# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_kak1_59d_0m
_audit_block_doi                 10.5517/ccdc.csd.cc24x3bj
_database_code_depnum_ccdc_archive 'CCDC 1993217'
loop_
_audit_author_name
_audit_author_address
'Collins Kelsey'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_kak1_59d_0m         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracts poorly, and is used only to establish connectivity. Additionally, powder xrd was used to help confirm the space group of the material. We are unable to resolve counter ions or solvent molecules in the pores of the framework leading to high residual electron density.
;
_vrf_PLAT082_kak1_59d_0m         
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The crystal diffracts poorly, and is used only to establish connectivity. Additionally, powder xrd was used to help confirm the space group of the material. We are unable to resolve counter ions or solvent molecules in the pores of the framework leading to high residual electron density.
;
_vrf_PLAT084_kak1_59d_0m         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: The crystal diffracts poorly, and is used only to establish connectivity. Additionally, powder xrd was used to help confirm the space group of the material. We are unable to resolve counter ions or solvent molecules in the pores of the framework leading to high residual electron density.
;
_vrf_PLAT088_kak1_59d_0m         
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.30 Note
RESPONSE: The crystal diffracts poorly, and is used only to establish connectivity. Additionally, powder xrd was used to help confirm the space group of the material. We are unable to resolve counter ions or solvent molecules in the pores of the framework leading to high residual electron density. Restraints were used to help refine the atoms anisotropically, and keep the ring of the ligand from buckling.
;
_vrf_PLAT342_kak1_59d_0m         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.07 Ang.
RESPONSE: The crystal diffracts poorly, and is used only to establish connectivity. Additionally, powder xrd was used to help confirm the space group of the material. The bond lengths are not used as diagnostic, and presumed to be unreliable at this level of precision.
;
# Added during the CSD deposition process: Friday 27 March 2020 02:39 PM
# end Validation Reply Form

_audit_creation_date             2020-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C18 Cl6 In2 O12)'
_chemical_formula_sum            'C9 Cl3 In O6'
_chemical_formula_weight         425.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           162
_space_group_name_H-M_alt        'P -3 1 m'
_space_group_name_Hall           '-P 3 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   13.8644(18)
_cell_length_b                   13.8644(18)
_cell_length_c                   8.2334(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1370.6(4)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    480
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      3.68
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    9.682
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1173 before and 0.0600 after correction. The Ratio of minimum to maximum transmission is 0.5881. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        33.910
_diffrn_reflns_theta_max         33.910
_diffrn_reflns_theta_min         3.681
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                174
_reflns_number_total             208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         208
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1700
_refine_ls_restrained_S_all      1.913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4116
_refine_ls_wR_factor_ref         0.4217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.6667 0.3333 0.0000 0.227(7) Uani 1 6 d S TU P . .
Cl02 Cl 0.384(2) 0.384(2) 0.326(3) 0.355(13) Uani 1 2 d S TU P . .
O003 O 0.5517(19) 0.360(2) 0.142(3) 0.207(9) Uani 1 1 d . U . . .
C1 C 0.520(3) 0.426(4) 0.085(4) 0.204(11) Uani 1 1 d . U . . .
C2 C 0.452(5) 0.452(5) 0.143(8) 0.231(13) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In01 O003 2.16(3) 2_655 ?
In01 O003 2.16(3) 4_665 ?
In01 O003 2.16(3) 3_665 ?
In01 O003 2.16(3) 5_655 ?
In01 O003 2.16(3) 6 ?
In01 O003 2.16(3) . ?
Cl02 C2 1.78(7) . ?
O003 C1 1.29(4) . ?
C1 C1 1.58(7) 4_665 ?
C1 C2 1.26(4) . ?
C2 C1 1.26(4) 10 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 In01 O003 100.3(12) 2_655 5_655 ?
O003 In01 O003 93.2(9) 6 4_665 ?
O003 In01 O003 93.2(9) 3_665 . ?
O003 In01 O003 75.7(12) 2_655 6 ?
O003 In01 O003 162.8(12) 5_655 . ?
O003 In01 O003 93.2(9) 5_655 6 ?
O003 In01 O003 93.2(9) 5_655 4_665 ?
O003 In01 O003 93.2(9) 2_655 3_665 ?
O003 In01 O003 100.3(12) 3_665 4_665 ?
O003 In01 O003 75.7(12) 5_655 3_665 ?
O003 In01 O003 100.3(12) 6 . ?
O003 In01 O003 162.8(12) 6 3_665 ?
O003 In01 O003 75.7(12) 4_665 . ?
O003 In01 O003 162.8(12) 2_655 4_665 ?
O003 In01 O003 93.2(9) 2_655 . ?
C1 O003 In01 118(2) . . ?
O003 C1 C1 114.4(19) . 4_665 ?
C2 C1 O003 129(5) . . ?
C2 C1 C1 116(4) . 4_665 ?
C1 C2 Cl02 116(4) 10 . ?
C1 C2 Cl02 116(4) . . ?
C1 C2 C1 127(8) 10 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.077 -0.759 -0.842 892.0 247.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KAC_2-153Ga-AlCif
_audit_block_doi                 10.5517/ccdc.csd.cc24x3ck
_database_code_depnum_ccdc_archive 'CCDC 1993218'
loop_
_audit_author_name
_audit_author_address
'Collins Kelsey'
;Northwestern University
United States of America
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_pd_block_id                     
2019-01-09T15:42|KAC_2-153Ga-AlCif|CollinsKelsey|STADIMP
_audit_creation_method           'created in GSAS-II'
_audit_creation_date             2019-01-09T15:42

#=============================================================================
# 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           2019-01-09T15:42
_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_number_parameters     8
_refine_ls_goodness_of_fit_all   5.482

# OVERALL WEIGHTED R-FACTOR
_refine_ls_wR_factor_obs         0.04494
_refine_ls_matrix_type           full
# GSAS-II edited template follows Phase_Template
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

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

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

# 8. Phase information from GSAS



# phase info for C34.78 Al2 Cl6 N5.59 O17.59 follows
_pd_phase_name                   'C34.78 Al2 Cl6 N5.59 O17.59'
_cell_length_a                   13.477256
_cell_length_b                   13.477256
_cell_length_c                   17.66621
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2778.926
_cell_measurement_temperature    300
_cell_measurement_theta_max      34.98
_cell_measurement_theta_min      3.00
_exptl_crystal_description       powder
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'STOE STADI P diffractometer'
_diffrn_radiation_wavelength     0.70926
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m c m'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 y-x,-x,z
6 y,y-x,1/2+z
7 y-x,y,1/2+z
8 -x,y-x,z
9 -y,-x,1/2+z
10 x-y,-y,z
11 x,x-y,1/2+z
12 y,x,z
13 -x,-y,-z
14 y-x,-x,1/2-z
15 y,y-x,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 x-y,-y,1/2-z
20 x,x-y,-z
21 y,x,1/2-z
22 y-x,y,-z
23 -x,y-x,1/2-z
24 -y,-x,-z

# 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_symmetry_multiplicity
C1 C 0.52204 0.10587 0.96847 1.000 Uiso 0.010 24
C2 C 0.55028 0.00000 1.07186 1.000 Uiso 0.010 12
O1 O 0.64847 0.19532 1.06595 1.000 Uiso 0.010 24
Cl1 Cl 0.62572 0.00000 1.14783 1.000 Uiso 0.067 12
Ga5 Ga 0.66667 0.33333 1.00000 1.000 Uiso 0.010 4
N1 N -0.50088 -0.81677 -0.76216 0.133 Uiso 0.048 24
C3 C -0.50150 -0.80889 -0.67046 0.133 Uiso 0.048 24
C4 C -0.38524 -0.73045 -0.81039 0.133 Uiso 0.048 24
C5 C -0.61590 -0.91097 -0.80562 0.133 Uiso 0.048 24
O2 O -0.70262 -0.97571 -0.76945 0.133 Uiso 0.048 24
N2 N 0.05594 0.18142 0.41204 0.307 Uiso 0.010 24
C6 C 0.05975 0.12891 0.33010 0.307 Uiso 0.010 24
C7 C 0.11637 0.15844 0.48460 0.307 Uiso 0.010 24
C8 C -0.00830 0.25692 0.42142 0.307 Uiso 0.010 24
O3 O -0.05362 0.27416 0.36700 0.307 Uiso 0.010 24

loop_
_atom_type_symbol
_atom_type_number_in_cell
C 67.673
Cl 12
Ga 4
N 10.558
O 34.558

# Note that Z affects _cell_formula_sum and _weight
_cell_formula_units_Z            4
_chemical_formula_sum            'C16.918 Cl3 Ga N2.639 O8.639'
_chemical_formula_weight         554.48

# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.39088 1_555 22_657 yes
C1 C2 1.4501 1_555 13_657 yes
C1 O1 1.23765 1_555 22_657 yes
C2 C1 1.4501 1_555 13_657 yes
C2 C1 1.4501 1_555 22_657 yes
C2 Cl1 1.6838 1_555 1_555 yes
O1 C1 1.23765 1_555 22_657 yes
O1 Ga5 2.10266 1_555 1_555 yes
O1 Ga5 2.10266 1_555 3_655 yes
O1 Ga5 2.10266 1_555 5_665 yes
Cl1 C2 1.6838 1_555 1_555 yes
Ga5 O1 2.10266 1_555 1_555 yes
Ga5 O1 2.10266 1_555 3_655 yes
Ga5 O1 2.10266 1_555 5_665 yes
Ga5 O1 2.10266 1_555 20_557 yes
Ga5 O1 2.10266 1_555 22_657 yes
Ga5 O1 2.10266 1_555 24_667 yes
N1 C3 1.62371 1_555 1_555 yes
N1 C3 1.19558 1_555 16_554 yes
N1 C4 1.64171 1_555 1_555 yes
N1 C5 1.62366 1_555 1_555 yes
N1 C5 1.86555 1_555 16_554 yes
C3 N1 1.62371 1_555 1_555 yes
C3 N1 1.19558 1_555 16_554 yes
C3 C4 1.42499 1_555 16_554 yes
C3 C5 1.52553 1_555 16_554 yes
C4 N1 1.64171 1_555 1_555 yes
C4 C3 1.42499 1_555 16_554 yes
C4 C4 1.37148 1_555 3_445 yes
C4 C4 1.37148 1_555 5_545 yes
C5 N1 1.62366 1_555 1_555 yes
C5 N1 1.86555 1_555 16_554 yes
C5 C3 1.52553 1_555 16_554 yes
C5 O2 1.23128 1_555 1_555 yes
C5 O2 1.64146 1_555 10_435 yes
C5 O2 1.69301 1_555 16_554 yes
C5 O3 1.27174 1_555 14_445 yes
O2 C5 1.23128 1_555 1_555 yes
O2 C5 1.64146 1_555 10_435 yes
O2 C5 1.69301 1_555 16_554 yes
O2 O2 0.56699 1_555 10_435 yes
O2 O2 0.68708 1_555 16_554 yes
O2 O2 0.89082 1_555 19_434 yes
O2 O3 1.76981 1_555 14_445 yes
N2 N2 1.30577 1_555 8_555 yes
N2 C6 1.62331 1_555 1_555 yes
N2 C7 1.62933 1_555 1_555 yes
N2 C7 1.84602 1_555 22_556 yes
N2 C8 1.64113 1_555 1_555 yes
N2 C8 1.56213 1_555 8_555 yes
C6 N2 1.62331 1_555 1_555 yes
C6 C6 1.39468 1_555 8_555 yes
C6 C6 1.61453 1_555 12_555 yes
C7 N2 1.62933 1_555 1_555 yes
C7 N2 1.84602 1_555 22_556 yes
C7 C7 0.98201 1_555 12_555 yes
C7 C7 1.13971 1_555 22_556 yes
C8 N2 1.64113 1_555 1_555 yes
C8 N2 1.56213 1_555 8_555 yes
C8 O3 1.22199 1_555 1_555 yes
C8 O3 1.31751 1_555 8_555 yes
O3 C5 1.27174 1_555 18_455 yes
O3 O2 1.76981 1_555 18_455 yes
O3 C8 1.22199 1_555 1_555 yes
O3 C8 1.31751 1_555 8_555 yes
O3 O3 1.25175 1_555 8_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
C1 C1 C2 120.093 22_657 1_555 13_657 yes
C1 C1 O1 121.558 22_657 1_555 22_657 yes
C2 C1 O1 115.999 13_657 1_555 22_657 yes
C1 C2 C1 116.889 13_657 1_555 22_657 yes
C1 C2 Cl1 120.028 13_657 1_555 1_555 yes
C1 C2 Cl1 120.028 22_657 1_555 1_555 yes
N1 C3 C4 77.029 16_554 1_555 16_554 yes
N1 C3 C5 72.113 16_554 1_555 16_554 yes
C4 C3 C5 147.543 16_554 1_555 16_554 yes
C3 C4 C4 166.201 16_554 1_555 3_445 yes
C3 C4 C4 120.335 16_554 1_555 5_545 yes
C4 C4 C4 60 3_445 1_555 5_545 yes
C3 C5 O2 162.958 16_554 1_555 1_555 yes
C3 C5 O3 104.279 16_554 1_555 14_445 yes
O2 C5 O3 89.979 1_555 1_555 14_445 yes
C5 O2 O2 127.857 1_555 1_555 10_435 yes
C5 O2 O2 121.267 1_555 1_555 16_554 yes
O2 O2 O2 90 10_435 1_555 16_554 yes
C5 O2 O2 142.272 1_555 1_555 19_434 yes
O2 O2 O2 50.47 10_435 1_555 19_434 yes
O2 O2 O2 39.53 16_554 1_555 19_434 yes
C7 C7 C7 139.542 12_555 1_555 22_556 yes
O3 C8 O3 58.921 1_555 1_555 8_555 yes
C5 O3 C8 172.536 18_455 1_555 1_555 yes
C5 O3 C8 165.338 18_455 1_555 8_555 yes
C8 O3 C8 7.619 1_555 1_555 8_555 yes
C5 O3 O3 108.962 18_455 1_555 8_555 yes
C8 O3 O3 64.349 1_555 1_555 8_555 yes
C8 O3 O3 56.73 8_555 1_555 8_555 yes
_pd_proc_ls_pref_orient_corr     
; Simple spherical harmonic correction Order = 6
    Coefficients:  0:0:C(2,0) = -0.0208; 0:0:C(6,6) = 0.8278; 
    0:0:C(6,0) = -1.0496; 0:0:C(4,0) = 0.6349; 
;
_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
    4.0(13)e2, 98(14), -14.8(4), 2.42(11), 29(3), 0.060, 
  Crystallite size model "uniaxial" for C34.78 Al2 Cl6 N5.59 O17.59 (microns)
  anisotropic axis is [0, 0, 1]
  parameters: equatorial size, axial size, G/L mix
    10.000, 10.000, 1.000, 
  Mustrain model "uniaxial" for C34.78 Al2 Cl6 N5.59 O17.59 (10^6^)
  anisotropic axis is [0, 0, 1]
  parameters: equatorial mustrain, axial mustrain, G/L mix
    5426.118, 4508.884, 1.000, 

;
# GSAS-II edited template follows Instrument_Template
#==============================================================================
# 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                 ?


_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'



_refine_ls_R_F_factor            0.07922
_refine_ls_R_Fsqd_factor         0.12546
_pd_proc_ls_prof_R_factor        0.03042
_pd_proc_ls_prof_wR_factor       0.04494
_gsas_proc_ls_prof_R_B_factor    0.03720
_gsas_proc_ls_prof_wR_B_factor   0.07288
_pd_proc_ls_prof_wR_expected     0.00820
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 1.05(5)
_pd_proc_ls_background_function  
; Background function: "chebyschev" function with 10 terms:
    11385.227, -1115.866, -4162.368, 1996.404, 7478.850, -5830.561, 
    -170.944, 235.900, -430.390, 311.133, 
  Background peak parameters: pos, int, sig, gam:
    10.000, 7.514063663e6, 0.100, 349.732, 
;


# STRUCTURE FACTOR TABLE
_reflns_number_total             350
_reflns_limit_h_min              2
_reflns_limit_h_max              2
_reflns_limit_k_min              2
_reflns_limit_k_max              2
_reflns_limit_l_min              14
_reflns_limit_l_max              14
_reflns_d_resolution_low         11.672
_reflns_d_resolution_high        1.182

# POWDER DATA TABLE
_pd_meas_2theta_range_min        2.00000
_pd_meas_2theta_range_max        42.03000
_pd_meas_2theta_range_inc        0.00500
_pd_meas_number_of_points        8007

loop_
_pd_meas_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
_pd_proc_ls_weight
59894 0 0 0
59692 0 0 0
59129 0 0 0
59142 0 0 0
58729 0 0 0
58483 0 0 0
58462 0 0 0
57880 0 0 0
57411 0 0 0
57321 0 0 0
56763 0 0 0
56226 0 0 0
55580 0 0 0
55351 0 0 0
54524 0 0 0
54649 0 0 0
54724 0 0 0
53774 0 0 0
53315 0 0 0
52836 0 0 0
52333 0 0 0
52784 0 0 0
52449 0 0 0
51828 0 0 0
51428 0 0 0
51239 0 0 0
51067 0 0 0
50717 0 0 0
50577 0 0 0
50001 0 0 0
50176 0 0 0
49758 0 0 0
49142 0 0 0
49146 0 0 0
48739 0 0 0
48563 0 0 0
48265 0 0 0
48159 0 0 0
48053 0 0 0
47096 0 0 0
47111 0 0 0
46566 0 0 0
46525 0 0 0
46803 0 0 0
46140 0 0 0
45776 0 0 0
45872 0 0 0
45551 0 0 0
44935 0 0 0
44665 0 0 0
44745 0 0 0
44703 0 0 0
44217 0 0 0
44268 0 0 0
44199 0 0 0
44025 0 0 0
43567 0 0 0
43286 0 0 0
43179 0 0 0
42544 0 0 0
42701 0 0 0
42739 0 0 0
42005 0 0 0
41809 0 0 0
41800 0 0 0
41631 0 0 0
41241 0 0 0
41237 0 0 0
40973 0 0 0
40873 0 0 0
40583 0 0 0
40477 0 0 0
40165 0 0 0
40234 0 0 0
39666 0 0 0
39687 0 0 0
39675 0 0 0
39326 0 0 0
38965 0 0 0
39040 0 0 0
38787 0 0 0
38768 0 0 0
39039 0 0 0
38480 0 0 0
37914 0 0 0
37926 0 0 0
37924 0 0 0
37739 0 0 0
37174 0 0 0
37279 0 0 0
37572 0 0 0
37164 0 0 0
36891 0 0 0
37129 0 0 0
37060 0 0 0
36325 0 0 0
36623 0 0 0
36761 0 0 0
35979 0 0 0
36125 0 0 0
36192 0 0 0
36090 0 0 0
35691 0 0 0
35847 0 0 0
35434 0 0 0
35342 0 0 0
35022 0 0 0
35029 0 0 0
34714 0 0 0
34591 0 0 0
34674 0 0 0
34504 0 0 0
34448 0 0 0
34525 0 0 0
34302 0 0 0
34336 0 0 0
34285 0 0 0
33889 0 0 0
33765 0 0 0
33758 0 0 0
33323 0 0 0
33151 0 0 0
33185 0 0 0
32927 0 0 0
32598 0 0 0
32623 0 0 0
32309 0 0 0
32249 0 0 0
31844 0 0 0
32043 0 0 0
31762 0 0 0
31621 0 0 0
31839 0 0 0
31498 0 0 0
31515 0 0 0
31147 0 0 0
31053 0 0 0
30649 0 0 0
30862 0 0 0
30817 0 0 0
30519 0 0 0
30392 0 0 0
30313 0 0 0
30417 0 0 0
30233 0 0 0
30232 0 0 0
30198 0 0 0
29892 0 0 0
29667 0 0 0
29767 0 0 0
29847 0 0 0
29142 0 0 0
29691 0 0 0
29784 0 0 0
29464 0 0 0
29584 0 0 0
29683 0 0 0
29250 0 0 0
29821 0 0 0
29395 0 0 0
29381 0 0 0
29677 0 0 0
29408 0 0 0
29645 0 0 0
29512 0 0 0
28834 0 0 0
28960 0 0 0
29152 0 0 0
28956 0 0 0
28843 0 0 0
29333 0 0 0
28809 0 0 0
28609 0 0 0
28826 0 0 0
28526 0 0 0
28364 0 0 0
28591 0 0 0
28620 0 0 0
28273 0 0 0
28505 0 0 0
28436 0 0 0
28203 0 0 0
28411 0 0 0
28159 0 0 0
27959 0 0 0
27871 0 0 0
28155 0 0 0
27943 0 0 0
28021 0 0 0
27792 0 0 0
27663 0 0 0
27571 0 0 0
27546 0 0 0
27629 0 0 0
27368 0 0 0
27540 0 0 0
27580 0 0 0
27411 0 0 0
27784 0 0 0
27833 0 0 0
27664 24707.39464 18949.81748 0.0000361481
27740 24740.23858 18938.87041 0.000036049
27829 24808.70495 18927.93673 0.0000359337
27803 24837.24247 18917.01641 0.0000359673
27688 24899.12961 18906.1095 0.0000361167
27503 24948.84969 18895.21593 0.0000363597
27557 24990.6131 18884.33568 0.0000362884
27622 25060.70745 18873.46877 0.000036203
27757 25095.91196 18862.61522 0.0000360269
27545 25166.36646 18851.775 0.0000363042
27649 25215.13856 18840.9482 0.0000361677
27493 25271.9082 18830.13471 0.0000363729
27484 25340.14669 18819.33451 0.0000363848
27490 25386.58186 18808.54778 0.0000363769
27506 25464.94047 18797.77429 0.0000363557
27513 25514.32352 18787.01416 0.0000363465
27469 25590.64855 18776.26733 0.0000364047
27364 25653.68299 18765.53394 0.0000365444
27447 25722.99453 18754.81384 0.0000364339
27580 25801.27275 18744.10706 0.0000362582
27342 25864.84491 18733.41365 0.0000365738
27451 25950.81064 18722.73351 0.0000364285
27912 26014.10074 18712.06669 0.0000358269
27611 26105.10693 18701.41324 0.0000362174
27835 26178.70284 18690.77317 0.000035926
27796 26272.90299 18680.14635 0.0000359764
27768 26354.75614 18669.53285 0.0000360127
27870 26441.65749 18658.93274 0.0000358809
27975 26527.34945 18648.3459 0.0000357462
27641 26616.16518 18637.77246 0.0000361781
27996 26717.3539 18627.21224 0.0000357194
28097 26815.25925 18616.66535 0.000035591
27762 26922.4208 18606.13182 0.0000360205
28056 27013.76831 18595.61158 0.000035643
28150 27117.63609 18585.1047 0.000035524
27908 27216.64322 18574.61112 0.000035832
28101 27337.47734 18564.13081 0.0000355859
28643 27453.35876 18553.66387 0.0000349125
28429 27578.7591 18543.21016 0.0000351753
28721 27686.80237 18532.7698 0.0000348177
28705 27805.14443 18522.34273 0.0000348371
28695 27924.4617 18511.929 0.0000348493
29158 28064.61476 18501.52854 0.0000342959
29237 28206.93914 18491.14136 0.0000342032
29338 28351.95972 18480.76753 0.0000340855
29500 28484.50369 18470.40699 0.0000338983
29659 28620.07919 18460.05978 0.0000337166
29422 28768.40409 18449.72578 0.0000339882
29976 28931.88488 18439.40518 0.00003336
29995 29109.42115 18429.09777 0.0000333389
29890 29279.39559 18418.80371 0.000033456
30108 29443.88478 18408.52293 0.0000332138
30372 29606.30545 18398.25543 0.0000329251
30425 29789.32917 18388.00124 0.0000328677
30624 29991.24109 18377.76028 0.0000326541
30805 30206.89329 18367.53265 0.0000324623
30965 30420.09289 18357.31833 0.0000322945
30935 30620.10232 18347.11727 0.0000323258
31031 30828.00141 18336.92949 0.0000322258
31448 31056.82279 18326.75501 0.0000317985
31754 31311.9827 18316.59376 0.0000314921
31977 31585.16505 18306.44581 0.0000312725
32252 31853.32558 18296.31119 0.0000310058
32666 32112.64231 18286.18972 0.0000306129
32773 32383.32658 18276.08162 0.0000305129
32567 32683.19519 18265.98683 0.0000307059
33092 33017.47292 18255.90518 0.0000302188
33715 33373.84709 18245.83689 0.0000296604
33415 33728.47752 18235.78189 0.0000299267
33916 34078.85469 18225.74008 0.0000294846
34354 34450.69044 18215.71161 0.0000291087
34466 34864.80387 18205.69636 0.0000290141
35110 35324.94934 18195.69437 0.0000284819
35835 35816.55961 18185.70573 0.0000279057
36144 36315.08427 18175.73027 0.0000276671
36493 36823.01266 18165.76803 0.0000274025
37165 37372.43319 18155.81915 0.000026907
37163 37987.55018 18145.88346 0.0000269085
37803 38673.02502 18135.96104 0.0000264529
38935 39413.87388 18126.05182 0.0000256838
39014 40186.3394 18116.15595 0.0000256318
40050 41005.26783 18106.27327 0.0000249688
40843 41913.88488 18096.40387 0.000024484
41462 42944.3332 18086.54765 0.0000241185
42291 44108.56833 18076.70479 0.0000236457
43986 45398.51486 18066.87507 0.0000227345
44529 46808.9795 18057.0587 0.0000224573
45976 48383.53713 18047.25555 0.0000217505
48618 50195.75183 18037.46552 0.0000205685
50082 52307.63522 18027.68889 0.0000199673
52542 54759.90217 18017.92547 0.0000190324
56389 57560.71101 18008.17521 0.000017734
58473 60678.54697 17998.43822 0.0000171019
62401 63966.11762 17988.71447 0.0000160254
65810 66813.47686 17979.00403 0.0000151953
66972 67545.20726 17969.30671 0.0000149316
67551 63607.91878 17959.62265 0.0000148036
65093 54876.04083 17949.95195 0.0000153626
61590 45317.69853 17940.29434 0.0000162364
55588 37900.6234 17930.64993 0.0000179895
45521 32846.04269 17921.01888 0.0000219679
41195 29483.3462 17911.40098 0.0000242748
34734 27194.5421 17901.79635 0.0000287902
28372 25549.18374 17892.20491 0.000035246
26095 24305.19409 17882.62673 0.0000383215
23201 23362.41092 17873.06173 0.0000431016
20943 22663.55518 17863.50998 0.0000477487
20294 22148.56185 17853.97152 0.0000492756
19697 21741.13236 17844.44611 0.0000507692
19229 21368.67107 17834.93405 0.0000520048
19046 21024.14061 17825.43515 0.0000525045
18958 20744.91104 17815.94947 0.0000527482
18725 20547.27527 17806.47706 0.0000534045
18908 20411.0112 17797.01785 0.0000528877
18960 20281.45255 17787.57184 0.0000527426
18586 20118.06699 17778.13897 0.0000538039
18785 19951.4673 17768.71947 0.000053234
18675 19830.59208 17759.31302 0.0000535475
18314 19768.38061 17749.91994 0.000054603
18492 19734.92906 17740.53991 0.0000540774
18494 19671.24787 17731.17317 0.0000540716
18759 19561.82693 17721.81958 0.0000533077
18579 19459.24423 17712.47934 0.0000538242
18847 19407.14637 17703.15218 0.0000530588
18461 19404.27457 17693.83836 0.0000541682
18273 19403.28135 17684.53755 0.0000547256
18557 19349.39577 17675.25005 0.000053888
18478 19259.01815 17665.97569 0.0000541184
18509 19195.7314 17656.71456 0.0000540278
18449 19188.72405 17647.46668 0.0000542035
18440 19216.14143 17638.23185 0.0000542299
18289 19214.13582 17629.01037 0.0000546777
18340 19149.88886 17619.8021 0.0000545256
18819 19075.38121 17610.60688 0.0000531378
18553 19048.39026 17601.42492 0.0000538996
18641 19076.23484 17592.25617 0.0000536452
18567 19111.19293 17583.10062 0.000053859
18480 19086.99814 17573.95832 0.0000541126
18522 19014.28036 17564.82916 0.0000539898
18489 18964.41197 17555.71323 0.0000540862
18613 18975.33715 17546.61036 0.0000537259
18622 19025.11097 17537.52073 0.0000536999
18465 19042.38367 17528.44444 0.0000541565
18480 18989.01533 17519.38113 0.0000541126
18355 18922.92665 17510.33103 0.0000544811
18398 18909.44511 17501.29415 0.0000543537
18726 18955.13767 17492.27047 0.0000534017
18647 19002.94229 17483.26011 0.0000536279
18524 18981.58584 17474.26276 0.000053984
18783 18911.93624 17465.2786 0.0000532396
18663 18874.16039 17456.30762 0.000053582
18447 18903.98345 17447.34993 0.0000542094
18780 18966.80652 17438.40524 0.0000532481
18426 18980.18615 17429.47389 0.0000542711
18707 18920.64322 17420.5557 0.0000534559
18479 18864.01763 17411.6506 0.0000541155
18309 18872.87007 17402.75883 0.0000546179
18715 18937.33428 17393.88008 0.0000534331
18401 18979.83668 17385.01453 0.0000543449
18413 18940.25994 17376.16216 0.0000543095
18753 18873.00779 17367.32299 0.0000533248
18599 18860.76024 17358.49699 0.0000537663
18411 18918.28469 17349.68423 0.0000543154
18596 18980.83626 17340.88451 0.000053775
18639 18965.07603 17332.09808 0.0000536509
18504 18895.40698 17323.3248 0.0000540424
18408 18865.09165 17314.56461 0.0000543242
18607 18911.82969 17305.81769 0.0000537432
18754 18986.00265 17297.08391 0.000053322
18590 18992.6629 17288.36326 0.0000537924
18757 18926.52149 17279.65574 0.0000533134
18854 18882.67829 17270.96152 0.0000530391
18332 18918.46592 17262.28042 0.0000545494
18357 18998.44572 17253.61242 0.0000544751
18488 19023.08655 17244.95765 0.0000540891
18478 18963.12316 17236.31592 0.0000541184
18496 18910.48517 17227.68759 0.0000540657
18505 18937.73183 17219.07228 0.0000540394
18582 19020.58824 17210.47011 0.0000538155
18657 19057.6161 17201.88114 0.0000535992
18548 19003.30775 17193.30536 0.0000539142
18714 18946.04137 17184.74276 0.0000534359
18684 18968.86529 17176.19328 0.0000535217
18833 19053.98583 17167.65697 0.0000530983
18854 19097.62331 17159.13383 0.0000530391
18482 19046.14422 17150.62385 0.0000541067
18744 18987.82487 17142.12708 0.0000533504
18906 19011.50064 17133.64347 0.0000528933
18649 19099.59732 17125.17287 0.0000536222
18861 19143.85193 17116.71554 0.0000530195
18942 19091.20836 17108.27139 0.0000527927
18933 19035.49511 17099.84031 0.0000528178
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19088 18877.68007 15228.88605 0.0000523889
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19219 19255.12937 15210.72616 0.0000520318
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19428 19573.07296 15183.91271 0.0000514721
19814 19539.50046 15179.49369 0.0000504694
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19842 19733.81041 15170.69844 0.0000503981
19780 19929.97301 15166.32239 0.0000505561
19656 20026.97534 15161.96056 0.0000508751
20037 19983.97789 15157.61296 0.0000499077
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21621 21669.07575 15081.82042 0.0000462513
21807 21924.3702 15077.74717 0.0000458568
22018 22051.541 15073.6885 0.0000454174
22025 22059.32097 15069.64462 0.000045403
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22563 22655.86206 15053.61423 0.0000443203
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28524 29735.04755 14958.75984 0.0000350582
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32334 35216.4649 14933.86711 0.0000309272
33053 36354.61619 14930.3713 0.0000302544
34191 37538.3175 14926.89057 0.0000292475
34650 38775.87286 14923.42491 0.00002886
35480 40058.09559 14919.97433 0.0000281849
36705 41249.47127 14916.53904 0.0000272442
36570 41995.93229 14913.11857 0.0000273448
36975 41733.40978 14909.71339 0.0000270453
36866 39987.51125 14906.32349 0.0000271253
36555 36924.36799 14902.94874 0.000027356
35751 33404.22686 14899.58914 0.0000279712
33018 30243.60301 14896.24492 0.0000302865
32085 27731.52532 14892.91584 0.0000311672
30206 25807.9158 14889.60213 0.000033106
27326 24359.78679 14886.30353 0.0000365952
25984 23306.20038 14883.02017 0.0000384852
24521 22556.74878 14879.75252 0.0000407814
23087 21995.3047 14876.4996 0.0000433144
22138 21525.62934 14873.26238 0.0000451712
21248 21130.36627 14870.04048 0.0000470633
20658 20846.71496 14866.83415 0.0000484074
20401 20680.69147 14863.64277 0.0000490172
20024 20574.60138 14860.4673 0.0000499401
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19635 20245.97411 14844.82061 0.0000509295
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19843 20375.90369 14832.58242 0.0000503956
20034 20430.87234 14829.56167 0.0000499151
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#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
