1 C1 1.478(28) 1_555 40_555 yes
N1 N2 1.68(8) 1_555 1_555 yes
C1 N1 1.58(4) 1_555 1_555 yes
C1 N1 1.478(28) 1_555 40_555 yes
C1 C1 1.25(3) 1_555 14_555 yes
C1 C1 1.087(30) 1_555 29_555 yes
C1 C1 0.52(8) 1_555 40_555 yes
C1 C1 1.087(30) 1_555 56_555 yes
C1 C1 0.73(8) 1_555 165_555 yes
C1 N2 1.81(3) 1_555 40_555 yes
N2 Ni3 2.05907 1_555 97_555 yes
N2 N1 1.68(8) 1_555 1_555 yes
N2 N1 1.68(8) 1_555 14_555 yes
N2 C1 1.81(3) 1_555 29_555 yes
N2 C1 1.81(3) 1_555 40_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
H H H 149(5) 67_645 1_555 181_666 yes
N1 N1 C1 89(4) 40_665 1_555 40_665 yes
N1 C1 C1 140(3) 40_665 1_555 14_555 yes
N1 C1 C1 122(6) 40_665 1_555 29_566 yes
C1 C1 C1 24(4) 14_555 1_555 29_566 yes
N1 C1 C1 91(4) 40_665 1_555 40_665 yes
C1 C1 C1 60 14_555 1_555 40_665 yes
C1 C1 C1 36(4) 29_566 1_555 40_665 yes
N1 C1 C1 150.7(28) 40_665 1_555 56_554 yes
C1 C1 C1 36(4) 14_555 1_555 56_554 yes
C1 C1 C1 60 29_566 1_555 56_554 yes
C1 C1 C1 96(4) 40_665 1_555 56_554 yes
N1 C1 C1 139(3) 40_665 1_555 165_455 yes
C1 C1 C1 60 14_555 1_555 165_455 yes
C1 C1 C1 84(4) 29_566 1_555 165_455 yes
C1 C1 C1 120 40_665 1_555 165_455 yes
C1 C1 C1 24(4) 56_554 1_555 165_455 yes
_pd_proc_ls_pref_orient_corr     
;
Simple spherical harmonic correction Order = 34
    Coefficients:  0:0:C(4,1) = 2.7(5); 0:0:C(6,1) = -1.1(5); 
    0:0:C(8,1) = -4.9(15); 0:0:C(10,1) = 3.2(7); 0:0:C(12,1) = -12.9(15); 
    0:0:C(12,2) = 10.7(12); 0:0:C(14,1) = 6.9(8); 0:0:C(16,1) = -13.4(17); 
    0:0:C(16,2) = 10.3(6); 0:0:C(18,1) = -13.2(22); 0:0:C(18,2) = 11.2(24); 
    0:0:C(20,1) = 1.3(18); 0:0:C(20,2) = -3.6(5); 0:0:C(22,1) = -1.3(25); 
    0:0:C(22,2) = -11.5(9); 0:0:C(24,1) = 21(4); 0:0:C(24,2) = 4.4(10); 
    0:0:C(24,3) = -9(3); 0:0:C(26,1) = -7(5); 0:0:C(26,2) = 0.6(10); 
    0:0:C(28,1) = -17(3); 0:0:C(28,2) = 15.2(13); 0:0:C(28,3) = 9.2(22); 
    0:0:C(30,1) = -2.4(28); 0:0:C(30,2) = 10.1(7); 0:0:C(30,3) = 2(4); 
    0:0:C(32,1) = 4(4); 0:0:C(32,2) = 8(3); 0:0:C(32,3) = 2.3(15); 
    0:0:C(34,1) = -3(3); 0:0:C(34,2) = 0.3(7); 0:0:C(34,3) = 6(9); 
;
_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
    -7.859(12)e4, 2.64(24)e3, 1.5(4)e2, 80.4(17), 457(30), 0.00305(22), 

;

# 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_source                   ?
_diffrn_source_target            ?
_diffrn_source_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' 
# 'flat_sheet' or 'irregular'


loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_wavelength_id
1.54050 1.0 1
1.54430 0.5000 2
_refine_ls_R_F_factor            0.09699
_refine_ls_R_Fsqd_factor         0.31951
_pd_proc_ls_prof_R_factor        0.00889
_pd_proc_ls_prof_wR_factor       0.01144
_gsas_proc_ls_prof_R_B_factor    0.01001
_gsas_proc_ls_prof_wR_B_factor   0.01235
_pd_proc_ls_prof_wR_expected     0.00838
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.7000
_pd_proc_ls_background_function  
;
Background function: "chebyschev-1" function with 36 terms:
    13149(24), 90(27), -754(28), 846(13), -777(10), 180(15), 
    65(18), -184(18), 32(17), 182(14), -249(9), 26(9), 126(12), 
    -185(13), 107(15), -55(14), 27(11), 32(9), -38(8), -41(10), 
    16(11), 99(11), -72(10), 48(8), 4(8), 6(9), 34(8), -68(9), 
    26(8), 12(8), -8(7), 3(9), 31(6), -3(8), -7(8), -0(7), 
;
_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         100

# STRUCTURE FACTOR TABLE
_reflns_number_total             98
_reflns_limit_h_min              1
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              8
_reflns_d_resolution_low         9.910
_reflns_d_resolution_high        1.202

# POWDER DATA TABLE
_pd_meas_2theta_range_min        5.00000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_inc        0.02000
_pd_proc_2theta_range_min        5.13782
_pd_proc_2theta_range_max        80.11782
_pd_proc_2theta_range_inc        0.02000
_pd_proc_number_of_points        3750

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
10803.95996 10963.7273 10724.00269 0.00009255865
10947.62988 10953.72045 10711.56889 0.00009134397
11148.32031 10947.19314 10702.57684 0.00008969961
10672.25977 10943.78755 10696.66774 0.00009370087
10946.55957 10943.1713 10693.50855 0.0000913529
10960.62988 10945.03671 10692.79065 0.00009123563
11090 10949.09901 10694.22851 0.00009017133
11010.69043 10955.09549 10697.55844 0.00009082083
10956.2002 10962.78391 10702.53739 0.00009127252
11022.70996 10971.94177 10708.94181 0.00009072179
11010.98047 10982.36472 10716.56653 0.00009081843
11081.7002 10993.8665 10725.22371 0.00009023886
11065.07031 11006.2756 10734.74185 0.00009037448
11063.62012 11019.43732 10744.96484 0.00009038633
11122.24023 11033.21121 10755.75098 0.00008990994
10973.20996 11047.47011 10766.97216 0.00009113104
11032.49023 11062.09993 10778.51304 0.00009064137
11262.84961 11076.9985 10790.27016 0.00008878748
11172.87012 11092.07431 10802.15128 0.00008950252
10933.46973 11107.24704 10814.0746 0.00009146227
11154.46973 11122.44588 10825.96807 0.00008965016
10824 11137.60919 10837.76874 0.00009238729
11117.83008 11152.68387 10849.42215 0.00008994561
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