# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Ga23
_database_code_depnum_ccdc_archive 'CCDC 1981186'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C12 Ga2 O8, 0.723(O)'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C12 Ga2 O8.72'
_chemical_formula_weight         423.13
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0342
_pd_proc_ls_prof_wR_factor       0.0484
_pd_proc_ls_prof_wR_expected     0.0213
_refine_ls_R_I_factor            0.0264
_refine_ls_goodness_of_fit_all   2.26557



#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   6.91929(13)
_cell_length_b                   12.7504(3)
_cell_length_c                   9.7223(2)
_cell_angle_alpha                90
_cell_angle_beta                 127.5026(17)
_cell_angle_gamma                90
_cell_volume                     680.46(3)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/C
_symmetry_space_group_name_Hall  '-P 2yc'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 2 0.5 0 0.5 1 0.73(11)
Ga2 Ga 2 1 -0.0766(3) 0.75 1 0.73(11)
O1 O 4 0.3069(17) 0.0731(9) 0.2711(13) 1 0.28(19)
O2 O 4 0.8242(17) 0.0333(8) 0.5615(13) 1 0.28(19)
O3 O 4 0.132(2) 0.1928(9) 0.4207(15) 1 0.28(19)
O4 O 4 0.507(2) 0.1382(8) 0.5963(15) 1 0.28(19)
C1 C 4 0.344(3) 0.2063(14) 0.556(2) 1 0.3(2)
C2 C 4 0.409(3) 0.3055(13) 0.6625(18) 1 0.3(2)
C3 C 4 0.329(3) 0.3991(13) 0.576(2) 1 0.3(2)
C4 C 4 0.408(3) 0.4936(15) 0.6623(17) 1 0.3(2)
C5 C 4 0.325(3) 0.5881(13) 0.577(2) 1 0.3(2)
C6 C 4 0.405(3) 0.6827(12) 0.6634(19) 1 0.3(2)
Ow1 O 2 0 0.2310(15) 0.75 0.723(16) 0.28(19)

# 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
Ga1 O4 1.982(12) 1_555 4_656
Ga1 O4 1.982(12) 1_555 1_555
Ga1 O2 1.984(13) 1_555 1_555
Ga1 O2 1.984(13) 1_555 4_656
Ga1 O1 1.997(10) 1_555 1_555
Ga1 O1 1.997(10) 1_555 4_656
Ga1 Ga2 2.9312(13) 1_555 1_555
Ga1 Ga2 2.9312(13) 1_555 3_454
Ga1 C1 3.02(2) 1_555 4_656
Ga1 C1 3.02(2) 1_555 1_555
Ga2 O3 1.984(12) 1_555 3_655
Ga2 O3 1.984(12) 1_555 4_656
Ga2 O1 2.006(14) 1_555 4_656
Ga2 O1 2.006(14) 1_555 3_655
Ga2 O2 2.021(10) 1_555 1_555
Ga2 O2 2.021(10) 1_555 2_756
Ga2 Ga1 2.9312(13) 1_555 1_555
Ga2 Ga1 2.9312(13) 1_555 2_756
Ga2 C1 2.938(17) 1_555 3_655
Ga2 C1 2.938(17) 1_555 4_656
Ga2 O4 3.144(10) 1_555 3_655
Ga2 O4 3.144(10) 1_555 4_656
O1 Ga1 1.997(10) 1_555 1_555
O1 Ga2 2.006(14) 1_555 3_454
O1 O2 2.67(2) 1_555 4_656
O1 O4 2.697(18) 1_555 1_555
O1 O2 2.823(19) 1_555 2_655
O1 O3 2.84(2) 1_555 1_555
O1 O3 2.854(15) 1_555 2_555
O1 O4 2.925(15) 1_555 4_656
O1 O1 2.94(3) 1_555 2_655
O1 O2 2.956(12) 1_555 1_555
O1 O2 2.977(14) 1_555 3_454
O1 C1 3.12(3) 1_555 1_555
O2 Ga1 1.984(13) 1_555 1_555
O2 Ga2 2.021(10) 1_555 1_555
O2 O1 2.67(2) 1_555 4_656
O2 O4 2.76(2) 1_555 1_555
O2 O1 2.823(19) 1_555 2_655
O2 O4 2.848(14) 1_555 4_656
O2 O3 2.892(15) 1_555 4_656
O2 Ow1 2.912(19) 1_555 1_655
O2 O2 2.914(19) 1_555 2_756
O2 O1 2.956(12) 1_555 1_555
O2 O1 2.977(14) 1_555 3_655
O3 C1 1.249(18) 1_555 1_555
O3 Ga2 1.984(12) 1_555 3_454
O3 O4 2.176(16) 1_555 1_555
O3 C2 2.404(18) 1_555 1_555
O3 O3 2.64(2) 1_555 2_555
O3 O1 2.84(2) 1_555 1_555
O3 O1 2.854(15) 1_555 2_555
O3 O2 2.892(15) 1_555 4_656
O3 C3 2.923(19) 1_555 1_555
O4 C1 1.28(2) 1_555 1_555
O4 Ga1 1.982(12) 1_555 1_555
O4 O3 2.176(16) 1_555 1_555
O4 C2 2.44(2) 1_555 1_555
O4 O1 2.697(18) 1_555 1_555
O4 O2 2.76(2) 1_555 1_555
O4 O2 2.848(14) 1_555 4_656
O4 O1 2.925(15) 1_555 4_656
O4 C2 2.96(2) 1_555 2_656
O4 C1 3.00(3) 1_555 2_656
O4 Ow1 3.008(15) 1_555 1_655
O4 O4 3.05(3) 1_555 2_656
O4 Ga2 3.144(10) 1_555 3_454
C1 O3 1.249(18) 1_555 1_555
C1 O4 1.28(2) 1_555 1_555
C1 C2 1.52(3) 1_555 1_555
C1 C3 2.47(2) 1_555 1_555
C1 C2 2.51(2) 1_555 2_656
C1 Ga2 2.938(17) 1_555 3_454
C1 C1 3.00(4) 1_555 2_656
C1 O4 3.00(3) 1_555 2_656
C1 Ga1 3.02(2) 1_555 1_555
C1 O1 3.12(3) 1_555 1_555
C2 C3 1.37(2) 1_555 1_555
C2 C2 1.37(2) 1_555 2_656
C2 C1 1.52(3) 1_555 1_555
C2 C3 2.36(2) 1_555 2_656
C2 C4 2.40(3) 1_555 1_555
C2 O3 2.404(18) 1_555 1_555
C2 O4 2.44(2) 1_555 1_555
C2 C1 2.51(2) 1_555 2_656
C2 C4 2.76(2) 1_555 2_656
C2 O4 2.96(2) 1_555 2_656
C3 C2 1.37(2) 1_555 1_555
C3 C4 1.38(2) 1_555 1_555
C3 C2 2.36(2) 1_555 2_656
C3 C4 2.37(2) 1_555 2_656
C3 C5 2.41(2) 1_555 1_555
C3 C1 2.47(2) 1_555 1_555
C3 C3 2.70(3) 1_555 2_656
C3 O3 2.923(19) 1_555 1_555
C4 C4 1.37(2) 1_555 2_656
C4 C5 1.38(2) 1_555 1_555
C4 C3 1.38(2) 1_555 1_555
C4 C5 2.36(2) 1_555 2_656
C4 C3 2.37(2) 1_555 2_656
C4 C2 2.40(3) 1_555 1_555
C4 C6 2.41(2) 1_555 1_555
C4 C2 2.76(2) 1_555 2_656
C4 C6 2.77(2) 1_555 2_656
C5 C4 1.38(2) 1_555 1_555
C5 C6 1.38(2) 1_555 1_555
C5 C6 2.36(2) 1_555 2_656
C5 C4 2.36(2) 1_555 2_656
C5 C3 2.41(2) 1_555 1_555
C5 C5 2.70(3) 1_555 2_656
C6 C6 1.37(2) 1_555 2_656
C6 C5 1.38(2) 1_555 1_555
C6 C5 2.36(2) 1_555 2_656
C6 C4 2.41(2) 1_555 1_555
C6 C4 2.77(2) 1_555 2_656
Ow1 O2 2.912(19) 1_555 2_656
Ow1 O2 2.912(19) 1_555 1_455
Ow1 O4 3.008(15) 1_555 2_656
Ow1 O4 3.008(15) 1_555 1_455
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
O4 Ga1 O4 180.00000000(18) 1_555 1_555 4_656
O2 Ga1 O4 88.2(6) 1_555 1_555 1_555
O2 Ga1 O4 91.8(6) 1_555 1_555 4_656
O2 Ga1 O2 180.00000000(16) 4_656 1_555 1_555
O2 Ga1 O4 91.8(6) 4_656 1_555 1_555
O2 Ga1 O4 88.2(6) 4_656 1_555 4_656
O1 Ga1 O2 84.1(5) 1_555 1_555 4_656
O1 Ga1 O2 95.9(5) 1_555 1_555 1_555
O1 Ga1 O4 85.3(5) 1_555 1_555 1_555
O1 Ga1 O4 94.7(5) 1_555 1_555 4_656
O1 Ga1 O1 180.000 4_656 1_555 1_555
O1 Ga1 O2 95.9(5) 4_656 1_555 4_656
O1 Ga1 O2 84.1(5) 4_656 1_555 1_555
O1 Ga1 O4 94.7(5) 4_656 1_555 1_555
O1 Ga1 O4 85.3(5) 4_656 1_555 4_656
Ga2 Ga1 O1 43.0(4) 1_555 1_555 4_656
Ga2 Ga1 O1 137.0(4) 1_555 1_555 1_555
Ga2 Ga1 O2 136.5(3) 1_555 1_555 4_656
Ga2 Ga1 O2 43.5(3) 1_555 1_555 1_555
Ga2 Ga1 O4 103.1(3) 1_555 1_555 1_555
Ga2 Ga1 O4 76.9(3) 1_555 1_555 4_656
Ga2 Ga1 Ga2 180.000 3_454 1_555 1_555
Ga2 Ga1 O1 137.0(4) 3_454 1_555 4_656
Ga2 Ga1 O1 43.0(4) 3_454 1_555 1_555
Ga2 Ga1 O2 43.5(3) 3_454 1_555 4_656
Ga2 Ga1 O2 136.5(3) 3_454 1_555 1_555
Ga2 Ga1 O4 76.9(3) 3_454 1_555 1_555
Ga2 Ga1 O4 103.1(3) 3_454 1_555 4_656
C1 Ga1 Ga2 120.8(3) 4_656 1_555 3_454
C1 Ga1 Ga2 59.2(3) 4_656 1_555 1_555
C1 Ga1 O1 74.0(5) 4_656 1_555 4_656
C1 Ga1 O1 106.0(5) 4_656 1_555 1_555
C1 Ga1 O2 102.8(5) 4_656 1_555 4_656
C1 Ga1 O2 77.2(5) 4_656 1_555 1_555
C1 Ga1 O4 162.2(4) 4_656 1_555 1_555
C1 Ga1 O4 17.8(4) 4_656 1_555 4_656
C1 Ga1 C1 180.0000000(2) 1_555 1_555 4_656
C1 Ga1 Ga2 59.2(3) 1_555 1_555 3_454
C1 Ga1 Ga2 120.8(3) 1_555 1_555 1_555
C1 Ga1 O1 106.0(5) 1_555 1_555 4_656
C1 Ga1 O1 74.0(5) 1_555 1_555 1_555
C1 Ga1 O2 77.2(5) 1_555 1_555 4_656
C1 Ga1 O2 102.8(5) 1_555 1_555 1_555
C1 Ga1 O4 17.8(4) 1_555 1_555 1_555
C1 Ga1 O4 162.2(4) 1_555 1_555 4_656
O3 Ga2 O3 83.4(7) 4_656 1_555 3_655
O1 Ga2 O3 90.6(6) 4_656 1_555 4_656
O1 Ga2 O3 91.3(6) 4_656 1_555 3_655
O1 Ga2 O1 177.46(8) 3_655 1_555 4_656
O1 Ga2 O3 91.3(6) 3_655 1_555 4_656
O1 Ga2 O3 90.6(6) 3_655 1_555 3_655
O2 Ga2 O1 95.3(5) 1_555 1_555 3_655
O2 Ga2 O1 82.9(5) 1_555 1_555 4_656
O2 Ga2 O3 92.4(4) 1_555 1_555 4_656
O2 Ga2 O3 172.9(4) 1_555 1_555 3_655
O2 Ga2 O2 92.3(6) 2_756 1_555 1_555
O2 Ga2 O1 82.9(5) 2_756 1_555 3_655
O2 Ga2 O1 95.3(5) 2_756 1_555 4_656
O2 Ga2 O3 172.9(4) 2_756 1_555 4_656
O2 Ga2 O3 92.4(4) 2_756 1_555 3_655
Ga1 Ga2 O2 106.0(3) 1_555 1_555 2_756
Ga1 Ga2 O2 42.5(4) 1_555 1_555 1_555
Ga1 Ga2 O1 136.0(3) 1_555 1_555 3_655
Ga1 Ga2 O1 42.8(3) 1_555 1_555 4_656
Ga1 Ga2 O3 81.0(3) 1_555 1_555 4_656
Ga1 Ga2 O3 130.8(4) 1_555 1_555 3_655
Ga1 Ga2 Ga1 141.08(15) 2_756 1_555 1_555
Ga1 Ga2 O2 42.5(4) 2_756 1_555 2_756
Ga1 Ga2 O2 106.0(3) 2_756 1_555 1_555
Ga1 Ga2 O1 42.8(3) 2_756 1_555 3_655
Ga1 Ga2 O1 136.0(3) 2_756 1_555 4_656
Ga1 Ga2 O3 130.8(4) 2_756 1_555 4_656
Ga1 Ga2 O3 81.0(3) 2_756 1_555 3_655
C1 Ga2 Ga1 61.8(4) 3_655 1_555 2_756
C1 Ga2 Ga1 147.9(5) 3_655 1_555 1_555
C1 Ga2 O2 78.6(4) 3_655 1_555 2_756
C1 Ga2 O2 167.8(5) 3_655 1_555 1_555
C1 Ga2 O1 75.7(6) 3_655 1_555 3_655
C1 Ga2 O1 105.7(6) 3_655 1_555 4_656
C1 Ga2 O3 95.9(5) 3_655 1_555 4_656
C1 Ga2 O3 19.2(5) 3_655 1_555 3_655
C1 Ga2 C1 111.5(7) 4_656 1_555 3_655
C1 Ga2 Ga1 147.9(5) 4_656 1_555 2_756
C1 Ga2 Ga1 61.8(4) 4_656 1_555 1_555
C1 Ga2 O2 167.8(5) 4_656 1_555 2_756
C1 Ga2 O2 78.6(4) 4_656 1_555 1_555
C1 Ga2 O1 105.7(6) 4_656 1_555 3_655
C1 Ga2 O1 75.7(6) 4_656 1_555 4_656
C1 Ga2 O3 19.2(5) 4_656 1_555 4_656
C1 Ga2 O3 95.9(5) 4_656 1_555 3_655
O4 Ga2 C1 129.2(4) 3_655 1_555 4_656
O4 Ga2 C1 24.0(5) 3_655 1_555 3_655
O4 Ga2 Ga1 37.9(2) 3_655 1_555 2_756
O4 Ga2 Ga1 162.9(3) 3_655 1_555 1_555
O4 Ga2 O2 62.6(3) 3_655 1_555 2_756
O4 Ga2 O2 143.8(4) 3_655 1_555 1_555
O4 Ga2 O1 58.2(5) 3_655 1_555 3_655
O4 Ga2 O1 122.5(5) 3_655 1_555 4_656
O4 Ga2 O3 110.8(4) 3_655 1_555 4_656
O4 Ga2 O3 43.2(4) 3_655 1_555 3_655
O4 Ga2 O4 151.0(4) 4_656 1_555 3_655
O4 Ga2 C1 24.0(5) 4_656 1_555 4_656
O4 Ga2 C1 129.2(4) 4_656 1_555 3_655
O4 Ga2 Ga1 162.9(3) 4_656 1_555 2_756
O4 Ga2 Ga1 37.9(2) 4_656 1_555 1_555
O4 Ga2 O2 143.8(4) 4_656 1_555 2_756
O4 Ga2 O2 62.6(3) 4_656 1_555 1_555
O4 Ga2 O1 122.5(5) 4_656 1_555 3_655
O4 Ga2 O1 58.2(5) 4_656 1_555 4_656
O4 Ga2 O3 43.2(4) 4_656 1_555 4_656
O4 Ga2 O3 110.8(4) 4_656 1_555 3_655
Ga2 O1 Ga1 94.2(6) 3_454 1_555 1_555
O2 O1 Ga2 48.8(4) 4_656 1_555 3_454
O2 O1 Ga1 47.7(4) 4_656 1_555 1_555
O4 O1 O2 64.2(5) 1_555 1_555 4_656
O4 O1 Ga2 82.5(6) 1_555 1_555 3_454
O4 O1 Ga1 47.1(3) 1_555 1_555 1_555
O2 O1 O4 167.4(6) 2_655 1_555 1_555
O2 O1 O2 128.0(4) 2_655 1_555 4_656
O2 O1 Ga2 107.8(4) 2_655 1_555 3_454
O2 O1 Ga1 136.3(6) 2_655 1_555 1_555
O3 O1 O2 138.1(4) 1_555 1_555 2_655
O3 O1 O4 46.2(4) 1_555 1_555 1_555
O3 O1 O2 63.3(5) 1_555 1_555 4_656
O3 O1 Ga2 44.4(4) 1_555 1_555 3_454
O3 O1 Ga1 83.4(5) 1_555 1_555 1_555
O3 O1 O3 55.3(5) 2_555 1_555 1_555
O3 O1 O2 82.9(4) 2_555 1_555 2_655
O3 O1 O4 100.6(6) 2_555 1_555 1_555
O3 O1 O2 92.7(6) 2_555 1_555 4_656
O3 O1 Ga2 44.0(4) 2_555 1_555 3_454
O3 O1 Ga1 134.6(8) 2_555 1_555 1_555
O4 O1 O3 142.0(6) 4_656 1_555 2_555
O4 O1 O3 118.7(7) 4_656 1_555 1_555
O4 O1 O2 95.0(5) 4_656 1_555 2_655
O4 O1 O4 89.6(5) 4_656 1_555 1_555
O4 O1 O2 58.9(5) 4_656 1_555 4_656
O4 O1 Ga2 102.7(6) 4_656 1_555 3_454
O4 O1 Ga1 42.5(3) 4_656 1_555 1_555
O1 O1 O4 82.5(4) 2_655 1_555 4_656
O1 O1 O3 127.3(6) 2_655 1_555 2_555
O1 O1 O3 141.1(4) 2_655 1_555 1_555
O1 O1 O2 61.7(5) 2_655 1_555 2_655
O1 O1 O4 107.5(5) 2_655 1_555 1_555
O1 O1 O2 139.6(4) 2_655 1_555 4_656
O1 O1 Ga2 168.9(7) 2_655 1_555 3_454
O1 O1 Ga1 96.2(4) 2_655 1_555 1_555
O2 O1 O1 57.2(4) 1_555 1_555 2_655
O2 O1 O4 57.9(3) 1_555 1_555 4_656
O2 O1 O3 154.8(5) 1_555 1_555 2_555
O2 O1 O3 104.4(5) 1_555 1_555 1_555
O2 O1 O2 114.9(5) 1_555 1_555 2_655
O2 O1 O4 58.2(4) 1_555 1_555 1_555
O2 O1 O2 89.6(5) 1_555 1_555 4_656
O2 O1 Ga2 133.8(7) 1_555 1_555 3_454
O2 O1 Ga1 41.9(3) 1_555 1_555 1_555
O2 O1 O2 141.0(5) 3_454 1_555 1_555
O2 O1 O1 129.9(6) 3_454 1_555 2_655
O2 O1 O4 83.7(4) 3_454 1_555 4_656
O2 O1 O3 59.4(3) 3_454 1_555 2_555
O2 O1 O3 86.9(5) 3_454 1_555 1_555
O2 O1 O2 71.9(5) 3_454 1_555 2_655
O2 O1 O4 120.3(7) 3_454 1_555 1_555
O2 O1 O2 61.9(5) 3_454 1_555 4_656
O2 O1 Ga2 42.5(3) 3_454 1_555 3_454
O2 O1 Ga1 105.1(6) 3_454 1_555 1_555
C1 O1 O2 107.9(7) 1_555 1_555 3_454
C1 O1 O2 81.3(5) 1_555 1_555 1_555
C1 O1 O1 122.2(5) 1_555 1_555 2_655
C1 O1 O4 109.5(6) 1_555 1_555 4_656
C1 O1 O3 76.6(5) 1_555 1_555 2_555
C1 O1 O3 23.6(4) 1_555 1_555 1_555
C1 O1 O2 155.4(5) 1_555 1_555 2_655
C1 O1 O4 24.0(4) 1_555 1_555 1_555
C1 O1 O2 67.1(6) 1_555 1_555 4_656
C1 O1 Ga2 65.8(6) 1_555 1_555 3_454
C1 O1 Ga1 68.1(5) 1_555 1_555 1_555
Ga2 O2 Ga1 94.1(6) 1_555 1_555 1_555
O1 O2 Ga2 48.3(4) 4_656 1_555 1_555
O1 O2 Ga1 48.1(4) 4_656 1_555 1_555
O4 O2 O1 65.2(5) 1_555 1_555 4_656
O4 O2 Ga2 108.0(7) 1_555 1_555 1_555
O4 O2 Ga1 45.9(4) 1_555 1_555 1_555
O1 O2 O4 109.1(5) 2_655 1_555 1_555
O1 O2 O1 143.1(5) 2_655 1_555 4_656
O1 O2 Ga2 139.4(6) 2_655 1_555 1_555
O1 O2 Ga1 100.2(4) 2_655 1_555 1_555
O4 O2 O1 85.9(5) 4_656 1_555 2_655
O4 O2 O4 89.9(5) 4_656 1_555 1_555
O4 O2 O1 58.4(5) 4_656 1_555 4_656
O4 O2 Ga2 78.4(4) 4_656 1_555 1_555
O4 O2 Ga1 44.1(4) 4_656 1_555 1_555
O3 O2 O4 44.5(3) 4_656 1_555 4_656
O3 O2 O1 101.4(5) 4_656 1_555 2_655
O3 O2 O4 122.5(7) 4_656 1_555 1_555
O3 O2 O1 61.2(5) 4_656 1_555 4_656
O3 O2 Ga2 43.3(3) 4_656 1_555 1_555
O3 O2 Ga1 82.1(5) 4_656 1_555 1_555
Ow1 O2 O3 146.8(4) 1_655 1_555 4_656
Ow1 O2 O4 153.5(7) 1_655 1_555 4_656
Ow1 O2 O1 106.6(5) 1_655 1_555 2_655
Ow1 O2 O4 64.0(3) 1_655 1_555 1_555
Ow1 O2 O1 102.9(5) 1_655 1_555 4_656
Ow1 O2 Ga2 103.8(4) 1_655 1_555 1_555
Ow1 O2 Ga1 109.7(5) 1_655 1_555 1_555
O2 O2 Ow1 60.0(3) 2_756 1_555 1_655
O2 O2 O3 87.0(3) 2_756 1_555 4_656
O2 O2 O4 117.4(6) 2_756 1_555 4_656
O2 O2 O1 151.7(8) 2_756 1_555 2_655
O2 O2 O4 87.9(7) 2_756 1_555 1_555
O2 O2 O1 64.3(5) 2_756 1_555 4_656
O2 O2 Ga2 43.9(3) 2_756 1_555 1_555
O2 O2 Ga1 107.7(9) 2_756 1_555 1_555
O1 O2 O2 143.1(9) 1_555 1_555 2_756
O1 O2 Ow1 104.6(4) 1_555 1_555 1_655
O1 O2 O3 104.5(4) 1_555 1_555 4_656
O1 O2 O4 60.5(3) 1_555 1_555 4_656
O1 O2 O1 61.1(5) 1_555 1_555 2_655
O1 O2 O4 56.2(4) 1_555 1_555 1_555
O1 O2 O1 90.4(5) 1_555 1_555 4_656
O1 O2 Ga2 134.1(6) 1_555 1_555 1_555
O1 O2 Ga1 42.2(3) 1_555 1_555 1_555
O1 O2 O1 159.0(5) 3_655 1_555 1_555
O1 O2 O2 53.8(4) 3_655 1_555 2_756
O1 O2 Ow1 95.7(3) 3_655 1_555 1_655
O1 O2 O3 58.2(4) 3_655 1_555 4_656
O1 O2 O4 102.7(4) 3_655 1_555 4_656
O1 O2 O1 108.1(5) 3_655 1_555 2_655
O1 O2 O4 141.4(6) 3_655 1_555 1_555
O1 O2 O1 90.4(5) 3_655 1_555 4_656
O1 O2 Ga2 42.1(3) 3_655 1_555 1_555
O1 O2 Ga1 134.5(5) 3_655 1_555 1_555
Ga2 O3 C1 129.2(13) 3_454 1_555 1_555
O4 O3 Ga2 98.1(6) 1_555 1_555 3_454
O4 O3 C1 31.1(11) 1_555 1_555 1_555
C2 O3 O4 64.1(6) 1_555 1_555 1_555
C2 O3 Ga2 162.1(8) 1_555 1_555 3_454
C2 O3 C1 33.1(11) 1_555 1_555 1_555
O3 O3 C2 139.4(7) 2_555 1_555 1_555
O3 O3 O4 124.8(11) 2_555 1_555 1_555
O3 O3 Ga2 48.3(3) 2_555 1_555 3_454
O3 O3 C1 143(2) 2_555 1_555 1_555
O1 O3 O3 62.7(6) 1_555 1_555 2_555
O1 O3 C2 119.2(8) 1_555 1_555 1_555
O1 O3 O4 63.5(6) 1_555 1_555 1_555
O1 O3 Ga2 45.0(4) 1_555 1_555 3_454
O1 O3 C1 91.3(15) 1_555 1_555 1_555
O1 O3 O1 89.7(6) 2_555 1_555 1_555
O1 O3 O3 62.0(5) 2_555 1_555 2_555
O1 O3 C2 148.9(10) 2_555 1_555 1_555
O1 O3 O4 128.9(6) 2_555 1_555 1_555
O1 O3 Ga2 44.6(4) 2_555 1_555 3_454
O1 O3 C1 149.5(13) 2_555 1_555 1_555
O2 O3 O1 62.4(4) 4_656 1_555 2_555
O2 O3 O1 55.5(5) 4_656 1_555 1_555
O2 O3 O3 92.4(3) 4_656 1_555 2_555
O2 O3 C2 123.1(5) 4_656 1_555 1_555
O2 O3 O4 66.7(4) 4_656 1_555 1_555
O2 O3 Ga2 44.3(3) 4_656 1_555 3_454
O2 O3 C1 93.6(10) 4_656 1_555 1_555
C3 O3 O2 150.1(4) 1_555 1_555 4_656
C3 O3 O1 142.5(7) 1_555 1_555 2_555
C3 O3 O1 122.8(8) 1_555 1_555 1_555
C3 O3 O3 113.5(5) 1_555 1_555 2_555
C3 O3 C2 27.6(5) 1_555 1_555 1_555
C3 O3 O4 85.7(5) 1_555 1_555 1_555
C3 O3 Ga2 159.5(9) 1_555 1_555 3_454
C3 O3 C1 56.9(10) 1_555 1_555 1_555
Ga1 O4 C1 133.9(10) 1_555 1_555 1_555
O3 O4 Ga1 103.8(5) 1_555 1_555 1_555
O3 O4 C1 30.3(8) 1_555 1_555 1_555
C2 O4 O3 62.5(6) 1_555 1_555 1_555
C2 O4 Ga1 166.1(7) 1_555 1_555 1_555
C2 O4 C1 32.3(8) 1_555 1_555 1_555
O1 O4 C2 123.5(5) 1_555 1_555 1_555
O1 O4 O3 70.2(6) 1_555 1_555 1_555
O1 O4 Ga1 47.6(4) 1_555 1_555 1_555
O1 O4 C1 97.0(11) 1_555 1_555 1_555
O2 O4 O1 65.6(5) 1_555 1_555 1_555
O2 O4 C2 145.6(8) 1_555 1_555 1_555
O2 O4 O3 135.7(8) 1_555 1_555 1_555
O2 O4 Ga1 45.9(4) 1_555 1_555 1_555
O2 O4 C1 155.3(16) 1_555 1_555 1_555
O2 O4 O2 90.1(5) 4_656 1_555 1_555
O2 O4 O1 57.4(5) 4_656 1_555 1_555
O2 O4 C2 123.5(8) 4_656 1_555 1_555
O2 O4 O3 68.8(5) 4_656 1_555 1_555
O2 O4 Ga1 44.1(4) 4_656 1_555 1_555
O2 O4 C1 94.9(10) 4_656 1_555 1_555
O1 O4 O2 61.6(3) 4_656 1_555 4_656
O1 O4 O2 55.8(5) 4_656 1_555 1_555
O1 O4 O1 90.4(5) 4_656 1_555 1_555
O1 O4 C2 143.8(8) 4_656 1_555 1_555
O1 O4 O3 129.4(6) 4_656 1_555 1_555
O1 O4 Ga1 42.9(3) 4_656 1_555 1_555
O1 O4 C1 145.8(16) 4_656 1_555 1_555
C2 O4 O1 119.6(6) 2_656 1_555 4_656
C2 O4 O2 133.3(9) 2_656 1_555 4_656
C2 O4 O2 131.4(6) 2_656 1_555 1_555
C2 O4 O1 149.9(5) 2_656 1_555 1_555
C2 O4 C2 27.3(5) 2_656 1_555 1_555
C2 O4 O3 87.4(7) 2_656 1_555 1_555
C2 O4 Ga1 162.4(6) 2_656 1_555 1_555
C2 O4 C1 57.6(9) 2_656 1_555 1_555
C1 O4 C2 29.5(5) 2_656 1_555 2_656
C1 O4 O1 90.7(5) 2_656 1_555 4_656
C1 O4 O2 116.1(8) 2_656 1_555 4_656
C1 O4 O2 121.7(5) 2_656 1_555 1_555
C1 O4 O1 171.4(8) 2_656 1_555 1_555
C1 O4 C2 53.8(6) 2_656 1_555 1_555
C1 O4 O3 102.6(8) 2_656 1_555 1_555
C1 O4 Ga1 133.0(6) 2_656 1_555 1_555
C1 O4 C1 77.4(12) 2_656 1_555 1_555
Ow1 O4 C1 79.6(5) 1_655 1_555 2_656
Ow1 O4 C2 73.0(6) 1_655 1_555 2_656
Ow1 O4 O1 94.7(5) 1_655 1_555 4_656
Ow1 O4 O2 150.1(7) 1_655 1_555 4_656
Ow1 O4 O2 60.5(5) 1_655 1_555 1_555
Ow1 O4 O1 108.8(7) 1_655 1_555 1_555
Ow1 O4 C2 86.4(7) 1_655 1_555 1_555
Ow1 O4 O3 135.5(7) 1_655 1_555 1_555
Ow1 O4 Ga1 106.2(7) 1_655 1_555 1_555
Ow1 O4 C1 114.0(11) 1_655 1_555 1_555
O4 O4 Ow1 102.5(4) 2_656 1_555 1_655
O4 O4 C1 24.4(5) 2_656 1_555 2_656
O4 O4 C2 47.9(5) 2_656 1_555 2_656
O4 O4 O1 80.6(4) 2_656 1_555 4_656
O4 O4 O2 91.8(6) 2_656 1_555 4_656
O4 O4 O2 128.5(4) 2_656 1_555 1_555
O4 O4 O1 148.0(7) 2_656 1_555 1_555
O4 O4 C2 64.0(6) 2_656 1_555 1_555
O4 O4 O3 91.9(9) 2_656 1_555 1_555
O4 O4 Ga1 117.1(5) 2_656 1_555 1_555
O4 O4 C1 75.6(14) 2_656 1_555 1_555
Ga2 O4 O4 111.6(7) 3_454 1_555 2_656
Ga2 O4 Ow1 145.0(6) 3_454 1_555 1_655
Ga2 O4 C1 132.2(7) 3_454 1_555 2_656
Ga2 O4 C2 125.5(6) 3_454 1_555 2_656
Ga2 O4 O1 98.4(3) 3_454 1_555 4_656
Ga2 O4 O2 39.0(2) 3_454 1_555 4_656
Ga2 O4 O2 101.5(4) 3_454 1_555 1_555
Ga2 O4 O1 39.2(3) 3_454 1_555 1_555
Ga2 O4 C2 101.1(5) 3_454 1_555 1_555
Ga2 O4 O3 38.7(4) 3_454 1_555 1_555
Ga2 O4 Ga1 65.2(3) 3_454 1_555 1_555
Ga2 O4 C1 68.9(8) 3_454 1_555 1_555
O4 C1 O3 118.6(17) 1_555 1_555 1_555
C2 C1 O4 121.0(13) 1_555 1_555 1_555
C2 C1 O3 120.3(17) 1_555 1_555 1_555
C3 C1 C2 29.2(8) 1_555 1_555 1_555
C3 C1 O4 136.2(15) 1_555 1_555 1_555
C3 C1 O3 98.1(11) 1_555 1_555 1_555
C2 C1 C3 56.4(6) 2_656 1_555 1_555
C2 C1 C2 27.8(5) 2_656 1_555 1_555
C2 C1 O4 96.9(10) 2_656 1_555 1_555
C2 C1 O3 143.1(18) 2_656 1_555 1_555
Ga2 C1 C2 168.6(14) 3_454 1_555 2_656
Ga2 C1 C3 126.3(7) 3_454 1_555 1_555
Ga2 C1 C2 151.7(12) 3_454 1_555 1_555
Ga2 C1 O4 87.0(10) 3_454 1_555 1_555
Ga2 C1 O3 31.5(9) 3_454 1_555 1_555
C1 C1 Ga2 142.5(8) 2_656 1_555 3_454
C1 C1 C2 30.4(6) 2_656 1_555 2_656
C1 C1 C3 86.2(6) 2_656 1_555 1_555
C1 C1 C2 56.9(9) 2_656 1_555 1_555
C1 C1 O4 77.9(9) 2_656 1_555 1_555
C1 C1 O3 144(2) 2_656 1_555 1_555
O4 C1 C1 24.7(6) 2_656 1_555 2_656
O4 C1 Ga2 119.2(7) 2_656 1_555 3_454
O4 C1 C2 51.6(7) 2_656 1_555 2_656
O4 C1 C3 101.5(9) 2_656 1_555 1_555
O4 C1 C2 73.6(11) 2_656 1_555 1_555
O4 C1 O4 80.0(13) 2_656 1_555 1_555
O4 C1 O3 121.6(18) 2_656 1_555 1_555
Ga1 C1 O4 92.1(5) 1_555 1_555 2_656
Ga1 C1 C1 99.5(4) 1_555 1_555 2_656
Ga1 C1 Ga2 59.0(4) 1_555 1_555 3_454
Ga1 C1 C2 123.8(7) 1_555 1_555 2_656
Ga1 C1 C3 156.8(13) 1_555 1_555 1_555
Ga1 C1 C2 149.2(11) 1_555 1_555 1_555
Ga1 C1 O4 28.3(7) 1_555 1_555 1_555
Ga1 C1 O3 90.5(11) 1_555 1_555 1_555
O1 C1 Ga1 37.9(3) 1_555 1_555 1_555
O1 C1 O4 128.9(6) 1_555 1_555 2_656
O1 C1 C1 136.4(8) 1_555 1_555 2_656
O1 C1 Ga2 38.5(3) 1_555 1_555 3_454
O1 C1 C2 151.0(11) 1_555 1_555 2_656
O1 C1 C3 128.8(11) 1_555 1_555 1_555
O1 C1 C2 152.5(17) 1_555 1_555 1_555
O1 C1 O4 59.0(11) 1_555 1_555 1_555
O1 C1 O3 65.2(13) 1_555 1_555 1_555
C2 C2 C3 119.1(8) 2_656 1_555 1_555
C1 C2 C2 121.0(8) 1_555 1_555 2_656
C1 C2 C3 117.9(14) 1_555 1_555 1_555
C3 C2 C1 150.5(11) 2_656 1_555 1_555
C3 C2 C2 30.4(6) 2_656 1_555 2_656
C3 C2 C3 88.8(12) 2_656 1_555 1_555
C4 C2 C3 59.7(6) 1_555 1_555 2_656
C4 C2 C1 146.4(13) 1_555 1_555 1_555
C4 C2 C2 90.1(4) 1_555 1_555 2_656
C4 C2 C3 29.2(8) 1_555 1_555 1_555
O3 C2 C4 126.6(7) 1_555 1_555 1_555
O3 C2 C3 171.4(13) 1_555 1_555 2_656
O3 C2 C1 26.7(8) 1_555 1_555 1_555
O3 C2 C2 142.9(7) 1_555 1_555 2_656
O3 C2 C3 97.9(9) 1_555 1_555 1_555
O4 C2 O3 53.4(5) 1_555 1_555 1_555
O4 C2 C4 151.2(14) 1_555 1_555 1_555
O4 C2 C3 124.9(8) 1_555 1_555 2_656
O4 C2 C1 26.8(8) 1_555 1_555 1_555
O4 C2 C2 97.9(11) 1_555 1_555 2_656
O4 C2 C3 132.6(16) 1_555 1_555 1_555
C1 C2 O4 74.6(7) 2_656 1_555 1_555
C1 C2 O3 111.9(8) 2_656 1_555 1_555
C1 C2 C4 120.3(8) 2_656 1_555 1_555
C1 C2 C3 60.9(6) 2_656 1_555 2_656
C1 C2 C1 92.6(13) 2_656 1_555 1_555
C1 C2 C2 31.2(7) 2_656 1_555 2_656
C1 C2 C3 149.4(13) 2_656 1_555 1_555
C4 C2 C1 90.8(6) 2_656 1_555 2_656
C4 C2 O4 145.6(10) 2_656 1_555 1_555
C4 C2 O3 156.2(8) 2_656 1_555 1_555
C4 C2 C4 29.8(5) 2_656 1_555 1_555
C4 C2 C3 29.9(5) 2_656 1_555 2_656
C4 C2 C1 167.9(19) 2_656 1_555 1_555
C4 C2 C2 60.3(4) 2_656 1_555 2_656
C4 C2 C3 58.9(9) 2_656 1_555 1_555
O4 C2 C4 110.0(7) 2_656 1_555 2_656
O4 C2 C1 25.5(5) 2_656 1_555 2_656
O4 C2 O4 68.1(8) 2_656 1_555 1_555
O4 C2 O3 89.9(7) 2_656 1_555 1_555
O4 C2 C4 136.1(9) 2_656 1_555 1_555
O4 C2 C3 81.9(7) 2_656 1_555 2_656
O4 C2 C1 76.9(11) 2_656 1_555 1_555
O4 C2 C2 54.9(10) 2_656 1_555 2_656
O4 C2 C3 157.8(19) 2_656 1_555 1_555
C4 C3 C2 121.9(14) 1_555 1_555 1_555
C2 C3 C4 91.5(10) 2_656 1_555 1_555
C2 C3 C2 30.4(6) 2_656 1_555 1_555
C4 C3 C2 61.0(7) 2_656 1_555 2_656
C4 C3 C4 30.6(6) 2_656 1_555 1_555
C4 C3 C2 91.4(10) 2_656 1_555 1_555
C5 C3 C4 59.4(7) 1_555 1_555 2_656
C5 C3 C2 120.4(8) 1_555 1_555 2_656
C5 C3 C4 28.8(8) 1_555 1_555 1_555
C5 C3 C2 150.7(12) 1_555 1_555 1_555
C1 C3 C5 174.2(14) 1_555 1_555 1_555
C1 C3 C4 123.3(8) 1_555 1_555 2_656
C1 C3 C2 62.6(7) 1_555 1_555 2_656
C1 C3 C4 153.9(10) 1_555 1_555 1_555
C1 C3 C2 32.9(9) 1_555 1_555 1_555
C3 C3 C1 93.0(5) 2_656 1_555 1_555
C3 C3 C5 90.0(5) 2_656 1_555 1_555
C3 C3 C4 30.6(6) 2_656 1_555 2_656
C3 C3 C2 30.4(6) 2_656 1_555 2_656
C3 C3 C4 61.1(8) 2_656 1_555 1_555
C3 C3 C2 60.8(8) 2_656 1_555 1_555
O3 C3 C3 115.1(4) 1_555 1_555 2_656
O3 C3 C1 25.0(4) 1_555 1_555 1_555
O3 C3 C5 154.0(7) 1_555 1_555 1_555
O3 C3 C4 145.6(8) 1_555 1_555 2_656
O3 C3 C2 85.0(7) 1_555 1_555 2_656
O3 C3 C4 171.8(18) 1_555 1_555 1_555
O3 C3 C2 54.6(8) 1_555 1_555 1_555
C5 C4 C4 118.7(8) 1_555 1_555 2_656
C3 C4 C5 122.3(13) 1_555 1_555 1_555
C3 C4 C4 118.7(7) 1_555 1_555 2_656
C5 C4 C3 149.3(11) 2_656 1_555 1_555
C5 C4 C5 88.1(13) 2_656 1_555 1_555
C5 C4 C4 30.7(6) 2_656 1_555 2_656
C3 C4 C5 61.3(6) 2_656 1_555 2_656
C3 C4 C3 88.2(13) 2_656 1_555 1_555
C3 C4 C5 149.4(12) 2_656 1_555 1_555
C3 C4 C4 30.7(6) 2_656 1_555 2_656
C2 C4 C3 59.3(6) 1_555 1_555 2_656
C2 C4 C5 120.6(7) 1_555 1_555 2_656
C2 C4 C3 29.0(8) 1_555 1_555 1_555
C2 C4 C5 151.2(11) 1_555 1_555 1_555
C2 C4 C4 89.9(4) 1_555 1_555 2_656
C6 C4 C2 179.6(14) 1_555 1_555 1_555
C6 C4 C3 120.5(8) 1_555 1_555 2_656
C6 C4 C5 59.3(6) 1_555 1_555 2_656
C6 C4 C3 151.2(11) 1_555 1_555 1_555
C6 C4 C5 28.9(8) 1_555 1_555 1_555
C6 C4 C4 89.9(4) 1_555 1_555 2_656
C2 C4 C6 150.2(7) 2_656 1_555 1_555
C2 C4 C2 29.7(5) 2_656 1_555 1_555
C2 C4 C3 29.7(5) 2_656 1_555 2_656
C2 C4 C5 90.9(6) 2_656 1_555 2_656
C2 C4 C3 58.6(9) 2_656 1_555 1_555
C2 C4 C5 177.9(14) 2_656 1_555 1_555
C2 C4 C4 60.3(4) 2_656 1_555 2_656
C6 C4 C2 120.7(6) 2_656 1_555 2_656
C6 C4 C6 29.6(5) 2_656 1_555 1_555
C6 C4 C2 150.3(6) 2_656 1_555 1_555
C6 C4 C3 91.1(6) 2_656 1_555 2_656
C6 C4 C5 29.8(5) 2_656 1_555 2_656
C6 C4 C3 176.0(14) 2_656 1_555 1_555
C6 C4 C5 58.3(9) 2_656 1_555 1_555
C6 C4 C4 60.4(4) 2_656 1_555 2_656
C6 C5 C4 122.2(14) 1_555 1_555 1_555
C6 C5 C6 30.6(6) 2_656 1_555 1_555
C6 C5 C4 91.9(10) 2_656 1_555 1_555
C4 C5 C6 61.4(7) 2_656 1_555 2_656
C4 C5 C6 91.8(10) 2_656 1_555 1_555
C4 C5 C4 30.6(6) 2_656 1_555 1_555
C3 C5 C4 59.4(7) 1_555 1_555 2_656
C3 C5 C6 120.7(8) 1_555 1_555 2_656
C3 C5 C6 151.1(12) 1_555 1_555 1_555
C3 C5 C4 28.9(8) 1_555 1_555 1_555
C5 C5 C3 90.0(5) 2_656 1_555 1_555
C5 C5 C4 30.6(6) 2_656 1_555 2_656
C5 C5 C6 30.7(5) 2_656 1_555 2_656
C5 C5 C6 61.1(8) 2_656 1_555 1_555
C5 C5 C4 61.2(8) 2_656 1_555 1_555
C5 C6 C6 118.6(7) 1_555 1_555 2_656
C5 C6 C5 88.1(12) 2_656 1_555 1_555
C5 C6 C6 30.8(6) 2_656 1_555 2_656
C4 C6 C5 59.4(6) 1_555 1_555 2_656
C4 C6 C5 28.8(8) 1_555 1_555 1_555
C4 C6 C6 90.0(4) 1_555 1_555 2_656
C4 C6 C4 29.7(5) 2_656 1_555 1_555
C4 C6 C5 29.7(5) 2_656 1_555 2_656
C4 C6 C5 58.4(9) 2_656 1_555 1_555
C4 C6 C6 60.4(4) 2_656 1_555 2_656
O2 Ow1 O2 60.1(5) 1_455 1_555 2_656
O4 Ow1 O2 83.4(5) 2_656 1_555 1_455
O4 Ow1 O2 55.5(4) 2_656 1_555 2_656
O4 Ow1 O4 133.7(8) 1_455 1_555 2_656
O4 Ow1 O2 55.5(4) 1_455 1_555 1_455
O4 Ow1 O2 83.4(5) 1_455 1_555 2_656

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 4.00500 5017.25362 4926.00000 0.00020
2 4.02000 5008.85506 4999.00000 0.00020
3 4.03500 5000.59108 4986.00000 0.00020
4 4.05000 4992.45955 5027.00000 0.00020
5 4.06500 4984.45836 4994.00000 0.00020
6 4.08000 4976.58542 4942.00000 0.00020
7 4.09500 4968.83868 4920.00000 0.00020
8 4.11000 4961.21610 5011.00000 0.00020
9 4.12500 4953.71568 5075.00000 0.00020
10 4.14000 4946.33543 4986.00000 0.00020
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1900 32.49000 2087.23682 2262.00000 0.00044
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1913 32.68500 2539.45732 2843.00000 0.00035
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1916 32.73000 2581.66040 2937.00000 0.00034
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1921 32.80500 1761.19524 1848.00000 0.00054
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1930 32.94000 1729.39028 1654.00000 0.00060
1931 32.95500 1752.79739 1655.00000 0.00060
1932 32.97000 1748.48561 1634.00000 0.00061
1933 32.98500 1714.69639 1621.00000 0.00062
1934 33.00000 1657.27449 1599.00000 0.00063
1935 33.01500 1586.97122 1483.00000 0.00067
1936 33.03000 1514.68410 1537.00000 0.00065
1937 33.04500 1448.61489 1465.00000 0.00068
1938 33.06000 1393.75986 1436.00000 0.00070
1939 33.07500 1352.41281 1361.00000 0.00073
1940 33.09000 1325.00152 1348.00000 0.00074
1941 33.10500 1311.03617 1290.00000 0.00078
1942 33.12000 1310.12739 1364.00000 0.00073
1943 33.13500 1322.76809 1291.00000 0.00077
1944 33.15000 1350.76787 1380.00000 0.00072
1945 33.16500 1397.51031 1394.00000 0.00072
1946 33.18000 1467.45822 1522.00000 0.00066
1947 33.19500 1565.24822 1547.00000 0.00065
1948 33.21000 1694.14414 1778.00000 0.00056
1949 33.22500 1854.07589 1873.00000 0.00053
1950 33.24000 2039.67088 2298.00000 0.00044
1951 33.25500 2238.92697 2657.00000 0.00038
1952 33.27000 2432.99336 3006.00000 0.00033
1953 33.28500 2597.36883 3401.00000 0.00029
1954 33.30000 2705.04544 3478.00000 0.00029
1955 33.31500 2732.89411 3657.00000 0.00027
1956 33.33000 2671.69540 3397.00000 0.00029
1957 33.34500 2533.94612 3155.00000 0.00032
1958 33.36000 2349.77818 2850.00000 0.00035
1959 33.37500 2153.28230 2330.00000 0.00043
1960 33.39000 1971.69405 2041.00000 0.00049
1961 33.40500 1821.93652 1843.00000 0.00054
1962 33.42000 1710.84662 1734.00000 0.00058
1963 33.43500 1637.41556 1618.00000 0.00062
1964 33.45000 1594.89537 1582.00000 0.00063
1965 33.46500 1573.51249 1533.00000 0.00065
1966 33.48000 1563.04755 1536.00000 0.00065
1967 33.49500 1555.25655 1542.00000 0.00065
1968 33.51000 1545.88474 1559.00000 0.00064
1969 33.52500 1535.04435 1518.00000 0.00066
1970 33.54000 1525.14776 1469.00000 0.00068
1971 33.55500 1518.07221 1529.00000 0.00065
1972 33.57000 1513.58139 1477.00000 0.00068
1973 33.58500 1509.14405 1505.00000 0.00066
1974 33.60000 1500.61006 1363.00000 0.00073
1975 33.61500 1483.65760 1422.00000 0.00070
1976 33.63000 1455.92419 1318.00000 0.00076
1977 33.64500 1418.60455 1332.00000 0.00075
1978 33.66000 1375.83046 1304.00000 0.00077
1979 33.67500 1332.41735 1293.00000 0.00077
1980 33.69000 1292.20569 1243.00000 0.00080
1981 33.70500 1257.56328 1198.00000 0.00083
1982 33.72000 1229.49085 1249.00000 0.00080
1983 33.73500 1207.90479 1210.00000 0.00083
1984 33.75000 1191.99749 1197.00000 0.00084
1985 33.76500 1180.61080 1142.00000 0.00088
1986 33.78000 1172.54793 1161.00000 0.00086
1987 33.79500 1166.77370 1142.00000 0.00088
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4323 68.83500 899.90506 1019.00000 0.00098
4324 68.85000 866.90611 967.00000 0.00103
4325 68.86500 835.92615 943.00000 0.00106
4326 68.88000 807.82731 891.00000 0.00112
4327 68.89500 783.18101 860.00000 0.00116
4328 68.91000 762.31250 826.00000 0.00121
4329 68.92500 745.36512 800.00000 0.00125
4330 68.94000 732.35449 764.00000 0.00131
4331 68.95500 723.20531 766.00000 0.00131
4332 68.97000 717.78952 737.00000 0.00136
4333 68.98500 715.97463 737.00000 0.00136
4334 69.00000 717.67706 691.00000 0.00145
4335 69.01500 722.89763 736.00000 0.00136
4336 69.03000 731.69954 739.00000 0.00135
4337 69.04500 744.15671 789.00000 0.00127
4338 69.06000 760.27057 762.00000 0.00131
4339 69.07500 779.89173 752.00000 0.00133
4340 69.09000 802.66426 799.00000 0.00125
4341 69.10500 828.00767 791.00000 0.00126
4342 69.12000 855.14255 878.00000 0.00114
4343 69.13500 883.15271 854.00000 0.00117
4344 69.15000 911.02584 944.00000 0.00106
4345 69.16500 937.63080 992.00000 0.00101
4346 69.18000 961.64314 1086.00000 0.00092
4347 69.19500 981.50302 1089.00000 0.00092
4348 69.21000 995.51025 1145.00000 0.00087
4349 69.22500 1002.10924 1191.00000 0.00084
4350 69.24000 1000.30084 1176.00000 0.00085
4351 69.25500 989.99914 1118.00000 0.00089
4352 69.27000 972.11531 1128.00000 0.00089
4353 69.28500 948.31619 1083.00000 0.00092
4354 69.30000 920.60746 1072.00000 0.00093
4355 69.31500 890.91987 981.00000 0.00102
4356 69.33000 860.85149 911.00000 0.00110
4357 69.34500 831.57790 842.00000 0.00119
4358 69.36000 803.85792 803.00000 0.00125
4359 69.37500 778.10960 793.00000 0.00126
4360 69.39000 754.52077 770.00000 0.00130
4361 69.40500 733.15498 710.00000 0.00141
4362 69.42000 714.01405 702.00000 0.00142
4363 69.43500 697.04825 663.00000 0.00151
4364 69.45000 682.14328 646.00000 0.00155
4365 69.46500 669.11465 628.00000 0.00159
4366 69.48000 657.73548 629.00000 0.00159
4367 69.49500 647.77929 569.00000 0.00176
4368 69.51000 639.06250 619.00000 0.00162
4369 69.52500 631.46623 613.00000 0.00163
4370 69.54000 624.93124 562.00000 0.00178
4371 69.55500 619.43515 618.00000 0.00162
4372 69.57000 614.96771 542.00000 0.00185
4373 69.58500 611.51287 604.00000 0.00166
4374 69.60000 609.03891 559.00000 0.00179
4375 69.61500 607.49321 565.00000 0.00177
4376 69.63000 606.79955 616.00000 0.00162
4377 69.64500 606.85649 586.00000 0.00171
4378 69.66000 607.53657 601.00000 0.00166
4379 69.67500 608.68678 605.00000 0.00165
4380 69.69000 610.13215 605.00000 0.00165
4381 69.70500 611.68711 621.00000 0.00161
4382 69.72000 613.15532 613.00000 0.00163
4383 69.73500 614.37005 625.00000 0.00160
4384 69.75000 615.23067 646.00000 0.00155
4385 69.76500 615.74241 653.00000 0.00153
4386 69.78000 616.03492 663.00000 0.00151
4387 69.79500 616.34755 628.00000 0.00159
4388 69.81000 616.98995 617.00000 0.00162
4389 69.82500 618.29754 625.00000 0.00160
4390 69.84000 620.59482 628.00000 0.00159
4391 69.85500 624.16755 674.00000 0.00148
4392 69.87000 629.23920 646.00000 0.00155
4393 69.88500 635.94822 651.00000 0.00154
4394 69.90000 644.32582 638.00000 0.00157
4395 69.91500 654.27575 643.00000 0.00156
4396 69.93000 665.55841 638.00000 0.00157
4397 69.94500 677.77984 707.00000 0.00141
4398 69.96000 690.38532 709.00000 0.00141
4399 69.97500 702.66516 738.00000 0.00136
4400 69.99000 713.77618 747.00000 0.00134
4401 70.00500 722.79801 728.00000 0.00137
4402 70.02000 728.84316 795.00000 0.00126
4403 70.03500 731.22236 748.00000 0.00134
4404 70.05000 729.61932 778.00000 0.00129
4405 70.06500 724.18974 767.00000 0.00130
4406 70.08000 715.50994 769.00000 0.00130
4407 70.09500 704.41752 736.00000 0.00136
4408 70.11000 691.82278 687.00000 0.00146
4409 70.12500 678.57233 680.00000 0.00147
4410 70.14000 665.38065 664.00000 0.00151
4411 70.15500 652.80934 657.00000 0.00152
4412 70.17000 641.26612 674.00000 0.00148
4413 70.18500 631.01748 638.00000 0.00157
4414 70.20000 622.20401 617.00000 0.00162
4415 70.21500 614.86065 634.00000 0.00158
4416 70.23000 608.94116 639.00000 0.00156
4417 70.24500 604.34531 638.00000 0.00157
4418 70.26000 600.94673 665.00000 0.00150
4419 70.27500 598.61850 604.00000 0.00166
4420 70.29000 597.25701 616.00000 0.00162
4421 70.30500 596.79321 598.00000 0.00167
4422 70.32000 597.19966 618.00000 0.00162
4423 70.33500 598.49876 588.00000 0.00170
4424 70.35000 600.76158 566.00000 0.00177
4425 70.36500 604.10394 600.00000 0.00167
4426 70.38000 608.67847 579.00000 0.00173
4427 70.39500 614.66246 575.00000 0.00174
4428 70.41000 622.24123 612.00000 0.00163
4429 70.42500 631.58806 589.00000 0.00170
4430 70.44000 642.84141 634.00000 0.00158
4431 70.45500 656.08048 638.00000 0.00157
4432 70.47000 671.29983 659.00000 0.00152
4433 70.48500 688.38344 705.00000 0.00142
4434 70.50000 707.07859 732.00000 0.00137
4435 70.51500 726.97163 788.00000 0.00127
4436 70.53000 747.47331 780.00000 0.00128
4437 70.54500 767.82938 818.00000 0.00122
4438 70.56000 787.18317 887.00000 0.00113
4439 70.57500 804.69214 877.00000 0.00114
4440 70.59000 819.64204 858.00000 0.00117
4441 70.60500 831.54579 878.00000 0.00114
4442 70.62000 840.11922 864.00000 0.00116
4443 70.63500 845.20305 886.00000 0.00113
4444 70.65000 846.71100 835.00000 0.00120
4445 70.66500 844.65532 835.00000 0.00120
4446 70.68000 839.20486 819.00000 0.00122
4447 70.69500 830.69084 824.00000 0.00121
4448 70.71000 819.53360 747.00000 0.00134
4449 70.72500 806.15046 748.00000 0.00134
4450 70.74000 790.92284 723.00000 0.00138
4451 70.75500 774.24039 731.00000 0.00137
4452 70.77000 756.56791 702.00000 0.00142
4453 70.78500 738.48402 669.00000 0.00149
4454 70.80000 720.61712 667.00000 0.00150
4455 70.81500 703.56267 652.00000 0.00153
4456 70.83000 687.83759 598.00000 0.00167
4457 70.84500 673.84958 637.00000 0.00157
4458 70.86000 661.90599 603.00000 0.00166
4459 70.87500 652.23286 637.00000 0.00157
4460 70.89000 644.99799 616.00000 0.00162
4461 70.90500 640.33255 609.00000 0.00164
4462 70.92000 638.34336 616.00000 0.00162
4463 70.93500 639.11824 619.00000 0.00162
4464 70.95000 642.72322 638.00000 0.00157
4465 70.96500 649.19136 632.00000 0.00158
4466 70.98000 658.50403 656.00000 0.00152
4467 70.99500 670.56654 676.00000 0.00148
4468 71.01000 685.18069 719.00000 0.00139
4469 71.02500 702.01756 722.00000 0.00139
4470 71.04000 720.59320 757.00000 0.00132
4471 71.05500 740.24987 786.00000 0.00127
4472 71.07000 760.14622 833.00000 0.00120
4473 71.08500 779.26370 836.00000 0.00120
4474 71.10000 796.44352 849.00000 0.00118
4475 71.11500 810.47683 867.00000 0.00115
4476 71.13000 820.26828 877.00000 0.00114
4477 71.14500 825.06814 839.00000 0.00119
4478 71.16000 824.67817 908.00000 0.00110
4479 71.17500 819.53162 839.00000 0.00119
4480 71.19000 810.58728 796.00000 0.00126
4481 71.20500 799.07802 834.00000 0.00120
4482 71.22000 786.25365 781.00000 0.00128
4483 71.23500 773.20410 758.00000 0.00132
4484 71.25000 760.77220 791.00000 0.00126
4485 71.26500 749.52267 721.00000 0.00139
4486 71.28000 739.73676 733.00000 0.00136
4487 71.29500 731.42115 673.00000 0.00149
4488 71.31000 724.33568 701.00000 0.00143
4489 71.32500 718.05151 721.00000 0.00139
4490 71.34000 712.04967 706.00000 0.00142
4491 71.35500 705.85325 687.00000 0.00146
4492 71.37000 699.15853 712.00000 0.00140
4493 71.38500 691.91422 744.00000 0.00134
4494 71.40000 684.31997 690.00000 0.00145
4495 71.41500 676.75918 682.00000 0.00147
4496 71.43000 669.71102 642.00000 0.00156
4497 71.44500 663.67817 700.00000 0.00143
4498 71.46000 659.14043 685.00000 0.00146
4499 71.47500 656.52592 671.00000 0.00149
4500 71.49000 656.18926 696.00000 0.00144
4501 71.50500 658.38923 705.00000 0.00142
4502 71.52000 663.28066 672.00000 0.00149
4503 71.53500 670.86928 670.00000 0.00149
4504 71.55000 681.01423 721.00000 0.00139
4505 71.56500 693.41081 701.00000 0.00143
4506 71.58000 707.58298 698.00000 0.00143
4507 71.59500 722.87956 682.00000 0.00147
4508 71.61000 738.47705 682.00000 0.00147
4509 71.62500 753.39957 698.00000 0.00143
4510 71.64000 766.57694 698.00000 0.00143
4511 71.65500 776.96144 718.00000 0.00139
4512 71.67000 783.69696 687.00000 0.00146
4513 71.68500 786.28734 734.00000 0.00136
4514 71.70000 784.68952 703.00000 0.00142
4515 71.71500 779.29395 735.00000 0.00136
4516 71.73000 770.81626 710.00000 0.00141
4517 71.74500 760.14963 725.00000 0.00138
4518 71.76000 748.21762 705.00000 0.00142
4519 71.77500 735.85410 716.00000 0.00140
4520 71.79000 723.72541 678.00000 0.00147
4521 71.80500 712.29758 722.00000 0.00139
4522 71.82000 701.84410 643.00000 0.00156
4523 71.83500 692.48882 705.00000 0.00142
4524 71.85000 684.27509 722.00000 0.00139
4525 71.86500 677.23756 678.00000 0.00147
4526 71.88000 671.44441 665.00000 0.00150
4527 71.89500 666.99342 635.00000 0.00157
4528 71.91000 663.97629 662.00000 0.00151
4529 71.92500 662.44302 655.00000 0.00153
4530 71.94000 662.35319 637.00000 0.00157
4531 71.95500 663.57550 631.00000 0.00158
4532 71.97000 665.88536 660.00000 0.00152
4533 71.98500 668.97434 615.00000 0.00163
4534 72.00000 672.48115 666.00000 0.00150
4535 72.01500 676.04886 647.00000 0.00155
4536 72.03000 679.39634 631.00000 0.00158
4537 72.04500 682.36918 650.00000 0.00154
4538 72.06000 684.93562 679.00000 0.00147
4539 72.07500 687.12627 654.00000 0.00153
4540 72.09000 688.95462 652.00000 0.00153
4541 72.10500 690.36427 673.00000 0.00149
4542 72.12000 691.22787 702.00000 0.00142
4543 72.13500 691.39712 671.00000 0.00149
4544 72.15000 690.77432 666.00000 0.00150
4545 72.16500 689.35722 685.00000 0.00146
4546 72.18000 687.22642 712.00000 0.00140
4547 72.19500 684.48544 689.00000 0.00145
4548 72.21000 681.19727 671.00000 0.00149
4549 72.22500 677.36076 675.00000 0.00148
4550 72.24000 672.94936 735.00000 0.00136
4551 72.25500 667.98097 707.00000 0.00141
4552 72.27000 662.59593 751.00000 0.00133
4553 72.28500 657.10513 682.00000 0.00147
4554 72.30000 651.95793 679.00000 0.00147
4555 72.31500 647.66058 721.00000 0.00139
4556 72.33000 644.68229 706.00000 0.00142
4557 72.34500 643.38168 703.00000 0.00142
4558 72.36000 643.96176 646.00000 0.00155
4559 72.37500 646.44680 674.00000 0.00148
4560 72.39000 650.67131 676.00000 0.00148
4561 72.40500 656.27582 675.00000 0.00148
4562 72.42000 662.70950 660.00000 0.00152
4563 72.43500 669.24818 674.00000 0.00148
4564 72.45000 675.04136 656.00000 0.00152
4565 72.46500 679.20082 723.00000 0.00138
4566 72.48000 680.93276 743.00000 0.00135
4567 72.49500 679.68059 676.00000 0.00148
4568 72.51000 675.22293 699.00000 0.00143
4569 72.52500 667.69443 693.00000 0.00144

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Ga2_3_Full.cif      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Ga2_3_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Ga2_3_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM003_Ga2_3_Full.cif      
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Ga2_3_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Ga2_3_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Ga2_3_Full.cif      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     205.78 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Ga2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Ga2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Ga2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Ga2_3_Full.cif      
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Ga2_3_Full.cif      
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT341_Ga2_3_Full.cif      
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;

# end Validation Reply Form
#--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_Ga18
_database_code_depnum_ccdc_archive 'CCDC 1981187'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C12 Ga O5'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C12 Ga O5'
_chemical_formula_weight         293.84
_cell_formula_units_Z            4
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0323
_pd_proc_ls_prof_wR_factor       0.0456
_pd_proc_ls_prof_wR_expected     0.0179
_refine_ls_R_I_factor            0.0188
_refine_ls_goodness_of_fit_all   2.54892


#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   17.0649(15)
_cell_length_b                   6.7215(3)
_cell_length_c                   10.0314(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.222(5)
_cell_angle_gamma                90
_cell_volume                     1032.21(11)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/C
_symmetry_space_group_name_Hall  '-P 2ybc'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 4 -0.0010(10) 0.9052(6) 0.2443(10) 1 1.24(16)
O1 O 4 -0.001(3) 0.663(4) 0.325(3) 1 1.24(16)
O2 O 4 -0.100(3) 1.017(4) 0.286(3) 1 1.24(16)
O3 O 4 -0.107(3) 1.357(4) 0.283(3) 1 1.24(16)
C1 C 4 -0.141(3) 1.184(7) 0.274(4) 1 1.24(16)
C13 C 4 -0.127(3) 0.863(9) 0.517(4) 1 1.24(16)
O4 O 4 -0.088(3) 0.690(4) 0.548(3) 1 1.24(16)
O5 O 4 -0.107(3) 1.037(5) 0.573(3) 1 1.24(16)
C2 C 4 -0.23774 1.17319 0.24952 1 1.24(16)
C3 C 4 -0.29487 1.31729 0.15205 1 1.24(16)
C4 C 4 -0.38503 1.29681 0.09174 1 1.24(16)
C5 C 4 -0.42128 1.13297 0.12731 1 1.24(16)
C6 C 4 -0.36756 0.98809 0.22571 1 1.24(16)
C7 C 4 -0.27418 1.00729 0.29303 1 1.24(16)
C8 C 4 -0.40746 0.82383 0.25651 1 1.24(16)
C9 C 4 -0.35725 0.67693 0.35333 1 1.24(16)
C10 C 4 -0.26687 0.69352 0.42316 1 1.24(16)
C12 C 4 -0.22352 0.85918 0.39927 1 1.24(16)

# 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
Ga1 O1 1.82(3) 1_555 1_555
Ga1 O1 1.87(3) 1_555 2_555
Ga1 O5 1.98(3) 1_555 4_576
Ga1 O4 1.98(3) 1_555 3_564
Ga1 O3 2.01(5) 1_555 2_545
Ga1 O2 2.06(5) 1_555 1_555
Ga1 C13 2.88(4) 1_555 4_576
Ga1 C1 2.92(6) 1_555 2_545
Ga1 C13 2.96(5) 1_555 3_564
Ga1 C1 3.15(6) 1_555 1_555
O1 Ga1 1.82(3) 1_555 1_555
O1 Ga1 1.87(3) 1_555 2_545
O1 O5 2.62(5) 1_555 4_576
O1 O2 2.63(7) 1_555 2_545
O1 O3 2.65(5) 1_555 1_545
O1 O4 2.70(4) 1_555 3_564
O1 O5 2.72(4) 1_555 3_564
O1 O4 2.80(4) 1_555 4_566
O1 O2 2.84(5) 1_555 1_555
O1 O3 2.84(7) 1_555 2_545
O1 C13 2.88(4) 1_555 3_564
O1 C1 3.00(8) 1_555 2_545
O1 O4 3.18(7) 1_555 1_555
O2 C1 1.30(6) 1_555 1_555
O2 Ga1 2.06(5) 1_555 1_555
O2 O3 2.29(4) 1_555 1_555
O2 C2 2.45(4) 1_555 1_555
O2 O1 2.63(7) 1_555 2_555
O2 C13 2.76(6) 1_555 1_555
O2 O1 2.84(5) 1_555 1_555
O2 O4 2.85(5) 1_555 3_564
O2 O5 2.94(5) 1_555 1_555
O2 C12 2.99(5) 1_555 1_555
O2 C7 3.00(5) 1_555 1_555
O2 O5 3.19(6) 1_555 4_576
O3 C1 1.28(6) 1_555 1_555
O3 Ga1 2.01(5) 1_555 2_555
O3 O5 2.23(5) 1_555 3_574
O3 O2 2.29(4) 1_555 1_555
O3 C2 2.43(4) 1_555 1_555
O3 O1 2.65(5) 1_555 1_565
O3 O1 2.84(7) 1_555 2_555
O3 C3 2.88(4) 1_555 1_555
O3 O4 3.02(5) 1_555 4_576
O3 C13 3.16(6) 1_555 3_574
C1 O3 1.28(6) 1_555 1_555
C1 O2 1.30(6) 1_555 1_555
C1 C2 1.56(5) 1_555 1_555
C1 C3 2.52(5) 1_555 1_555
C1 C7 2.65(6) 1_555 1_555
C1 Ga1 2.92(6) 1_555 2_555
C1 O5 2.97(6) 1_555 1_555
C1 O5 2.99(6) 1_555 3_574
C1 O1 3.00(8) 1_555 2_555
C1 C12 3.15(5) 1_555 1_555
C1 Ga1 3.15(6) 1_555 1_555
C1 C13 3.19(7) 1_555 1_555
C13 O5 1.27(6) 1_555 1_555
C13 O4 1.31(7) 1_555 1_555
C13 C12 1.55(4) 1_555 1_555
C13 C10 2.43(5) 1_555 1_555
C13 C7 2.71(4) 1_555 1_555
C13 O2 2.76(6) 1_555 1_555
C13 Ga1 2.88(4) 1_555 4_576
C13 O1 2.88(4) 1_555 3_565
C13 Ga1 2.96(5) 1_555 3_565
C13 O3 3.16(6) 1_555 3_575
C13 C1 3.19(7) 1_555 1_555
O4 C13 1.31(7) 1_555 1_555
O4 Ga1 1.98(3) 1_555 3_565
O4 O5 2.38(4) 1_555 1_555
O4 C12 2.41(3) 1_555 1_555
O4 O1 2.70(4) 1_555 3_565
O4 C10 2.74(4) 1_555 1_555
O4 O1 2.80(4) 1_555 4_566
O4 O2 2.85(5) 1_555 3_565
O4 O3 3.02(5) 1_555 4_576
O4 O1 3.18(7) 1_555 1_555
O5 C13 1.27(6) 1_555 1_555
O5 Ga1 1.98(3) 1_555 4_576
O5 O3 2.23(5) 1_555 3_575
O5 C12 2.32(3) 1_555 1_555
O5 O4 2.38(4) 1_555 1_555
O5 O1 2.62(5) 1_555 4_576
O5 O1 2.72(4) 1_555 3_565
O5 O2 2.94(5) 1_555 1_555
O5 C1 2.97(6) 1_555 1_555
O5 C1 2.99(6) 1_555 3_575
O5 C7 3.00(3) 1_555 1_555
O5 C2 3.16(3) 1_555 1_555
O5 O2 3.19(6) 1_555 4_576
C2 C3 1.41501 1_555 1_555
C2 C7 1.43544 1_555 1_555
C2 C1 1.56(5) 1_555 1_555
C2 O3 2.43(4) 1_555 1_555
C2 O2 2.45(4) 1_555 1_555
C2 C4 2.44900 1_555 1_555
C2 C6 2.45870 1_555 1_555
C2 C12 2.53931 1_555 1_555
C2 C5 2.82716 1_555 1_555
C2 O5 3.16(3) 1_555 1_555
C3 C4 1.38910 1_555 1_555
C3 C2 1.41501 1_555 1_555
C3 C5 2.40349 1_555 1_555
C3 C7 2.45461 1_555 1_555
C3 C1 2.52(5) 1_555 1_555
C3 C6 2.79120 1_555 1_555
C3 O3 2.88(4) 1_555 1_555
C4 C5 1.38484 1_555 1_555
C4 C3 1.38910 1_555 1_555
C4 C6 2.41802 1_555 1_555
C4 C2 2.44900 1_555 1_555
C4 C7 2.84028 1_555 1_555
C5 C4 1.38484 1_555 1_555
C5 C6 1.40122 1_555 1_555
C5 C3 2.40349 1_555 1_555
C5 C8 2.40477 1_555 1_555
C5 C7 2.46797 1_555 1_555
C5 C2 2.82716 1_555 1_555
C6 C5 1.40122 1_555 1_555
C6 C8 1.40141 1_555 1_555
C6 C7 1.43563 1_555 1_555
C6 C9 2.41766 1_555 1_555
C6 C4 2.41802 1_555 1_555
C6 C12 2.45808 1_555 1_555
C6 C2 2.45870 1_555 1_555
C6 C10 2.79076 1_555 1_555
C6 C3 2.79120 1_555 1_555
C7 C12 1.43529 1_555 1_555
C7 C2 1.43544 1_555 1_555
C7 C6 1.43563 1_555 1_555
C7 C10 2.45431 1_555 1_555
C7 C3 2.45461 1_555 1_555
C7 C5 2.46797 1_555 1_555
C7 C8 2.46808 1_555 1_555
C7 C1 2.65(6) 1_555 1_555
C7 C13 2.71(4) 1_555 1_555
C7 C9 2.83969 1_555 1_555
C7 C4 2.84028 1_555 1_555
C7 O5 3.00(3) 1_555 1_555
C7 O2 3.00(5) 1_555 1_555
C8 C9 1.38456 1_555 1_555
C8 C6 1.40141 1_555 1_555
C8 C10 2.40282 1_555 1_555
C8 C5 2.40477 1_555 1_555
C8 C7 2.46808 1_555 1_555
C8 C12 2.82626 1_555 1_555
C9 C8 1.38456 1_555 1_555
C9 C10 1.38822 1_555 1_555
C9 C6 2.41766 1_555 1_555
C9 C12 2.44776 1_555 1_555
C9 C7 2.83969 1_555 1_555
C10 C9 1.38822 1_555 1_555
C10 C12 1.41463 1_555 1_555
C10 C8 2.40282 1_555 1_555
C10 C13 2.43(5) 1_555 1_555
C10 C7 2.45431 1_555 1_555
C10 O4 2.74(4) 1_555 1_555
C10 C6 2.79076 1_555 1_555
C12 C10 1.41463 1_555 1_555
C12 C7 1.43529 1_555 1_555
C12 C13 1.55(4) 1_555 1_555
C12 O5 2.32(3) 1_555 1_555
C12 O4 2.41(3) 1_555 1_555
C12 C9 2.44776 1_555 1_555
C12 C6 2.45808 1_555 1_555
C12 C2 2.53931 1_555 1_555
C12 C8 2.82626 1_555 1_555
C12 O2 2.99(5) 1_555 1_555
C12 C1 3.15(5) 1_555 1_555
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
O1 Ga1 O1 175.8(10) 2_555 1_555 1_555
O5 Ga1 O1 89.9(14) 4_576 1_555 2_555
O5 Ga1 O1 87.1(15) 4_576 1_555 1_555
O4 Ga1 O5 165(2) 3_564 1_555 4_576
O4 Ga1 O1 93.3(12) 3_564 1_555 2_555
O4 Ga1 O1 90.3(12) 3_564 1_555 1_555
O3 Ga1 O4 98.2(16) 2_545 1_555 3_564
O3 Ga1 O5 67.9(16) 2_545 1_555 4_576
O3 Ga1 O1 86(2) 2_545 1_555 2_555
O3 Ga1 O1 96(2) 2_545 1_555 1_555
O2 Ga1 O3 167.2(13) 1_555 1_555 2_545
O2 Ga1 O4 89.8(16) 1_555 1_555 3_564
O2 Ga1 O5 104.6(16) 1_555 1_555 4_576
O2 Ga1 O1 84(2) 1_555 1_555 2_555
O2 Ga1 O1 94(2) 1_555 1_555 1_555
C13 Ga1 O2 91.4(14) 4_576 1_555 1_555
C13 Ga1 O3 78.1(14) 4_576 1_555 2_545
C13 Ga1 O4 164.1(14) 4_576 1_555 3_564
C13 Ga1 O5 21.7(15) 4_576 1_555 4_576
C13 Ga1 O1 71.1(14) 4_576 1_555 2_555
C13 Ga1 O1 105.4(14) 4_576 1_555 1_555
C1 Ga1 C13 88.9(15) 2_545 1_555 4_576
C1 Ga1 O2 168.5(13) 2_545 1_555 1_555
C1 Ga1 O3 21.6(14) 2_545 1_555 2_545
C1 Ga1 O4 93.0(15) 2_545 1_555 3_564
C1 Ga1 O5 72.5(15) 2_545 1_555 4_576
C1 Ga1 O1 107(2) 2_545 1_555 2_555
C1 Ga1 O1 75(2) 2_545 1_555 1_555
C13 Ga1 C1 89.0(14) 3_564 1_555 2_545
C13 Ga1 C13 175.0(19) 3_564 1_555 4_576
C13 Ga1 O2 89.7(15) 3_564 1_555 1_555
C13 Ga1 O3 101.3(14) 3_564 1_555 2_545
C13 Ga1 O4 20.8(13) 3_564 1_555 3_564
C13 Ga1 O5 153.6(14) 3_564 1_555 4_576
C13 Ga1 O1 113.9(13) 3_564 1_555 2_555
C13 Ga1 O1 69.6(13) 3_564 1_555 1_555
C1 Ga1 C13 96.4(14) 1_555 1_555 3_564
C1 Ga1 C1 173.8(15) 1_555 1_555 2_545
C1 Ga1 C13 85.9(14) 1_555 1_555 4_576
C1 Ga1 O2 15.8(13) 1_555 1_555 1_555
C1 Ga1 O3 152.7(13) 1_555 1_555 2_545
C1 Ga1 O4 91.1(15) 1_555 1_555 3_564
C1 Ga1 O5 103.3(14) 1_555 1_555 4_576
C1 Ga1 O1 68(2) 1_555 1_555 2_555
C1 Ga1 O1 110(2) 1_555 1_555 1_555
Ga1 O1 Ga1 131(2) 2_545 1_555 1_555
O5 O1 Ga1 137(3) 4_576 1_555 2_545
O5 O1 Ga1 49.0(11) 4_576 1_555 1_555
O2 O1 O5 88(2) 2_545 1_555 4_576
O2 O1 Ga1 51.1(15) 2_545 1_555 2_545
O2 O1 Ga1 91(2) 2_545 1_555 1_555
O3 O1 O2 100.1(15) 1_545 1_555 2_545
O3 O1 O5 167.2(19) 1_545 1_555 4_576
O3 O1 Ga1 49.3(14) 1_545 1_555 2_545
O3 O1 Ga1 139(2) 1_545 1_555 1_555
O4 O1 O3 95.5(14) 3_564 1_555 1_545
O4 O1 O2 82.2(15) 3_564 1_555 2_545
O4 O1 O5 95.2(14) 3_564 1_555 4_576
O4 O1 Ga1 92.8(12) 3_564 1_555 2_545
O4 O1 Ga1 47.2(9) 3_564 1_555 1_555
O5 O1 O4 52.2(10) 3_564 1_555 3_564
O5 O1 O3 49.0(12) 3_564 1_555 1_545
O5 O1 O2 73.3(15) 3_564 1_555 2_545
O5 O1 O5 143.7(16) 3_564 1_555 4_576
O5 O1 Ga1 46.6(10) 3_564 1_555 2_545
O5 O1 Ga1 99.2(12) 3_564 1_555 1_555
O4 O1 O5 90.6(11) 4_566 1_555 3_564
O4 O1 O4 136.2(14) 4_566 1_555 3_564
O4 O1 O3 67.2(13) 4_566 1_555 1_545
O4 O1 O2 63.2(15) 4_566 1_555 2_545
O4 O1 O5 109.1(18) 4_566 1_555 4_576
O4 O1 Ga1 44.9(9) 4_566 1_555 2_545
O4 O1 Ga1 148(3) 4_566 1_555 1_555
O2 O1 O4 160(2) 1_555 1_555 4_566
O2 O1 O5 100.1(15) 1_555 1_555 3_564
O2 O1 O4 61.9(12) 1_555 1_555 3_564
O2 O1 O3 108(2) 1_555 1_555 1_545
O2 O1 O2 135.8(16) 1_555 1_555 2_545
O2 O1 O5 71.4(13) 1_555 1_555 4_576
O2 O1 Ga1 146(2) 1_555 1_555 2_545
O2 O1 Ga1 46.2(14) 1_555 1_555 1_555
O3 O1 O2 90.6(14) 2_545 1_555 1_555
O3 O1 O4 104(2) 2_545 1_555 4_566
O3 O1 O5 98.5(16) 2_545 1_555 3_564
O3 O1 O4 65.9(14) 2_545 1_555 3_564
O3 O1 O3 144.2(15) 2_545 1_555 1_545
O3 O1 O2 49.3(14) 2_545 1_555 2_545
O3 O1 O5 47.9(13) 2_545 1_555 4_576
O3 O1 Ga1 99(2) 2_545 1_555 2_545
O3 O1 Ga1 44.8(15) 2_545 1_555 1_555
C13 O1 O3 85.5(16) 3_564 1_555 2_545
C13 O1 O2 77.7(16) 3_564 1_555 1_555
C13 O1 O4 115.8(16) 3_564 1_555 4_566
C13 O1 O5 26.1(14) 3_564 1_555 3_564
C13 O1 O4 26.9(14) 3_564 1_555 3_564
C13 O1 O3 69.5(15) 3_564 1_555 1_545
C13 O1 O2 80.9(16) 3_564 1_555 2_545
C13 O1 O5 121.8(17) 3_564 1_555 4_576
C13 O1 Ga1 71.0(15) 3_564 1_555 2_545
C13 O1 Ga1 74.0(15) 3_564 1_555 1_555
C1 O1 C13 88.7(17) 2_545 1_555 3_564
C1 O1 O3 25.1(12) 2_545 1_555 2_545
C1 O1 O2 115.6(17) 2_545 1_555 1_555
C1 O1 O4 80.5(19) 2_545 1_555 4_566
C1 O1 O5 91.0(17) 2_545 1_555 3_564
C1 O1 O4 78.4(16) 2_545 1_555 3_564
C1 O1 O3 125.5(18) 2_545 1_555 1_545
C1 O1 O2 25.6(13) 2_545 1_555 2_545
C1 O1 O5 63.9(18) 2_545 1_555 4_576
C1 O1 Ga1 77(2) 2_545 1_555 2_545
C1 O1 Ga1 69(2) 2_545 1_555 1_555
O4 O1 C1 157.3(14) 1_555 1_555 2_545
O4 O1 C13 113(2) 1_555 1_555 3_564
O4 O1 O3 145.5(12) 1_555 1_555 2_545
O4 O1 O2 67.5(14) 1_555 1_555 1_555
O4 O1 O4 93.2(15) 1_555 1_555 4_566
O4 O1 O5 111(2) 1_555 1_555 3_564
O4 O1 O4 119(2) 1_555 1_555 3_564
O4 O1 O3 70.0(15) 1_555 1_555 1_545
O4 O1 O2 156.4(13) 1_555 1_555 2_545
O4 O1 O5 98.5(14) 1_555 1_555 4_576
O4 O1 Ga1 113.9(19) 1_555 1_555 2_545
O4 O1 Ga1 110.7(19) 1_555 1_555 1_555
Ga1 O2 C1 139(4) 1_555 1_555 1_555
O3 O2 Ga1 114(2) 1_555 1_555 1_555
O3 O2 C1 27(3) 1_555 1_555 1_555
C2 O2 O3 61.7(14) 1_555 1_555 1_555
C2 O2 Ga1 161.4(14) 1_555 1_555 1_555
C2 O2 C1 34(3) 1_555 1_555 1_555
O1 O2 C2 123.0(14) 2_555 1_555 1_555
O1 O2 O3 70.3(17) 2_555 1_555 1_555
O1 O2 Ga1 45.1(12) 2_555 1_555 1_555
O1 O2 C1 94(3) 2_555 1_555 1_555
C13 O2 O1 151.9(17) 1_555 1_555 2_555
C13 O2 C2 77.4(17) 1_555 1_555 1_555
C13 O2 O3 111(2) 1_555 1_555 1_555
C13 O2 Ga1 119.5(17) 1_555 1_555 1_555
C13 O2 C1 97(4) 1_555 1_555 1_555
O1 O2 C13 83.1(17) 1_555 1_555 1_555
O1 O2 O1 84.8(15) 1_555 1_555 2_555
O1 O2 C2 148.4(19) 1_555 1_555 1_555
O1 O2 O3 150(2) 1_555 1_555 1_555
O1 O2 Ga1 39.7(12) 1_555 1_555 1_555
O1 O2 C1 177(3) 1_555 1_555 1_555
O4 O2 O1 56.6(11) 3_564 1_555 1_555
O4 O2 C13 128.6(17) 3_564 1_555 1_555
O4 O2 O1 61.4(13) 3_564 1_555 2_555
O4 O2 C2 120.3(13) 3_564 1_555 1_555
O4 O2 O3 119.9(17) 3_564 1_555 1_555
O4 O2 Ga1 44.0(10) 3_564 1_555 1_555
O4 O2 C1 125(3) 3_564 1_555 1_555
O5 O2 O4 153.4(14) 1_555 1_555 3_564
O5 O2 O1 100.4(13) 1_555 1_555 1_555
O5 O2 C13 25.6(14) 1_555 1_555 1_555
O5 O2 O1 135.8(14) 1_555 1_555 2_555
O5 O2 C2 71.1(13) 1_555 1_555 1_555
O5 O2 O3 86.6(15) 1_555 1_555 1_555
O5 O2 Ga1 127.5(14) 1_555 1_555 1_555
O5 O2 C1 79(3) 1_555 1_555 1_555
C12 O2 O5 46.0(10) 1_555 1_555 1_555
C12 O2 O4 118.0(13) 1_555 1_555 3_564
C12 O2 O1 97.2(14) 1_555 1_555 1_555
C12 O2 C13 30.9(11) 1_555 1_555 1_555
C12 O2 O1 177.1(15) 1_555 1_555 2_555
C12 O2 C2 54.5(9) 1_555 1_555 1_555
C12 O2 O3 108(2) 1_555 1_555 1_555
C12 O2 Ga1 136.7(12) 1_555 1_555 1_555
C12 O2 C1 85(3) 1_555 1_555 1_555
C7 O2 C12 27.7(4) 1_555 1_555 1_555
C7 O2 O5 60.7(12) 1_555 1_555 1_555
C7 O2 O4 116.7(13) 1_555 1_555 3_564
C7 O2 O1 120.8(16) 1_555 1_555 1_555
C7 O2 C13 55.8(13) 1_555 1_555 1_555
C7 O2 O1 149.5(13) 1_555 1_555 2_555
C7 O2 C2 28.3(5) 1_555 1_555 1_555
C7 O2 O3 88.5(17) 1_555 1_555 1_555
C7 O2 Ga1 155.3(14) 1_555 1_555 1_555
C7 O2 C1 62(3) 1_555 1_555 1_555
O5 O2 C7 154.1(13) 4_576 1_555 1_555
O5 O2 C12 128.2(11) 4_576 1_555 1_555
O5 O2 O5 94.9(14) 4_576 1_555 1_555
O5 O2 O4 80.8(15) 4_576 1_555 3_564
O5 O2 O1 51.0(12) 4_576 1_555 1_555
O5 O2 C13 98.5(14) 4_576 1_555 1_555
O5 O2 O1 54.7(13) 4_576 1_555 2_555
O5 O2 C2 156.2(12) 4_576 1_555 1_555
O5 O2 O3 99.3(17) 4_576 1_555 1_555
O5 O2 Ga1 36.8(9) 4_576 1_555 1_555
O5 O2 C1 126(3) 4_576 1_555 1_555
Ga1 O3 C1 123(4) 2_555 1_555 1_555
O5 O3 Ga1 55.3(15) 3_574 1_555 2_555
O5 O3 C1 114(3) 3_574 1_555 1_555
O2 O3 O5 108.0(18) 1_555 1_555 3_574
O2 O3 Ga1 97(2) 1_555 1_555 2_555
O2 O3 C1 28(3) 1_555 1_555 1_555
C2 O3 O2 62.3(14) 1_555 1_555 1_555
C2 O3 O5 114.7(14) 1_555 1_555 3_574
C2 O3 Ga1 154.4(16) 1_555 1_555 2_555
C2 O3 C1 35(3) 1_555 1_555 1_555
O1 O3 C2 159(2) 1_565 1_555 1_555
O1 O3 O2 138(2) 1_565 1_555 1_555
O1 O3 O5 67.2(14) 1_565 1_555 3_574
O1 O3 Ga1 44.9(13) 1_565 1_555 2_555
O1 O3 C1 166(4) 1_565 1_555 1_555
O1 O3 O1 84.3(14) 2_555 1_555 1_565
O1 O3 C2 115.1(13) 2_555 1_555 1_555
O1 O3 O2 60.4(16) 2_555 1_555 1_555
O1 O3 O5 60.7(15) 2_555 1_555 3_574
O1 O3 Ga1 39.5(11) 2_555 1_555 2_555
O1 O3 C1 84(3) 2_555 1_555 1_555
C3 O3 O1 124.2(11) 1_555 1_555 2_555
C3 O3 O1 133.5(15) 1_555 1_555 1_565
C3 O3 C2 29.3(5) 1_555 1_555 1_555
C3 O3 O2 87.5(15) 1_555 1_555 1_555
C3 O3 O5 93.8(13) 1_555 1_555 3_574
C3 O3 Ga1 148.7(11) 1_555 1_555 2_555
C3 O3 C1 61(3) 1_555 1_555 1_555
O4 O3 C3 167.1(13) 4_576 1_555 1_555
O4 O3 O1 54.7(12) 4_576 1_555 2_555
O4 O3 O1 58.8(13) 4_576 1_555 1_565
O4 O3 C2 137.7(12) 4_576 1_555 1_555
O4 O3 O2 81.3(15) 4_576 1_555 1_555
O4 O3 O5 96(2) 4_576 1_555 3_574
O4 O3 Ga1 40.5(10) 4_576 1_555 2_555
O4 O3 C1 107(3) 4_576 1_555 1_555
C13 O3 O4 102.4(17) 3_574 1_555 4_576
C13 O3 C3 89.3(11) 3_574 1_555 1_555
C13 O3 O1 78.2(15) 3_574 1_555 2_555
C13 O3 O1 58.8(12) 3_574 1_555 1_565
C13 O3 C2 115.9(13) 3_574 1_555 1_555
C13 O3 O2 126.2(18) 3_574 1_555 1_555
C13 O3 O5 18.9(14) 3_574 1_555 3_574
C13 O3 Ga1 63.2(13) 3_574 1_555 2_555
C13 O3 C1 127(2) 3_574 1_555 1_555
O2 C1 O3 125(5) 1_555 1_555 1_555
C2 C1 O2 117(4) 1_555 1_555 1_555
C2 C1 O3 118(4) 1_555 1_555 1_555
C3 C1 C2 30.4(9) 1_555 1_555 1_555
C3 C1 O2 139(3) 1_555 1_555 1_555
C3 C1 O3 93(3) 1_555 1_555 1_555
C7 C1 C3 56.7(11) 1_555 1_555 1_555
C7 C1 C2 26.7(10) 1_555 1_555 1_555
C7 C1 O2 93(3) 1_555 1_555 1_555
C7 C1 O3 141(4) 1_555 1_555 1_555
Ga1 C1 C7 176(2) 2_555 1_555 1_555
Ga1 C1 C3 120.4(18) 2_555 1_555 1_555
Ga1 C1 C2 150(3) 2_555 1_555 1_555
Ga1 C1 O2 91(3) 2_555 1_555 1_555
Ga1 C1 O3 35(3) 2_555 1_555 1_555
O5 C1 Ga1 115.8(14) 1_555 1_555 2_555
O5 C1 C7 64.4(15) 1_555 1_555 1_555
O5 C1 C3 108(2) 1_555 1_555 1_555
O5 C1 C2 82(2) 1_555 1_555 1_555
O5 C1 O2 76(3) 1_555 1_555 1_555
O5 C1 O3 110(2) 1_555 1_555 1_555
O5 C1 O5 151.7(18) 3_574 1_555 1_555
O5 C1 Ga1 39.1(10) 3_574 1_555 2_555
O5 C1 C7 139.5(16) 3_574 1_555 1_555
O5 C1 C3 85.6(15) 3_574 1_555 1_555
O5 C1 C2 116(2) 3_574 1_555 1_555
O5 C1 O2 111(4) 3_574 1_555 1_555
O5 C1 O3 43(2) 3_574 1_555 1_555
O1 C1 O5 51.8(13) 2_555 1_555 3_574
O1 C1 O5 119.4(17) 2_555 1_555 1_555
O1 C1 Ga1 35.8(9) 2_555 1_555 2_555
O1 C1 C7 148(2) 2_555 1_555 1_555
O1 C1 C3 132.7(18) 2_555 1_555 1_555
O1 C1 C2 154(2) 2_555 1_555 1_555
O1 C1 O2 61(3) 2_555 1_555 1_555
O1 C1 O3 71(3) 2_555 1_555 1_555
C12 C1 O1 131.9(17) 1_555 1_555 2_555
C12 C1 O5 163.6(16) 1_555 1_555 3_574
C12 C1 O5 44.4(10) 1_555 1_555 1_555
C12 C1 Ga1 155.4(15) 1_555 1_555 2_555
C12 C1 C7 26.9(5) 1_555 1_555 1_555
C12 C1 C3 83.4(15) 1_555 1_555 1_555
C12 C1 C2 53.1(16) 1_555 1_555 1_555
C12 C1 O2 71(3) 1_555 1_555 1_555
C12 C1 O3 150(4) 1_555 1_555 1_555
Ga1 C1 C12 96.7(13) 1_555 1_555 1_555
Ga1 C1 O1 35.3(9) 1_555 1_555 2_555
Ga1 C1 O5 85.9(17) 1_555 1_555 3_574
Ga1 C1 O5 94.4(14) 1_555 1_555 1_555
Ga1 C1 Ga1 67.2(12) 1_555 1_555 2_555
Ga1 C1 C7 116.8(16) 1_555 1_555 1_555
Ga1 C1 C3 146.8(17) 1_555 1_555 1_555
Ga1 C1 C2 139(2) 1_555 1_555 1_555
Ga1 C1 O2 25(3) 1_555 1_555 1_555
Ga1 C1 O3 102(4) 1_555 1_555 1_555
C13 C1 Ga1 82.3(15) 1_555 1_555 1_555
C13 C1 C12 28.3(10) 1_555 1_555 1_555
C13 C1 O1 115.0(19) 1_555 1_555 2_555
C13 C1 O5 166(2) 1_555 1_555 3_574
C13 C1 O5 23.5(11) 1_555 1_555 1_555
C13 C1 Ga1 127.5(16) 1_555 1_555 2_555
C13 C1 C7 54.3(13) 1_555 1_555 1_555
C13 C1 C3 109(2) 1_555 1_555 1_555
C13 C1 C2 79(2) 1_555 1_555 1_555
C13 C1 O2 59(3) 1_555 1_555 1_555
C13 C1 O3 133(3) 1_555 1_555 1_555
O4 C13 O5 135(3) 1_555 1_555 1_555
C12 C13 O4 115(4) 1_555 1_555 1_555
C12 C13 O5 110(4) 1_555 1_555 1_555
C10 C13 C12 33.2(12) 1_555 1_555 1_555
C10 C13 O4 89(3) 1_555 1_555 1_555
C10 C13 O5 129(4) 1_555 1_555 1_555
C7 C13 C10 56.8(9) 1_555 1_555 1_555
C7 C13 C12 23.9(10) 1_555 1_555 1_555
C7 C13 O4 135(3) 1_555 1_555 1_555
C7 C13 O5 91(3) 1_555 1_555 1_555
O2 C13 C7 66.7(12) 1_555 1_555 1_555
O2 C13 C10 110.4(13) 1_555 1_555 1_555
O2 C13 C12 83.0(17) 1_555 1_555 1_555
O2 C13 O4 106(4) 1_555 1_555 1_555
O2 C13 O5 85(3) 1_555 1_555 1_555
Ga1 C13 O2 98.6(19) 4_576 1_555 1_555
Ga1 C13 C7 126(2) 4_576 1_555 1_555
Ga1 C13 C10 146(2) 4_576 1_555 1_555
Ga1 C13 C12 144(3) 4_576 1_555 1_555
Ga1 C13 O4 100(2) 4_576 1_555 1_555
Ga1 C13 O5 35.1(17) 4_576 1_555 1_555
O1 C13 Ga1 37.9(7) 3_565 1_555 4_576
O1 C13 O2 127(2) 3_565 1_555 1_555
O1 C13 C7 153(2) 3_565 1_555 1_555
O1 C13 C10 122(2) 3_565 1_555 1_555
O1 C13 C12 149(3) 3_565 1_555 1_555
O1 C13 O4 68.7(18) 3_565 1_555 1_555
O1 C13 O5 69.9(18) 3_565 1_555 1_555
Ga1 C13 O1 36.3(8) 3_565 1_555 3_565
Ga1 C13 Ga1 70.4(7) 3_565 1_555 4_576
Ga1 C13 O2 123(2) 3_565 1_555 1_555
Ga1 C13 C7 162(2) 3_565 1_555 1_555
Ga1 C13 C10 106(2) 3_565 1_555 1_555
Ga1 C13 C12 138(3) 3_565 1_555 1_555
Ga1 C13 O4 32.4(14) 3_565 1_555 1_555
Ga1 C13 O5 105(2) 3_565 1_555 1_555
O3 C13 Ga1 86.8(10) 3_575 1_555 3_565
O3 C13 O1 51.8(12) 3_575 1_555 3_565
O3 C13 Ga1 38.6(10) 3_575 1_555 4_576
O3 C13 O2 120(2) 3_575 1_555 1_555
O3 C13 C7 101.6(19) 3_575 1_555 1_555
O3 C13 C10 109(2) 3_575 1_555 1_555
O3 C13 C12 110(3) 3_575 1_555 1_555
O3 C13 O4 119(2) 3_575 1_555 1_555
O3 C13 O5 35(2) 3_575 1_555 1_555
C1 C13 O3 101(2) 1_555 1_555 3_575
C1 C13 Ga1 142(2) 1_555 1_555 3_565
C1 C13 O1 129(2) 1_555 1_555 3_565
C1 C13 Ga1 92.5(18) 1_555 1_555 4_576
C1 C13 O2 23.9(13) 1_555 1_555 1_555
C1 C13 C7 52.6(12) 1_555 1_555 1_555
C1 C13 C10 106.9(14) 1_555 1_555 1_555
C1 C13 C12 74.4(18) 1_555 1_555 1_555
C1 C13 O4 130(4) 1_555 1_555 1_555
C1 C13 O5 68(3) 1_555 1_555 1_555
Ga1 O4 C13 127(2) 3_565 1_555 1_555
O5 O4 Ga1 106.6(12) 1_555 1_555 3_565
O5 O4 C13 22.4(19) 1_555 1_555 1_555
C12 O4 O5 57.8(11) 1_555 1_555 1_555
C12 O4 Ga1 149(2) 1_555 1_555 3_565
C12 O4 C13 36(2) 1_555 1_555 1_555
O1 O4 C12 113.8(16) 3_565 1_555 1_555
O1 O4 O5 64.4(11) 3_565 1_555 1_555
O1 O4 Ga1 42.4(8) 3_565 1_555 3_565
O1 O4 C13 84(2) 3_565 1_555 1_555
C10 O4 O1 117(2) 1_555 1_555 3_565
C10 O4 C12 31.1(5) 1_555 1_555 1_555
C10 O4 O5 82.2(15) 1_555 1_555 1_555
C10 O4 Ga1 131(2) 1_555 1_555 3_565
C10 O4 C13 62(3) 1_555 1_555 1_555
O1 O4 C10 119.2(16) 4_566 1_555 1_555
O1 O4 O1 84.3(9) 4_566 1_555 3_565
O1 O4 C12 149.4(17) 4_566 1_555 1_555
O1 O4 O5 148.3(13) 4_566 1_555 1_555
O1 O4 Ga1 41.8(7) 4_566 1_555 3_565
O1 O4 C13 168(3) 4_566 1_555 1_555
O2 O4 O1 55.4(14) 3_565 1_555 4_566
O2 O4 C10 84.7(15) 3_565 1_555 1_555
O2 O4 O1 61.6(12) 3_565 1_555 3_565
O2 O4 C12 110.0(19) 3_565 1_555 1_555
O2 O4 O5 108.9(18) 3_565 1_555 1_555
O2 O4 Ga1 46.2(12) 3_565 1_555 3_565
O2 O4 C13 114(3) 3_565 1_555 1_555
O3 O4 O2 87.1(13) 4_576 1_555 3_565
O3 O4 O1 54.0(13) 4_576 1_555 4_566
O3 O4 C10 171.6(14) 4_576 1_555 1_555
O3 O4 O1 59.4(14) 4_576 1_555 3_565
O3 O4 C12 156.4(14) 4_576 1_555 1_555
O3 O4 O5 102.0(15) 4_576 1_555 1_555
O3 O4 Ga1 41.3(11) 4_576 1_555 3_565
O3 O4 C13 123(3) 4_576 1_555 1_555
O1 O4 O3 69.4(14) 1_555 1_555 4_576
O1 O4 O2 142.1(15) 1_555 1_555 3_565
O1 O4 O1 86.8(15) 1_555 1_555 4_566
O1 O4 C10 116.8(11) 1_555 1_555 1_555
O1 O4 O1 122(2) 1_555 1_555 3_565
O1 O4 C12 102.1(11) 1_555 1_555 1_555
O1 O4 O5 104.9(17) 1_555 1_555 1_555
O1 O4 Ga1 107.7(19) 1_555 1_555 3_565
O1 O4 C13 104(3) 1_555 1_555 1_555
Ga1 O5 C13 123(3) 4_576 1_555 1_555
O3 O5 Ga1 56.8(14) 3_575 1_555 4_576
O3 O5 C13 126(3) 3_575 1_555 1_555
C12 O5 O3 121(2) 1_555 1_555 3_575
C12 O5 Ga1 159.6(16) 1_555 1_555 4_576
C12 O5 C13 39(2) 1_555 1_555 1_555
O4 O5 C12 61.7(11) 1_555 1_555 1_555
O4 O5 O3 118.1(18) 1_555 1_555 3_575
O4 O5 Ga1 100.3(15) 1_555 1_555 4_576
O4 O5 C13 23(2) 1_555 1_555 1_555
O1 O5 O4 134(2) 4_576 1_555 1_555
O1 O5 C12 156.1(14) 4_576 1_555 1_555
O1 O5 O3 71.4(16) 4_576 1_555 3_575
O1 O5 Ga1 44.0(9) 4_576 1_555 4_576
O1 O5 C13 152(4) 4_576 1_555 1_555
O1 O5 O1 87.4(10) 3_565 1_555 4_576
O1 O5 O4 63.4(11) 3_565 1_555 1_555
O1 O5 C12 116.2(14) 3_565 1_555 1_555
O1 O5 O3 63.8(14) 3_565 1_555 3_575
O1 O5 Ga1 43.5(9) 3_565 1_555 4_576
O1 O5 C13 84(2) 3_565 1_555 1_555
O2 O5 O1 126(2) 1_555 1_555 3_565
O2 O5 O1 95.3(17) 1_555 1_555 4_576
O2 O5 O4 77.6(14) 1_555 1_555 1_555
O2 O5 C12 68.3(10) 1_555 1_555 1_555
O2 O5 O3 163.9(17) 1_555 1_555 3_575
O2 O5 Ga1 120(2) 1_555 1_555 4_576
O2 O5 C13 69(3) 1_555 1_555 1_555
C1 O5 O2 25.5(12) 1_555 1_555 1_555
C1 O5 O1 149(2) 1_555 1_555 3_565
C1 O5 O1 85.9(15) 1_555 1_555 4_576
C1 O5 O4 101.2(17) 1_555 1_555 1_555
C1 O5 C12 72.0(11) 1_555 1_555 1_555
C1 O5 O3 140.3(18) 1_555 1_555 3_575
C1 O5 Ga1 124(2) 1_555 1_555 4_576
C1 O5 C13 88(3) 1_555 1_555 1_555
C1 O5 C1 117.5(11) 3_575 1_555 1_555
C1 O5 O2 142.4(15) 3_575 1_555 1_555
C1 O5 O1 86.0(14) 3_575 1_555 3_565
C1 O5 O1 64.3(17) 3_575 1_555 4_576
C1 O5 O4 140(2) 3_575 1_555 1_555
C1 O5 C12 118.1(19) 3_575 1_555 1_555
C1 O5 O3 23.0(12) 3_575 1_555 3_575
C1 O5 Ga1 68.4(13) 3_575 1_555 4_576
C1 O5 C13 141(4) 3_575 1_555 1_555
C7 O5 C1 106.4(15) 1_555 1_555 3_575
C7 O5 C1 52.7(10) 1_555 1_555 1_555
C7 O5 O2 60.8(9) 1_555 1_555 1_555
C7 O5 O1 143.4(15) 1_555 1_555 3_565
C7 O5 O1 129.2(13) 1_555 1_555 4_576
C7 O5 O4 87.2(11) 1_555 1_555 1_555
C7 O5 C12 27.7(3) 1_555 1_555 1_555
C7 O5 O3 120(2) 1_555 1_555 3_575
C7 O5 Ga1 172.4(17) 1_555 1_555 4_576
C7 O5 C13 64(2) 1_555 1_555 1_555
C2 O5 C7 26.8(2) 1_555 1_555 1_555
C2 O5 C1 104.4(13) 1_555 1_555 3_575
C2 O5 C1 29.3(10) 1_555 1_555 1_555
C2 O5 O2 47.2(8) 1_555 1_555 1_555
C2 O5 O1 167.3(13) 1_555 1_555 3_565
C2 O5 O1 103.5(11) 1_555 1_555 4_576
C2 O5 O4 104.0(11) 1_555 1_555 1_555
C2 O5 C12 52.6(5) 1_555 1_555 1_555
C2 O5 O3 125.6(17) 1_555 1_555 3_575
C2 O5 Ga1 147.3(16) 1_555 1_555 4_576
C2 O5 C13 83(2) 1_555 1_555 1_555
O2 O5 C2 129.1(16) 4_576 1_555 1_555
O2 O5 C7 144.8(16) 4_576 1_555 1_555
O2 O5 C1 106.3(13) 4_576 1_555 3_575
O2 O5 C1 99.8(18) 4_576 1_555 1_555
O2 O5 O2 85.1(14) 4_576 1_555 1_555
O2 O5 O1 52.0(15) 4_576 1_555 3_565
O2 O5 O1 57.6(14) 4_576 1_555 4_576
O2 O5 O4 76.3(15) 4_576 1_555 1_555
O2 O5 C12 133.7(16) 4_576 1_555 1_555
O2 O5 O3 94.8(15) 4_576 1_555 3_575
O2 O5 Ga1 38.6(11) 4_576 1_555 4_576
O2 O5 C13 97(3) 4_576 1_555 1_555
C7 C2 C3 118.886 1_555 1_555 1_555
C1 C2 C7 124.1(17) 1_555 1_555 1_555
C1 C2 C3 115.7(17) 1_555 1_555 1_555
O3 C2 C1 27.8(19) 1_555 1_555 1_555
O3 C2 C7 147.6(6) 1_555 1_555 1_555
O3 C2 C3 93.2(6) 1_555 1_555 1_555
O2 C2 O3 55.9(11) 1_555 1_555 1_555
O2 C2 C1 28.1(19) 1_555 1_555 1_555
O2 C2 C7 97.8(8) 1_555 1_555 1_555
O2 C2 C3 136.0(8) 1_555 1_555 1_555
C4 C2 O2 152.2(7) 1_555 1_555 1_555
C4 C2 O3 122.1(6) 1_555 1_555 1_555
C4 C2 C1 142.9(17) 1_555 1_555 1_555
C4 C2 C7 90.074 1_555 1_555 1_555
C4 C2 C3 28.854 1_555 1_555 1_555
C6 C2 C4 59.036 1_555 1_555 1_555
C6 C2 O2 124.1(8) 1_555 1_555 1_555
C6 C2 O3 177.9(6) 1_555 1_555 1_555
C6 C2 C1 152.2(18) 1_555 1_555 1_555
C6 C2 C7 31.091 1_555 1_555 1_555
C6 C2 C3 87.886 1_555 1_555 1_555
C12 C2 C6 58.893 1_555 1_555 1_555
C12 C2 C4 117.831 1_555 1_555 1_555
C12 C2 O2 73.7(8) 1_555 1_555 1_555
C12 C2 O3 119.8(6) 1_555 1_555 1_555
C12 C2 C1 97.4(17) 1_555 1_555 1_555
C12 C2 C7 27.802 1_555 1_555 1_555
C12 C2 C3 146.542 1_555 1_555 1_555
C5 C2 C12 88.569 1_555 1_555 1_555
C5 C2 C6 29.711 1_555 1_555 1_555
C5 C2 C4 29.328 1_555 1_555 1_555
C5 C2 O2 146.0(7) 1_555 1_555 1_555
C5 C2 O3 151.4(7) 1_555 1_555 1_555
C5 C2 C1 164.8(16) 1_555 1_555 1_555
C5 C2 C7 60.778 1_555 1_555 1_555
C5 C2 C3 58.182 1_555 1_555 1_555
O5 C2 C5 124.3(8) 1_555 1_555 1_555
O5 C2 C12 46.5(6) 1_555 1_555 1_555
O5 C2 C6 98.7(8) 1_555 1_555 1_555
O5 C2 C4 145.2(9) 1_555 1_555 1_555
O5 C2 O2 61.6(11) 1_555 1_555 1_555
O5 C2 O3 79.4(9) 1_555 1_555 1_555
O5 C2 C1 68.5(18) 1_555 1_555 1_555
O5 C2 C7 70.5(7) 1_555 1_555 1_555
O5 C2 C3 150.2(6) 1_555 1_555 1_555
C2 C3 C4 121.701 1_555 1_555 1_555
C5 C3 C2 91.801 1_555 1_555 1_555
C5 C3 C4 29.900 1_555 1_555 1_555
C7 C3 C5 61.052 1_555 1_555 1_555
C7 C3 C2 30.799 1_555 1_555 1_555
C7 C3 C4 90.945 1_555 1_555 1_555
C1 C3 C7 64.3(12) 1_555 1_555 1_555
C1 C3 C5 124.2(12) 1_555 1_555 1_555
C1 C3 C2 33.9(12) 1_555 1_555 1_555
C1 C3 C4 153.1(11) 1_555 1_555 1_555
C6 C3 C1 94.6(12) 1_555 1_555 1_555
C6 C3 C7 30.923 1_555 1_555 1_555
C6 C3 C5 30.132 1_555 1_555 1_555
C6 C3 C2 61.676 1_555 1_555 1_555
C6 C3 C4 60.031 1_555 1_555 1_555
O3 C3 C6 119.1(6) 1_555 1_555 1_555
O3 C3 C1 26.3(13) 1_555 1_555 1_555
O3 C3 C7 88.2(6) 1_555 1_555 1_555
O3 C3 C5 149.2(6) 1_555 1_555 1_555
O3 C3 C2 57.4(6) 1_555 1_555 1_555
O3 C3 C4 178.8(6) 1_555 1_555 1_555
C3 C4 C5 120.098 1_555 1_555 1_555
C6 C4 C3 90.123 1_555 1_555 1_555
C6 C4 C5 29.978 1_555 1_555 1_555
C2 C4 C6 60.682 1_555 1_555 1_555
C2 C4 C3 29.445 1_555 1_555 1_555
C2 C4 C5 90.654 1_555 1_555 1_555
C7 C4 C2 30.357 1_555 1_555 1_555
C7 C4 C6 30.353 1_555 1_555 1_555
C7 C4 C3 59.780 1_555 1_555 1_555
C7 C4 C5 60.330 1_555 1_555 1_555
C6 C5 C4 120.430 1_555 1_555 1_555
C3 C5 C6 90.431 1_555 1_555 1_555
C3 C5 C4 30.002 1_555 1_555 1_555
C8 C5 C3 121.327 1_555 1_555 1_555
C8 C5 C6 30.905 1_555 1_555 1_555
C8 C5 C4 151.329 1_555 1_555 1_555
C7 C5 C8 60.847 1_555 1_555 1_555
C7 C5 C3 60.496 1_555 1_555 1_555
C7 C5 C6 29.941 1_555 1_555 1_555
C7 C5 C4 90.490 1_555 1_555 1_555
C2 C5 C7 30.504 1_555 1_555 1_555
C2 C5 C8 91.311 1_555 1_555 1_555
C2 C5 C3 30.017 1_555 1_555 1_555
C2 C5 C6 60.420 1_555 1_555 1_555
C2 C5 C4 60.018 1_555 1_555 1_555
C8 C6 C5 118.194 1_555 1_555 1_555
C7 C6 C8 120.900 1_555 1_555 1_555
C7 C6 C5 120.905 1_555 1_555 1_555
C9 C6 C7 91.302 1_555 1_555 1_555
C9 C6 C8 29.599 1_555 1_555 1_555
C9 C6 C5 147.793 1_555 1_555 1_555
C4 C6 C9 177.363 1_555 1_555 1_555
C4 C6 C7 91.315 1_555 1_555 1_555
C4 C6 C8 147.782 1_555 1_555 1_555
C4 C6 C5 29.592 1_555 1_555 1_555
C12 C6 C4 122.365 1_555 1_555 1_555
C12 C6 C9 60.262 1_555 1_555 1_555
C12 C6 C7 31.104 1_555 1_555 1_555
C12 C6 C8 89.847 1_555 1_555 1_555
C12 C6 C5 151.905 1_555 1_555 1_555
C2 C6 C12 62.190 1_555 1_555 1_555
C2 C6 C4 60.282 1_555 1_555 1_555
C2 C6 C9 122.322 1_555 1_555 1_555
C2 C6 C7 31.086 1_555 1_555 1_555
C2 C6 C8 151.876 1_555 1_555 1_555
C2 C6 C5 89.869 1_555 1_555 1_555
C10 C6 C2 92.538 1_555 1_555 1_555
C10 C6 C12 30.435 1_555 1_555 1_555
C10 C6 C4 152.793 1_555 1_555 1_555
C10 C6 C9 29.830 1_555 1_555 1_555
C10 C6 C7 61.481 1_555 1_555 1_555
C10 C6 C8 59.425 1_555 1_555 1_555
C10 C6 C5 177.500 1_555 1_555 1_555
C3 C6 C10 122.959 1_555 1_555 1_555
C3 C6 C2 30.438 1_555 1_555 1_555
C3 C6 C12 92.560 1_555 1_555 1_555
C3 C6 C4 29.846 1_555 1_555 1_555
C3 C6 C9 152.760 1_555 1_555 1_555
C3 C6 C7 61.479 1_555 1_555 1_555
C3 C6 C8 177.387 1_555 1_555 1_555
C3 C6 C5 59.437 1_555 1_555 1_555
C2 C7 C12 124.393 1_555 1_555 1_555
C6 C7 C2 117.823 1_555 1_555 1_555
C6 C7 C12 117.784 1_555 1_555 1_555
C10 C7 C6 87.590 1_555 1_555 1_555
C10 C7 C2 154.452 1_555 1_555 1_555
C10 C7 C12 30.306 1_555 1_555 1_555
C3 C7 C10 175.177 1_555 1_555 1_555
C3 C7 C6 87.598 1_555 1_555 1_555
C3 C7 C2 30.314 1_555 1_555 1_555
C3 C7 C12 154.516 1_555 1_555 1_555
C5 C7 C3 58.452 1_555 1_555 1_555
C5 C7 C10 116.740 1_555 1_555 1_555
C5 C7 C6 29.153 1_555 1_555 1_555
C5 C7 C2 88.718 1_555 1_555 1_555
C5 C7 C12 146.851 1_555 1_555 1_555
C8 C7 C5 58.311 1_555 1_555 1_555
C8 C7 C3 116.749 1_555 1_555 1_555
C8 C7 C10 58.436 1_555 1_555 1_555
C8 C7 C6 29.158 1_555 1_555 1_555
C8 C7 C2 146.888 1_555 1_555 1_555
C8 C7 C12 88.676 1_555 1_555 1_555
C1 C7 C8 168.0(9) 1_555 1_555 1_555
C1 C7 C5 116.6(9) 1_555 1_555 1_555
C1 C7 C3 59.1(9) 1_555 1_555 1_555
C1 C7 C10 125.6(9) 1_555 1_555 1_555
C1 C7 C6 144.7(8) 1_555 1_555 1_555
C1 C7 C2 29.2(10) 1_555 1_555 1_555
C1 C7 C12 96.4(9) 1_555 1_555 1_555
C13 C7 C1 73.1(15) 1_555 1_555 1_555
C13 C7 C8 113.6(13) 1_555 1_555 1_555
C13 C7 C5 167.8(11) 1_555 1_555 1_555
C13 C7 C3 128.9(13) 1_555 1_555 1_555
C13 C7 C10 55.9(13) 1_555 1_555 1_555
C13 C7 C6 142.1(12) 1_555 1_555 1_555
C13 C7 C2 99.4(13) 1_555 1_555 1_555
C13 C7 C12 25.9(13) 1_555 1_555 1_555
C9 C7 C13 84.9(13) 1_555 1_555 1_555
C9 C7 C1 153.2(10) 1_555 1_555 1_555
C9 C7 C8 29.180 1_555 1_555 1_555
C9 C7 C5 87.491 1_555 1_555 1_555
C9 C7 C3 145.920 1_555 1_555 1_555
C9 C7 C10 29.261 1_555 1_555 1_555
C9 C7 C6 58.338 1_555 1_555 1_555
C9 C7 C2 175.082 1_555 1_555 1_555
C9 C7 C12 59.540 1_555 1_555 1_555
C4 C7 C9 116.670 1_555 1_555 1_555
C4 C7 C13 156.7(13) 1_555 1_555 1_555
C4 C7 C1 87.9(9) 1_555 1_555 1_555
C4 C7 C8 87.490 1_555 1_555 1_555
C4 C7 C5 29.180 1_555 1_555 1_555
C4 C7 C3 29.275 1_555 1_555 1_555
C4 C7 C10 145.919 1_555 1_555 1_555
C4 C7 C6 58.332 1_555 1_555 1_555
C4 C7 C2 59.569 1_555 1_555 1_555
C4 C7 C12 175.238 1_555 1_555 1_555
O5 C7 C4 132.8(6) 1_555 1_555 1_555
O5 C7 C9 102.2(7) 1_555 1_555 1_555
O5 C7 C13 25.1(14) 1_555 1_555 1_555
O5 C7 C1 63.0(12) 1_555 1_555 1_555
O5 C7 C8 127.3(8) 1_555 1_555 1_555
O5 C7 C5 150.7(7) 1_555 1_555 1_555
O5 C7 C3 108.6(6) 1_555 1_555 1_555
O5 C7 C10 75.8(6) 1_555 1_555 1_555
O5 C7 C6 147.8(9) 1_555 1_555 1_555
O5 C7 C2 82.6(7) 1_555 1_555 1_555
O5 C7 C12 48.6(6) 1_555 1_555 1_555
O2 C7 O5 58.5(10) 1_555 1_555 1_555
O2 C7 C4 108.9(5) 1_555 1_555 1_555
O2 C7 C9 127.9(5) 1_555 1_555 1_555
O2 C7 C13 57.5(13) 1_555 1_555 1_555
O2 C7 C1 25.6(12) 1_555 1_555 1_555
O2 C7 C8 149.7(5) 1_555 1_555 1_555
O2 C7 C5 134.4(5) 1_555 1_555 1_555
O2 C7 C3 82.0(5) 1_555 1_555 1_555
O2 C7 C10 102.3(5) 1_555 1_555 1_555
O2 C7 C6 153.5(5) 1_555 1_555 1_555
O2 C7 C2 53.9(5) 1_555 1_555 1_555
O2 C7 C12 75.8(5) 1_555 1_555 1_555
C6 C8 C9 120.406 1_555 1_555 1_555
C10 C8 C6 90.432 1_555 1_555 1_555
C10 C8 C9 29.981 1_555 1_555 1_555
C5 C8 C10 121.329 1_555 1_555 1_555
C5 C8 C6 30.900 1_555 1_555 1_555
C5 C8 C9 151.306 1_555 1_555 1_555
C7 C8 C5 60.842 1_555 1_555 1_555
C7 C8 C10 60.495 1_555 1_555 1_555
C7 C8 C6 29.942 1_555 1_555 1_555
C7 C8 C9 90.465 1_555 1_555 1_555
C12 C8 C7 30.511 1_555 1_555 1_555
C12 C8 C5 91.314 1_555 1_555 1_555
C12 C8 C10 30.019 1_555 1_555 1_555
C12 C8 C6 60.427 1_555 1_555 1_555
C12 C8 C9 59.999 1_555 1_555 1_555
C10 C9 C8 120.126 1_555 1_555 1_555
C6 C9 C10 90.137 1_555 1_555 1_555
C6 C9 C8 29.995 1_555 1_555 1_555
C12 C9 C6 60.687 1_555 1_555 1_555
C12 C9 C10 29.457 1_555 1_555 1_555
C12 C9 C8 90.670 1_555 1_555 1_555
C7 C9 C12 30.360 1_555 1_555 1_555
C7 C9 C6 30.360 1_555 1_555 1_555
C7 C9 C10 59.788 1_555 1_555 1_555
C7 C9 C8 60.355 1_555 1_555 1_555
C12 C10 C9 121.688 1_555 1_555 1_555
C8 C10 C12 91.796 1_555 1_555 1_555
C8 C10 C9 29.894 1_555 1_555 1_555
C13 C10 C8 127.4(12) 1_555 1_555 1_555
C13 C10 C12 36.7(11) 1_555 1_555 1_555
C13 C10 C9 156.3(13) 1_555 1_555 1_555
C7 C10 C13 67.3(11) 1_555 1_555 1_555
C7 C10 C8 61.069 1_555 1_555 1_555
C7 C10 C12 30.796 1_555 1_555 1_555
C7 C10 C9 90.951 1_555 1_555 1_555
O4 C10 C7 92.0(6) 1_555 1_555 1_555
O4 C10 C13 28.5(14) 1_555 1_555 1_555
O4 C10 C8 152.8(6) 1_555 1_555 1_555
O4 C10 C12 61.6(6) 1_555 1_555 1_555
O4 C10 C9 174.1(5) 1_555 1_555 1_555
C6 C10 O4 122.9(6) 1_555 1_555 1_555
C6 C10 C7 30.929 1_555 1_555 1_555
C6 C10 C13 97.7(12) 1_555 1_555 1_555
C6 C10 C8 30.142 1_555 1_555 1_555
C6 C10 C12 61.666 1_555 1_555 1_555
C6 C10 C9 60.032 1_555 1_555 1_555
C7 C12 C10 118.897 1_555 1_555 1_555
C13 C12 C7 130(2) 1_555 1_555 1_555
C13 C12 C10 110(2) 1_555 1_555 1_555
O5 C12 C13 31(2) 1_555 1_555 1_555
O5 C12 C7 103.7(7) 1_555 1_555 1_555
O5 C12 C10 128.2(8) 1_555 1_555 1_555
O4 C12 O5 60.5(10) 1_555 1_555 1_555
O4 C12 C13 29(2) 1_555 1_555 1_555
O4 C12 C7 152.2(9) 1_555 1_555 1_555
O4 C12 C10 87.4(8) 1_555 1_555 1_555
C9 C12 O4 116.1(8) 1_555 1_555 1_555
C9 C12 O5 145.1(10) 1_555 1_555 1_555
C9 C12 C13 138(2) 1_555 1_555 1_555
C9 C12 C7 90.100 1_555 1_555 1_555
C9 C12 C10 28.855 1_555 1_555 1_555
C6 C12 C9 59.051 1_555 1_555 1_555
C6 C12 O4 171.7(5) 1_555 1_555 1_555
C6 C12 O5 127.6(8) 1_555 1_555 1_555
C6 C12 C13 158(2) 1_555 1_555 1_555
C6 C12 C7 31.112 1_555 1_555 1_555
C6 C12 C10 87.899 1_555 1_555 1_555
C2 C12 C6 58.917 1_555 1_555 1_555
C2 C12 C9 117.849 1_555 1_555 1_555
C2 C12 O4 124.9(9) 1_555 1_555 1_555
C2 C12 O5 80.9(7) 1_555 1_555 1_555
C2 C12 C13 103(2) 1_555 1_555 1_555
C2 C12 C7 27.805 1_555 1_555 1_555
C2 C12 C10 146.514 1_555 1_555 1_555
C8 C12 C2 88.606 1_555 1_555 1_555
C8 C12 C6 29.726 1_555 1_555 1_555
C8 C12 C9 29.331 1_555 1_555 1_555
C8 C12 O4 145.1(8) 1_555 1_555 1_555
C8 C12 O5 144.9(10) 1_555 1_555 1_555
C8 C12 C13 163.3(18) 1_555 1_555 1_555
C8 C12 C7 60.813 1_555 1_555 1_555
C8 C12 C10 58.185 1_555 1_555 1_555
O2 C12 C8 130.3(5) 1_555 1_555 1_555
O2 C12 C2 51.7(6) 1_555 1_555 1_555
O2 C12 C6 104.9(5) 1_555 1_555 1_555
O2 C12 C9 149.2(5) 1_555 1_555 1_555
O2 C12 O4 76.0(11) 1_555 1_555 1_555
O2 C12 O5 65.7(12) 1_555 1_555 1_555
O2 C12 C13 66.1(19) 1_555 1_555 1_555
O2 C12 C7 76.5(6) 1_555 1_555 1_555
O2 C12 C10 148.3(6) 1_555 1_555 1_555
C1 C12 O2 24.3(11) 1_555 1_555 1_555
C1 C12 C8 116.6(7) 1_555 1_555 1_555
C1 C12 C2 29.4(8) 1_555 1_555 1_555
C1 C12 C6 87.5(8) 1_555 1_555 1_555
C1 C12 C9 144.7(7) 1_555 1_555 1_555
C1 C12 O4 95.7(12) 1_555 1_555 1_555
C1 C12 O5 63.6(11) 1_555 1_555 1_555
C1 C12 C13 77(2) 1_555 1_555 1_555
C1 C12 C7 56.7(8) 1_555 1_555 1_555
C1 C12 C10 166.9(8) 1_555 1_555 1_555

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 3.49500 7934.32060 7674.00000 0.00013
2 3.51000 7912.75738 7575.00000 0.00013
3 3.52500 7891.56201 7781.00000 0.00013
4 3.54000 7870.72954 7820.00000 0.00013
5 3.55500 7850.25501 7427.00000 0.00013
6 3.57000 7830.13358 7693.00000 0.00013
7 3.58500 7810.36043 7615.00000 0.00013
8 3.60000 7790.93081 7622.00000 0.00013
9 3.61500 7771.84002 7921.00000 0.00013
10 3.63000 7753.08341 7805.00000 0.00013
11 3.64500 7734.65641 7805.00000 0.00013
12 3.66000 7716.55448 7553.00000 0.00013
13 3.67500 7698.77315 7502.00000 0.00013
14 3.69000 7681.30801 7669.00000 0.00013
15 3.70500 7664.15469 7676.00000 0.00013
16 3.72000 7647.30889 7578.00000 0.00013
17 3.73500 7630.76637 7754.00000 0.00013
18 3.75000 7614.52292 7645.00000 0.00013
19 3.76500 7598.57442 7588.00000 0.00013
20 3.78000 7582.91679 7352.00000 0.00014
21 3.79500 7567.54601 7432.00000 0.00013
22 3.81000 7552.45812 7455.00000 0.00013
23 3.82500 7537.64921 7813.00000 0.00013
24 3.84000 7523.11544 7313.00000 0.00014
25 3.85500 7508.85301 7404.00000 0.00014
26 3.87000 7494.85820 7188.00000 0.00014
27 3.88500 7481.12735 7319.00000 0.00014
28 3.90000 7467.65684 7342.00000 0.00014
29 3.91500 7454.44314 7355.00000 0.00014
30 3.93000 7441.48274 7316.00000 0.00014
31 3.94500 7428.77224 7418.00000 0.00013
32 3.96000 7416.30828 7325.00000 0.00014
33 3.97500 7404.08757 7346.00000 0.00014
34 3.99000 7392.10688 7491.00000 0.00013
35 4.00500 7380.36306 7343.00000 0.00014
36 4.02000 7368.85302 7257.00000 0.00014
37 4.03500 7357.57375 7408.00000 0.00013
38 4.05000 7346.52231 7292.00000 0.00014
39 4.06500 7335.69582 7336.00000 0.00014
40 4.08000 7325.09151 7366.00000 0.00014
41 4.09500 7314.70667 7332.00000 0.00014
42 4.11000 7304.53867 7432.00000 0.00013
43 4.12500 7294.58498 7167.00000 0.00014
44 4.14000 7284.84315 7260.00000 0.00014
45 4.15500 7275.31084 7380.00000 0.00014
46 4.17000 7265.98578 7240.00000 0.00014
47 4.18500 7256.86584 7420.00000 0.00013
48 4.20000 7247.94896 7185.00000 0.00014
49 4.21500 7239.23323 6956.00000 0.00014
50 4.23000 7230.71685 7210.00000 0.00014
51 4.24500 7222.39815 7234.00000 0.00014
52 4.26000 7214.27559 6965.00000 0.00014
53 4.27500 7206.34778 7170.00000 0.00014
54 4.29000 7198.61351 7168.00000 0.00014
55 4.30500 7191.07171 7150.00000 0.00014
56 4.32000 7183.72153 7558.00000 0.00013
57 4.33500 7176.56229 7316.00000 0.00014
58 4.35000 7169.59355 7340.00000 0.00014
59 4.36500 7162.81510 7104.00000 0.00014
60 4.38000 7156.22700 7195.00000 0.00014
61 4.39500 7149.82959 7155.00000 0.00014
62 4.41000 7143.62357 7366.00000 0.00014
63 4.42500 7137.60994 7194.00000 0.00014
64 4.44000 7131.79017 7293.00000 0.00014
65 4.45500 7126.16613 7219.00000 0.00014
66 4.47000 7120.74024 7277.00000 0.00014
67 4.48500 7115.51550 7062.00000 0.00014
68 4.50000 7110.49556 7084.00000 0.00014
69 4.51500 7105.68489 7178.00000 0.00014
70 4.53000 7101.08881 7606.00000 0.00013
71 4.54500 7096.71372 7130.00000 0.00014
72 4.56000 7092.56727 7216.00000 0.00014
73 4.57500 7088.65857 6972.00000 0.00014
74 4.59000 7084.99852 7116.00000 0.00014
75 4.60500 7081.60017 7261.00000 0.00014
76 4.62000 7078.47923 7181.00000 0.00014
77 4.63500 7075.65467 7154.00000 0.00014
78 4.65000 7073.14964 7359.00000 0.00014
79 4.66500 7070.99263 7318.00000 0.00014
80 4.68000 7069.21921 7239.00000 0.00014
81 4.69500 7067.87510 7449.00000 0.00013
82 4.71000 7067.02271 7421.00000 0.00013
83 4.72500 7066.75782 7319.00000 0.00014
84 4.74000 7067.25163 7366.00000 0.00014
85 4.75500 7068.84552 7393.00000 0.00014
86 4.77000 7072.22702 7484.00000 0.00013
87 4.78500 7078.68020 7537.00000 0.00013
88 4.80000 7090.31549 7486.00000 0.00013
89 4.81500 7110.08360 7668.00000 0.00013
90 4.83000 7141.35846 7435.00000 0.00013
91 4.84500 7187.00310 7621.00000 0.00013
92 4.86000 7248.21746 7808.00000 0.00013
93 4.87500 7324.05329 7619.00000 0.00013
94 4.89000 7412.08989 7884.00000 0.00013
95 4.90500 7509.55158 7827.00000 0.00013
96 4.92000 7614.11392 7666.00000 0.00013
97 4.93500 7724.22058 7988.00000 0.00013
98 4.95000 7839.02797 8221.00000 0.00012
99 4.96500 7958.18655 7826.00000 0.00013
100 4.98000 8081.62686 8202.00000 0.00012
101 4.99500 8209.41919 8337.00000 0.00012
102 5.01000 8341.70255 8367.00000 0.00012
103 5.02500 8478.65522 8907.00000 0.00011
104 5.04000 8620.48453 8687.00000 0.00012
105 5.05500 8767.42385 8948.00000 0.00011
106 5.07000 8919.73238 8785.00000 0.00011
107 5.08500 9077.69604 8977.00000 0.00011
108 5.10000 9241.62904 9185.00000 0.00011
109 5.11500 9411.87606 9562.00000 0.00010
110 5.13000 9588.81502 9490.00000 0.00011
111 5.14500 9772.86030 9818.00000 0.00010
112 5.16000 9964.46670 9934.00000 0.00010
113 5.17500 10164.13403 10168.00000 0.00010
114 5.19000 10372.41250 10105.00000 0.00010
115 5.20500 10589.90900 10341.00000 0.00010
116 5.22000 10817.29449 10670.00000 0.00009
117 5.23500 11055.31269 11445.00000 0.00009
118 5.25000 11304.79023 11165.00000 0.00009
119 5.26500 11566.64874 11631.00000 0.00009
120 5.28000 11841.91920 11348.00000 0.00009
121 5.29500 12131.75900 11855.00000 0.00008
122 5.31000 12437.47252 12269.00000 0.00008
123 5.32500 12760.53599 12664.00000 0.00008
124 5.34000 13102.62766 12899.00000 0.00008
125 5.35500 13465.66489 13677.00000 0.00007
126 5.37000 13851.85000 13965.00000 0.00007
127 5.38500 14263.72737 14378.00000 0.00007
128 5.40000 14704.25552 15143.00000 0.00007
129 5.41500 15176.89883 15447.00000 0.00006
130 5.43000 15685.74595 15909.00000 0.00006
131 5.44500 16235.66463 16573.00000 0.00006
132 5.46000 16832.50762 17120.00000 0.00006
133 5.47500 17483.39158 18075.00000 0.00006
134 5.49000 18197.08359 18975.00000 0.00005
135 5.50500 18984.55207 19481.00000 0.00005
136 5.52000 19859.78193 20751.00000 0.00005
137 5.53500 20841.04396 21294.00000 0.00005
138 5.55000 21953.00884 22568.00000 0.00004
139 5.56500 23230.51642 24459.00000 0.00004
140 5.58000 24725.47383 25479.00000 0.00004
141 5.59500 26518.54455 27840.00000 0.00004
142 5.61000 28734.10799 29079.00000 0.00003
143 5.62500 31544.93099 31173.00000 0.00003
144 5.64000 35130.65304 35197.00000 0.00003
145 5.65500 39541.17459 39722.00000 0.00003
146 5.67000 44458.85945 41926.00000 0.00002
147 5.68500 48973.55502 48780.00000 0.00002
148 5.70000 51591.73925 50000.00000 0.00002
149 5.71500 50676.37105 46731.00000 0.00002
150 5.73000 45446.33427 44523.00000 0.00002
151 5.74500 37056.30994 38499.00000 0.00003
152 5.76000 27996.98248 30081.00000 0.00003
153 5.77500 20302.67615 19617.00000 0.00005
154 5.79000 14826.37955 13774.00000 0.00007
155 5.80500 11459.89423 11040.00000 0.00009
156 5.82000 9619.22067 9838.00000 0.00010
157 5.83500 8678.97179 8932.00000 0.00011
158 5.85000 8192.23886 8554.00000 0.00012
159 5.86500 7911.98317 8142.00000 0.00012
160 5.88000 7725.11305 7844.00000 0.00013
161 5.89500 7585.63903 7376.00000 0.00014
162 5.91000 7474.98313 7332.00000 0.00014
163 5.92500 7384.49731 7256.00000 0.00014
164 5.94000 7309.18579 7502.00000 0.00013
165 5.95500 7245.67445 7070.00000 0.00014
166 5.97000 7191.51113 7126.00000 0.00014
167 5.98500 7144.85564 6744.00000 0.00015
168 6.00000 7104.30119 6879.00000 0.00015
169 6.01500 7068.75696 6899.00000 0.00014
170 6.03000 7037.36632 6828.00000 0.00015
171 6.04500 7009.44886 6770.00000 0.00015
172 6.06000 6984.45852 6934.00000 0.00014
173 6.07500 6961.95280 6737.00000 0.00015
174 6.09000 6941.56998 6770.00000 0.00015
175 6.10500 6923.01198 6827.00000 0.00015
176 6.12000 6906.03130 6773.00000 0.00015
177 6.13500 6890.42098 6665.00000 0.00015
178 6.15000 6876.00688 6774.00000 0.00015
179 6.16500 6862.64155 6687.00000 0.00015
180 6.18000 6850.19947 6760.00000 0.00015
181 6.19500 6838.57318 6816.00000 0.00015
182 6.21000 6827.67026 6699.00000 0.00015
183 6.22500 6817.41085 6723.00000 0.00015
184 6.24000 6807.72563 6574.00000 0.00015
185 6.25500 6798.55417 6644.00000 0.00015
186 6.27000 6789.84363 6726.00000 0.00015
187 6.28500 6781.54757 6572.00000 0.00015
188 6.30000 6773.62508 6795.00000 0.00015
189 6.31500 6766.04000 6477.00000 0.00015
190 6.33000 6758.76024 6464.00000 0.00015
191 6.34500 6751.75725 6618.00000 0.00015
192 6.36000 6745.00557 6745.00000 0.00015
193 6.37500 6738.48242 6335.00000 0.00016
194 6.39000 6732.16737 6554.00000 0.00015
195 6.40500 6726.04204 6618.00000 0.00015
196 6.42000 6720.08988 6495.00000 0.00015
197 6.43500 6714.29594 6819.00000 0.00015
198 6.45000 6708.64667 6668.00000 0.00015
199 6.46500 6703.12980 6712.00000 0.00015
200 6.48000 6697.73416 6545.00000 0.00015
201 6.49500 6692.44959 6539.00000 0.00015
202 6.51000 6687.26682 6581.00000 0.00015
203 6.52500 6682.17737 6727.00000 0.00015
204 6.54000 6677.17349 6563.00000 0.00015
205 6.55500 6672.24808 6642.00000 0.00015
206 6.57000 6667.39459 6573.00000 0.00015
207 6.58500 6662.60703 6603.00000 0.00015
208 6.60000 6657.87987 6436.00000 0.00016
209 6.61500 6653.20801 6466.00000 0.00015
210 6.63000 6648.58674 6405.00000 0.00016
211 6.64500 6644.01172 6851.00000 0.00015
212 6.66000 6639.47892 6426.00000 0.00016
213 6.67500 6634.98461 6492.00000 0.00015
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1981 33.19500 2763.47865 2964.00000 0.00034
1982 33.21000 2694.93842 2903.00000 0.00034
1983 33.22500 2589.69757 2893.00000 0.00035
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4512 71.16000 861.61381 834.00000 0.00120
4513 71.17500 863.18325 818.00000 0.00122
4514 71.19000 865.26699 827.00000 0.00121
4515 71.20500 867.94252 866.00000 0.00115
4516 71.22000 871.28469 890.00000 0.00112
4517 71.23500 875.37531 855.00000 0.00117
4518 71.25000 880.31208 870.00000 0.00115
4519 71.26500 886.21745 896.00000 0.00112
4520 71.28000 893.24735 925.00000 0.00108
4521 71.29500 901.59840 973.00000 0.00103
4522 71.31000 911.51032 996.00000 0.00100
4523 71.32500 923.25698 1016.00000 0.00098
4524 71.34000 937.11461 1039.00000 0.00096
4525 71.35500 953.31051 1052.00000 0.00095
4526 71.37000 971.92127 1067.00000 0.00094
4527 71.38500 992.79555 1123.00000 0.00089
4528 71.40000 1015.48733 1119.00000 0.00089
4529 71.41500 1039.22529 1161.00000 0.00086
4530 71.43000 1062.89463 1191.00000 0.00084
4531 71.44500 1085.01794 1179.00000 0.00085
4532 71.46000 1103.79421 1145.00000 0.00087
4533 71.47500 1117.34166 1195.00000 0.00084
4534 71.49000 1124.24355 1188.00000 0.00084
4535 71.50500 1124.17232 1261.00000 0.00079
4536 71.52000 1118.15833 1185.00000 0.00084
4537 71.53500 1108.23916 1166.00000 0.00086
4538 71.55000 1096.70681 1151.00000 0.00087
4539 71.56500 1085.39709 1107.00000 0.00090
4540 71.58000 1075.28529 1092.00000 0.00092
4541 71.59500 1066.42158 1112.00000 0.00090
4542 71.61000 1058.08616 1082.00000 0.00092
4543 71.62500 1049.19797 1060.00000 0.00094
4544 71.64000 1038.84334 1034.00000 0.00097
4545 71.65500 1026.74089 1011.00000 0.00099
4546 71.67000 1013.29455 1026.00000 0.00097
4547 71.68500 999.40472 1003.00000 0.00100
4548 71.70000 986.07133 996.00000 0.00100
4549 71.71500 974.10407 996.00000 0.00100
4550 71.73000 964.01788 961.00000 0.00104
4551 71.74500 956.06715 955.00000 0.00105
4552 71.76000 950.33057 962.00000 0.00104
4553 71.77500 946.79731 963.00000 0.00104
4554 71.79000 945.41041 972.00000 0.00103
4555 71.80500 946.05937 949.00000 0.00105
4556 71.82000 948.55302 971.00000 0.00103
4557 71.83500 952.59751 981.00000 0.00102
4558 71.85000 957.75394 976.00000 0.00102
4559 71.86500 963.43367 996.00000 0.00100
4560 71.88000 968.93988 972.00000 0.00103
4561 71.89500 973.54591 938.00000 0.00107
4562 71.91000 976.57666 982.00000 0.00102
4563 71.92500 977.47761 972.00000 0.00103
4564 71.94000 975.88808 929.00000 0.00108
4565 71.95500 971.74264 944.00000 0.00106
4566 71.97000 965.36741 989.00000 0.00101
4567 71.98500 957.47343 936.00000 0.00107
4568 72.00000 948.98325 968.00000 0.00103
4569 72.01500 940.75693 980.00000 0.00102
4570 72.03000 933.36052 978.00000 0.00102
4571 72.04500 926.98216 925.00000 0.00108
4572 72.06000 921.50840 940.00000 0.00106
4573 72.07500 916.69312 915.00000 0.00109
4574 72.09000 912.31760 940.00000 0.00106
4575 72.10500 908.26979 898.00000 0.00111
4576 72.12000 904.53986 944.00000 0.00106
4577 72.13500 901.17648 887.00000 0.00113
4578 72.15000 898.25784 906.00000 0.00110
4579 72.16500 895.85730 901.00000 0.00111
4580 72.18000 894.02912 875.00000 0.00114
4581 72.19500 892.80579 869.00000 0.00115
4582 72.21000 892.19047 933.00000 0.00107
4583 72.22500 892.16386 910.00000 0.00110
4584 72.24000 892.70283 893.00000 0.00112
4585 72.25500 893.80229 887.00000 0.00113
4586 72.27000 895.48555 891.00000 0.00112
4587 72.28500 897.79247 893.00000 0.00112
4588 72.30000 900.74496 913.00000 0.00110
4589 72.31500 904.29791 872.00000 0.00115
4590 72.33000 908.28572 900.00000 0.00111
4591 72.34500 912.37917 908.00000 0.00110
4592 72.36000 916.08034 896.00000 0.00112
4593 72.37500 918.79331 904.00000 0.00111
4594 72.39000 919.98442 888.00000 0.00113
4595 72.40500 919.37597 901.00000 0.00111
4596 72.42000 917.05580 895.00000 0.00112
4597 72.43500 913.42329 877.00000 0.00114
4598 72.45000 909.01482 878.00000 0.00114
4599 72.46500 904.32703 899.00000 0.00111
4600 72.48000 899.71623 850.00000 0.00118
4601 72.49500 895.40855 874.00000 0.00114
4602 72.51000 891.48731 869.00000 0.00115
4603 72.52500 887.97789 858.00000 0.00117
4604 72.54000 884.88924 901.00000 0.00111
4605 72.55500 882.26184 857.00000 0.00117
4606 72.57000 880.21150 869.00000 0.00115
4607 72.58500 878.96077 857.00000 0.00117
4608 72.60000 878.83989 832.00000 0.00120

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Ga1_8_Full_2.cif    
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Ga1_8_Full_2.cif    
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Ga1_8_Full_2.cif    
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM003_Ga1_8_Full_2.cif    
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Ga1_8_Full_2.cif    
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Ga1_8_Full_2.cif    
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Ga1_8_Full_2.cif    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     293.84 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Ga1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Ga1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Ga1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Ga1_8_Full_2.cif    
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Ga1_8_Full_2.cif    
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT341_Ga1_8_Full_2.cif    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;

# end Validation Reply Form
#--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_Ga14
_database_code_depnum_ccdc_archive 'CCDC 1981189'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;


#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C48 Ga4 O28'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C48 Ga4 O28'
_chemical_formula_weight         1303.36
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0513
_pd_proc_ls_prof_wR_factor       0.0743
_pd_proc_ls_prof_wR_expected     0.0271
_refine_ls_R_I_factor            0.0572
_refine_ls_goodness_of_fit_all   2.74312


#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   21.3392(3)
_cell_length_b                   21.3392(3)
_cell_length_c                   6.71422(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3057.40(11)
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P42/nmc
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z '
'-x+1/2, -y+1/2, z '
'-x+1/2, y, z '
'-y, -x, -z+1/2 '
'-y, x+1/2, -z+1/2 '
'-y+1/2, -x+1/2, z+1/2 '
'-y+1/2, x, z+1/2 '
'y, -x+1/2, z+1/2 '
'y, x, z+1/2 '
'y+1/2, -x, -z+1/2 '
'y+1/2, x+1/2, -z+1/2 '
'x, -y+1/2, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, y+1/2, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 8 0.5 0.5 0 1 0.20(13)
O1 O 8 0.4720(5) 0.5280(5) 0.25 1 1.0(3)
O2 O 16 0.4921(9) 0.4124(7) 0.070(3) 1 1.0(3)
O3 O 16 0.4990(10) 0.4129(8) 0.407(3) 1 1.0(3)
C1 C 16 0.4903(10) 0.3873(7) 0.240(5) 1 0.2(3)
C2 C 16 0.47467 0.31697 0.27392 1 0.2(3)
C3 C 16 0.50016 0.28316 0.1137 1 0.2(3)
C4 C 16 0.44475 0.2834 0.43096 1 0.2(3)
C5 C 16 0.41262 0.31502 0.58551 1 0.2(3)
C6 C 16 0.38068 0.28183 0.73289 1 0.2(3)
Ow1 O 16 0.1551(7) 0.6840(8) 0.4272(18) 1.000(12) 8.0(9)

# 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
Ga1 O1 1.879(6) 1_555 10_554
Ga1 O1 1.879(6) 1_555 1_555
Ga1 O2 1.935(16) 1_555 14_665
Ga1 O2 1.935(16) 1_555 1_555
Ga1 O3 1.959(16) 1_555 10_554
Ga1 O3 1.959(16) 1_555 5_665
Ga1 C1 2.90(2) 1_555 1_555
Ga1 C1 2.90(2) 1_555 14_665
Ga1 C1 2.98(2) 1_555 10_554
Ga1 C1 2.98(2) 1_555 5_665
O1 Ga1 1.879(6) 1_555 1_555
O1 Ga1 1.879(6) 1_555 5_665
O1 O2 2.611(18) 1_555 10_555
O1 O2 2.611(18) 1_555 14_665
O1 O3 2.695(18) 1_555 10_554
O1 O3 2.695(18) 1_555 14_666
O1 O3 2.73(2) 1_555 1_555
O1 O3 2.73(2) 1_555 5_665
O1 O2 2.781(19) 1_555 1_555
O1 O2 2.781(19) 1_555 5_665
O1 C1 3.027(18) 1_555 1_555
O1 C1 3.027(18) 1_555 5_665
O2 C1 1.26(3) 1_555 1_555
O2 Ga1 1.935(16) 1_555 1_555
O2 O3 2.27(3) 1_555 1_555
O2 C2 2.482(17) 1_555 1_555
O2 O1 2.611(18) 1_555 10_554
O2 O3 2.73(3) 1_555 10_554
O2 O3 2.78(3) 1_555 5_665
O2 C3 2.778(16) 1_555 1_555
O2 O1 2.781(19) 1_555 1_555
O3 C1 1.27(3) 1_555 1_555
O3 Ga1 1.959(16) 1_555 5_665
O3 O2 2.27(3) 1_555 1_555
O3 C2 2.295(17) 1_555 1_555
O3 O1 2.695(18) 1_555 10_555
O3 O2 2.73(3) 1_555 10_555
O3 O1 2.73(2) 1_555 1_555
O3 O2 2.78(3) 1_555 5_665
O3 C4 3.001(17) 1_555 1_555
O3 C5 3.032(18) 1_555 1_555
C1 O2 1.26(3) 1_555 1_555
C1 O3 1.27(3) 1_555 1_555
C1 C2 1.555(15) 1_555 1_555
C1 C3 2.388(18) 1_555 1_555
C1 C4 2.74(2) 1_555 1_555
C1 Ga1 2.90(2) 1_555 1_555
C1 Ga1 2.98(2) 1_555 5_665
C1 O1 3.027(18) 1_555 1_555
C2 C3 1.40486 1_555 1_555
C2 C4 1.42568 1_555 1_555
C2 C1 1.555(15) 1_555 1_555
C2 O3 2.295(17) 1_555 1_555
C2 C3 2.45328 1_555 13_555
C2 C4 2.47119 1_555 13_555
C2 C5 2.47624 1_555 1_555
C2 O2 2.482(17) 1_555 1_555
C2 C2 2.85818 1_555 13_555
C3 C2 1.40486 1_555 1_555
C3 C3 1.41522 1_555 13_555
C3 C1 2.388(18) 1_555 1_555
C3 C4 2.43632 1_555 1_555
C3 C2 2.45328 1_555 13_555
C3 O2 2.778(16) 1_555 1_555
C3 C4 2.82011 1_555 13_555
C4 C5 1.41498 1_555 1_555
C4 C4 1.42546 1_555 13_555
C4 C2 1.42568 1_555 1_555
C4 C3 2.43632 1_555 1_555
C4 C5 2.44085 1_555 13_555
C4 C6 2.44541 1_555 1_555
C4 C2 2.47119 1_555 13_555
C4 C1 2.74(2) 1_555 1_555
C4 C6 2.81362 1_555 13_555
C4 C3 2.82011 1_555 13_555
C4 O3 3.001(17) 1_555 1_555
C5 C6 1.39476 1_555 1_555
C5 C4 1.41498 1_555 1_555
C5 C6 2.39061 1_555 13_555
C5 C4 2.44085 1_555 13_555
C5 C2 2.47624 1_555 1_555
C5 C5 2.77495 1_555 13_555
C5 O3 3.032(18) 1_555 1_555
C6 C6 1.35845 1_555 13_555
C6 C5 1.39476 1_555 1_555
C6 C5 2.39061 1_555 13_555
C6 C4 2.44541 1_555 1_555
C6 C4 2.81362 1_555 13_555
Ow1 Ow1 2.53(3) 1_555 12_455
Ow1 Ow1 2.82(3) 1_555 13_565
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
O1 Ga1 O1 180.000 1_555 1_555 10_554
O2 Ga1 O1 86.4(6) 14_665 1_555 1_555
O2 Ga1 O1 93.6(6) 14_665 1_555 10_554
O2 Ga1 O2 180.000 1_555 1_555 14_665
O2 Ga1 O1 93.6(6) 1_555 1_555 1_555
O2 Ga1 O1 86.4(6) 1_555 1_555 10_554
O3 Ga1 O2 89.0(8) 10_554 1_555 1_555
O3 Ga1 O2 91.0(8) 10_554 1_555 14_665
O3 Ga1 O1 89.2(6) 10_554 1_555 1_555
O3 Ga1 O1 90.8(6) 10_554 1_555 10_554
O3 Ga1 O3 180.000 5_665 1_555 10_554
O3 Ga1 O2 91.0(8) 5_665 1_555 1_555
O3 Ga1 O2 89.0(8) 5_665 1_555 14_665
O3 Ga1 O1 90.8(6) 5_665 1_555 1_555
O3 Ga1 O1 89.2(6) 5_665 1_555 10_554
C1 Ga1 O3 84.3(7) 1_555 1_555 5_665
C1 Ga1 O3 95.7(7) 1_555 1_555 10_554
C1 Ga1 O2 19.7(8) 1_555 1_555 1_555
C1 Ga1 O2 160.3(8) 1_555 1_555 14_665
C1 Ga1 O1 75.2(6) 1_555 1_555 1_555
C1 Ga1 O1 104.8(6) 1_555 1_555 10_554
C1 Ga1 C1 180.0000000(4) 14_665 1_555 1_555
C1 Ga1 O3 95.7(7) 14_665 1_555 5_665
C1 Ga1 O3 84.3(7) 14_665 1_555 10_554
C1 Ga1 O2 160.3(8) 14_665 1_555 1_555
C1 Ga1 O2 19.7(8) 14_665 1_555 14_665
C1 Ga1 O1 104.8(6) 14_665 1_555 1_555
C1 Ga1 O1 75.2(6) 14_665 1_555 10_554
C1 Ga1 C1 77.9(7) 10_554 1_555 14_665
C1 Ga1 C1 102.1(7) 10_554 1_555 1_555
C1 Ga1 O3 162.2(8) 10_554 1_555 5_665
C1 Ga1 O3 17.8(8) 10_554 1_555 10_554
C1 Ga1 O2 90.2(7) 10_554 1_555 1_555
C1 Ga1 O2 89.8(7) 10_554 1_555 14_665
C1 Ga1 O1 106.9(6) 10_554 1_555 1_555
C1 Ga1 O1 73.1(6) 10_554 1_555 10_554
C1 Ga1 C1 179.9999988(5) 5_665 1_555 10_554
C1 Ga1 C1 102.1(7) 5_665 1_555 14_665
C1 Ga1 C1 77.9(7) 5_665 1_555 1_555
C1 Ga1 O3 17.8(8) 5_665 1_555 5_665
C1 Ga1 O3 162.2(8) 5_665 1_555 10_554
C1 Ga1 O2 89.8(7) 5_665 1_555 1_555
C1 Ga1 O2 90.2(7) 5_665 1_555 14_665
C1 Ga1 O1 73.1(6) 5_665 1_555 1_555
C1 Ga1 O1 106.9(6) 5_665 1_555 10_554
Ga1 O1 Ga1 126.6(8) 5_665 1_555 1_555
O2 O1 Ga1 47.7(4) 10_555 1_555 5_665
O2 O1 Ga1 142.8(5) 10_555 1_555 1_555
O2 O1 O2 164.2(10) 14_665 1_555 10_555
O2 O1 Ga1 142.8(5) 14_665 1_555 5_665
O2 O1 Ga1 47.7(4) 14_665 1_555 1_555
O3 O1 O2 63.1(6) 10_554 1_555 14_665
O3 O1 O2 114.0(6) 10_554 1_555 10_555
O3 O1 Ga1 146.9(5) 10_554 1_555 5_665
O3 O1 Ga1 46.6(4) 10_554 1_555 1_555
O3 O1 O3 160.6(10) 14_666 1_555 10_554
O3 O1 O2 114.0(6) 14_666 1_555 14_665
O3 O1 O2 63.1(6) 14_666 1_555 10_555
O3 O1 Ga1 46.6(4) 14_666 1_555 5_665
O3 O1 Ga1 146.9(5) 14_666 1_555 1_555
O3 O1 O3 92.4(5) 1_555 1_555 14_666
O3 O1 O3 102.8(7) 1_555 1_555 10_554
O3 O1 O2 134.0(7) 1_555 1_555 14_665
O3 O1 O2 61.4(6) 1_555 1_555 10_555
O3 O1 Ga1 45.8(4) 1_555 1_555 5_665
O3 O1 Ga1 89.6(6) 1_555 1_555 1_555
O3 O1 O3 76.8(9) 5_665 1_555 1_555
O3 O1 O3 102.8(7) 5_665 1_555 14_666
O3 O1 O3 92.4(5) 5_665 1_555 10_554
O3 O1 O2 61.4(6) 5_665 1_555 14_665
O3 O1 O2 134.0(7) 5_665 1_555 10_555
O3 O1 Ga1 89.6(6) 5_665 1_555 5_665
O3 O1 Ga1 45.8(4) 5_665 1_555 1_555
O2 O1 O3 60.5(6) 1_555 1_555 5_665
O2 O1 O3 48.6(6) 1_555 1_555 1_555
O2 O1 O3 138.7(7) 1_555 1_555 14_666
O2 O1 O3 59.8(6) 1_555 1_555 10_554
O2 O1 O2 91.7(5) 1_555 1_555 14_665
O2 O1 O2 99.9(7) 1_555 1_555 10_555
O2 O1 Ga1 93.3(6) 1_555 1_555 5_665
O2 O1 Ga1 44.0(4) 1_555 1_555 1_555
O2 O1 O2 85.2(9) 5_665 1_555 1_555
O2 O1 O3 48.6(6) 5_665 1_555 5_665
O2 O1 O3 60.5(6) 5_665 1_555 1_555
O2 O1 O3 59.8(6) 5_665 1_555 14_666
O2 O1 O3 138.7(7) 5_665 1_555 10_554
O2 O1 O2 99.9(7) 5_665 1_555 14_665
O2 O1 O2 91.7(5) 5_665 1_555 10_555
O2 O1 Ga1 44.0(4) 5_665 1_555 5_665
O2 O1 Ga1 93.3(6) 5_665 1_555 1_555
C1 O1 O2 75.1(7) 1_555 1_555 5_665
C1 O1 O2 24.6(7) 1_555 1_555 1_555
C1 O1 O3 70.5(7) 1_555 1_555 5_665
C1 O1 O3 24.7(7) 1_555 1_555 1_555
C1 O1 O3 117.0(7) 1_555 1_555 14_666
C1 O1 O3 79.2(7) 1_555 1_555 10_554
C1 O1 O2 115.3(7) 1_555 1_555 14_665
C1 O1 O2 77.9(7) 1_555 1_555 10_555
C1 O1 Ga1 70.4(7) 1_555 1_555 5_665
C1 O1 Ga1 67.9(7) 1_555 1_555 1_555
C1 O1 C1 75.3(9) 5_665 1_555 1_555
C1 O1 O2 24.6(7) 5_665 1_555 5_665
C1 O1 O2 75.1(7) 5_665 1_555 1_555
C1 O1 O3 24.7(7) 5_665 1_555 5_665
C1 O1 O3 70.5(7) 5_665 1_555 1_555
C1 O1 O3 79.2(7) 5_665 1_555 14_666
C1 O1 O3 117.0(7) 5_665 1_555 10_554
C1 O1 O2 77.9(7) 5_665 1_555 14_665
C1 O1 O2 115.3(7) 5_665 1_555 10_555
C1 O1 Ga1 67.9(7) 5_665 1_555 5_665
C1 O1 Ga1 70.4(7) 5_665 1_555 1_555
Ga1 O2 C1 129.1(15) 1_555 1_555 1_555
O3 O2 Ga1 103.3(8) 1_555 1_555 1_555
O3 O2 C1 26.0(10) 1_555 1_555 1_555
C2 O2 O3 57.5(6) 1_555 1_555 1_555
C2 O2 Ga1 159.9(10) 1_555 1_555 1_555
C2 O2 C1 31.6(10) 1_555 1_555 1_555
O1 O2 C2 153.9(8) 10_554 1_555 1_555
O1 O2 O3 143.0(9) 10_554 1_555 1_555
O1 O2 Ga1 45.9(4) 10_554 1_555 1_555
O1 O2 C1 163.7(16) 10_554 1_555 1_555
O3 O2 O1 61.5(6) 10_554 1_555 10_554
O3 O2 C2 133.1(8) 10_554 1_555 1_555
O3 O2 O3 115.8(8) 10_554 1_555 1_555
O3 O2 Ga1 45.8(5) 10_554 1_555 1_555
O3 O2 C1 129.0(15) 10_554 1_555 1_555
O3 O2 O3 90.7(7) 5_665 1_555 10_554
O3 O2 O1 59.9(5) 5_665 1_555 10_554
O3 O2 C2 129.6(8) 5_665 1_555 1_555
O3 O2 O3 83.9(9) 5_665 1_555 1_555
O3 O2 Ga1 44.9(5) 5_665 1_555 1_555
O3 O2 C1 105.1(14) 5_665 1_555 1_555
C3 O2 O3 128.7(8) 1_555 1_555 5_665
C3 O2 O3 138.8(8) 1_555 1_555 10_554
C3 O2 O1 123.6(7) 1_555 1_555 10_554
C3 O2 C2 30.32(18) 1_555 1_555 1_555
C3 O2 O3 84.0(7) 1_555 1_555 1_555
C3 O2 Ga1 168.3(9) 1_555 1_555 1_555
C3 O2 C1 59.0(10) 1_555 1_555 1_555
O1 O2 C3 147.5(8) 1_555 1_555 1_555
O1 O2 O3 58.9(5) 1_555 1_555 5_665
O1 O2 O3 58.5(6) 1_555 1_555 10_554
O1 O2 O1 88.3(5) 1_555 1_555 10_554
O1 O2 C2 117.6(7) 1_555 1_555 1_555
O1 O2 O3 64.6(6) 1_555 1_555 1_555
O1 O2 Ga1 42.4(3) 1_555 1_555 1_555
O1 O2 C1 88.7(12) 1_555 1_555 1_555
Ga1 O3 C1 133.9(15) 5_665 1_555 1_555
O2 O3 Ga1 108.8(9) 1_555 1_555 5_665
O2 O3 C1 25.8(11) 1_555 1_555 1_555
C2 O3 O2 65.8(6) 1_555 1_555 1_555
C2 O3 Ga1 166.6(11) 1_555 1_555 5_665
C2 O3 C1 40.0(11) 1_555 1_555 1_555
O1 O3 C2 143.4(8) 10_555 1_555 1_555
O1 O3 O2 150.4(9) 10_555 1_555 1_555
O1 O3 Ga1 44.2(4) 10_555 1_555 5_665
O1 O3 C1 174.4(13) 10_555 1_555 1_555
O2 O3 O1 61.7(6) 10_555 1_555 10_555
O2 O3 C2 123.7(9) 10_555 1_555 1_555
O2 O3 O2 111.0(9) 10_555 1_555 1_555
O2 O3 Ga1 45.1(5) 10_555 1_555 5_665
O2 O3 C1 121.5(15) 10_555 1_555 1_555
O1 O3 O2 57.1(6) 1_555 1_555 10_555
O1 O3 O1 87.6(5) 1_555 1_555 10_555
O1 O3 C2 127.1(8) 1_555 1_555 1_555
O1 O3 O2 66.8(6) 1_555 1_555 1_555
O1 O3 Ga1 43.4(4) 1_555 1_555 5_665
O1 O3 C1 90.7(12) 1_555 1_555 1_555
O2 O3 O1 60.6(5) 5_665 1_555 1_555
O2 O3 O2 89.3(7) 5_665 1_555 10_555
O2 O3 O1 57.0(5) 5_665 1_555 10_555
O2 O3 C2 145.8(10) 5_665 1_555 1_555
O2 O3 O2 95.9(8) 5_665 1_555 1_555
O2 O3 Ga1 44.2(5) 5_665 1_555 5_665
O2 O3 C1 117.7(15) 5_665 1_555 1_555
C4 O3 O2 158.8(8) 1_555 1_555 5_665
C4 O3 O1 140.0(8) 1_555 1_555 1_555
C4 O3 O2 106.7(7) 1_555 1_555 10_555
C4 O3 O1 118.3(6) 1_555 1_555 10_555
C4 O3 C2 27.3(2) 1_555 1_555 1_555
C4 O3 O2 91.3(7) 1_555 1_555 1_555
C4 O3 Ga1 149.4(9) 1_555 1_555 5_665
C4 O3 C1 66.0(12) 1_555 1_555 1_555
C5 O3 C4 27.12(16) 1_555 1_555 1_555
C5 O3 O2 153.5(8) 1_555 1_555 5_665
C5 O3 O1 130.0(7) 1_555 1_555 1_555
C5 O3 O2 81.8(6) 1_555 1_555 10_555
C5 O3 O1 97.2(6) 1_555 1_555 10_555
C5 O3 C2 53.2(4) 1_555 1_555 1_555
C5 O3 O2 110.5(8) 1_555 1_555 1_555
C5 O3 Ga1 122.3(8) 1_555 1_555 5_665
C5 O3 C1 88.0(13) 1_555 1_555 1_555
O3 C1 O2 128.2(16) 1_555 1_555 1_555
C2 C1 O3 108(2) 1_555 1_555 1_555
C2 C1 O2 123(2) 1_555 1_555 1_555
C3 C1 C2 34.1(5) 1_555 1_555 1_555
C3 C1 O3 134.7(16) 1_555 1_555 1_555
C3 C1 O2 94.1(15) 1_555 1_555 1_555
C4 C1 C3 56.2(3) 1_555 1_555 1_555
C4 C1 C2 22.1(5) 1_555 1_555 1_555
C4 C1 O3 89.1(16) 1_555 1_555 1_555
C4 C1 O2 141.1(16) 1_555 1_555 1_555
Ga1 C1 C4 163.0(10) 1_555 1_555 1_555
Ga1 C1 C3 124.7(12) 1_555 1_555 1_555
Ga1 C1 C2 153.9(17) 1_555 1_555 1_555
Ga1 C1 O3 97.2(11) 1_555 1_555 1_555
Ga1 C1 O2 31.2(9) 1_555 1_555 1_555
Ga1 C1 Ga1 69.6(3) 5_665 1_555 1_555
Ga1 C1 C4 113.7(10) 5_665 1_555 1_555
Ga1 C1 C3 162.3(11) 5_665 1_555 1_555
Ga1 C1 C2 135.0(16) 5_665 1_555 1_555
Ga1 C1 O3 28.3(9) 5_665 1_555 1_555
Ga1 C1 O2 100.8(11) 5_665 1_555 1_555
O1 C1 Ga1 36.4(2) 1_555 1_555 5_665
O1 C1 Ga1 36.9(2) 1_555 1_555 1_555
O1 C1 C4 138.2(10) 1_555 1_555 1_555
O1 C1 C3 160.5(13) 1_555 1_555 1_555
O1 C1 C2 157.9(12) 1_555 1_555 1_555
O1 C1 O3 64.6(10) 1_555 1_555 1_555
O1 C1 O2 66.7(10) 1_555 1_555 1_555
C4 C2 C3 118.794 1_555 1_555 1_555
C1 C2 C4 133.7(11) 1_555 1_555 1_555
C1 C2 C3 107.4(10) 1_555 1_555 1_555
O3 C2 C1 31.5(12) 1_555 1_555 1_555
O3 C2 C4 105.1(5) 1_555 1_555 1_555
O3 C2 C3 132.1(5) 1_555 1_555 1_555
C3 C2 O3 153.9(5) 13_555 1_555 1_555
C3 C2 C1 136.8(10) 13_555 1_555 1_555
C3 C2 C4 89.196 13_555 1_555 1_555
C3 C2 C3 29.669 13_555 1_555 1_555
C4 C2 C3 59.304 13_555 1_555 13_555
C4 C2 O3 131.7(4) 13_555 1_555 1_555
C4 C2 C1 162.8(11) 13_555 1_555 1_555
C4 C2 C4 29.916 13_555 1_555 1_555
C4 C2 C3 88.948 13_555 1_555 1_555
C5 C2 C4 59.123 1_555 1_555 13_555
C5 C2 C3 118.320 1_555 1_555 13_555
C5 C2 O3 78.8(5) 1_555 1_555 1_555
C5 C2 C1 104.8(10) 1_555 1_555 1_555
C5 C2 C4 29.220 1_555 1_555 1_555
C5 C2 C3 147.709 1_555 1_555 1_555
O2 C2 C5 124.1(4) 1_555 1_555 1_555
O2 C2 C4 170.1(4) 1_555 1_555 13_555
O2 C2 C3 116.0(4) 1_555 1_555 13_555
O2 C2 O3 56.6(6) 1_555 1_555 1_555
O2 C2 C1 25.1(12) 1_555 1_555 1_555
O2 C2 C4 152.6(4) 1_555 1_555 1_555
O2 C2 C3 86.6(4) 1_555 1_555 1_555
C2 C2 O2 145.1(4) 13_555 1_555 1_555
C2 C2 C5 89.037 13_555 1_555 1_555
C2 C2 C4 29.921 13_555 1_555 13_555
C2 C2 C3 29.430 13_555 1_555 13_555
C2 C2 O3 153.2(5) 13_555 1_555 1_555
C2 C2 C1 164.9(8) 13_555 1_555 1_555
C2 C2 C4 59.837 13_555 1_555 1_555
C2 C2 C3 59.099 13_555 1_555 1_555
C3 C3 C2 120.901 13_555 1_555 1_555
C1 C3 C3 158.6(7) 1_555 1_555 13_555
C1 C3 C2 38.4(6) 1_555 1_555 1_555
C4 C3 C1 69.2(6) 1_555 1_555 1_555
C4 C3 C3 90.120 1_555 1_555 13_555
C4 C3 C2 30.852 1_555 1_555 1_555
C2 C3 C4 60.714 13_555 1_555 1_555
C2 C3 C1 129.5(7) 13_555 1_555 1_555
C2 C3 C3 29.430 13_555 1_555 13_555
C2 C3 C2 91.471 13_555 1_555 1_555
O2 C3 C2 153.8(4) 1_555 1_555 13_555
O2 C3 C4 93.5(4) 1_555 1_555 1_555
O2 C3 C1 26.9(8) 1_555 1_555 1_555
O2 C3 C3 172.9(4) 1_555 1_555 13_555
O2 C3 C2 63.1(4) 1_555 1_555 1_555
C4 C3 O2 123.7(4) 13_555 1_555 1_555
C4 C3 C2 30.364 13_555 1_555 13_555
C4 C3 C4 30.362 13_555 1_555 1_555
C4 C3 C1 99.5(7) 13_555 1_555 1_555
C4 C3 C3 59.758 13_555 1_555 13_555
C4 C3 C2 61.179 13_555 1_555 1_555
C4 C4 C5 118.481 13_555 1_555 1_555
C2 C4 C4 120.163 1_555 1_555 13_555
C2 C4 C5 121.317 1_555 1_555 1_555
C3 C4 C2 30.354 1_555 1_555 1_555
C3 C4 C4 89.880 1_555 1_555 13_555
C3 C4 C5 151.326 1_555 1_555 1_555
C5 C4 C3 120.413 13_555 1_555 1_555
C5 C4 C2 150.757 13_555 1_555 1_555
C5 C4 C4 30.634 13_555 1_555 13_555
C5 C4 C5 87.847 13_555 1_555 1_555
C6 C4 C5 58.583 1_555 1_555 13_555
C6 C4 C3 174.955 1_555 1_555 1_555
C6 C4 C2 150.501 1_555 1_555 1_555
C6 C4 C4 89.215 1_555 1_555 13_555
C6 C4 C5 29.270 1_555 1_555 1_555
C2 C4 C6 119.097 13_555 1_555 1_555
C2 C4 C5 60.542 13_555 1_555 13_555
C2 C4 C3 59.982 13_555 1_555 1_555
C2 C4 C2 90.242 13_555 1_555 1_555
C2 C4 C4 29.921 13_555 1_555 13_555
C2 C4 C5 148.364 13_555 1_555 1_555
C1 C4 C2 114.2(5) 1_555 1_555 13_555
C1 C4 C6 126.7(5) 1_555 1_555 1_555
C1 C4 C5 174.3(4) 1_555 1_555 13_555
C1 C4 C3 54.5(5) 1_555 1_555 1_555
C1 C4 C2 24.2(5) 1_555 1_555 1_555
C1 C4 C4 144.0(5) 1_555 1_555 13_555
C1 C4 C5 97.4(5) 1_555 1_555 1_555
C6 C4 C1 155.5(5) 13_555 1_555 1_555
C6 C4 C2 90.240 13_555 1_555 13_555
C6 C4 C6 28.866 13_555 1_555 1_555
C6 C4 C5 29.717 13_555 1_555 13_555
C6 C4 C3 149.854 13_555 1_555 1_555
C6 C4 C2 177.519 13_555 1_555 1_555
C6 C4 C4 60.349 13_555 1_555 13_555
C6 C4 C5 58.134 13_555 1_555 1_555
C3 C4 C6 119.921 13_555 1_555 13_555
C3 C4 C1 84.5(5) 13_555 1_555 1_555
C3 C4 C2 29.873 13_555 1_555 13_555
C3 C4 C6 148.615 13_555 1_555 1_555
C3 C4 C5 90.317 13_555 1_555 13_555
C3 C4 C3 30.121 13_555 1_555 1_555
C3 C4 C2 60.440 13_555 1_555 1_555
C3 C4 C4 59.758 13_555 1_555 13_555
C3 C4 C5 175.765 13_555 1_555 1_555
O3 C4 C3 105.2(4) 1_555 1_555 13_555
O3 C4 C6 132.9(4) 1_555 1_555 13_555
O3 C4 C1 24.9(7) 1_555 1_555 1_555
O3 C4 C2 132.5(4) 1_555 1_555 13_555
O3 C4 C6 105.8(4) 1_555 1_555 1_555
O3 C4 C5 157.4(4) 1_555 1_555 13_555
O3 C4 C3 76.6(4) 1_555 1_555 1_555
O3 C4 C2 47.6(4) 1_555 1_555 1_555
O3 C4 C4 157.1(4) 1_555 1_555 13_555
O3 C4 C5 77.7(4) 1_555 1_555 1_555
C4 C5 C6 120.993 1_555 1_555 1_555
C6 C5 C4 91.688 13_555 1_555 1_555
C6 C5 C6 29.310 13_555 1_555 1_555
C4 C5 C6 60.804 13_555 1_555 13_555
C4 C5 C4 30.886 13_555 1_555 1_555
C4 C5 C6 90.112 13_555 1_555 1_555
C2 C5 C4 60.335 1_555 1_555 13_555
C2 C5 C6 121.111 1_555 1_555 13_555
C2 C5 C4 29.463 1_555 1_555 1_555
C2 C5 C6 150.370 1_555 1_555 1_555
C5 C5 C2 90.963 13_555 1_555 1_555
C5 C5 C4 30.634 13_555 1_555 13_555
C5 C5 C6 30.173 13_555 1_555 13_555
C5 C5 C4 61.519 13_555 1_555 1_555
C5 C5 C6 59.483 13_555 1_555 1_555
O3 C5 C5 133.6(3) 1_555 1_555 13_555
O3 C5 C2 47.9(3) 1_555 1_555 1_555
O3 C5 C4 104.7(3) 1_555 1_555 13_555
O3 C5 C6 158.8(4) 1_555 1_555 13_555
O3 C5 C4 75.2(3) 1_555 1_555 1_555
O3 C5 C6 157.9(4) 1_555 1_555 1_555
C5 C6 C6 120.517 1_555 1_555 13_555
C5 C6 C5 90.344 13_555 1_555 1_555
C5 C6 C6 30.173 13_555 1_555 13_555
C4 C6 C5 60.613 1_555 1_555 13_555
C4 C6 C5 29.737 1_555 1_555 1_555
C4 C6 C6 90.785 1_555 1_555 13_555
C4 C6 C4 30.436 13_555 1_555 1_555
C4 C6 C5 30.178 13_555 1_555 13_555
C4 C6 C5 60.171 13_555 1_555 1_555
C4 C6 C6 60.349 13_555 1_555 13_555
Ow1 Ow1 Ow1 104.1(5) 13_565 1_555 12_455

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 3.00000 2544.85571 2566.00000 0.00039
2 3.01500 2544.59035 2603.00000 0.00038
3 3.03000 2544.30071 2519.00000 0.00040
4 3.04500 2543.98752 2621.00000 0.00038
5 3.06000 2543.65151 2554.00000 0.00039
6 3.07500 2543.29337 2679.00000 0.00037
7 3.09000 2542.91382 2695.00000 0.00037
8 3.10500 2542.51352 2616.00000 0.00038
9 3.12000 2542.09314 2534.00000 0.00039
10 3.13500 2541.65335 2578.00000 0.00039
11 3.15000 2541.19478 2578.00000 0.00039
12 3.16500 2540.71806 2603.00000 0.00038
13 3.18000 2540.22382 2521.00000 0.00040
14 3.19500 2539.71265 2539.00000 0.00039
15 3.21000 2539.18515 2548.00000 0.00039
16 3.22500 2538.64191 2594.00000 0.00039
17 3.24000 2538.08350 2622.00000 0.00038
18 3.25500 2537.51046 2572.00000 0.00039
19 3.27000 2536.92336 2501.00000 0.00040
20 3.28500 2536.32273 2624.00000 0.00038
21 3.30000 2535.70909 2567.00000 0.00039
22 3.31500 2535.08297 2526.00000 0.00040
23 3.33000 2534.44485 2569.00000 0.00039
24 3.34500 2533.79524 2557.00000 0.00039
25 3.36000 2533.13462 2508.00000 0.00040
26 3.37500 2532.46347 2508.00000 0.00040
27 3.39000 2531.78223 2498.00000 0.00040
28 3.40500 2531.09138 2597.00000 0.00039
29 3.42000 2530.39135 2522.00000 0.00040
30 3.43500 2529.68257 2601.00000 0.00038
31 3.45000 2528.96546 2512.00000 0.00040
32 3.46500 2528.24045 2482.00000 0.00040
33 3.48000 2527.50793 2469.00000 0.00041
34 3.49500 2526.76831 2442.00000 0.00041
35 3.51000 2526.02196 2469.00000 0.00041
36 3.52500 2525.26926 2411.00000 0.00041
37 3.54000 2524.51058 2435.00000 0.00041
38 3.55500 2523.74629 2563.00000 0.00039
39 3.57000 2522.97673 2468.00000 0.00041
40 3.58500 2522.20225 2466.00000 0.00041
41 3.60000 2521.42318 2470.00000 0.00040
42 3.61500 2520.63984 2463.00000 0.00041
43 3.63000 2519.85256 2414.00000 0.00041
44 3.64500 2519.06164 2537.00000 0.00039
45 3.66000 2518.26739 2501.00000 0.00040
46 3.67500 2517.47011 2502.00000 0.00040
47 3.69000 2516.67007 2549.00000 0.00039
48 3.70500 2515.86756 2530.00000 0.00040
49 3.72000 2515.06285 2488.00000 0.00040
50 3.73500 2514.25621 2564.00000 0.00039
51 3.75000 2513.44789 2405.00000 0.00042
52 3.76500 2512.63815 2493.00000 0.00040
53 3.78000 2511.82722 2471.00000 0.00040
54 3.79500 2511.01535 2440.00000 0.00041
55 3.81000 2510.20277 2476.00000 0.00040
56 3.82500 2509.38969 2532.00000 0.00039
57 3.84000 2508.57635 2529.00000 0.00040
58 3.85500 2507.76294 2487.00000 0.00040
59 3.87000 2506.94967 2434.00000 0.00041
60 3.88500 2506.13674 2573.00000 0.00039
61 3.90000 2505.32435 2434.00000 0.00041
62 3.91500 2504.51268 2457.00000 0.00041
63 3.93000 2503.70191 2451.00000 0.00041
64 3.94500 2502.89221 2485.00000 0.00040
65 3.96000 2502.08377 2449.00000 0.00041
66 3.97500 2501.27672 2436.00000 0.00041
67 3.99000 2500.47125 2452.00000 0.00041
68 4.00500 2499.66750 2501.00000 0.00040
69 4.02000 2498.86561 2424.00000 0.00041
70 4.03500 2498.06574 2482.00000 0.00040
71 4.05000 2497.26802 2476.00000 0.00040
72 4.06500 2496.47257 2433.00000 0.00041
73 4.08000 2495.67954 2449.00000 0.00041
74 4.09500 2494.88904 2459.00000 0.00041
75 4.11000 2494.10119 2360.00000 0.00042
76 4.12500 2493.31611 2467.00000 0.00041
77 4.14000 2492.53391 2387.00000 0.00042
78 4.15500 2491.75468 2492.00000 0.00040
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1870 31.03500 915.62961 836.00000 0.00120
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1890 31.33500 1276.13220 1507.00000 0.00066
1891 31.35000 1453.10134 1820.00000 0.00055
1892 31.36500 1644.14296 2205.00000 0.00045
1893 31.38000 1819.82554 2577.00000 0.00039
1894 31.39500 1942.32664 2766.00000 0.00036
1895 31.41000 1976.75658 2941.00000 0.00034
1896 31.42500 1906.66048 2792.00000 0.00036
1897 31.44000 1745.99142 2505.00000 0.00040
1898 31.45500 1534.61670 2100.00000 0.00048
1899 31.47000 1318.60486 1553.00000 0.00064
1900 31.48500 1132.89093 1256.00000 0.00080
1901 31.50000 994.27334 1021.00000 0.00098
1902 31.51500 903.05103 921.00000 0.00109
1903 31.53000 849.61105 855.00000 0.00117
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1911 31.65000 826.67513 775.00000 0.00129
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1914 31.69500 840.28258 788.00000 0.00127
1915 31.71000 837.05238 777.00000 0.00129
1916 31.72500 830.20844 770.00000 0.00130
1917 31.74000 821.86905 784.00000 0.00128
1918 31.75500 814.49524 780.00000 0.00128
1919 31.77000 810.03410 783.00000 0.00128
1920 31.78500 809.48011 778.00000 0.00129
1921 31.80000 812.77155 804.00000 0.00124
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1923 31.83000 826.15105 823.00000 0.00122
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1927 31.89000 831.90036 864.00000 0.00116
1928 31.90500 826.21023 858.00000 0.00117
1929 31.92000 820.64696 852.00000 0.00117
1930 31.93500 816.70345 868.00000 0.00115
1931 31.95000 815.00466 860.00000 0.00116
1932 31.96500 815.57266 891.00000 0.00112
1933 31.98000 818.58753 890.00000 0.00112
1934 31.99500 825.39715 852.00000 0.00117
1935 32.01000 839.38795 880.00000 0.00114
1936 32.02500 866.34267 885.00000 0.00113
1937 32.04000 914.29092 925.00000 0.00108
1938 32.05500 993.07637 977.00000 0.00102
1939 32.07000 1113.30671 986.00000 0.00101
1940 32.08500 1283.96158 1127.00000 0.00089
1941 32.10000 1507.96829 1299.00000 0.00077
1942 32.11500 1776.01487 1525.00000 0.00066
1943 32.13000 2060.89606 1839.00000 0.00054
1944 32.14500 2316.85403 2130.00000 0.00047
1945 32.16000 2487.78324 2254.00000 0.00044
1946 32.17500 2524.62714 2253.00000 0.00044
1947 32.19000 2407.81411 2213.00000 0.00045
1948 32.20500 2162.52562 1995.00000 0.00050
1949 32.22000 1849.04020 1672.00000 0.00060
1950 32.23500 1533.70008 1377.00000 0.00073
1951 32.25000 1265.37717 1067.00000 0.00094
1952 32.26500 1066.63913 897.00000 0.00111
1953 32.28000 936.79081 828.00000 0.00121
1954 32.29500 861.54335 833.00000 0.00120
1955 32.31000 823.25153 780.00000 0.00128
1956 32.32500 807.64836 782.00000 0.00128
1957 32.34000 806.42195 806.00000 0.00124
1958 32.35500 817.18842 865.00000 0.00116
1959 32.37000 842.64824 837.00000 0.00119
1960 32.38500 889.95033 950.00000 0.00105
1961 32.40000 970.40912 989.00000 0.00101
1962 32.41500 1099.13845 1115.00000 0.00090
1963 32.43000 1293.69459 1284.00000 0.00078
1964 32.44500 1570.43757 1554.00000 0.00064
1965 32.46000 1937.44000 1851.00000 0.00054
1966 32.47500 2384.10735 2367.00000 0.00042
1967 32.49000 2870.83255 2975.00000 0.00034
1968 32.50500 3325.61487 3488.00000 0.00029
1969 32.52000 3654.74734 3652.00000 0.00027
1970 32.53500 3769.48875 3865.00000 0.00026
1971 32.55000 3623.33673 3660.00000 0.00027
1972 32.56500 3242.95125 3343.00000 0.00030
1973 32.58000 2721.78316 2746.00000 0.00036
1974 32.59500 2174.33934 2092.00000 0.00048
1975 32.61000 1692.00932 1673.00000 0.00060
1976 32.62500 1322.97564 1296.00000 0.00077
1977 32.64000 1073.56300 1065.00000 0.00094
1978 32.65500 922.84088 961.00000 0.00104
1979 32.67000 840.26163 851.00000 0.00118
1980 32.68500 798.30284 849.00000 0.00118
1981 32.70000 777.68966 793.00000 0.00126
1982 32.71500 767.17766 760.00000 0.00132
1983 32.73000 761.12279 775.00000 0.00129
1984 32.74500 757.02110 751.00000 0.00133
1985 32.76000 753.85934 736.00000 0.00136
1986 32.77500 751.22858 748.00000 0.00134
1987 32.79000 748.96408 720.00000 0.00139
1988 32.80500 746.97920 739.00000 0.00135
1989 32.82000 745.22062 709.00000 0.00141
1990 32.83500 743.65249 744.00000 0.00134
1991 32.85000 742.25309 695.00000 0.00144
1992 32.86500 741.00026 702.00000 0.00142
1993 32.88000 739.88673 712.00000 0.00140
1994 32.89500 738.91446 692.00000 0.00145
1995 32.91000 738.08490 706.00000 0.00142
1996 32.92500 737.39615 677.00000 0.00148
1997 32.94000 736.83441 681.00000 0.00147
1998 32.95500 736.36532 701.00000 0.00143
1999 32.97000 735.92994 683.00000 0.00146
2000 32.98500 735.45124 724.00000 0.00138
2001 33.00000 734.85279 692.00000 0.00145
2002 33.01500 734.08761 703.00000 0.00142
2003 33.03000 733.16938 703.00000 0.00142
2004 33.04500 732.16269 712.00000 0.00140
2005 33.06000 731.16249 683.00000 0.00146
2006 33.07500 730.25730 698.00000 0.00143
2007 33.09000 729.51472 689.00000 0.00145
2008 33.10500 728.98587 717.00000 0.00139
2009 33.12000 728.72270 693.00000 0.00144
2010 33.13500 728.79855 727.00000 0.00138
2011 33.15000 729.32257 727.00000 0.00138
2012 33.16500 730.43897 736.00000 0.00136
2013 33.18000 732.30238 744.00000 0.00134
2014 33.19500 735.02172 792.00000 0.00126
2015 33.21000 738.57305 830.00000 0.00120
2016 33.22500 742.70363 832.00000 0.00120
2017 33.24000 746.87931 895.00000 0.00112
2018 33.25500 750.34053 935.00000 0.00107
2019 33.27000 752.30349 889.00000 0.00112
2020 33.28500 752.28926 927.00000 0.00108
2021 33.30000 750.49366 881.00000 0.00114
2022 33.31500 747.97800 850.00000 0.00118
2023 33.33000 746.54042 837.00000 0.00119
2024 33.34500 748.53804 836.00000 0.00120
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2027 33.39000 809.33690 803.00000 0.00125
2028 33.40500 864.42206 862.00000 0.00116
2029 33.42000 947.37141 950.00000 0.00105
2030 33.43500 1063.28127 1063.00000 0.00094
2031 33.45000 1212.53404 1255.00000 0.00080
2032 33.46500 1386.72206 1461.00000 0.00068
2033 33.48000 1565.86932 1789.00000 0.00056
2034 33.49500 1719.37265 2078.00000 0.00048
2035 33.51000 1812.46770 2231.00000 0.00045
2036 33.52500 1817.72876 2119.00000 0.00047
2037 33.54000 1728.37391 1975.00000 0.00051
2038 33.55500 1564.91445 1851.00000 0.00054
2039 33.57000 1366.11936 1488.00000 0.00067
2040 33.58500 1171.37304 1145.00000 0.00087
2041 33.60000 1008.18809 961.00000 0.00104
2042 33.61500 888.20670 821.00000 0.00122
2043 33.63000 809.69385 751.00000 0.00133
2044 33.64500 763.41320 754.00000 0.00133
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2046 33.67500 725.76384 715.00000 0.00140
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2048 33.70500 716.02029 698.00000 0.00143
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2050 33.73500 712.70994 710.00000 0.00141
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2052 33.76500 711.67036 709.00000 0.00141
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2055 33.81000 715.34631 692.00000 0.00145
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2060 33.88500 732.18133 724.00000 0.00138
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2062 33.91500 729.80145 736.00000 0.00136
2063 33.93000 725.37246 727.00000 0.00138
2064 33.94500 719.92250 724.00000 0.00138
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2066 33.97500 710.19237 703.00000 0.00142
2067 33.99000 707.39127 688.00000 0.00145
2068 34.00500 706.51263 704.00000 0.00142
2069 34.02000 707.86778 682.00000 0.00147
2070 34.03500 711.91076 684.00000 0.00146
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2075 34.11000 792.73004 670.00000 0.00149
2076 34.12500 817.54836 679.00000 0.00147
2077 34.14000 838.38026 662.00000 0.00151
2078 34.15500 850.40006 679.00000 0.00147
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4549 71.22000 448.58073 457.00000 0.00219
4550 71.23500 440.37256 487.00000 0.00205
4551 71.25000 437.77064 467.00000 0.00214
4552 71.26500 442.72997 461.00000 0.00217
4553 71.28000 456.46881 483.00000 0.00207
4554 71.29500 479.25492 525.00000 0.00190
4555 71.31000 510.24902 531.00000 0.00188
4556 71.32500 547.44004 603.00000 0.00166
4557 71.34000 587.70992 635.00000 0.00157
4558 71.35500 627.05858 710.00000 0.00141
4559 71.37000 661.00517 723.00000 0.00138
4560 71.38500 685.17552 771.00000 0.00130
4561 71.40000 696.06948 792.00000 0.00126
4562 71.41500 691.88136 773.00000 0.00129
4563 71.43000 673.01471 751.00000 0.00133
4564 71.44500 641.92794 734.00000 0.00136
4565 71.46000 602.39168 681.00000 0.00147
4566 71.47500 558.60296 620.00000 0.00161
4567 71.49000 514.47694 546.00000 0.00183
4568 71.50500 473.18014 513.00000 0.00195
4569 71.52000 436.88292 464.00000 0.00216
4570 71.53500 406.71276 463.00000 0.00216
4571 71.55000 382.88194 410.00000 0.00244
4572 71.56500 364.92771 402.00000 0.00249
4573 71.58000 351.98048 386.00000 0.00259
4574 71.59500 343.02780 360.00000 0.00278
4575 71.61000 337.09648 348.00000 0.00287
4576 71.62500 333.35891 377.00000 0.00265
4577 71.64000 331.17063 350.00000 0.00286
4578 71.65500 330.05957 361.00000 0.00277
4579 71.67000 329.68912 361.00000 0.00277
4580 71.68500 329.81422 347.00000 0.00288
4581 71.70000 330.24356 339.00000 0.00295
4582 71.71500 330.81458 340.00000 0.00294
4583 71.73000 331.38349 336.00000 0.00298
4584 71.74500 331.82964 336.00000 0.00298
4585 71.76000 332.07320 346.00000 0.00289
4586 71.77500 332.10258 330.00000 0.00303
4587 71.79000 332.00105 328.00000 0.00305
4588 71.80500 331.96096 336.00000 0.00298
4589 71.82000 332.28416 347.00000 0.00288
4590 71.83500 333.37545 325.00000 0.00308
4591 71.85000 335.73073 332.00000 0.00301
4592 71.86500 339.91236 318.00000 0.00314
4593 71.88000 346.50132 328.00000 0.00305
4594 71.89500 356.01947 345.00000 0.00290
4595 71.91000 368.82233 340.00000 0.00294
4596 71.92500 384.97401 350.00000 0.00286
4597 71.94000 404.12768 369.00000 0.00271
4598 71.95500 425.44283 396.00000 0.00253
4599 71.97000 447.56914 412.00000 0.00243
4600 71.98500 468.71904 421.00000 0.00238
4601 72.00000 486.83741 455.00000 0.00220
4602 72.01500 499.87626 448.00000 0.00223
4603 72.03000 506.17366 431.00000 0.00232
4604 72.04500 504.86778 460.00000 0.00217
4605 72.06000 496.15523 446.00000 0.00224
4606 72.07500 481.21585 428.00000 0.00234
4607 72.09000 461.85809 416.00000 0.00240
4608 72.10500 440.10648 409.00000 0.00244
4609 72.12000 417.87810 390.00000 0.00256
4610 72.13500 396.76812 362.00000 0.00276
4611 72.15000 377.92676 356.00000 0.00281
4612 72.16500 362.02044 359.00000 0.00279
4613 72.18000 349.27130 352.00000 0.00284
4614 72.19500 339.55371 341.00000 0.00293
4615 72.21000 332.51491 340.00000 0.00294
4616 72.22500 327.68936 321.00000 0.00312
4617 72.24000 324.58741 323.00000 0.00310
4618 72.25500 322.75203 337.00000 0.00297
4619 72.27000 321.78668 315.00000 0.00317
4620 72.28500 321.36302 340.00000 0.00294
4621 72.30000 321.21661 335.00000 0.00299
4622 72.31500 321.13865 325.00000 0.00308
4623 72.33000 320.96998 337.00000 0.00297
4624 72.34500 320.60169 336.00000 0.00298
4625 72.36000 319.98066 320.00000 0.00312
4626 72.37500 319.11186 313.00000 0.00319
4627 72.39000 318.04955 323.00000 0.00310
4628 72.40500 316.88007 338.00000 0.00296
4629 72.42000 315.70458 308.00000 0.00325
4630 72.43500 314.62707 339.00000 0.00295
4631 72.45000 313.74724 320.00000 0.00312
4632 72.46500 313.15560 307.00000 0.00326
4633 72.48000 312.93441 311.00000 0.00322
4634 72.49500 313.15166 327.00000 0.00306
4635 72.51000 313.85517 309.00000 0.00324
4636 72.52500 315.06648 306.00000 0.00327
4637 72.54000 316.76797 334.00000 0.00299
4638 72.55500 318.89098 347.00000 0.00288
4639 72.57000 321.30763 337.00000 0.00297
4640 72.58500 323.83048 339.00000 0.00295

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Ga1_4_Full.cif      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Ga1_4_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Ga1_4_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure was refined from powder diffraction data.
;
_vrf_GEOM003_Ga1_4_Full.cif      
;
PROBLEM: _geom_bond_distance is missing
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Ga1_4_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Ga1_4_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Ga1_4_Full.cif      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    1303.36 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Ga1_4_Full.cif      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Ga1_4_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Ga1_4_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: The structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Ga1_4_Full.cif      
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Ga1_4_Full.cif      
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT202_Ga1_4_Full.cif      
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          2 Check 
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT601_Ga1_4_Full.cif      
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         87 Ang**3
RESPONSE: Porous structure.
;
_vrf_PLAT741_Ga1_4_Full.cif      
;
PROBLEM: Bond    Calc 1.40490(10), Rep     1.40486 ......    Missing s.u.  
RESPONSE:  The structure model was refined from powder diffraction data.
;
_vrf_PLAT306_Ga1_4_Full.cif      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         87 Ang**3
RESPONSE: Solvent molecule site, water is anticipated.
;
_vrf_PLAT341_Ga1_4_Full.cif      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............         87 Ang**3
RESPONSE:  The structure model was refined from powder diffraction data.
;
# end Validation Reply Form
#--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_Al23
_database_code_depnum_ccdc_archive 'CCDC 1981191'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C12 Al2 O8, 0.427 (O2)'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C12 Al2 O8.85 '
_chemical_formula_weight         339.74
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0409
_pd_proc_ls_prof_wR_factor       0.0535
_pd_proc_ls_prof_wR_expected     0.0232
_refine_ls_R_I_factor            0.0113
_refine_ls_goodness_of_fit_all   2.31117


#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   7.5927(18)
_cell_length_b                   12.860(2)
_cell_length_c                   9.7151(14)
_cell_angle_alpha                90
_cell_angle_beta                 135.335(8)
_cell_angle_gamma                90
_cell_volume                     666.8(2)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/C
_symmetry_space_group_name_Hall  '-P 2yc'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al 2 0.5 1 0 1 1.3(2)
Al2 Al 2 0 1.0772(11) -0.25 1 1.3(2)
O1 O 4 0.123(3) 1.1825(13) -0.304(2) 1 1.0(3)
O2 O 4 0.188(2) 0.9728(9) -0.248(2) 1 1.0(3)
O3 O 4 0.705(2) 0.9349(13) -0.0189(16) 1 1.0(3)
O4 O 4 0.489(3) 0.8693(9) 0.0922(14) 1 1.0(3)
C1 C 4 0.653(5) 0.7987(17) 0.216(3) 1 2.4(4)
C2 C 4 0.412(3) 1.3054(19) -0.2453(9) 1 2.4(4)
C3 C 4 0.321(3) 1.3985(16) -0.2453(9) 1 2.4(4)
C4 C 4 0.413(4) 1.493(2) -0.2453(9) 1 2.4(4)
C5 C 4 0.320(3) 1.5877(17) -0.2453(9) 1 2.4(4)
C6 C 4 0.413(3) 1.6808(18) -0.2453(9) 1 2.4(4)
Ow1 O 4 0.953(10) 0.214(3) 0.261(8) 0.427(12) 1.0(3)

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Al1 O2 1.848(9) 1_555 4_675
Al1 O2 1.848(9) 1_555 1_555
Al1 O3 1.887(18) 1_555 1_555
Al1 O3 1.887(18) 1_555 4_675
Al1 O4 1.934(15) 1_555 4_675
Al1 O4 1.934(15) 1_555 1_555
Al1 Al2 2.860(5) 1_555 1_555
Al1 Al2 2.860(5) 1_555 3_675
Al1 C1 3.00(2) 1_555 4_675
Al1 C1 3.00(2) 1_555 1_555
Al2 O3 1.882(9) 1_555 4_675
Al2 O3 1.882(9) 1_555 3_474
Al2 O1 1.92(2) 1_555 1_555
Al2 O1 1.92(2) 1_555 2_554
Al2 O2 1.95(2) 1_555 1_555
Al2 O2 1.95(2) 1_555 2_554
Al2 Al1 2.860(5) 1_555 1_555
Al2 Al1 2.860(5) 1_555 2_554
Al2 C1 2.89(4) 1_555 3_474
Al2 C1 2.89(4) 1_555 4_675
Al2 O4 3.07(2) 1_555 3_474
Al2 O4 3.07(2) 1_555 4_675
O1 C1 1.27(4) 1_555 4_675
O1 Al2 1.92(2) 1_555 1_555
O1 O4 2.18(2) 1_555 4_675
O1 C2 2.42(3) 1_555 1_555
O1 O3 2.70(2) 1_555 3_474
O1 O1 2.71(5) 1_555 2_554
O1 O2 2.73(2) 1_555 1_555
O1 O3 2.83(2) 1_555 4_675
O1 C3 3.02(3) 1_555 1_555
O2 Al1 1.848(9) 1_555 1_555
O2 Al2 1.95(2) 1_555 1_555
O2 O3 2.40(2) 1_555 4_675
O2 Ow1 2.59(5) 1_555 4_665
O2 O4 2.674(19) 1_555 4_675
O2 O4 2.675(17) 1_555 1_555
O2 O1 2.73(2) 1_555 1_555
O2 O2 2.82(4) 1_555 2_554
O2 O3 2.839(16) 1_555 3_474
O2 O3 2.859(19) 1_555 1_555
O2 O3 2.94(3) 1_555 2_654
O2 Ow1 3.02(7) 1_555 3_464
O2 C1 3.11(3) 1_555 4_675
O3 Al2 1.882(9) 1_555 3_675
O3 Al1 1.887(18) 1_555 1_555
O3 O2 2.40(2) 1_555 4_675
O3 O4 2.66(3) 1_555 1_555
O3 O1 2.70(2) 1_555 3_675
O3 O4 2.74(2) 1_555 4_675
O3 O1 2.83(2) 1_555 4_675
O3 O2 2.839(16) 1_555 3_675
O3 O2 2.859(19) 1_555 1_555
O3 O2 2.94(3) 1_555 2_654
O3 C1 3.12(4) 1_555 1_555
O3 O3 3.16(2) 1_555 2_654
O4 C1 1.30(2) 1_555 1_555
O4 Al1 1.934(15) 1_555 1_555
O4 O1 2.18(2) 1_555 4_675
O4 C2 2.50(3) 1_555 4_675
O4 O3 2.66(3) 1_555 1_555
O4 O2 2.674(19) 1_555 4_675
O4 O2 2.675(17) 1_555 1_555
O4 O3 2.74(2) 1_555 4_675
O4 Ow1 2.79(5) 1_555 4_665
O4 C1 2.89(5) 1_555 2_655
O4 O4 2.95(4) 1_555 2_655
O4 C2 3.03(3) 1_555 3_575
O4 Al2 3.07(2) 1_555 3_675
O4 Ow1 3.07(5) 1_555 3_464
C1 O1 1.27(4) 1_555 4_675
C1 O4 1.30(2) 1_555 1_555
C1 C2 1.52(4) 1_555 4_675
C1 C2 2.50(5) 1_555 3_575
C1 C3 2.54(3) 1_555 4_675
C1 C1 2.83(10) 1_555 2_655
C1 O4 2.89(5) 1_555 2_655
C1 Al2 2.89(4) 1_555 3_675
C1 Al1 3.00(2) 1_555 1_555
C1 O2 3.11(3) 1_555 4_675
C1 O3 3.12(4) 1_555 1_555
C2 C3 1.38(3) 1_555 1_555
C2 C2 1.41(5) 1_555 2_654
C2 C1 1.52(4) 1_555 4_675
C2 C4 2.41(3) 1_555 1_555
C2 C3 2.41(3) 1_555 2_654
C2 O1 2.42(3) 1_555 1_555
C2 O4 2.50(3) 1_555 4_675
C2 C1 2.50(5) 1_555 3_574
C2 C4 2.79(4) 1_555 2_654
C2 O4 3.03(3) 1_555 3_574
C3 C2 1.38(3) 1_555 1_555
C3 C4 1.40(3) 1_555 1_555
C3 C2 2.41(3) 1_555 2_654
C3 C4 2.42(3) 1_555 2_654
C3 C5 2.43(3) 1_555 1_555
C3 C1 2.54(3) 1_555 4_675
C3 C3 2.79(4) 1_555 2_654
C3 O1 3.02(3) 1_555 1_555
C4 C4 1.39(5) 1_555 2_654
C4 C3 1.40(3) 1_555 1_555
C4 C5 1.41(3) 1_555 1_555
C4 C2 2.41(3) 1_555 1_555
C4 C3 2.42(3) 1_555 2_654
C4 C6 2.42(3) 1_555 1_555
C4 C5 2.42(4) 1_555 2_654
C4 C2 2.79(4) 1_555 2_654
C4 C6 2.79(3) 1_555 2_654
C5 C6 1.39(3) 1_555 1_555
C5 C4 1.41(3) 1_555 1_555
C5 C6 2.41(3) 1_555 2_654
C5 C4 2.42(4) 1_555 2_654
C5 C3 2.43(3) 1_555 1_555
C5 C5 2.80(5) 1_555 2_654
C6 C6 1.38(4) 1_555 2_654
C6 C5 1.39(3) 1_555 1_555
C6 C5 2.41(3) 1_555 2_654
C6 C4 2.42(3) 1_555 1_555
C6 C4 2.79(3) 1_555 2_654
C6 Ow1 3.00(9) 1_555 4_675
Ow1 Ow1 0.9(2) 1_555 2_755
Ow1 O2 2.59(5) 1_555 4_665
Ow1 O4 2.79(5) 1_555 4_665
Ow1 C6 3.00(9) 1_555 4_675
Ow1 O2 3.02(7) 1_555 3_665
Ow1 O4 3.07(5) 1_555 3_665
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
O2 Al1 O2 180.000 1_555 1_555 4_675
O3 Al1 O2 99.9(7) 1_555 1_555 1_555
O3 Al1 O2 80.1(7) 1_555 1_555 4_675
O3 Al1 O3 180.000 4_675 1_555 1_555
O3 Al1 O2 80.1(7) 4_675 1_555 1_555
O3 Al1 O2 99.9(7) 4_675 1_555 4_675
O4 Al1 O3 88.2(9) 4_675 1_555 4_675
O4 Al1 O3 91.8(9) 4_675 1_555 1_555
O4 Al1 O2 90.0(6) 4_675 1_555 1_555
O4 Al1 O2 90.0(6) 4_675 1_555 4_675
O4 Al1 O4 180.000 1_555 1_555 4_675
O4 Al1 O3 91.8(9) 1_555 1_555 4_675
O4 Al1 O3 88.2(9) 1_555 1_555 1_555
O4 Al1 O2 90.0(6) 1_555 1_555 1_555
O4 Al1 O2 90.0(6) 1_555 1_555 4_675
Al2 Al1 O4 103.1(6) 1_555 1_555 1_555
Al2 Al1 O4 76.9(6) 1_555 1_555 4_675
Al2 Al1 O3 40.6(3) 1_555 1_555 4_675
Al2 Al1 O3 139.4(3) 1_555 1_555 1_555
Al2 Al1 O2 42.4(6) 1_555 1_555 1_555
Al2 Al1 O2 137.6(6) 1_555 1_555 4_675
Al2 Al1 Al2 180.00000000(18) 3_675 1_555 1_555
Al2 Al1 O4 76.9(6) 3_675 1_555 1_555
Al2 Al1 O4 103.1(6) 3_675 1_555 4_675
Al2 Al1 O3 139.4(3) 3_675 1_555 4_675
Al2 Al1 O3 40.6(3) 3_675 1_555 1_555
Al2 Al1 O2 137.6(6) 3_675 1_555 1_555
Al2 Al1 O2 42.4(6) 3_675 1_555 4_675
C1 Al1 Al2 121.0(8) 4_675 1_555 3_675
C1 Al1 Al2 59.0(8) 4_675 1_555 1_555
C1 Al1 O4 162.1(9) 4_675 1_555 1_555
C1 Al1 O4 17.9(9) 4_675 1_555 4_675
C1 Al1 O3 75.4(10) 4_675 1_555 4_675
C1 Al1 O3 104.6(10) 4_675 1_555 1_555
C1 Al1 O2 75.6(6) 4_675 1_555 1_555
C1 Al1 O2 104.4(6) 4_675 1_555 4_675
C1 Al1 C1 180.0000000(5) 1_555 1_555 4_675
C1 Al1 Al2 59.0(8) 1_555 1_555 3_675
C1 Al1 Al2 121.0(8) 1_555 1_555 1_555
C1 Al1 O4 17.9(9) 1_555 1_555 1_555
C1 Al1 O4 162.1(9) 1_555 1_555 4_675
C1 Al1 O3 104.6(10) 1_555 1_555 4_675
C1 Al1 O3 75.4(10) 1_555 1_555 1_555
C1 Al1 O2 104.4(6) 1_555 1_555 1_555
C1 Al1 O2 75.6(6) 1_555 1_555 4_675
O3 Al2 O3 170.5(13) 3_474 1_555 4_675
O1 Al2 O3 90.5(7) 1_555 1_555 3_474
O1 Al2 O3 96.2(7) 1_555 1_555 4_675
O1 Al2 O1 90.0(14) 2_554 1_555 1_555
O1 Al2 O3 96.2(7) 2_554 1_555 3_474
O1 Al2 O3 90.5(7) 2_554 1_555 4_675
O2 Al2 O1 168.2(5) 1_555 1_555 2_554
O2 Al2 O1 89.8(8) 1_555 1_555 1_555
O2 Al2 O3 95.7(8) 1_555 1_555 3_474
O2 Al2 O3 77.7(7) 1_555 1_555 4_675
O2 Al2 O2 92.8(11) 2_554 1_555 1_555
O2 Al2 O1 89.8(8) 2_554 1_555 2_554
O2 Al2 O1 168.2(5) 2_554 1_555 1_555
O2 Al2 O3 77.7(7) 2_554 1_555 3_474
O2 Al2 O3 95.7(8) 2_554 1_555 4_675
Al1 Al2 O2 106.8(6) 1_555 1_555 2_554
Al1 Al2 O2 39.8(3) 1_555 1_555 1_555
Al1 Al2 O1 128.5(4) 1_555 1_555 2_554
Al1 Al2 O1 82.4(4) 1_555 1_555 1_555
Al1 Al2 O3 134.5(7) 1_555 1_555 3_474
Al1 Al2 O3 40.7(6) 1_555 1_555 4_675
Al1 Al2 Al1 139.4(5) 2_554 1_555 1_555
Al1 Al2 O2 39.8(3) 2_554 1_555 2_554
Al1 Al2 O2 106.8(6) 2_554 1_555 1_555
Al1 Al2 O1 82.4(4) 2_554 1_555 2_554
Al1 Al2 O1 128.5(4) 2_554 1_555 1_555
Al1 Al2 O3 40.7(6) 2_554 1_555 3_474
Al1 Al2 O3 134.5(7) 2_554 1_555 4_675
C1 Al2 Al1 62.9(4) 3_474 1_555 2_554
C1 Al2 Al1 147.1(5) 3_474 1_555 1_555
C1 Al2 O2 77.2(8) 3_474 1_555 2_554
C1 Al2 O2 169.3(8) 3_474 1_555 1_555
C1 Al2 O1 20.0(5) 3_474 1_555 2_554
C1 Al2 O1 99.2(11) 3_474 1_555 1_555
C1 Al2 O3 78.4(7) 3_474 1_555 3_474
C1 Al2 O3 107.0(8) 3_474 1_555 4_675
C1 Al2 C1 112.9(13) 4_675 1_555 3_474
C1 Al2 Al1 147.1(5) 4_675 1_555 2_554
C1 Al2 Al1 62.9(4) 4_675 1_555 1_555
C1 Al2 O2 169.3(8) 4_675 1_555 2_554
C1 Al2 O2 77.2(8) 4_675 1_555 1_555
C1 Al2 O1 99.2(11) 4_675 1_555 2_554
C1 Al2 O1 20.0(5) 4_675 1_555 1_555
C1 Al2 O3 107.0(8) 4_675 1_555 3_474
C1 Al2 O3 78.4(7) 4_675 1_555 4_675
O4 Al2 C1 131.2(8) 3_474 1_555 4_675
O4 Al2 C1 25.0(5) 3_474 1_555 3_474
O4 Al2 Al1 37.9(2) 3_474 1_555 2_554
O4 Al2 Al1 160.9(4) 3_474 1_555 1_555
O4 Al2 O2 59.5(5) 3_474 1_555 2_554
O4 Al2 O2 144.7(6) 3_474 1_555 1_555
O4 Al2 O1 44.8(5) 3_474 1_555 2_554
O4 Al2 O1 113.1(7) 3_474 1_555 1_555
O4 Al2 O3 59.4(7) 3_474 1_555 3_474
O4 Al2 O3 123.1(7) 3_474 1_555 4_675
O4 Al2 O4 154.1(7) 4_675 1_555 3_474
O4 Al2 C1 25.0(5) 4_675 1_555 4_675
O4 Al2 C1 131.2(8) 4_675 1_555 3_474
O4 Al2 Al1 160.9(4) 4_675 1_555 2_554
O4 Al2 Al1 37.9(2) 4_675 1_555 1_555
O4 Al2 O2 144.7(6) 4_675 1_555 2_554
O4 Al2 O2 59.5(5) 4_675 1_555 1_555
O4 Al2 O1 113.1(7) 4_675 1_555 2_554
O4 Al2 O1 44.8(5) 4_675 1_555 1_555
O4 Al2 O3 123.1(7) 4_675 1_555 3_474
O4 Al2 O3 59.4(7) 4_675 1_555 4_675
Al2 O1 C1 129.1(15) 1_555 1_555 4_675
O4 O1 Al2 96.9(8) 4_675 1_555 1_555
O4 O1 C1 32.7(12) 4_675 1_555 4_675
C2 O1 O4 65.5(8) 1_555 1_555 4_675
C2 O1 Al2 158.9(6) 1_555 1_555 1_555
C2 O1 C1 32.9(12) 1_555 1_555 4_675
O3 O1 C2 156.6(9) 3_474 1_555 1_555
O3 O1 O4 128.1(8) 3_474 1_555 4_675
O3 O1 Al2 44.2(5) 3_474 1_555 1_555
O3 O1 C1 154.4(19) 3_474 1_555 4_675
O1 O1 O3 63.0(6) 2_554 1_555 3_474
O1 O1 C2 131.8(8) 2_554 1_555 1_555
O1 O1 O4 118.4(11) 2_554 1_555 4_675
O1 O1 Al2 45.0(7) 2_554 1_555 1_555
O1 O1 C1 134(2) 2_554 1_555 4_675
O2 O1 O1 90.0(7) 1_555 1_555 2_554
O2 O1 O3 63.1(5) 1_555 1_555 3_474
O2 O1 C2 126.4(10) 1_555 1_555 1_555
O2 O1 O4 65.0(6) 1_555 1_555 4_675
O2 O1 Al2 45.6(7) 1_555 1_555 1_555
O2 O1 C1 95.1(13) 1_555 1_555 4_675
O3 O1 O2 51.3(6) 4_675 1_555 1_555
O3 O1 O1 58.3(7) 4_675 1_555 2_554
O3 O1 O3 85.5(7) 4_675 1_555 3_474
O3 O1 C2 117.4(5) 4_675 1_555 1_555
O3 O1 O4 62.7(8) 4_675 1_555 4_675
O3 O1 Al2 41.5(4) 4_675 1_555 1_555
O3 O1 C1 90.9(16) 4_675 1_555 4_675
C3 O1 O3 120.5(6) 1_555 1_555 4_675
C3 O1 O2 151.5(8) 1_555 1_555 1_555
C3 O1 O1 108.4(6) 1_555 1_555 2_554
C3 O1 O3 144.7(7) 1_555 1_555 3_474
C3 O1 C2 26.7(7) 1_555 1_555 1_555
C3 O1 O4 86.8(7) 1_555 1_555 4_675
C3 O1 Al2 151.0(12) 1_555 1_555 1_555
C3 O1 C1 56.4(12) 1_555 1_555 4_675
Al2 O2 Al1 97.8(7) 1_555 1_555 1_555
O3 O2 Al2 49.9(5) 4_675 1_555 1_555
O3 O2 Al1 50.7(5) 4_675 1_555 1_555
Ow1 O2 O3 109(2) 4_665 1_555 4_675
Ow1 O2 Al2 111(2) 4_665 1_555 1_555
Ow1 O2 Al1 110.0(11) 4_665 1_555 1_555
O4 O2 Ow1 155.7(10) 4_675 1_555 4_665
O4 O2 O3 62.9(7) 4_675 1_555 4_675
O4 O2 Al2 81.5(7) 4_675 1_555 1_555
O4 O2 Al1 46.3(3) 4_675 1_555 1_555
O4 O2 O4 92.6(5) 1_555 1_555 4_675
O4 O2 Ow1 64.0(12) 1_555 1_555 4_665
O4 O2 O3 65.1(6) 1_555 1_555 4_675
O4 O2 Al2 109.5(10) 1_555 1_555 1_555
O4 O2 Al1 46.3(4) 1_555 1_555 1_555
O1 O2 O4 127.8(7) 1_555 1_555 1_555
O1 O2 O4 47.5(5) 1_555 1_555 4_675
O1 O2 Ow1 153.5(18) 1_555 1_555 4_665
O1 O2 O3 66.5(7) 1_555 1_555 4_675
O1 O2 Al2 44.6(7) 1_555 1_555 1_555
O1 O2 Al1 87.5(5) 1_555 1_555 1_555
O2 O2 O1 87.6(6) 2_554 1_555 1_555
O2 O2 O4 89.3(10) 2_554 1_555 1_555
O2 O2 O4 121.3(8) 2_554 1_555 4_675
O2 O2 Ow1 68(2) 2_554 1_555 4_665
O2 O2 O3 65.2(8) 2_554 1_555 4_675
O2 O2 Al2 43.6(6) 2_554 1_555 1_555
O2 O2 Al1 111.5(12) 2_554 1_555 1_555
O3 O2 O2 50.3(5) 3_474 1_555 2_554
O3 O2 O1 57.9(5) 3_474 1_555 1_555
O3 O2 O4 139.4(11) 3_474 1_555 1_555
O3 O2 O4 105.5(6) 3_474 1_555 4_675
O3 O2 Ow1 97.2(13) 3_474 1_555 4_665
O3 O2 O3 91.0(7) 3_474 1_555 4_675
O3 O2 Al2 41.3(4) 3_474 1_555 1_555
O3 O2 Al1 138.0(8) 3_474 1_555 1_555
O3 O2 O3 161.1(9) 1_555 1_555 3_474
O3 O2 O2 145.7(10) 1_555 1_555 2_554
O3 O2 O1 106.1(7) 1_555 1_555 1_555
O3 O2 O4 57.3(7) 1_555 1_555 1_555
O3 O2 O4 59.3(6) 1_555 1_555 4_675
O3 O2 Ow1 99.9(15) 1_555 1_555 4_665
O3 O2 O3 91.2(6) 1_555 1_555 4_675
O3 O2 Al2 135.7(6) 1_555 1_555 1_555
O3 O2 Al1 40.6(5) 1_555 1_555 1_555
O3 O2 O3 65.9(6) 2_654 1_555 1_555
O3 O2 O3 103.7(7) 2_654 1_555 3_474
O3 O2 O2 144.9(7) 2_654 1_555 2_554
O3 O2 O1 96.9(9) 2_654 1_555 1_555
O3 O2 O4 114.0(8) 2_654 1_555 1_555
O3 O2 O4 85.2(8) 2_654 1_555 4_675
O3 O2 Ow1 98(2) 2_654 1_555 4_665
O3 O2 O3 147.6(8) 2_654 1_555 4_675
O3 O2 Al2 134.9(8) 2_654 1_555 1_555
O3 O2 Al1 103.5(8) 2_654 1_555 1_555
Ow1 O2 O3 112.4(17) 3_464 1_555 2_654
Ow1 O2 O3 110.7(11) 3_464 1_555 1_555
Ow1 O2 O3 87.7(11) 3_464 1_555 3_474
Ow1 O2 O2 52.5(15) 3_464 1_555 2_554
Ow1 O2 O1 139.7(16) 3_464 1_555 1_555
Ow1 O2 O4 64.8(10) 3_464 1_555 1_555
Ow1 O2 O4 155.3(14) 3_464 1_555 4_675
Ow1 O2 Ow1 16(4) 3_464 1_555 4_665
Ow1 O2 O3 96.7(18) 3_464 1_555 4_675
Ow1 O2 Al2 96.0(17) 3_464 1_555 1_555
Ow1 O2 Al1 110.4(12) 3_464 1_555 1_555
C1 O2 Ow1 160(2) 4_675 1_555 3_464
C1 O2 O3 86.1(10) 4_675 1_555 2_654
C1 O2 O3 82.1(8) 4_675 1_555 1_555
C1 O2 O3 81.4(7) 4_675 1_555 3_474
C1 O2 O2 108.6(9) 4_675 1_555 2_554
C1 O2 O1 24.0(7) 4_675 1_555 1_555
C1 O2 O4 114.7(6) 4_675 1_555 1_555
C1 O2 O4 24.6(5) 4_675 1_555 4_675
C1 O2 Ow1 176(2) 4_675 1_555 4_665
C1 O2 O3 67.4(9) 4_675 1_555 4_675
C1 O2 Al2 65.1(9) 4_675 1_555 1_555
C1 O2 Al1 69.2(5) 4_675 1_555 1_555
Al1 O3 Al2 98.7(8) 1_555 1_555 3_675
O2 O3 Al1 49.2(5) 4_675 1_555 1_555
O2 O3 Al2 52.4(5) 4_675 1_555 3_675
O4 O3 O2 63.5(7) 1_555 1_555 4_675
O4 O3 Al1 46.6(5) 1_555 1_555 1_555
O4 O3 Al2 83.1(7) 1_555 1_555 3_675
O1 O3 O4 103.5(8) 3_675 1_555 1_555
O1 O3 O2 97.6(6) 3_675 1_555 4_675
O1 O3 Al1 140.3(9) 3_675 1_555 1_555
O1 O3 Al2 45.2(6) 3_675 1_555 3_675
O4 O3 O1 146.4(7) 4_675 1_555 3_675
O4 O3 O4 91.4(7) 4_675 1_555 1_555
O4 O3 O2 62.2(6) 4_675 1_555 4_675
O4 O3 Al1 44.8(6) 4_675 1_555 1_555
O4 O3 Al2 109.0(8) 4_675 1_555 3_675
O1 O3 O4 121.2(9) 4_675 1_555 4_675
O1 O3 O1 58.7(10) 4_675 1_555 3_675
O1 O3 O4 46.6(6) 4_675 1_555 1_555
O1 O3 O2 62.2(6) 4_675 1_555 4_675
O1 O3 Al1 83.8(8) 4_675 1_555 1_555
O1 O3 Al2 42.4(6) 4_675 1_555 3_675
O2 O3 O1 85.4(5) 3_675 1_555 4_675
O2 O3 O4 87.6(6) 3_675 1_555 4_675
O2 O3 O1 58.9(5) 3_675 1_555 3_675
O2 O3 O4 121.2(7) 3_675 1_555 1_555
O2 O3 O2 64.5(8) 3_675 1_555 4_675
O2 O3 Al1 109.5(7) 3_675 1_555 1_555
O2 O3 Al2 43.1(5) 3_675 1_555 3_675
O2 O3 O2 143.5(7) 1_555 1_555 3_675
O2 O3 O1 104.5(8) 1_555 1_555 4_675
O2 O3 O4 57.0(5) 1_555 1_555 4_675
O2 O3 O1 154.9(8) 1_555 1_555 3_675
O2 O3 O4 57.9(6) 1_555 1_555 1_555
O2 O3 O2 88.8(6) 1_555 1_555 4_675
O2 O3 Al1 39.6(4) 1_555 1_555 1_555
O2 O3 Al2 135.6(10) 1_555 1_555 3_675
O2 O3 O2 110.6(6) 2_654 1_555 1_555
O2 O3 O2 76.3(7) 2_654 1_555 3_675
O2 O3 O1 141.2(8) 2_654 1_555 4_675
O2 O3 O4 92.3(7) 2_654 1_555 4_675
O2 O3 O1 82.6(8) 2_654 1_555 3_675
O2 O3 O4 162.2(5) 2_654 1_555 1_555
O2 O3 O2 132.9(7) 2_654 1_555 4_675
O2 O3 Al1 134.4(7) 2_654 1_555 1_555
O2 O3 Al2 112.0(7) 2_654 1_555 3_675
C1 O3 O2 154.9(9) 1_555 1_555 2_654
C1 O3 O2 81.2(8) 1_555 1_555 1_555
C1 O3 O2 107.9(7) 1_555 1_555 3_675
C1 O3 O1 24.1(6) 1_555 1_555 4_675
C1 O3 O4 112.5(10) 1_555 1_555 4_675
C1 O3 O1 79.0(9) 1_555 1_555 3_675
C1 O3 O4 24.5(7) 1_555 1_555 1_555
C1 O3 O2 67.1(8) 1_555 1_555 4_675
C1 O3 Al1 68.7(9) 1_555 1_555 1_555
C1 O3 Al2 65.3(7) 1_555 1_555 3_675
O3 O3 C1 122.1(7) 2_654 1_555 1_555
O3 O3 O2 55.7(6) 2_654 1_555 2_654
O3 O3 O2 58.3(6) 2_654 1_555 1_555
O3 O3 O2 129.5(10) 2_654 1_555 3_675
O3 O3 O1 142.0(6) 2_654 1_555 4_675
O3 O3 O4 80.0(3) 2_654 1_555 4_675
O3 O3 O1 121.8(9) 2_654 1_555 3_675
O3 O3 O4 108.0(7) 2_654 1_555 1_555
O3 O3 O2 140.2(7) 2_654 1_555 4_675
O3 O3 Al1 95.3(5) 2_654 1_555 1_555
O3 O3 Al2 165.9(12) 2_654 1_555 3_675
Al1 O4 C1 135(2) 1_555 1_555 1_555
O1 O4 Al1 103.2(11) 4_675 1_555 1_555
O1 O4 C1 31.8(18) 4_675 1_555 1_555
C2 O4 O1 62.0(7) 4_675 1_555 4_675
C2 O4 Al1 164.6(13) 4_675 1_555 1_555
C2 O4 C1 30.3(17) 4_675 1_555 1_555
O3 O4 C2 121.0(10) 1_555 1_555 4_675
O3 O4 O1 70.7(10) 1_555 1_555 4_675
O3 O4 Al1 45.2(6) 1_555 1_555 1_555
O3 O4 C1 98(2) 1_555 1_555 1_555
O2 O4 O3 53.6(7) 4_675 1_555 1_555
O2 O4 C2 125.5(6) 4_675 1_555 4_675
O2 O4 O1 67.5(7) 4_675 1_555 4_675
O2 O4 Al1 43.7(4) 4_675 1_555 1_555
O2 O4 C1 96.7(14) 4_675 1_555 1_555
O2 O4 O2 87.4(5) 1_555 1_555 4_675
O2 O4 O3 64.8(6) 1_555 1_555 1_555
O2 O4 C2 144.4(6) 1_555 1_555 4_675
O2 O4 O1 135.4(14) 1_555 1_555 4_675
O2 O4 Al1 43.7(3) 1_555 1_555 1_555
O2 O4 C1 155(2) 1_555 1_555 1_555
O3 O4 O2 52.7(5) 4_675 1_555 1_555
O3 O4 O2 63.7(5) 4_675 1_555 4_675
O3 O4 O3 88.6(7) 4_675 1_555 1_555
O3 O4 C2 149.2(13) 4_675 1_555 4_675
O3 O4 O1 130.0(7) 4_675 1_555 4_675
O3 O4 Al1 43.4(5) 4_675 1_555 1_555
O3 O4 C1 149.8(14) 4_675 1_555 1_555
Ow1 O4 O3 94.4(10) 4_665 1_555 4_675
Ow1 O4 O2 56.5(11) 4_665 1_555 1_555
Ow1 O4 O2 143.3(15) 4_665 1_555 4_675
Ow1 O4 O3 100(2) 4_665 1_555 1_555
Ow1 O4 C2 88.8(10) 4_665 1_555 4_675
Ow1 O4 O1 133.0(15) 4_665 1_555 4_675
Ow1 O4 Al1 99.9(13) 4_665 1_555 1_555
Ow1 O4 C1 113.2(13) 4_665 1_555 1_555
C1 O4 Ow1 90(2) 2_655 1_555 4_665
C1 O4 O3 94.5(10) 2_655 1_555 4_675
C1 O4 O2 124.7(10) 2_655 1_555 1_555
C1 O4 O2 119.3(8) 2_655 1_555 4_675
C1 O4 O3 169.5(6) 2_655 1_555 1_555
C1 O4 C2 54.9(9) 2_655 1_555 4_675
C1 O4 O1 99.9(9) 2_655 1_555 4_675
C1 O4 Al1 137.0(11) 2_655 1_555 1_555
C1 O4 C1 75(3) 2_655 1_555 1_555
O4 O4 C1 25.8(6) 2_655 1_555 2_655
O4 O4 Ow1 114(2) 2_655 1_555 4_665
O4 O4 O3 83.8(8) 2_655 1_555 4_675
O4 O4 O2 130.5(11) 2_655 1_555 1_555
O4 O4 O2 93.5(6) 2_655 1_555 4_675
O4 O4 O3 145.7(6) 2_655 1_555 1_555
O4 O4 C2 67.1(6) 2_655 1_555 4_675
O4 O4 O1 88.9(7) 2_655 1_555 4_675
O4 O4 Al1 119.5(6) 2_655 1_555 1_555
O4 O4 C1 74(2) 2_655 1_555 1_555
C2 O4 O4 49.3(5) 3_575 1_555 2_655
C2 O4 C1 29.7(7) 3_575 1_555 2_655
C2 O4 Ow1 81.3(16) 3_575 1_555 4_665
C2 O4 O3 123.2(11) 3_575 1_555 4_675
C2 O4 O2 134.3(8) 3_575 1_555 1_555
C2 O4 O2 135.0(6) 3_575 1_555 4_675
C2 O4 O3 148.1(9) 3_575 1_555 1_555
C2 O4 C2 27.3(10) 3_575 1_555 4_675
C2 O4 O1 85.1(8) 3_575 1_555 4_675
C2 O4 Al1 166.6(12) 3_575 1_555 1_555
C2 O4 C1 54(2) 3_575 1_555 1_555
Al2 O4 C2 123.4(5) 3_675 1_555 3_575
Al2 O4 O4 111.4(5) 3_675 1_555 2_655
Al2 O4 C1 132.0(5) 3_675 1_555 2_655
Al2 O4 Ow1 133(2) 3_675 1_555 4_665
Al2 O4 O3 100.3(6) 3_675 1_555 4_675
Al2 O4 O2 99.9(8) 3_675 1_555 1_555
Al2 O4 O2 38.9(5) 3_675 1_555 4_675
Al2 O4 O3 37.5(4) 3_675 1_555 1_555
Al2 O4 C2 99.5(8) 3_675 1_555 4_675
Al2 O4 O1 38.3(7) 3_675 1_555 4_675
Al2 O4 Al1 65.2(7) 3_675 1_555 1_555
Al2 O4 C1 70(2) 3_675 1_555 1_555
Ow1 O4 Al2 150(2) 3_464 1_555 3_675
Ow1 O4 C2 71.7(14) 3_464 1_555 3_575
Ow1 O4 O4 98(2) 3_464 1_555 2_655
Ow1 O4 C1 75.0(19) 3_464 1_555 2_655
Ow1 O4 Ow1 16(4) 3_464 1_555 4_665
Ow1 O4 O3 88.8(10) 3_464 1_555 4_675
Ow1 O4 O2 63.1(12) 3_464 1_555 1_555
Ow1 O4 O2 148.8(9) 3_464 1_555 4_675
Ow1 O4 O3 115.1(19) 3_464 1_555 1_555
Ow1 O4 C2 85.7(10) 3_464 1_555 4_675
Ow1 O4 O1 141.2(11) 3_464 1_555 4_675
Ow1 O4 Al1 106.1(11) 3_464 1_555 1_555
Ow1 O4 C1 114.3(15) 3_464 1_555 1_555
O4 C1 O1 116(3) 1_555 1_555 4_675
C2 C1 O4 124(3) 4_675 1_555 1_555
C2 C1 O1 120.0(18) 4_675 1_555 4_675
C2 C1 C2 29.8(15) 3_575 1_555 4_675
C2 C1 O4 101(2) 3_575 1_555 1_555
C2 C1 O1 140.8(18) 3_575 1_555 4_675
C3 C1 C2 57.1(10) 4_675 1_555 3_575
C3 C1 C2 27.4(11) 4_675 1_555 4_675
C3 C1 O4 138.2(16) 4_675 1_555 1_555
C3 C1 O1 98.9(17) 4_675 1_555 4_675
C1 C1 C3 89.1(12) 2_655 1_555 4_675
C1 C1 C2 32.4(9) 2_655 1_555 3_575
C1 C1 C2 61.8(18) 2_655 1_555 4_675
C1 C1 O4 79(2) 2_655 1_555 1_555
C1 C1 O1 141(2) 2_655 1_555 4_675
O4 C1 C1 26.3(7) 2_655 1_555 2_655
O4 C1 C3 106.1(15) 2_655 1_555 4_675
O4 C1 C2 54.6(11) 2_655 1_555 3_575
O4 C1 C2 81(2) 2_655 1_555 4_675
O4 C1 O4 80(2) 2_655 1_555 1_555
O4 C1 O1 116.4(19) 2_655 1_555 4_675
Al2 C1 O4 118.8(8) 3_675 1_555 2_655
Al2 C1 C1 143.7(8) 3_675 1_555 2_655
Al2 C1 C3 123.1(16) 3_675 1_555 4_675
Al2 C1 C2 169.3(10) 3_675 1_555 3_575
Al2 C1 C2 149(2) 3_675 1_555 4_675
Al2 C1 O4 85.2(19) 3_675 1_555 1_555
Al2 C1 O1 31.0(13) 3_675 1_555 4_675
Al1 C1 Al2 58.1(6) 1_555 1_555 3_675
Al1 C1 O4 92.5(9) 1_555 1_555 2_655
Al1 C1 C1 100.9(9) 1_555 1_555 2_655
Al1 C1 C3 154.1(12) 1_555 1_555 4_675
Al1 C1 C2 127.2(13) 1_555 1_555 3_575
Al1 C1 C2 150.9(16) 1_555 1_555 4_675
Al1 C1 O4 27.1(14) 1_555 1_555 1_555
Al1 C1 O1 88.4(16) 1_555 1_555 4_675
O2 C1 Al1 35.2(3) 4_675 1_555 1_555
O2 C1 Al2 37.7(6) 4_675 1_555 3_675
O2 C1 O4 86.3(9) 4_675 1_555 2_655
O2 C1 C1 107.6(10) 4_675 1_555 2_655
O2 C1 C3 159.8(16) 4_675 1_555 4_675
O2 C1 C2 139.9(17) 4_675 1_555 3_575
O2 C1 C2 166(2) 4_675 1_555 4_675
O2 C1 O4 58.7(12) 4_675 1_555 1_555
O2 C1 O1 60.9(12) 4_675 1_555 4_675
O3 C1 O2 45.4(7) 1_555 1_555 4_675
O3 C1 Al1 35.9(5) 1_555 1_555 1_555
O3 C1 Al2 36.3(5) 1_555 1_555 3_675
O3 C1 O4 126.6(9) 1_555 1_555 2_655
O3 C1 C1 136.2(9) 1_555 1_555 2_655
O3 C1 C3 127.0(16) 1_555 1_555 4_675
O3 C1 C2 153.8(9) 1_555 1_555 3_575
O3 C1 C2 149.0(19) 1_555 1_555 4_675
O3 C1 O4 57.8(19) 1_555 1_555 1_555
O3 C1 O1 65.1(18) 1_555 1_555 4_675
C2 C2 C3 119.9(13) 2_654 1_555 1_555
C1 C2 C2 117.6(18) 4_675 1_555 2_654
C1 C2 C3 122(2) 4_675 1_555 1_555
C4 C2 C1 152(2) 1_555 1_555 4_675
C4 C2 C2 89.9(8) 1_555 1_555 2_654
C4 C2 C3 30.1(12) 1_555 1_555 1_555
C3 C2 C4 60.1(10) 2_654 1_555 1_555
C3 C2 C1 147(2) 2_654 1_555 4_675
C3 C2 C2 29.8(8) 2_654 1_555 2_654
C3 C2 C3 90.2(17) 2_654 1_555 1_555
O1 C2 C3 164.0(11) 1_555 1_555 2_654
O1 C2 C4 130.9(12) 1_555 1_555 1_555
O1 C2 C1 27.0(12) 1_555 1_555 4_675
O1 C2 C2 137.0(8) 1_555 1_555 2_654
O1 C2 C3 101.3(15) 1_555 1_555 1_555
O4 C2 O1 52.5(7) 4_675 1_555 1_555
O4 C2 C3 124.3(11) 4_675 1_555 2_654
O4 C2 C4 154.2(6) 4_675 1_555 1_555
O4 C2 C1 25.6(12) 4_675 1_555 4_675
O4 C2 C2 98.1(8) 4_675 1_555 2_654
O4 C2 C3 135.9(14) 4_675 1_555 1_555
C1 C2 O4 70.5(11) 3_574 1_555 4_675
C1 C2 O1 104.7(12) 3_574 1_555 1_555
C1 C2 C3 62.3(10) 3_574 1_555 2_654
C1 C2 C4 122.2(13) 3_574 1_555 1_555
C1 C2 C1 86(2) 3_574 1_555 4_675
C1 C2 C2 32.6(9) 3_574 1_555 2_654
C1 C2 C3 151.9(18) 3_574 1_555 1_555
C4 C2 C1 92.2(12) 2_654 1_555 3_574
C4 C2 O4 148.1(8) 2_654 1_555 4_675
C4 C2 O1 158.7(11) 2_654 1_555 1_555
C4 C2 C3 30.1(8) 2_654 1_555 2_654
C4 C2 C4 30.0(12) 2_654 1_555 1_555
C4 C2 C1 173.3(5) 2_654 1_555 4_675
C4 C2 C2 59.8(8) 2_654 1_555 2_654
C4 C2 C3 60.1(13) 2_654 1_555 1_555
O4 C2 C4 110.4(10) 3_574 1_555 2_654
O4 C2 C1 24.9(7) 3_574 1_555 3_574
O4 C2 O4 63.6(10) 3_574 1_555 4_675
O4 C2 O1 82.7(9) 3_574 1_555 1_555
O4 C2 C3 82.4(9) 3_574 1_555 2_654
O4 C2 C4 137.7(10) 3_574 1_555 1_555
O4 C2 C1 69.8(18) 3_574 1_555 4_675
O4 C2 C2 54.6(6) 3_574 1_555 2_654
O4 C2 C3 157.4(5) 3_574 1_555 1_555
C4 C3 C2 120(2) 1_555 1_555 1_555
C2 C3 C4 89.9(15) 2_654 1_555 1_555
C2 C3 C2 30.3(12) 2_654 1_555 1_555
C4 C3 C2 59.9(10) 2_654 1_555 2_654
C4 C3 C4 30.0(13) 2_654 1_555 1_555
C4 C3 C2 90.2(15) 2_654 1_555 1_555
C5 C3 C4 60.0(10) 1_555 1_555 2_654
C5 C3 C2 119.9(12) 1_555 1_555 2_654
C5 C3 C4 30.0(13) 1_555 1_555 1_555
C5 C3 C2 150.2(17) 1_555 1_555 1_555
C1 C3 C5 175.5(7) 4_675 1_555 1_555
C1 C3 C4 120.3(15) 4_675 1_555 2_654
C1 C3 C2 60.6(13) 4_675 1_555 2_654
C1 C3 C4 150.0(19) 4_675 1_555 1_555
C1 C3 C2 30.4(15) 4_675 1_555 1_555
C3 C3 C1 90.2(12) 2_654 1_555 4_675
C3 C3 C5 90.1(7) 2_654 1_555 1_555
C3 C3 C4 30.1(8) 2_654 1_555 2_654
C3 C3 C2 29.8(8) 2_654 1_555 2_654
C3 C3 C4 60.1(13) 2_654 1_555 1_555
C3 C3 C2 60.1(13) 2_654 1_555 1_555
O1 C3 C3 111.2(6) 1_555 1_555 2_654
O1 C3 C1 24.6(9) 1_555 1_555 4_675
O1 C3 C5 157.0(10) 1_555 1_555 1_555
O1 C3 C4 140.7(11) 1_555 1_555 2_654
O1 C3 C2 81.7(9) 1_555 1_555 2_654
O1 C3 C4 168.8(12) 1_555 1_555 1_555
O1 C3 C2 52.0(12) 1_555 1_555 1_555
C3 C4 C4 119.8(13) 1_555 1_555 2_654
C5 C4 C3 120(2) 1_555 1_555 1_555
C5 C4 C4 119.8(14) 1_555 1_555 2_654
C2 C4 C5 150(2) 1_555 1_555 1_555
C2 C4 C3 29.7(12) 1_555 1_555 1_555
C2 C4 C4 90.1(8) 1_555 1_555 2_654
C3 C4 C2 60.0(10) 2_654 1_555 1_555
C3 C4 C5 150(2) 2_654 1_555 1_555
C3 C4 C3 89.8(17) 2_654 1_555 1_555
C3 C4 C4 30.1(8) 2_654 1_555 2_654
C6 C4 C3 120.0(13) 1_555 1_555 2_654
C6 C4 C2 180.0(15) 1_555 1_555 1_555
C6 C4 C5 30.0(13) 1_555 1_555 1_555
C6 C4 C3 150.2(19) 1_555 1_555 1_555
C6 C4 C4 89.9(8) 1_555 1_555 2_654
C5 C4 C6 59.7(10) 2_654 1_555 1_555
C5 C4 C3 60.3(10) 2_654 1_555 2_654
C5 C4 C2 120.4(13) 2_654 1_555 1_555
C5 C4 C5 89.6(19) 2_654 1_555 1_555
C5 C4 C3 150.1(19) 2_654 1_555 1_555
C5 C4 C4 30.2(8) 2_654 1_555 2_654
C2 C4 C5 90.1(12) 2_654 1_555 2_654
C2 C4 C6 149.7(14) 2_654 1_555 1_555
C2 C4 C3 29.7(8) 2_654 1_555 2_654
C2 C4 C2 30.3(11) 2_654 1_555 1_555
C2 C4 C5 178.7(14) 2_654 1_555 1_555
C2 C4 C3 60.0(13) 2_654 1_555 1_555
C2 C4 C4 59.8(8) 2_654 1_555 2_654
C6 C4 C2 120.0(13) 2_654 1_555 2_654
C6 C4 C5 29.9(8) 2_654 1_555 2_654
C6 C4 C6 29.8(10) 2_654 1_555 1_555
C6 C4 C3 90.2(11) 2_654 1_555 2_654
C6 C4 C2 150.3(14) 2_654 1_555 1_555
C6 C4 C5 59.7(14) 2_654 1_555 1_555
C6 C4 C3 178.7(14) 2_654 1_555 1_555
C6 C4 C4 60.1(7) 2_654 1_555 2_654
C4 C5 C6 120(2) 1_555 1_555 1_555
C6 C5 C4 89.9(17) 2_654 1_555 1_555
C6 C5 C6 29.7(12) 2_654 1_555 1_555
C4 C5 C6 60.0(11) 2_654 1_555 2_654
C4 C5 C4 29.9(14) 2_654 1_555 1_555
C4 C5 C6 89.7(16) 2_654 1_555 1_555
C3 C5 C4 59.7(9) 1_555 1_555 2_654
C3 C5 C6 119.7(12) 1_555 1_555 2_654
C3 C5 C4 29.8(13) 1_555 1_555 1_555
C3 C5 C6 149.4(18) 1_555 1_555 1_555
C5 C5 C3 89.9(7) 2_654 1_555 1_555
C5 C5 C4 30.2(8) 2_654 1_555 2_654
C5 C5 C6 29.8(8) 2_654 1_555 2_654
C5 C5 C4 60.1(14) 2_654 1_555 1_555
C5 C5 C6 59.5(13) 2_654 1_555 1_555
C5 C6 C6 120.5(13) 1_555 1_555 2_654
C5 C6 C5 90.7(19) 2_654 1_555 1_555
C5 C6 C6 29.8(8) 2_654 1_555 2_654
C4 C6 C5 60.3(10) 1_555 1_555 2_654
C4 C6 C5 30.4(13) 1_555 1_555 1_555
C4 C6 C6 90.1(8) 1_555 1_555 2_654
C4 C6 C4 30.0(12) 2_654 1_555 1_555
C4 C6 C5 30.3(8) 2_654 1_555 2_654
C4 C6 C5 60.4(14) 2_654 1_555 1_555
C4 C6 C6 60.1(7) 2_654 1_555 2_654
Ow1 C6 C4 146.6(14) 4_675 1_555 2_654
Ow1 C6 C4 116.8(14) 4_675 1_555 1_555
Ow1 C6 C5 175.4(13) 4_675 1_555 2_654
Ow1 C6 C5 86.4(17) 4_675 1_555 1_555
Ow1 C6 C6 152.7(12) 4_675 1_555 2_654
O2 Ow1 Ow1 112(3) 4_665 1_555 2_755
O4 Ow1 O2 59.5(10) 4_665 1_555 4_665
O4 Ow1 Ow1 100(6) 4_665 1_555 2_755
C6 Ow1 O4 81.3(18) 4_675 1_555 4_665
C6 Ow1 O2 95(3) 4_675 1_555 4_665
C6 Ow1 Ow1 151(3) 4_675 1_555 2_755
O2 Ow1 C6 154(2) 3_665 1_555 4_675
O2 Ow1 O4 83.2(15) 3_665 1_555 4_665
O2 Ow1 O2 59.8(12) 3_665 1_555 4_665
O2 Ow1 Ow1 52.9(16) 3_665 1_555 2_755
O4 Ow1 O2 52.1(10) 3_665 1_555 3_665
O4 Ow1 C6 134(3) 3_665 1_555 4_675
O4 Ow1 O4 134.0(18) 3_665 1_555 4_665
O4 Ow1 O2 85.7(10) 3_665 1_555 4_665
O4 Ow1 Ow1 64(5) 3_665 1_555 2_755

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 4.00500 4355.72344 4425.00000 0.00023
2 4.02000 4356.69301 4698.00000 0.00021
3 4.03500 4357.52455 4432.00000 0.00023
4 4.05000 4358.22046 4541.00000 0.00022
5 4.06500 4358.78313 4617.00000 0.00022
6 4.08000 4359.21492 4514.00000 0.00022
7 4.09500 4359.51819 4624.00000 0.00022
8 4.11000 4359.69527 4478.00000 0.00022
9 4.12500 4359.74848 4500.00000 0.00022
10 4.14000 4359.68012 4305.00000 0.00023
11 4.15500 4359.49249 4515.00000 0.00022
12 4.17000 4359.18788 4489.00000 0.00022
13 4.18500 4358.76856 4343.00000 0.00023
14 4.20000 4358.23679 4602.00000 0.00022
15 4.21500 4357.59483 4456.00000 0.00022
16 4.23000 4356.84492 4367.00000 0.00023
17 4.24500 4355.98930 4293.00000 0.00023
18 4.26000 4355.03023 4327.00000 0.00023
19 4.27500 4353.96993 4351.00000 0.00023
20 4.29000 4352.81066 4280.00000 0.00023
21 4.30500 4351.55468 4253.00000 0.00024
22 4.32000 4350.20425 4294.00000 0.00023
23 4.33500 4348.76168 4485.00000 0.00022
24 4.35000 4347.22931 4411.00000 0.00023
25 4.36500 4345.60955 4298.00000 0.00023
26 4.38000 4343.90491 4426.00000 0.00023
27 4.39500 4342.11811 4222.00000 0.00024
28 4.41000 4340.25221 4253.00000 0.00024
29 4.42500 4338.31121 4264.00000 0.00023
30 4.44000 4336.30370 4265.00000 0.00023
31 4.45500 4334.23351 4348.00000 0.00023
32 4.47000 4332.08133 4156.00000 0.00024
33 4.48500 4329.84954 4351.00000 0.00023
34 4.50000 4327.54111 4112.00000 0.00024
35 4.51500 4325.15886 4287.00000 0.00023
36 4.53000 4322.70555 4247.00000 0.00024
37 4.54500 4320.18382 4381.00000 0.00023
38 4.56000 4317.59623 4257.00000 0.00023
39 4.57500 4314.94529 4297.00000 0.00023
40 4.59000 4312.23346 4143.00000 0.00024
41 4.60500 4309.46314 4194.00000 0.00024
42 4.62000 4306.63669 4104.00000 0.00024
43 4.63500 4303.75646 4099.00000 0.00024
44 4.65000 4300.82475 4094.00000 0.00024
45 4.66500 4297.84386 4155.00000 0.00024
46 4.68000 4294.81606 4197.00000 0.00024
47 4.69500 4291.74363 4207.00000 0.00024
48 4.71000 4288.62883 4362.00000 0.00023
49 4.72500 4285.47392 4230.00000 0.00024
50 4.74000 4282.28118 4084.00000 0.00024
51 4.75500 4279.05288 4111.00000 0.00024
52 4.77000 4275.79130 4084.00000 0.00024
53 4.78500 4272.49875 4176.00000 0.00024
54 4.80000 4269.17753 4172.00000 0.00024
55 4.81500 4265.82999 4089.00000 0.00024
56 4.83000 4262.45849 4060.00000 0.00025
57 4.84500 4259.06541 4169.00000 0.00024
58 4.86000 4255.65318 4006.00000 0.00025
59 4.87500 4252.22424 4067.00000 0.00025
60 4.89000 4248.78108 4079.00000 0.00025
61 4.90500 4245.32624 4096.00000 0.00024
62 4.92000 4241.86228 4264.00000 0.00023
63 4.93500 4238.39183 4214.00000 0.00024
64 4.95000 4234.91756 4343.00000 0.00023
65 4.96500 4231.44221 3909.00000 0.00026
66 4.98000 4227.96857 4201.00000 0.00024
67 4.99500 4224.49950 3948.00000 0.00025
68 5.01000 4221.03792 4146.00000 0.00024
69 5.02500 4217.58686 4096.00000 0.00024
70 5.04000 4214.14941 4129.00000 0.00024
71 5.05500 4210.72873 4244.00000 0.00024
72 5.07000 4207.32812 4168.00000 0.00024
73 5.08500 4203.95096 4138.00000 0.00024
74 5.10000 4200.60073 3989.00000 0.00025
75 5.11500 4197.28106 4089.00000 0.00024
76 5.13000 4193.99568 4115.00000 0.00024
77 5.14500 4190.74848 4178.00000 0.00024
78 5.16000 4187.54349 4121.00000 0.00024
79 5.17500 4184.38491 4175.00000 0.00024
80 5.19000 4181.27709 4263.00000 0.00023
81 5.20500 4178.22463 4158.00000 0.00024
82 5.22000 4175.23229 4240.00000 0.00024
83 5.23500 4172.30504 4018.00000 0.00025
84 5.25000 4169.44812 4009.00000 0.00025
85 5.26500 4166.66701 4044.00000 0.00025
86 5.28000 4163.96748 4036.00000 0.00025
87 5.29500 4161.35559 4113.00000 0.00024
88 5.31000 4158.83775 4118.00000 0.00024
89 5.32500 4156.42073 4083.00000 0.00024
90 5.34000 4154.11170 4221.00000 0.00024
91 5.35500 4151.91824 4048.00000 0.00025
92 5.37000 4149.84844 4157.00000 0.00024
93 5.38500 4147.91086 4137.00000 0.00024
94 5.40000 4146.11469 4097.00000 0.00024
95 5.41500 4144.46969 4187.00000 0.00024
96 5.43000 4142.98635 4086.00000 0.00024
97 5.44500 4141.67592 4136.00000 0.00024
98 5.46000 4140.55048 4096.00000 0.00024
99 5.47500 4139.62306 4127.00000 0.00024
100 5.49000 4138.90777 4147.00000 0.00024
101 5.50500 4138.41984 4324.00000 0.00023
102 5.52000 4138.17586 4207.00000 0.00024
103 5.53500 4138.19388 4231.00000 0.00024
104 5.55000 4138.49361 4260.00000 0.00023
105 5.56500 4139.09669 4279.00000 0.00023
106 5.58000 4140.02688 4209.00000 0.00024
107 5.59500 4141.31046 4140.00000 0.00024
108 5.61000 4142.97656 4216.00000 0.00024
109 5.62500 4145.05764 4201.00000 0.00024
110 5.64000 4147.59011 4271.00000 0.00023
111 5.65500 4150.61500 4150.00000 0.00024
112 5.67000 4154.17890 4316.00000 0.00023
113 5.68500 4158.33508 4405.00000 0.00023
114 5.70000 4163.14486 4380.00000 0.00023
115 5.71500 4168.67939 4377.00000 0.00023
116 5.73000 4175.02170 4220.00000 0.00024
117 5.74500 4182.26923 4235.00000 0.00024
118 5.76000 4190.53680 4347.00000 0.00023
119 5.77500 4199.95998 4323.00000 0.00023
120 5.79000 4210.69881 4297.00000 0.00023
121 5.80500 4222.94179 4356.00000 0.00023
122 5.82000 4236.90971 4352.00000 0.00023
123 5.83500 4252.85880 4440.00000 0.00023
124 5.85000 4271.08204 4384.00000 0.00023
125 5.86500 4291.90713 4627.00000 0.00022
126 5.88000 4315.68874 4462.00000 0.00022
127 5.89500 4342.79308 4607.00000 0.00022
128 5.91000 4373.57420 4675.00000 0.00021
129 5.92500 4408.34548 4607.00000 0.00022
130 5.94000 4447.35212 4917.00000 0.00020
131 5.95500 4490.75344 4731.00000 0.00021
132 5.97000 4538.61943 4815.00000 0.00021
133 5.98500 4590.94045 4767.00000 0.00021
134 6.00000 4647.64544 4972.00000 0.00020
135 6.01500 4708.62294 4828.00000 0.00021
136 6.03000 4773.74079 5097.00000 0.00020
137 6.04500 4842.86228 5007.00000 0.00020
138 6.06000 4915.85817 5015.00000 0.00020
139 6.07500 4992.61489 5160.00000 0.00019
140 6.09000 5073.03962 5170.00000 0.00019
141 6.10500 5157.06300 5273.00000 0.00019
142 6.12000 5244.64015 5259.00000 0.00019
143 6.13500 5335.75055 5534.00000 0.00018
144 6.15000 5430.39725 5540.00000 0.00018
145 6.16500 5528.60578 5495.00000 0.00018
146 6.18000 5630.42282 5752.00000 0.00017
147 6.19500 5735.91507 5989.00000 0.00017
148 6.21000 5845.16817 5987.00000 0.00017
149 6.22500 5958.28596 5868.00000 0.00017
150 6.24000 6075.38992 5924.00000 0.00017
151 6.25500 6196.61893 6181.00000 0.00016
152 6.27000 6322.12939 6210.00000 0.00016
153 6.28500 6452.09575 6176.00000 0.00016
154 6.30000 6586.71174 6451.00000 0.00016
155 6.31500 6726.19412 6672.00000 0.00015
156 6.33000 6870.81146 6740.00000 0.00015
157 6.34500 7020.73354 7089.00000 0.00014
158 6.36000 7176.15381 7130.00000 0.00014
159 6.37500 7337.46534 7430.00000 0.00013
160 6.39000 7504.98826 7406.00000 0.00014
161 6.40500 7679.07057 7599.00000 0.00013
162 6.42000 7860.09080 8126.00000 0.00012
163 6.43500 8048.46096 8222.00000 0.00012
164 6.45000 8244.62999 8240.00000 0.00012
165 6.46500 8449.08765 8630.00000 0.00012
166 6.48000 8662.36897 8567.00000 0.00012
167 6.49500 8885.05935 9288.00000 0.00011
168 6.51000 9117.80049 9139.00000 0.00011
169 6.52500 9361.29717 9467.00000 0.00011
170 6.54000 9616.32512 10053.00000 0.00010
171 6.55500 9883.74033 10278.00000 0.00010
172 6.57000 10164.48983 10528.00000 0.00009
173 6.58500 10459.62456 10701.00000 0.00009
174 6.60000 10770.31443 10951.00000 0.00009
175 6.61500 11097.86605 11439.00000 0.00009
176 6.63000 11443.74308 11938.00000 0.00008
177 6.64500 11809.58906 12381.00000 0.00008
178 6.66000 12197.25131 12947.00000 0.00008
179 6.67500 12608.80365 13670.00000 0.00007
180 6.69000 13046.56331 14243.00000 0.00007
181 6.70500 13513.09472 14357.00000 0.00007
182 6.72000 14011.18952 14734.00000 0.00007
183 6.73500 14543.80794 14746.00000 0.00007
184 6.75000 15113.96251 15695.00000 0.00006
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1900 32.49000 924.16738 944.00000 0.00106
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1911 32.65500 924.77330 981.00000 0.00102
1912 32.67000 925.39048 969.00000 0.00103
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1914 32.70000 927.24091 949.00000 0.00105
1915 32.71500 928.51300 914.00000 0.00109
1916 32.73000 930.04501 935.00000 0.00107
1917 32.74500 931.86173 937.00000 0.00107
1918 32.76000 933.99115 899.00000 0.00111
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1920 32.79000 939.31880 951.00000 0.00105
1921 32.80500 942.59303 1012.00000 0.00099
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1927 32.89500 973.95414 938.00000 0.00107
1928 32.91000 981.69835 1012.00000 0.00099
1929 32.92500 990.33217 1080.00000 0.00093
1930 32.94000 999.91310 998.00000 0.00100
1931 32.95500 1010.49031 995.00000 0.00101
1932 32.97000 1022.10362 993.00000 0.00101
1933 32.98500 1034.78648 998.00000 0.00100
1934 33.00000 1048.57380 945.00000 0.00106
1935 33.01500 1063.51387 1027.00000 0.00097
1936 33.03000 1079.67874 1021.00000 0.00098
1937 33.04500 1097.16723 1106.00000 0.00090
1938 33.06000 1116.09772 1080.00000 0.00093
1939 33.07500 1136.59263 1111.00000 0.00090
1940 33.09000 1158.75816 1088.00000 0.00092
1941 33.10500 1182.66226 1136.00000 0.00088
1942 33.12000 1208.31185 1144.00000 0.00087
1943 33.13500 1235.62941 1154.00000 0.00087
1944 33.15000 1264.42933 1166.00000 0.00086
1945 33.16500 1294.39503 1216.00000 0.00082
1946 33.18000 1325.05906 1179.00000 0.00085
1947 33.19500 1355.78846 1244.00000 0.00080
1948 33.21000 1385.77755 1198.00000 0.00083
1949 33.22500 1414.05004 1328.00000 0.00075
1950 33.24000 1439.47247 1353.00000 0.00074
1951 33.25500 1460.78347 1333.00000 0.00075
1952 33.27000 1476.64708 1458.00000 0.00069
1953 33.28500 1485.74154 1464.00000 0.00068
1954 33.30000 1486.89617 1403.00000 0.00071
1955 33.31500 1479.28285 1401.00000 0.00071
1956 33.33000 1462.64931 1395.00000 0.00072
1957 33.34500 1437.54470 1390.00000 0.00072
1958 33.36000 1405.44246 1448.00000 0.00069
1959 33.37500 1368.65005 1371.00000 0.00073
1960 33.39000 1329.96027 1347.00000 0.00074
1961 33.40500 1292.14146 1365.00000 0.00073
1962 33.42000 1257.47505 1363.00000 0.00073
1963 33.43500 1227.51311 1286.00000 0.00078
1964 33.45000 1203.07868 1240.00000 0.00081
1965 33.46500 1184.41180 1187.00000 0.00084
1966 33.48000 1171.34746 1232.00000 0.00081
1967 33.49500 1163.45870 1217.00000 0.00082
1968 33.51000 1160.14578 1282.00000 0.00078
1969 33.52500 1160.67737 1180.00000 0.00085
1970 33.54000 1164.19614 1249.00000 0.00080
1971 33.55500 1169.70075 1224.00000 0.00082
1972 33.57000 1176.01701 1129.00000 0.00089
1973 33.58500 1181.78365 1157.00000 0.00086
1974 33.60000 1185.49704 1198.00000 0.00083
1975 33.61500 1185.66665 1143.00000 0.00087
1976 33.63000 1181.12055 1134.00000 0.00088
1977 33.64500 1171.37149 1157.00000 0.00086
1978 33.66000 1156.83762 1058.00000 0.00095
1979 33.67500 1138.72993 1022.00000 0.00098
1980 33.69000 1118.63838 1098.00000 0.00091
1981 33.70500 1098.06482 1012.00000 0.00099
1982 33.72000 1078.13288 1078.00000 0.00093
1983 33.73500 1059.52545 1076.00000 0.00093
1984 33.75000 1042.56331 1073.00000 0.00093
1985 33.76500 1027.32467 1035.00000 0.00097
1986 33.78000 1013.74711 1059.00000 0.00094
1987 33.79500 1001.69843 1011.00000 0.00099
1988 33.81000 991.01951 971.00000 0.00103
1989 33.82500 981.54815 949.00000 0.00105
1990 33.84000 973.13108 926.00000 0.00108
1991 33.85500 965.63020 1008.00000 0.00099
1992 33.87000 958.92484 978.00000 0.00102
1993 33.88500 952.91199 916.00000 0.00109
1994 33.90000 947.50553 969.00000 0.00103
1995 33.91500 942.63429 949.00000 0.00105
1996 33.93000 938.24103 959.00000 0.00104
1997 33.94500 934.28050 893.00000 0.00112
1998 33.96000 930.71776 967.00000 0.00103
1999 33.97500 927.52683 926.00000 0.00108
2000 33.99000 924.68957 948.00000 0.00105
2001 34.00500 922.19495 890.00000 0.00112
2002 34.02000 920.03861 885.00000 0.00113
2003 34.03500 918.22280 924.00000 0.00108
2004 34.05000 916.75654 901.00000 0.00111
2005 34.06500 915.65618 902.00000 0.00111
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2007 34.09500 914.65975 953.00000 0.00105
2008 34.11000 914.84045 915.00000 0.00109
2009 34.12500 915.54257 986.00000 0.00101
2010 34.14000 916.83178 951.00000 0.00105
2011 34.15500 918.78507 976.00000 0.00102
2012 34.17000 921.48905 952.00000 0.00105
2013 34.18500 925.03621 992.00000 0.00101
2014 34.20000 929.51864 1005.00000 0.00100
2015 34.21500 935.01919 1007.00000 0.00099
2016 34.23000 941.60063 1092.00000 0.00092
2017 34.24500 949.29110 1057.00000 0.00095
2018 34.26000 958.07090 1048.00000 0.00095
2019 34.27500 967.85468 1030.00000 0.00097
2020 34.29000 978.46847 1133.00000 0.00088
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2100 35.49000 946.61219 1047.00000 0.00096
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4537 72.04500 587.98673 624.00000 0.00160
4538 72.06000 587.57954 614.00000 0.00163
4539 72.07500 587.33491 603.00000 0.00166
4540 72.09000 587.25100 630.00000 0.00159
4541 72.10500 587.33455 593.00000 0.00169
4542 72.12000 587.60161 601.00000 0.00166
4543 72.13500 588.07698 624.00000 0.00160
4544 72.15000 588.79213 542.00000 0.00185
4545 72.16500 589.78315 571.00000 0.00175
4546 72.18000 591.08882 610.00000 0.00164
4547 72.19500 592.74892 639.00000 0.00156
4548 72.21000 594.80269 651.00000 0.00154
4549 72.22500 597.28646 640.00000 0.00156
4550 72.24000 600.22943 613.00000 0.00163
4551 72.25500 603.64573 623.00000 0.00161

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Al2_3_Full.cif      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Al2_3_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Al2_3_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM003_Al2_3_Full.cif      
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Al2_3_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Al2_3_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Al2_3_Full.cif      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     339.71 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Al2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Al2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Al2_3_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Al2_3_Full.cif      
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Al2_3_Full.cif      
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT340_Al2_3_Full.cif      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    Please Check 
RESPONSE: Structure model was refined from powder diffraction data.
;
# end Validation Reply Form
#--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_Al18
_database_code_depnum_ccdc_archive 'CCDC 1981188'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C12 Al O5'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C12 Al O5'
_chemical_formula_weight         251.10
_cell_formula_units_Z            4
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0398
_pd_proc_ls_prof_wR_factor       0.0543
_pd_proc_ls_prof_wR_expected     0.0202
_refine_ls_R_I_factor            0.0236
_refine_ls_goodness_of_fit_all   2.69344



#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   16.9726(16)
_cell_length_b                   6.6331(6)
_cell_length_c                   10.0413(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.505(9)
_cell_angle_gamma                90
_cell_volume                     1011.63(16)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/C
_symmetry_space_group_name_Hall  '-P 2ybc'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al 4 -0.0054(11) 0.903(2) 0.2349(16) 1 0.60(16)
O1 O 4 -0.0041(17) 0.659(4) 0.332(2) 1 0.60(16)
O2 O 4 -0.0990(17) 1.024(3) 0.274(2) 1 0.60(16)
O3 O 4 -0.1029(16) 1.349(4) 0.2687(19) 1 0.60(16)
C1 C 4 -0.142(2) 1.187(6) 0.261(4) 1 0.60(16)
C13 C 4 -0.117(2) 0.848(6) 0.517(4) 1 0.60(16)
O4 O 4 -0.0850(12) 0.680(4) 0.549(3) 1 0.60(16)
O5 O 4 -0.0814(15) 1.010(4) 0.570(2) 1 0.60(16)
C2 C 4 -0.23518 1.1764 0.24478 1 0.60(16)
C3 C 4 -0.29515 1.31535 0.14631 1 0.60(16)
C4 C 4 -0.38483 1.28799 0.0893 1 0.60(16)
C5 C 4 -0.41776 1.12219 0.12928 1 0.60(16)
C6 C 4 -0.36114 0.98224 0.22884 1 0.60(16)
C7 C 4 -0.26816 1.00863 0.29282 1 0.60(16)
C8 C 4 -0.39774 0.81572 0.26415 1 0.60(16)
C9 C 4 -0.34459 0.6735 0.36228 1 0.60(16)
C11 C 4 -0.2545 0.6971 0.42896 1 0.60(16)
C12 C 4 -0.21442 0.86534 0.40047 1 0.60(16)

# 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
Al1 O4 1.83(2) 1_555 3_564
Al1 O1 1.86(3) 1_555 2_555
Al1 O1 1.88(3) 1_555 1_555
Al1 O3 1.89(4) 1_555 2_545
Al1 O5 1.94(2) 1_555 4_576
Al1 O2 1.97(4) 1_555 1_555
Al1 C13 2.73(4) 1_555 3_564
Al1 C1 2.87(4) 1_555 2_545
Al1 C13 2.94(3) 1_555 4_576
Al1 C1 3.09(4) 1_555 1_555
Al1 O2 3.10(3) 1_555 2_545
Al1 O5 3.16(3) 1_555 3_564
O1 Al1 1.86(3) 1_555 2_545
O1 Al1 1.88(3) 1_555 1_555
O1 O3 2.55(4) 1_555 1_545
O1 O5 2.57(4) 1_555 4_576
O1 O2 2.58(4) 1_555 2_545
O1 O5 2.62(3) 1_555 3_564
O1 O4 2.67(3) 1_555 4_566
O1 O3 2.75(4) 1_555 2_545
O1 O4 2.76(3) 1_555 3_564
O1 O2 2.82(4) 1_555 1_555
O1 C13 2.88(3) 1_555 3_564
O1 C1 3.03(5) 1_555 2_545
O1 O4 3.05(4) 1_555 1_555
O2 C1 1.28(5) 1_555 1_555
O2 Al1 1.97(4) 1_555 1_555
O2 O3 2.16(4) 1_555 1_555
O2 C2 2.42(3) 1_555 1_555
O2 O1 2.58(4) 1_555 2_555
O2 O4 2.73(4) 1_555 3_564
O2 O5 2.76(3) 1_555 4_576
O2 O1 2.82(4) 1_555 1_555
O2 C13 2.85(5) 1_555 1_555
O2 O5 2.85(4) 1_555 1_555
O2 C7 2.96(3) 1_555 1_555
O2 C12 2.96(3) 1_555 1_555
O2 Al1 3.10(3) 1_555 2_555
O3 C1 1.25(5) 1_555 1_555
O3 Al1 1.89(4) 1_555 2_555
O3 O2 2.16(4) 1_555 1_555
O3 O5 2.37(4) 1_555 3_574
O3 C2 2.44(3) 1_555 1_555
O3 O1 2.55(4) 1_555 1_565
O3 O1 2.75(4) 1_555 2_555
O3 O4 2.89(3) 1_555 4_576
O3 C3 2.94(3) 1_555 1_555
O3 C13 3.15(5) 1_555 3_574
C1 O3 1.25(5) 1_555 1_555
C1 O2 1.28(5) 1_555 1_555
C1 C2 1.51(4) 1_555 1_555
C1 C3 2.47(3) 1_555 1_555
C1 C7 2.58(4) 1_555 1_555
C1 Al1 2.87(4) 1_555 2_555
C1 O1 3.03(5) 1_555 2_555
C1 O5 3.03(4) 1_555 1_555
C1 C12 3.09(4) 1_555 1_555
C1 Al1 3.09(4) 1_555 1_555
C13 O4 1.22(5) 1_555 1_555
C13 O5 1.23(4) 1_555 1_555
C13 C12 1.54(3) 1_555 1_555
C13 C10 2.32(4) 1_555 1_555
C13 Al1 2.73(4) 1_555 3_565
C13 C7 2.76(3) 1_555 1_555
C13 O2 2.85(5) 1_555 1_555
C13 O1 2.88(3) 1_555 3_565
C13 Al1 2.94(3) 1_555 4_576
C13 O3 3.15(5) 1_555 3_575
O4 C13 1.22(5) 1_555 1_555
O4 Al1 1.83(2) 1_555 3_565
O4 O5 2.20(3) 1_555 1_555
O4 C12 2.375(19) 1_555 1_555
O4 C10 2.578(18) 1_555 1_555
O4 O1 2.67(3) 1_555 4_566
O4 O2 2.73(4) 1_555 3_565
O4 O1 2.76(3) 1_555 3_565
O4 O3 2.89(3) 1_555 4_576
O4 O1 3.05(4) 1_555 1_555
O5 C13 1.23(4) 1_555 1_555
O5 Al1 1.94(2) 1_555 4_576
O5 O4 2.20(3) 1_555 1_555
O5 C12 2.34(2) 1_555 1_555
O5 O3 2.37(4) 1_555 3_575
O5 O1 2.57(4) 1_555 4_576
O5 O1 2.62(3) 1_555 3_565
O5 O2 2.76(3) 1_555 4_576
O5 O2 2.85(4) 1_555 1_555
O5 C1 3.03(4) 1_555 1_555
O5 C7 3.15(2) 1_555 1_555
O5 Al1 3.16(3) 1_555 3_565
C2 C3 1.40174 1_555 1_555
C2 C7 1.42317 1_555 1_555
C2 C1 1.51(4) 1_555 1_555
C2 O2 2.42(3) 1_555 1_555
C2 C4 2.42843 1_555 1_555
C2 O3 2.44(3) 1_555 1_555
C2 C6 2.43912 1_555 1_555
C2 C12 2.51667 1_555 1_555
C2 C5 2.80526 1_555 1_555
C3 C4 1.37830 1_555 1_555
C3 C2 1.40174 1_555 1_555
C3 C5 2.38407 1_555 1_555
C3 C7 2.43141 1_555 1_555
C3 C1 2.47(3) 1_555 1_555
C3 C6 2.76617 1_555 1_555
C3 O3 2.94(3) 1_555 1_555
C4 C5 1.37233 1_555 1_555
C4 C3 1.37830 1_555 1_555
C4 C6 2.39481 1_555 1_555
C4 C2 2.42843 1_555 1_555
C4 C7 2.81411 1_555 1_555
C5 C4 1.37233 1_555 1_555
C5 C6 1.38823 1_555 1_555
C5 C8 2.38143 1_555 1_555
C5 C3 2.38407 1_555 1_555
C5 C7 2.44735 1_555 1_555
C5 C2 2.80526 1_555 1_555
C6 C5 1.38823 1_555 1_555
C6 C8 1.38859 1_555 1_555
C6 C7 1.42440 1_555 1_555
C6 C9 2.39420 1_555 1_555
C6 C4 2.39481 1_555 1_555
C6 C12 2.43763 1_555 1_555
C6 C2 2.43912 1_555 1_555
C6 C10 2.76493 1_555 1_555
C6 C3 2.76617 1_555 1_555
C7 C12 1.42258 1_555 1_555
C7 C2 1.42317 1_555 1_555
C7 C6 1.42440 1_555 1_555
C7 C10 2.43097 1_555 1_555
C7 C3 2.43141 1_555 1_555
C7 C5 2.44735 1_555 1_555
C7 C8 2.44787 1_555 1_555
C7 C1 2.58(4) 1_555 1_555
C7 C13 2.76(3) 1_555 1_555
C7 C9 2.81393 1_555 1_555
C7 C4 2.81411 1_555 1_555
C7 O2 2.96(3) 1_555 1_555
C7 O5 3.15(2) 1_555 1_555
C8 C9 1.37158 1_555 1_555
C8 C6 1.38859 1_555 1_555
C8 C5 2.38143 1_555 1_555
C8 C10 2.38270 1_555 1_555
C8 C7 2.44787 1_555 1_555
C8 C12 2.80385 1_555 1_555
C9 C8 1.37158 1_555 1_555
C9 C10 1.37734 1_555 1_555
C9 C6 2.39420 1_555 1_555
C9 C12 2.42718 1_555 1_555
C9 C7 2.81393 1_555 1_555
C10 C9 1.37734 1_555 1_555
C10 C12 1.40129 1_555 1_555
C10 C13 2.32(4) 1_555 1_555
C10 C8 2.38270 1_555 1_555
C10 C7 2.43097 1_555 1_555
C10 O4 2.578(18) 1_555 1_555
C10 C6 2.76493 1_555 1_555
C12 C10 1.40129 1_555 1_555
C12 C7 1.42258 1_555 1_555
C12 C13 1.54(3) 1_555 1_555
C12 O5 2.34(2) 1_555 1_555
C12 O4 2.375(19) 1_555 1_555
C12 C9 2.42718 1_555 1_555
C12 C6 2.43763 1_555 1_555
C12 C2 2.51667 1_555 1_555
C12 C8 2.80385 1_555 1_555
C12 O2 2.96(3) 1_555 1_555
C12 C1 3.09(4) 1_555 1_555
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
O1 Al1 O4 92.7(11) 2_555 1_555 3_564
O1 Al1 O1 171.2(10) 1_555 1_555 2_555
O1 Al1 O4 96.0(12) 1_555 1_555 3_564
O3 Al1 O1 93.7(14) 2_545 1_555 1_555
O3 Al1 O1 85.5(15) 2_545 1_555 2_555
O3 Al1 O4 101.9(13) 2_545 1_555 3_564
O5 Al1 O3 76.6(12) 4_576 1_555 2_545
O5 Al1 O1 84.4(11) 4_576 1_555 1_555
O5 Al1 O1 86.8(11) 4_576 1_555 2_555
O5 Al1 O4 178.5(15) 4_576 1_555 3_564
O2 Al1 O5 89.7(13) 1_555 1_555 4_576
O2 Al1 O3 163.5(12) 1_555 1_555 2_545
O2 Al1 O1 94.0(15) 1_555 1_555 1_555
O2 Al1 O1 84.7(13) 1_555 1_555 2_555
O2 Al1 O4 91.7(12) 1_555 1_555 3_564
C13 Al1 O2 94.2(12) 3_564 1_555 1_555
C13 Al1 O5 158.9(13) 3_564 1_555 4_576
C13 Al1 O3 101.9(13) 3_564 1_555 2_545
C13 Al1 O1 74.6(11) 3_564 1_555 1_555
C13 Al1 O1 114.2(11) 3_564 1_555 2_555
C13 Al1 O4 21.4(11) 3_564 1_555 3_564
C1 Al1 C13 89.9(12) 2_545 1_555 3_564
C1 Al1 O2 167.8(12) 2_545 1_555 1_555
C1 Al1 O5 82.5(12) 2_545 1_555 4_576
C1 Al1 O3 19.2(12) 2_545 1_555 2_545
C1 Al1 O1 76.0(13) 2_545 1_555 1_555
C1 Al1 O1 104.2(15) 2_545 1_555 2_555
C1 Al1 O4 96.2(12) 2_545 1_555 3_564
C13 Al1 C1 89.1(11) 4_576 1_555 2_545
C13 Al1 C13 176.3(14) 4_576 1_555 3_564
C13 Al1 O2 86.1(11) 4_576 1_555 1_555
C13 Al1 O5 17.4(11) 4_576 1_555 4_576
C13 Al1 O3 78.1(11) 4_576 1_555 2_545
C13 Al1 O1 101.7(11) 4_576 1_555 1_555
C13 Al1 O1 69.5(10) 4_576 1_555 2_555
C13 Al1 O4 162.3(13) 4_576 1_555 3_564
C1 Al1 C13 82.0(10) 1_555 1_555 4_576
C1 Al1 C1 170.7(12) 1_555 1_555 2_545
C1 Al1 C13 99.2(11) 1_555 1_555 3_564
C1 Al1 O2 14.3(10) 1_555 1_555 1_555
C1 Al1 O5 89.6(12) 1_555 1_555 4_576
C1 Al1 O3 152.9(13) 1_555 1_555 2_545
C1 Al1 O1 108.3(15) 1_555 1_555 1_555
C1 Al1 O1 70.4(13) 1_555 1_555 2_555
C1 Al1 O4 91.6(11) 1_555 1_555 3_564
O2 Al1 C1 163.2(11) 2_545 1_555 1_555
O2 Al1 C13 106.3(10) 2_545 1_555 4_576
O2 Al1 C1 24.4(10) 2_545 1_555 2_545
O2 Al1 C13 71.7(10) 2_545 1_555 3_564
O2 Al1 O2 149.2(11) 2_545 1_555 1_555
O2 Al1 O5 94.8(10) 2_545 1_555 4_576
O2 Al1 O3 43.4(11) 2_545 1_555 2_545
O2 Al1 O1 56.3(11) 2_545 1_555 1_555
O2 Al1 O1 126.0(14) 2_545 1_555 2_555
O2 Al1 O4 84.3(10) 2_545 1_555 3_564
O5 Al1 O2 52.3(7) 3_564 1_555 2_545
O5 Al1 C1 115.2(10) 3_564 1_555 1_555
O5 Al1 C13 154.1(9) 3_564 1_555 4_576
O5 Al1 C1 74.0(9) 3_564 1_555 2_545
O5 Al1 C13 22.6(8) 3_564 1_555 3_564
O5 Al1 O2 106.3(10) 3_564 1_555 1_555
O5 Al1 O5 137.3(11) 3_564 1_555 4_576
O5 Al1 O3 90.1(11) 3_564 1_555 2_545
O5 Al1 O1 55.7(8) 3_564 1_555 1_555
O5 Al1 O1 133.0(10) 3_564 1_555 2_555
O5 Al1 O4 42.7(9) 3_564 1_555 3_564
Al1 O1 Al1 125.3(13) 1_555 1_555 2_545
O3 O1 Al1 135.1(11) 1_545 1_555 1_555
O3 O1 Al1 47.6(11) 1_545 1_555 2_545
O5 O1 O3 168.7(16) 4_576 1_555 1_545
O5 O1 Al1 48.8(9) 4_576 1_555 1_555
O5 O1 Al1 142.3(18) 4_576 1_555 2_545
O2 O1 O5 94.7(13) 2_545 1_555 4_576
O2 O1 O3 96.2(13) 2_545 1_555 1_545
O2 O1 Al1 86.3(13) 2_545 1_555 1_555
O2 O1 Al1 49.4(11) 2_545 1_555 2_545
O5 O1 O2 64.1(10) 3_564 1_555 2_545
O5 O1 O5 134.0(12) 3_564 1_555 4_576
O5 O1 O3 54.7(9) 3_564 1_555 1_545
O5 O1 Al1 87.7(10) 3_564 1_555 1_555
O5 O1 Al1 47.8(8) 3_564 1_555 2_545
O4 O1 O5 91.0(11) 4_566 1_555 3_564
O4 O1 O2 62.5(10) 4_566 1_555 2_545
O4 O1 O5 115.9(10) 4_566 1_555 4_576
O4 O1 O3 67.1(10) 4_566 1_555 1_545
O4 O1 Al1 145.6(17) 4_566 1_555 1_555
O4 O1 Al1 43.2(8) 4_566 1_555 2_545
O3 O1 O4 102.4(13) 2_545 1_555 4_566
O3 O1 O5 86.7(10) 2_545 1_555 3_564
O3 O1 O2 47.7(10) 2_545 1_555 2_545
O3 O1 O5 52.9(10) 2_545 1_555 4_576
O3 O1 O3 138.3(12) 2_545 1_555 1_545
O3 O1 Al1 43.2(10) 2_545 1_555 1_555
O3 O1 Al1 96.1(15) 2_545 1_555 2_545
O4 O1 O3 63.2(8) 3_564 1_555 2_545
O4 O1 O4 134.9(12) 3_564 1_555 4_566
O4 O1 O5 48.2(8) 3_564 1_555 3_564
O4 O1 O2 80.0(10) 3_564 1_555 2_545
O4 O1 O5 90.0(11) 3_564 1_555 4_576
O4 O1 O3 94.9(9) 3_564 1_555 1_545
O4 O1 Al1 41.3(7) 3_564 1_555 1_555
O4 O1 Al1 93.6(10) 3_564 1_555 2_545
O2 O1 O4 58.6(9) 1_555 1_555 3_564
O2 O1 O3 86.5(12) 1_555 1_555 2_545
O2 O1 O4 166.2(13) 1_555 1_555 4_566
O2 O1 O5 100.1(9) 1_555 1_555 3_564
O2 O1 O2 129.9(12) 1_555 1_555 2_545
O2 O1 O5 61.4(10) 1_555 1_555 4_576
O2 O1 O3 112.9(12) 1_555 1_555 1_545
O2 O1 Al1 44.2(11) 1_555 1_555 1_555
O2 O1 Al1 147.3(11) 1_555 1_555 2_545
C13 O1 O2 75.3(11) 3_564 1_555 1_555
C13 O1 O4 25.0(10) 3_564 1_555 3_564
C13 O1 O3 80.2(11) 3_564 1_555 2_545
C13 O1 O4 116.2(14) 3_564 1_555 4_566
C13 O1 O5 25.3(10) 3_564 1_555 3_564
C13 O1 O2 77.5(11) 3_564 1_555 2_545
C13 O1 O5 114.9(14) 3_564 1_555 4_576
C13 O1 O3 70.6(11) 3_564 1_555 1_545
C13 O1 Al1 66.2(11) 3_564 1_555 1_555
C13 O1 Al1 73.1(11) 3_564 1_555 2_545
C1 O1 C13 84.1(12) 2_545 1_555 3_564
C1 O1 O2 110.8(14) 2_545 1_555 1_555
C1 O1 O4 75.9(10) 2_545 1_555 3_564
C1 O1 O3 24.4(10) 2_545 1_555 2_545
C1 O1 O4 79.0(12) 2_545 1_555 4_566
C1 O1 O5 80.0(11) 2_545 1_555 3_564
C1 O1 O2 24.8(10) 2_545 1_555 2_545
C1 O1 O5 70.4(12) 2_545 1_555 4_576
C1 O1 O3 120.7(14) 2_545 1_555 1_545
C1 O1 Al1 66.9(13) 2_545 1_555 1_555
C1 O1 Al1 74.2(14) 2_545 1_555 2_545
O4 O1 C1 155.7(9) 1_555 1_555 2_545
O4 O1 C13 119.5(13) 1_555 1_555 3_564
O4 O1 O2 73.3(10) 1_555 1_555 1_555
O4 O1 O4 122.8(11) 1_555 1_555 3_564
O4 O1 O3 145.5(12) 1_555 1_555 2_545
O4 O1 O4 93.7(10) 1_555 1_555 4_566
O4 O1 O5 123.7(13) 1_555 1_555 3_564
O4 O1 O2 156.0(12) 1_555 1_555 2_545
O4 O1 O5 92.7(11) 1_555 1_555 4_576
O4 O1 O3 76.1(11) 1_555 1_555 1_545
O4 O1 Al1 115.3(15) 1_555 1_555 1_555
O4 O1 Al1 116.0(15) 1_555 1_555 2_545
Al1 O2 C1 143(3) 1_555 1_555 1_555
O3 O2 Al1 115.0(17) 1_555 1_555 1_555
O3 O2 C1 31.1(19) 1_555 1_555 1_555
C2 O2 O3 64.0(10) 1_555 1_555 1_555
C2 O2 Al1 163.6(11) 1_555 1_555 1_555
C2 O2 C1 33.0(19) 1_555 1_555 1_555
O1 O2 C2 126.3(11) 2_555 1_555 1_555
O1 O2 O3 70.2(13) 2_555 1_555 1_555
O1 O2 Al1 45.9(10) 2_555 1_555 1_555
O1 O2 C1 97(2) 2_555 1_555 1_555
O4 O2 O1 60.4(10) 3_564 1_555 2_555
O4 O2 C2 122.6(8) 3_564 1_555 1_555
O4 O2 O3 119.2(13) 3_564 1_555 1_555
O4 O2 Al1 42.1(7) 3_564 1_555 1_555
O4 O2 C1 126(2) 3_564 1_555 1_555
O5 O2 O4 86.9(11) 4_576 1_555 3_564
O5 O2 O1 58.6(10) 4_576 1_555 2_555
O5 O2 C2 149.5(10) 4_576 1_555 1_555
O5 O2 O3 96.3(12) 4_576 1_555 1_555
O5 O2 Al1 44.7(9) 4_576 1_555 1_555
O5 O2 C1 124.5(19) 4_576 1_555 1_555
O1 O2 O5 54.9(9) 1_555 1_555 4_576
O1 O2 O4 59.7(8) 1_555 1_555 3_564
O1 O2 O1 87.4(10) 1_555 1_555 2_555
O1 O2 C2 144.1(13) 1_555 1_555 1_555
O1 O2 O3 150.6(15) 1_555 1_555 1_555
O1 O2 Al1 41.8(9) 1_555 1_555 1_555
O1 O2 C1 174(2) 1_555 1_555 1_555
C13 O2 O1 75.0(11) 1_555 1_555 1_555
C13 O2 O5 89.8(10) 1_555 1_555 4_576
C13 O2 O4 126.2(13) 1_555 1_555 3_564
C13 O2 O1 148.2(12) 1_555 1_555 2_555
C13 O2 C2 79.0(12) 1_555 1_555 1_555
C13 O2 O3 114.5(15) 1_555 1_555 1_555
C13 O2 Al1 114.2(12) 1_555 1_555 1_555
C13 O2 C1 99(3) 1_555 1_555 1_555
O5 O2 C13 24.9(9) 1_555 1_555 1_555
O5 O2 O1 88.3(9) 1_555 1_555 1_555
O5 O2 O5 80.3(11) 1_555 1_555 4_576
O5 O2 O4 146.9(11) 1_555 1_555 3_564
O5 O2 O1 131.7(10) 1_555 1_555 2_555
O5 O2 C2 77.8(10) 1_555 1_555 1_555
O5 O2 O3 92.5(11) 1_555 1_555 1_555
O5 O2 Al1 118.4(11) 1_555 1_555 1_555
O5 O2 C1 85(2) 1_555 1_555 1_555
C7 O2 O5 65.5(8) 1_555 1_555 1_555
C7 O2 C13 56.7(9) 1_555 1_555 1_555
C7 O2 O1 115.9(11) 1_555 1_555 1_555
C7 O2 O5 145.3(11) 1_555 1_555 4_576
C7 O2 O4 118.7(9) 1_555 1_555 3_564
C7 O2 O1 153.3(10) 1_555 1_555 2_555
C7 O2 C2 28.4(4) 1_555 1_555 1_555
C7 O2 O3 90.9(12) 1_555 1_555 1_555
C7 O2 Al1 152.8(11) 1_555 1_555 1_555
C7 O2 C1 60(2) 1_555 1_555 1_555
C12 O2 C7 27.8(3) 1_555 1_555 1_555
C12 O2 O5 47.4(7) 1_555 1_555 1_555
C12 O2 C13 30.7(7) 1_555 1_555 1_555
C12 O2 O1 91.8(9) 1_555 1_555 1_555
C12 O2 O5 120.3(10) 1_555 1_555 4_576
C12 O2 O4 119.8(9) 1_555 1_555 3_564
C12 O2 O1 178.9(8) 1_555 1_555 2_555
C12 O2 C2 54.6(6) 1_555 1_555 1_555
C12 O2 O3 110.2(14) 1_555 1_555 1_555
C12 O2 Al1 133.4(11) 1_555 1_555 1_555
C12 O2 C1 83(2) 1_555 1_555 1_555
Al1 O2 C12 142.7(10) 2_555 1_555 1_555
Al1 O2 C7 127.8(9) 2_555 1_555 1_555
Al1 O2 O5 105.0(8) 2_555 1_555 1_555
Al1 O2 C13 129.7(10) 2_555 1_555 1_555
Al1 O2 O1 114.9(12) 2_555 1_555 1_555
Al1 O2 O5 65.1(8) 2_555 1_555 4_576
Al1 O2 O4 96.7(11) 2_555 1_555 3_564
Al1 O2 O1 37.4(8) 2_555 1_555 2_555
Al1 O2 C2 100.7(8) 2_555 1_555 1_555
Al1 O2 O3 36.9(10) 2_555 1_555 1_555
Al1 O2 Al1 78.6(10) 2_555 1_555 1_555
Al1 O2 C1 68(2) 2_555 1_555 1_555
Al1 O3 C1 131(3) 2_555 1_555 1_555
O2 O3 Al1 99.7(16) 1_555 1_555 2_555
O2 O3 C1 32(2) 1_555 1_555 1_555
O5 O3 O2 113.4(15) 3_574 1_555 1_555
O5 O3 Al1 52.7(9) 3_574 1_555 2_555
O5 O3 C1 124(2) 3_574 1_555 1_555
C2 O3 O5 125.6(9) 1_555 1_555 3_574
C2 O3 O2 63.2(11) 1_555 1_555 1_555
C2 O3 Al1 161.6(16) 1_555 1_555 2_555
C2 O3 C1 31.3(19) 1_555 1_555 1_555
O1 O3 C2 151.6(14) 1_565 1_555 1_555
O1 O3 O5 64.1(10) 1_565 1_555 3_574
O1 O3 O2 142.3(15) 1_565 1_555 1_555
O1 O3 Al1 46.9(10) 1_565 1_555 2_555
O1 O3 C1 169.5(18) 1_565 1_555 1_555
O1 O3 O1 89.6(10) 2_555 1_555 1_565
O1 O3 C2 118.6(12) 2_555 1_555 1_555
O1 O3 O5 59.7(10) 2_555 1_555 3_574
O1 O3 O2 62.1(13) 2_555 1_555 1_555
O1 O3 Al1 43.1(10) 2_555 1_555 2_555
O1 O3 C1 90(2) 2_555 1_555 1_555
O4 O3 O1 58.6(9) 4_576 1_555 2_555
O4 O3 O1 58.6(9) 4_576 1_555 1_565
O4 O3 C2 137.7(11) 4_576 1_555 1_555
O4 O3 O5 91.1(12) 4_576 1_555 3_574
O4 O3 O2 84.6(11) 4_576 1_555 1_555
O4 O3 Al1 38.4(8) 4_576 1_555 2_555
O4 O3 C1 113(2) 4_576 1_555 1_555
C3 O3 O4 165.0(11) 1_555 1_555 4_576
C3 O3 O1 127.1(9) 1_555 1_555 2_555
C3 O3 O1 130.6(12) 1_555 1_555 1_565
C3 O3 C2 28.3(3) 1_555 1_555 1_555
C3 O3 O5 103.7(8) 1_555 1_555 3_574
C3 O3 O2 87.1(11) 1_555 1_555 1_555
C3 O3 Al1 156.3(10) 1_555 1_555 2_555
C3 O3 C1 56.4(18) 1_555 1_555 1_555
C13 O3 C3 92.2(8) 3_574 1_555 1_555
C13 O3 O4 102.7(12) 3_574 1_555 4_576
C13 O3 O1 79.9(11) 3_574 1_555 2_555
C13 O3 O1 59.6(9) 3_574 1_555 1_565
C13 O3 C2 118.8(9) 3_574 1_555 1_555
C13 O3 O5 20.2(10) 3_574 1_555 3_574
C13 O3 O2 130.3(14) 3_574 1_555 1_555
C13 O3 Al1 66.0(10) 3_574 1_555 2_555
C13 O3 C1 130.6(18) 3_574 1_555 1_555
O2 C1 O3 117(3) 1_555 1_555 1_555
C2 C1 O2 120(3) 1_555 1_555 1_555
C2 C1 O3 123(3) 1_555 1_555 1_555
C3 C1 C2 30.6(7) 1_555 1_555 1_555
C3 C1 O2 141(2) 1_555 1_555 1_555
C3 C1 O3 99(2) 1_555 1_555 1_555
C7 C1 C3 57.4(7) 1_555 1_555 1_555
C7 C1 C2 27.4(9) 1_555 1_555 1_555
C7 C1 O2 94(2) 1_555 1_555 1_555
C7 C1 O3 147(3) 1_555 1_555 1_555
Al1 C1 C7 172.5(14) 2_555 1_555 1_555
Al1 C1 C3 124.2(16) 2_555 1_555 1_555
Al1 C1 C2 152(2) 2_555 1_555 1_555
Al1 C1 O2 88(2) 2_555 1_555 1_555
Al1 C1 O3 29.7(18) 2_555 1_555 1_555
O1 C1 Al1 37.1(8) 2_555 1_555 2_555
O1 C1 C7 148.1(17) 2_555 1_555 1_555
O1 C1 C3 135.4(14) 2_555 1_555 1_555
O1 C1 C2 157(2) 2_555 1_555 1_555
O1 C1 O2 58(2) 2_555 1_555 1_555
O1 C1 O3 65(2) 2_555 1_555 1_555
O5 C1 O1 110.0(11) 1_555 1_555 2_555
O5 C1 Al1 106.4(10) 1_555 1_555 2_555
O5 C1 C7 67.6(11) 1_555 1_555 1_555
O5 C1 C3 114.6(16) 1_555 1_555 1_555
O5 C1 C2 87.4(18) 1_555 1_555 1_555
O5 C1 O2 69.8(19) 1_555 1_555 1_555
O5 C1 O3 110.0(18) 1_555 1_555 1_555
C12 C1 O5 45.0(7) 1_555 1_555 1_555
C12 C1 O1 130.2(14) 1_555 1_555 2_555
C12 C1 Al1 149.2(11) 1_555 1_555 2_555
C12 C1 C7 27.2(4) 1_555 1_555 1_555
C12 C1 C3 84.4(11) 1_555 1_555 1_555
C12 C1 C2 54.0(13) 1_555 1_555 1_555
C12 C1 O2 72(2) 1_555 1_555 1_555
C12 C1 O3 151(2) 1_555 1_555 1_555
Al1 C1 C12 94.7(11) 1_555 1_555 1_555
Al1 C1 O5 85.8(10) 1_555 1_555 1_555
Al1 C1 O1 35.5(8) 1_555 1_555 2_555
Al1 C1 Al1 67.8(8) 1_555 1_555 2_555
Al1 C1 C7 115.2(14) 1_555 1_555 1_555
Al1 C1 C3 147.3(14) 1_555 1_555 1_555
Al1 C1 C2 139(2) 1_555 1_555 1_555
Al1 C1 O2 22.4(18) 1_555 1_555 1_555
Al1 C1 O3 97(2) 1_555 1_555 1_555
O5 C13 O4 127(3) 1_555 1_555 1_555
C12 C13 O5 115(3) 1_555 1_555 1_555
C12 C13 O4 118(3) 1_555 1_555 1_555
C10 C13 C12 36.0(9) 1_555 1_555 1_555
C10 C13 O5 140(3) 1_555 1_555 1_555
C10 C13 O4 88(2) 1_555 1_555 1_555
Al1 C13 C10 105.3(16) 3_565 1_555 1_555
Al1 C13 C12 141(2) 3_565 1_555 1_555
Al1 C13 O5 98.9(17) 3_565 1_555 1_555
Al1 C13 O4 33.2(14) 3_565 1_555 1_555
C7 C13 Al1 161.7(17) 1_555 1_555 3_565
C7 C13 C10 56.4(6) 1_555 1_555 1_555
C7 C13 C12 20.6(8) 1_555 1_555 1_555
C7 C13 O5 97(2) 1_555 1_555 1_555
C7 C13 O4 135(2) 1_555 1_555 1_555
O2 C13 C7 63.8(9) 1_555 1_555 1_555
O2 C13 Al1 129.3(17) 1_555 1_555 3_565
O2 C13 C10 108.9(11) 1_555 1_555 1_555
O2 C13 C12 78.8(14) 1_555 1_555 1_555
O2 C13 O5 78(2) 1_555 1_555 1_555
O2 C13 O4 113(3) 1_555 1_555 1_555
O1 C13 O2 132.6(15) 3_565 1_555 1_555
O1 C13 C7 145.7(17) 3_565 1_555 1_555
O1 C13 Al1 39.2(8) 3_565 1_555 3_565
O1 C13 C10 118.5(17) 3_565 1_555 1_555
O1 C13 C12 143(2) 3_565 1_555 1_555
O1 C13 O5 65.4(17) 3_565 1_555 1_555
O1 C13 O4 72.3(18) 3_565 1_555 1_555
Al1 C13 O1 37.4(8) 4_576 1_555 3_565
Al1 C13 O2 101.0(14) 4_576 1_555 1_555
Al1 C13 C7 121.6(15) 4_576 1_555 1_555
Al1 C13 Al1 71.8(6) 4_576 1_555 3_565
Al1 C13 C10 141.2(18) 4_576 1_555 1_555
Al1 C13 C12 136(2) 4_576 1_555 1_555
Al1 C13 O5 28.2(13) 4_576 1_555 1_555
Al1 C13 O4 103.1(17) 4_576 1_555 1_555
O3 C13 Al1 35.9(8) 3_575 1_555 4_576
O3 C13 O1 49.8(9) 3_575 1_555 3_565
O3 C13 O2 115.4(15) 3_575 1_555 1_555
O3 C13 C7 97.0(13) 3_575 1_555 1_555
O3 C13 Al1 88.3(10) 3_575 1_555 3_565
O3 C13 C10 106.8(16) 3_575 1_555 1_555
O3 C13 C12 103.8(19) 3_575 1_555 1_555
O3 C13 O5 42(2) 3_575 1_555 1_555
O3 C13 O4 121(2) 3_575 1_555 1_555
Al1 O4 C13 125(2) 3_565 1_555 1_555
O5 O4 Al1 103.0(12) 1_555 1_555 3_565
O5 O4 C13 26.4(15) 1_555 1_555 1_555
C12 O4 O5 61.4(8) 1_555 1_555 1_555
C12 O4 Al1 148.2(16) 1_555 1_555 3_565
C12 O4 C13 35.1(16) 1_555 1_555 1_555
C10 O4 C12 32.5(2) 1_555 1_555 1_555
C10 O4 O5 88.7(10) 1_555 1_555 1_555
C10 O4 Al1 130.7(15) 1_555 1_555 3_565
C10 O4 C13 63.9(18) 1_555 1_555 1_555
O1 O4 C10 122.5(11) 4_566 1_555 1_555
O1 O4 C12 153.6(11) 4_566 1_555 1_555
O1 O4 O5 144.0(10) 4_566 1_555 1_555
O1 O4 Al1 44.1(8) 4_566 1_555 3_565
O1 O4 C13 169(2) 4_566 1_555 1_555
O2 O4 O1 57.1(10) 3_565 1_555 4_566
O2 O4 C10 85.3(9) 3_565 1_555 1_555
O2 O4 C12 112.2(11) 3_565 1_555 1_555
O2 O4 O5 115.0(14) 3_565 1_555 1_555
O2 O4 Al1 46.1(10) 3_565 1_555 3_565
O2 O4 C13 118(3) 3_565 1_555 1_555
O1 O4 O2 61.8(9) 3_565 1_555 3_565
O1 O4 O1 86.8(7) 3_565 1_555 4_566
O1 O4 C10 113.7(11) 3_565 1_555 1_555
O1 O4 C12 110.0(11) 3_565 1_555 1_555
O1 O4 O5 62.4(10) 3_565 1_555 1_555
O1 O4 Al1 42.7(9) 3_565 1_555 3_565
O1 O4 C13 83(2) 3_565 1_555 1_555
O3 O4 O1 58.2(9) 4_576 1_555 3_565
O3 O4 O2 85.5(9) 4_576 1_555 3_565
O3 O4 O1 54.3(9) 4_576 1_555 4_566
O3 O4 C10 170.1(13) 4_576 1_555 1_555
O3 O4 C12 152.0(12) 4_576 1_555 1_555
O3 O4 O5 91.8(10) 4_576 1_555 1_555
O3 O4 Al1 39.7(9) 4_576 1_555 3_565
O3 O4 C13 118(2) 4_576 1_555 1_555
O1 O4 O3 74.2(8) 1_555 1_555 4_576
O1 O4 O1 125.2(11) 1_555 1_555 3_565
O1 O4 O2 143.2(12) 1_555 1_555 3_565
O1 O4 O1 86.3(10) 1_555 1_555 4_566
O1 O4 C10 115.6(9) 1_555 1_555 1_555
O1 O4 C12 99.2(9) 1_555 1_555 1_555
O1 O4 O5 96.3(13) 1_555 1_555 1_555
O1 O4 Al1 110.6(12) 1_555 1_555 3_565
O1 O4 C13 98(3) 1_555 1_555 1_555
Al1 O5 C13 134(2) 4_576 1_555 1_555
O4 O5 Al1 111.6(12) 1_555 1_555 4_576
O4 O5 C13 26.2(16) 1_555 1_555 1_555
C12 O5 O4 63.0(7) 1_555 1_555 1_555
C12 O5 Al1 155.0(17) 1_555 1_555 4_576
C12 O5 C13 36.7(17) 1_555 1_555 1_555
O3 O5 C12 108.2(13) 3_575 1_555 1_555
O3 O5 O4 117.6(16) 3_575 1_555 1_555
O3 O5 Al1 50.7(11) 3_575 1_555 4_576
O3 O5 C13 118(3) 3_575 1_555 1_555
O1 O5 O3 67.5(11) 4_576 1_555 3_575
O1 O5 C12 145.5(12) 4_576 1_555 1_555
O1 O5 O4 150.8(13) 4_576 1_555 1_555
O1 O5 Al1 46.8(8) 4_576 1_555 4_576
O1 O5 C13 174(3) 4_576 1_555 1_555
O1 O5 O1 92.2(8) 3_565 1_555 4_576
O1 O5 O3 61.1(11) 3_565 1_555 3_575
O1 O5 C12 116.3(12) 3_565 1_555 1_555
O1 O5 O4 69.4(10) 3_565 1_555 1_555
O1 O5 Al1 45.3(9) 3_565 1_555 4_576
O1 O5 C13 89(2) 3_565 1_555 1_555
O2 O5 O1 57.4(10) 4_576 1_555 3_565
O2 O5 O1 63.8(9) 4_576 1_555 4_576
O2 O5 O3 95.8(10) 4_576 1_555 3_575
O2 O5 C12 147.7(12) 4_576 1_555 1_555
O2 O5 O4 87.1(10) 4_576 1_555 1_555
O2 O5 Al1 45.6(9) 4_576 1_555 4_576
O2 O5 C13 113(2) 4_576 1_555 1_555
O2 O5 O2 99.7(11) 1_555 1_555 4_576
O2 O5 O1 146.6(14) 1_555 1_555 3_565
O2 O5 O1 98.6(11) 1_555 1_555 4_576
O2 O5 O3 151.6(12) 1_555 1_555 3_575
O2 O5 C12 68.7(8) 1_555 1_555 1_555
O2 O5 O4 87.0(12) 1_555 1_555 1_555
O2 O5 Al1 136.2(15) 1_555 1_555 4_576
O2 O5 C13 77(2) 1_555 1_555 1_555
C1 O5 O2 24.9(9) 1_555 1_555 1_555
C1 O5 O2 113.5(13) 1_555 1_555 4_576
C1 O5 O1 170.0(15) 1_555 1_555 3_565
C1 O5 O1 86.4(11) 1_555 1_555 4_576
C1 O5 O3 126.8(13) 1_555 1_555 3_575
C1 O5 C12 68.8(8) 1_555 1_555 1_555
C1 O5 O4 107.8(13) 1_555 1_555 1_555
C1 O5 Al1 132.5(14) 1_555 1_555 4_576
C1 O5 C13 91(2) 1_555 1_555 1_555
C7 O5 C1 49.4(7) 1_555 1_555 1_555
C7 O5 O2 58.9(7) 1_555 1_555 1_555
C7 O5 O2 158.0(13) 1_555 1_555 4_576
C7 O5 O1 138.0(12) 1_555 1_555 3_565
C7 O5 O1 121.0(10) 1_555 1_555 4_576
C7 O5 O3 105.8(10) 1_555 1_555 3_575
C7 O5 C12 24.9(2) 1_555 1_555 1_555
C7 O5 O4 86.5(8) 1_555 1_555 1_555
C7 O5 Al1 154.7(14) 1_555 1_555 4_576
C7 O5 C13 60.5(17) 1_555 1_555 1_555
Al1 O5 C7 118.3(8) 3_565 1_555 1_555
Al1 O5 C1 138.0(12) 3_565 1_555 1_555
Al1 O5 O2 113.7(10) 3_565 1_555 1_555
Al1 O5 O2 62.7(7) 3_565 1_555 4_576
Al1 O5 O1 36.5(7) 3_565 1_555 3_565
Al1 O5 O1 120.6(8) 3_565 1_555 4_576
Al1 O5 O3 94.5(11) 3_565 1_555 3_575
Al1 O5 C12 93.5(8) 3_565 1_555 1_555
Al1 O5 O4 34.4(6) 3_565 1_555 1_555
Al1 O5 Al1 77.3(7) 3_565 1_555 4_576
Al1 O5 C13 58.5(17) 3_565 1_555 1_555
C7 C2 C3 118.790 1_555 1_555 1_555
C1 C2 C7 123.2(15) 1_555 1_555 1_555
C1 C2 C3 116.1(14) 1_555 1_555 1_555
O2 C2 C1 27.4(17) 1_555 1_555 1_555
O2 C2 C7 97.6(6) 1_555 1_555 1_555
O2 C2 C3 135.6(6) 1_555 1_555 1_555
C4 C2 O2 150.9(5) 1_555 1_555 1_555
C4 C2 C1 142.8(14) 1_555 1_555 1_555
C4 C2 C7 89.971 1_555 1_555 1_555
C4 C2 C3 28.861 1_555 1_555 1_555
O3 C2 C4 125.0(5) 1_555 1_555 1_555
O3 C2 O2 52.8(9) 1_555 1_555 1_555
O3 C2 C1 25.5(17) 1_555 1_555 1_555
O3 C2 C7 145.0(5) 1_555 1_555 1_555
O3 C2 C3 96.2(5) 1_555 1_555 1_555
C6 C2 O3 175.9(6) 1_555 1_555 1_555
C6 C2 C4 58.943 1_555 1_555 1_555
C6 C2 O2 123.3(6) 1_555 1_555 1_555
C6 C2 C1 150.7(16) 1_555 1_555 1_555
C6 C2 C7 31.082 1_555 1_555 1_555
C6 C2 C3 87.800 1_555 1_555 1_555
C12 C2 C6 58.903 1_555 1_555 1_555
C12 C2 O3 117.2(5) 1_555 1_555 1_555
C12 C2 C4 117.747 1_555 1_555 1_555
C12 C2 O2 73.8(6) 1_555 1_555 1_555
C12 C2 C1 96.9(15) 1_555 1_555 1_555
C12 C2 C7 27.821 1_555 1_555 1_555
C12 C2 C3 146.463 1_555 1_555 1_555
C5 C2 C12 88.529 1_555 1_555 1_555
C5 C2 C6 29.661 1_555 1_555 1_555
C5 C2 O3 154.3(5) 1_555 1_555 1_555
C5 C2 C4 29.285 1_555 1_555 1_555
C5 C2 O2 144.7(5) 1_555 1_555 1_555
C5 C2 C1 163.1(13) 1_555 1_555 1_555
C5 C2 C7 60.718 1_555 1_555 1_555
C5 C2 C3 58.146 1_555 1_555 1_555
C2 C3 C4 121.739 1_555 1_555 1_555
C5 C3 C2 91.893 1_555 1_555 1_555
C5 C3 C4 29.847 1_555 1_555 1_555
C7 C3 C5 61.082 1_555 1_555 1_555
C7 C3 C2 30.862 1_555 1_555 1_555
C7 C3 C4 90.921 1_555 1_555 1_555
C1 C3 C7 63.6(10) 1_555 1_555 1_555
C1 C3 C5 123.3(10) 1_555 1_555 1_555
C1 C3 C2 33.3(10) 1_555 1_555 1_555
C1 C3 C4 152.0(10) 1_555 1_555 1_555
C6 C3 C1 93.8(10) 1_555 1_555 1_555
C6 C3 C7 30.963 1_555 1_555 1_555
C6 C3 C5 30.122 1_555 1_555 1_555
C6 C3 C2 61.777 1_555 1_555 1_555
C6 C3 C4 59.968 1_555 1_555 1_555
O3 C3 C6 117.3(5) 1_555 1_555 1_555
O3 C3 C1 24.9(11) 1_555 1_555 1_555
O3 C3 C7 86.4(5) 1_555 1_555 1_555
O3 C3 C5 147.4(5) 1_555 1_555 1_555
O3 C3 C2 55.5(5) 1_555 1_555 1_555
O3 C3 C4 176.8(6) 1_555 1_555 1_555
C3 C4 C5 120.163 1_555 1_555 1_555
C6 C4 C3 90.146 1_555 1_555 1_555
C6 C4 C5 30.019 1_555 1_555 1_555
C2 C4 C6 60.751 1_555 1_555 1_555
C2 C4 C3 29.399 1_555 1_555 1_555
C2 C4 C5 90.764 1_555 1_555 1_555
C7 C4 C2 30.380 1_555 1_555 1_555
C7 C4 C6 30.400 1_555 1_555 1_555
C7 C4 C3 59.757 1_555 1_555 1_555
C7 C4 C5 60.418 1_555 1_555 1_555
C6 C5 C4 120.340 1_555 1_555 1_555
C8 C5 C6 30.955 1_555 1_555 1_555
C8 C5 C4 151.289 1_555 1_555 1_555
C3 C5 C8 121.299 1_555 1_555 1_555
C3 C5 C6 90.353 1_555 1_555 1_555
C3 C5 C4 29.990 1_555 1_555 1_555
C7 C5 C3 60.414 1_555 1_555 1_555
C7 C5 C8 60.901 1_555 1_555 1_555
C7 C5 C6 29.946 1_555 1_555 1_555
C7 C5 C4 90.396 1_555 1_555 1_555
C2 C5 C7 30.478 1_555 1_555 1_555
C2 C5 C3 29.961 1_555 1_555 1_555
C2 C5 C8 91.339 1_555 1_555 1_555
C2 C5 C6 60.398 1_555 1_555 1_555
C2 C5 C4 59.951 1_555 1_555 1_555
C8 C6 C5 118.099 1_555 1_555 1_555
C7 C6 C8 120.959 1_555 1_555 1_555
C7 C6 C5 120.942 1_555 1_555 1_555
C9 C6 C7 91.320 1_555 1_555 1_555
C9 C6 C8 29.639 1_555 1_555 1_555
C9 C6 C5 147.738 1_555 1_555 1_555
C4 C6 C9 177.356 1_555 1_555 1_555
C4 C6 C7 91.304 1_555 1_555 1_555
C4 C6 C8 147.734 1_555 1_555 1_555
C4 C6 C5 29.641 1_555 1_555 1_555
C12 C6 C4 122.333 1_555 1_555 1_555
C12 C6 C9 60.301 1_555 1_555 1_555
C12 C6 C7 31.084 1_555 1_555 1_555
C12 C6 C8 89.927 1_555 1_555 1_555
C12 C6 C5 151.920 1_555 1_555 1_555
C2 C6 C12 62.136 1_555 1_555 1_555
C2 C6 C4 60.306 1_555 1_555 1_555
C2 C6 C9 122.305 1_555 1_555 1_555
C2 C6 C7 31.052 1_555 1_555 1_555
C2 C6 C8 151.900 1_555 1_555 1_555
C2 C6 C5 89.941 1_555 1_555 1_555
C10 C6 C2 92.475 1_555 1_555 1_555
C10 C6 C12 30.427 1_555 1_555 1_555
C10 C6 C4 152.753 1_555 1_555 1_555
C10 C6 C9 29.877 1_555 1_555 1_555
C10 C6 C7 61.453 1_555 1_555 1_555
C10 C6 C8 59.513 1_555 1_555 1_555
C10 C6 C5 177.490 1_555 1_555 1_555
C3 C6 C10 122.880 1_555 1_555 1_555
C3 C6 C2 30.422 1_555 1_555 1_555
C3 C6 C12 92.489 1_555 1_555 1_555
C3 C6 C4 29.886 1_555 1_555 1_555
C3 C6 C9 152.727 1_555 1_555 1_555
C3 C6 C7 61.428 1_555 1_555 1_555
C3 C6 C8 177.377 1_555 1_555 1_555
C3 C6 C5 59.525 1_555 1_555 1_555
C2 C7 C12 124.346 1_555 1_555 1_555
C6 C7 C2 117.866 1_555 1_555 1_555
C6 C7 C12 117.789 1_555 1_555 1_555
C10 C7 C6 87.570 1_555 1_555 1_555
C10 C7 C2 154.428 1_555 1_555 1_555
C10 C7 C12 30.332 1_555 1_555 1_555
C3 C7 C10 175.168 1_555 1_555 1_555
C3 C7 C6 87.609 1_555 1_555 1_555
C3 C7 C2 30.348 1_555 1_555 1_555
C3 C7 C12 154.500 1_555 1_555 1_555
C5 C7 C3 58.504 1_555 1_555 1_555
C5 C7 C10 116.678 1_555 1_555 1_555
C5 C7 C6 29.112 1_555 1_555 1_555
C5 C7 C2 88.804 1_555 1_555 1_555
C5 C7 C12 146.812 1_555 1_555 1_555
C8 C7 C5 58.219 1_555 1_555 1_555
C8 C7 C3 116.709 1_555 1_555 1_555
C8 C7 C10 58.467 1_555 1_555 1_555
C8 C7 C6 29.108 1_555 1_555 1_555
C8 C7 C2 146.879 1_555 1_555 1_555
C8 C7 C12 88.731 1_555 1_555 1_555
C1 C7 C8 166.9(8) 1_555 1_555 1_555
C1 C7 C5 116.4(7) 1_555 1_555 1_555
C1 C7 C3 59.0(7) 1_555 1_555 1_555
C1 C7 C10 125.6(8) 1_555 1_555 1_555
C1 C7 C6 144.3(7) 1_555 1_555 1_555
C1 C7 C2 29.3(8) 1_555 1_555 1_555
C1 C7 C12 96.6(7) 1_555 1_555 1_555
C13 C7 C1 76.1(11) 1_555 1_555 1_555
C13 C7 C8 110.6(9) 1_555 1_555 1_555
C13 C7 C5 166.7(9) 1_555 1_555 1_555
C13 C7 C3 132.2(9) 1_555 1_555 1_555
C13 C7 C10 52.6(9) 1_555 1_555 1_555
C13 C7 C6 139.3(9) 1_555 1_555 1_555
C13 C7 C2 102.5(9) 1_555 1_555 1_555
C13 C7 C12 22.4(9) 1_555 1_555 1_555
C9 C7 C13 81.7(9) 1_555 1_555 1_555
C9 C7 C1 152.9(8) 1_555 1_555 1_555
C9 C7 C8 29.171 1_555 1_555 1_555
C9 C7 C5 87.390 1_555 1_555 1_555
C9 C7 C3 145.870 1_555 1_555 1_555
C9 C7 C10 29.301 1_555 1_555 1_555
C9 C7 C6 58.278 1_555 1_555 1_555
C9 C7 C2 175.056 1_555 1_555 1_555
C9 C7 C12 59.605 1_555 1_555 1_555
C4 C7 C9 116.574 1_555 1_555 1_555
C4 C7 C13 160.5(9) 1_555 1_555 1_555
C4 C7 C1 87.8(7) 1_555 1_555 1_555
C4 C7 C8 87.403 1_555 1_555 1_555
C4 C7 C5 29.186 1_555 1_555 1_555
C4 C7 C3 29.322 1_555 1_555 1_555
C4 C7 C10 145.863 1_555 1_555 1_555
C4 C7 C6 58.296 1_555 1_555 1_555
C4 C7 C2 59.649 1_555 1_555 1_555
C4 C7 C12 175.202 1_555 1_555 1_555
O2 C7 C4 108.6(4) 1_555 1_555 1_555
O2 C7 C9 127.6(4) 1_555 1_555 1_555
O2 C7 C13 59.6(10) 1_555 1_555 1_555
O2 C7 C1 25.5(10) 1_555 1_555 1_555
O2 C7 C8 148.9(4) 1_555 1_555 1_555
O2 C7 C5 133.7(4) 1_555 1_555 1_555
O2 C7 C3 81.9(4) 1_555 1_555 1_555
O2 C7 C10 102.3(4) 1_555 1_555 1_555
O2 C7 C6 152.3(4) 1_555 1_555 1_555
O2 C7 C2 54.0(4) 1_555 1_555 1_555
O2 C7 C12 76.2(4) 1_555 1_555 1_555
O5 C7 O2 55.6(7) 1_555 1_555 1_555
O5 C7 C4 138.1(4) 1_555 1_555 1_555
O5 C7 C9 100.2(5) 1_555 1_555 1_555
O5 C7 C13 22.8(9) 1_555 1_555 1_555
O5 C7 C1 63.0(8) 1_555 1_555 1_555
O5 C7 C8 127.1(5) 1_555 1_555 1_555
O5 C7 C5 157.8(5) 1_555 1_555 1_555
O5 C7 C3 112.0(5) 1_555 1_555 1_555
O5 C7 C10 72.6(5) 1_555 1_555 1_555
O5 C7 C6 151.0(5) 1_555 1_555 1_555
O5 C7 C2 84.5(5) 1_555 1_555 1_555
O5 C7 C12 43.9(4) 1_555 1_555 1_555
C6 C8 C9 120.317 1_555 1_555 1_555
C5 C8 C6 30.946 1_555 1_555 1_555
C5 C8 C9 151.262 1_555 1_555 1_555
C10 C8 C5 121.283 1_555 1_555 1_555
C10 C8 C6 90.341 1_555 1_555 1_555
C10 C8 C9 29.983 1_555 1_555 1_555
C7 C8 C10 60.412 1_555 1_555 1_555
C7 C8 C5 60.880 1_555 1_555 1_555
C7 C8 C6 29.933 1_555 1_555 1_555
C7 C8 C9 90.383 1_555 1_555 1_555
C12 C8 C7 30.480 1_555 1_555 1_555
C12 C8 C10 29.967 1_555 1_555 1_555
C12 C8 C5 91.321 1_555 1_555 1_555
C12 C8 C6 60.387 1_555 1_555 1_555
C12 C8 C9 59.949 1_555 1_555 1_555
C10 C9 C8 120.173 1_555 1_555 1_555
C6 C9 C10 90.136 1_555 1_555 1_555
C6 C9 C8 30.044 1_555 1_555 1_555
C12 C9 C6 60.736 1_555 1_555 1_555
C12 C9 C10 29.407 1_555 1_555 1_555
C12 C9 C8 90.767 1_555 1_555 1_555
C7 C9 C12 30.368 1_555 1_555 1_555
C7 C9 C6 30.402 1_555 1_555 1_555
C7 C9 C10 59.744 1_555 1_555 1_555
C7 C9 C8 60.446 1_555 1_555 1_555
C12 C10 C9 121.737 1_555 1_555 1_555
C13 C10 C12 40.3(9) 1_555 1_555 1_555
C13 C10 C9 160.5(9) 1_555 1_555 1_555
C8 C10 C13 131.5(9) 1_555 1_555 1_555
C8 C10 C12 91.894 1_555 1_555 1_555
C8 C10 C9 29.845 1_555 1_555 1_555
C7 C10 C8 61.121 1_555 1_555 1_555
C7 C10 C13 71.0(9) 1_555 1_555 1_555
C7 C10 C12 30.843 1_555 1_555 1_555
C7 C10 C9 90.955 1_555 1_555 1_555
O4 C10 C7 96.2(6) 1_555 1_555 1_555
O4 C10 C8 156.8(6) 1_555 1_555 1_555
O4 C10 C13 28.3(11) 1_555 1_555 1_555
O4 C10 C12 65.7(6) 1_555 1_555 1_555
O4 C10 C9 170.8(5) 1_555 1_555 1_555
C6 C10 O4 127.0(6) 1_555 1_555 1_555
C6 C10 C7 30.977 1_555 1_555 1_555
C6 C10 C8 30.146 1_555 1_555 1_555
C6 C10 C13 101.6(9) 1_555 1_555 1_555
C6 C10 C12 61.761 1_555 1_555 1_555
C6 C10 C9 59.987 1_555 1_555 1_555
C7 C12 C10 118.825 1_555 1_555 1_555
C13 C12 C7 137.0(16) 1_555 1_555 1_555
C13 C12 C10 103.8(16) 1_555 1_555 1_555
O5 C12 C13 28.5(17) 1_555 1_555 1_555
O5 C12 C7 111.2(6) 1_555 1_555 1_555
O5 C12 C10 125.2(6) 1_555 1_555 1_555
O4 C12 O5 55.6(8) 1_555 1_555 1_555
O4 C12 C13 27.1(17) 1_555 1_555 1_555
O4 C12 C7 157.4(6) 1_555 1_555 1_555
O4 C12 C10 81.7(6) 1_555 1_555 1_555
C9 C12 O4 110.4(6) 1_555 1_555 1_555
C9 C12 O5 147.6(7) 1_555 1_555 1_555
C9 C12 C13 132.1(15) 1_555 1_555 1_555
C9 C12 C7 90.027 1_555 1_555 1_555
C9 C12 C10 28.856 1_555 1_555 1_555
C6 C12 C9 58.963 1_555 1_555 1_555
C6 C12 O4 167.3(5) 1_555 1_555 1_555
C6 C12 O5 137.1(6) 1_555 1_555 1_555
C6 C12 C13 165.6(16) 1_555 1_555 1_555
C6 C12 C7 31.128 1_555 1_555 1_555
C6 C12 C10 87.812 1_555 1_555 1_555
C2 C12 C6 58.961 1_555 1_555 1_555
C2 C12 C9 117.804 1_555 1_555 1_555
C2 C12 O4 130.5(6) 1_555 1_555 1_555
C2 C12 O5 86.4(6) 1_555 1_555 1_555
C2 C12 C13 109.8(16) 1_555 1_555 1_555
C2 C12 C7 27.833 1_555 1_555 1_555
C2 C12 C10 146.467 1_555 1_555 1_555
C8 C12 C2 88.610 1_555 1_555 1_555
C8 C12 C6 29.686 1_555 1_555 1_555
C8 C12 C9 29.284 1_555 1_555 1_555
C8 C12 O4 139.4(6) 1_555 1_555 1_555
C8 C12 O5 154.5(7) 1_555 1_555 1_555
C8 C12 C13 159.9(15) 1_555 1_555 1_555
C8 C12 C7 60.788 1_555 1_555 1_555
C8 C12 C10 58.139 1_555 1_555 1_555
O2 C12 C8 129.3(4) 1_555 1_555 1_555
O2 C12 C2 51.6(4) 1_555 1_555 1_555
O2 C12 C6 104.2(4) 1_555 1_555 1_555
O2 C12 C9 147.9(4) 1_555 1_555 1_555
O2 C12 O4 81.4(8) 1_555 1_555 1_555
O2 C12 O5 63.8(8) 1_555 1_555 1_555
O2 C12 C13 70.5(16) 1_555 1_555 1_555
O2 C12 C7 76.1(4) 1_555 1_555 1_555
O2 C12 C10 147.6(4) 1_555 1_555 1_555
C1 C12 O2 24.3(8) 1_555 1_555 1_555
C1 C12 C8 116.0(5) 1_555 1_555 1_555
C1 C12 C2 29.1(6) 1_555 1_555 1_555
C1 C12 C6 87.0(5) 1_555 1_555 1_555
C1 C12 C9 143.9(5) 1_555 1_555 1_555
C1 C12 O4 101.5(8) 1_555 1_555 1_555
C1 C12 O5 66.2(8) 1_555 1_555 1_555
C1 C12 C13 83.7(16) 1_555 1_555 1_555
C1 C12 C7 56.2(5) 1_555 1_555 1_555
C1 C12 C10 165.8(6) 1_555 1_555 1_555

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 2.50500 5740.88273 6368.00000 0.00016
2 2.52000 5744.03677 6100.00000 0.00016
3 2.53500 5747.09508 6292.00000 0.00016
4 2.55000 5750.05847 6207.00000 0.00016
5 2.56500 5752.92772 6104.00000 0.00016
6 2.58000 5755.70363 6383.00000 0.00016
7 2.59500 5758.38697 6144.00000 0.00016
8 2.61000 5760.97853 6213.00000 0.00016
9 2.62500 5763.47908 5995.00000 0.00017
10 2.64000 5765.88941 5958.00000 0.00017
11 2.65500 5768.21027 5968.00000 0.00017
12 2.67000 5770.44244 6079.00000 0.00016
13 2.68500 5772.58668 5994.00000 0.00017
14 2.70000 5774.64376 6095.00000 0.00016
15 2.71500 5776.61443 6357.00000 0.00016
16 2.73000 5778.49945 6025.00000 0.00017
17 2.74500 5780.29956 6169.00000 0.00016
18 2.76000 5782.01552 5849.00000 0.00017
19 2.77500 5783.64808 5681.00000 0.00018
20 2.79000 5785.19798 5866.00000 0.00017
21 2.80500 5786.66595 5857.00000 0.00017
22 2.82000 5788.05274 5827.00000 0.00017
23 2.83500 5789.35907 5860.00000 0.00017
24 2.85000 5790.58569 5823.00000 0.00017
25 2.86500 5791.73332 5982.00000 0.00017
26 2.88000 5792.80268 5865.00000 0.00017
27 2.89500 5793.79451 5819.00000 0.00017
28 2.91000 5794.70951 5804.00000 0.00017
29 2.92500 5795.54842 5815.00000 0.00017
30 2.94000 5796.31194 5739.00000 0.00017
31 2.95500 5797.00079 5808.00000 0.00017
32 2.97000 5797.61569 5846.00000 0.00017
33 2.98500 5798.15733 5669.00000 0.00018
34 3.00000 5798.62643 5794.00000 0.00017
35 3.01500 5799.02370 5703.00000 0.00018
36 3.03000 5799.34982 5899.00000 0.00017
37 3.04500 5799.60552 5775.00000 0.00017
38 3.06000 5799.79147 5674.00000 0.00018
39 3.07500 5799.90839 5772.00000 0.00017
40 3.09000 5799.95696 5859.00000 0.00017
41 3.10500 5799.93788 5667.00000 0.00018
42 3.12000 5799.85184 5466.00000 0.00018
43 3.13500 5799.69953 5702.00000 0.00018
44 3.15000 5799.48163 5603.00000 0.00018
45 3.16500 5799.19884 5663.00000 0.00018
46 3.18000 5798.85183 5629.00000 0.00018
47 3.19500 5798.44130 5743.00000 0.00017
48 3.21000 5797.96792 5801.00000 0.00017
49 3.22500 5797.43238 5627.00000 0.00018
50 3.24000 5796.83536 5835.00000 0.00017
51 3.25500 5796.17754 5501.00000 0.00018
52 3.27000 5795.45959 5471.00000 0.00018
53 3.28500 5794.68220 5430.00000 0.00018
54 3.30000 5793.84604 5518.00000 0.00018
55 3.31500 5792.95179 5650.00000 0.00018
56 3.33000 5792.00013 5688.00000 0.00018
57 3.34500 5790.99174 5627.00000 0.00018
58 3.36000 5789.92728 5580.00000 0.00018
59 3.37500 5788.80745 5581.00000 0.00018
60 3.39000 5787.63292 5547.00000 0.00018
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2009 32.62500 1438.71527 1295.00000 0.00077
2010 32.64000 1457.38393 1302.00000 0.00077
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2012 32.67000 1501.60064 1463.00000 0.00068
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2015 32.71500 1572.32877 1381.00000 0.00072
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2021 32.80500 1594.95056 1436.00000 0.00070
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2036 33.03000 1297.80869 1281.00000 0.00078
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4370 68.04000 703.09756 712.00000 0.00140
4371 68.05500 700.40093 759.00000 0.00132
4372 68.07000 697.56698 712.00000 0.00140
4373 68.08500 694.62716 732.00000 0.00137
4374 68.10000 691.60841 724.00000 0.00138
4375 68.11500 688.54126 685.00000 0.00146
4376 68.13000 685.45619 766.00000 0.00131
4377 68.14500 682.38317 690.00000 0.00145
4378 68.16000 679.35127 745.00000 0.00134
4379 68.17500 676.38839 732.00000 0.00137
4380 68.19000 673.52094 728.00000 0.00137
4381 68.20500 670.77364 683.00000 0.00146
4382 68.22000 668.16923 712.00000 0.00140
4383 68.23500 665.72831 691.00000 0.00145
4384 68.25000 663.46910 644.00000 0.00155
4385 68.26500 661.40728 653.00000 0.00153
4386 68.28000 659.55591 655.00000 0.00153
4387 68.29500 657.92535 685.00000 0.00146
4388 68.31000 656.52334 729.00000 0.00137
4389 68.32500 655.35492 620.00000 0.00161
4390 68.34000 654.42244 632.00000 0.00158
4391 68.35500 653.72581 662.00000 0.00151
4392 68.37000 653.26254 606.00000 0.00165
4393 68.38500 653.02786 644.00000 0.00155
4394 68.40000 653.01485 676.00000 0.00148
4395 68.41500 653.21457 644.00000 0.00155
4396 68.43000 653.61615 670.00000 0.00149
4397 68.44500 654.20689 639.00000 0.00156
4398 68.46000 654.97238 675.00000 0.00148
4399 68.47500 655.89656 679.00000 0.00147
4400 68.49000 656.96186 680.00000 0.00147
4401 68.50500 658.14934 704.00000 0.00142
4402 68.52000 659.43892 684.00000 0.00146
4403 68.53500 660.80964 682.00000 0.00147
4404 68.55000 662.24010 737.00000 0.00136
4405 68.56500 663.70889 675.00000 0.00148
4406 68.58000 665.19518 701.00000 0.00143
4407 68.59500 666.67920 671.00000 0.00149
4408 68.61000 668.14282 652.00000 0.00153
4409 68.62500 669.56982 685.00000 0.00146
4410 68.64000 670.94614 695.00000 0.00144
4411 68.65500 672.25979 683.00000 0.00146
4412 68.67000 673.50053 682.00000 0.00147
4413 68.68500 674.65946 651.00000 0.00154
4414 68.70000 675.72833 655.00000 0.00153
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4416 68.73000 677.56289 683.00000 0.00146
4417 68.74500 678.31078 666.00000 0.00150
4418 68.76000 678.93215 663.00000 0.00151
4419 68.77500 679.41636 678.00000 0.00147
4420 68.79000 679.75604 687.00000 0.00146
4421 68.80500 679.93833 724.00000 0.00138
4422 68.82000 679.95374 614.00000 0.00163
4423 68.83500 679.79450 690.00000 0.00145
4424 68.85000 679.45493 687.00000 0.00146
4425 68.86500 678.93099 726.00000 0.00138
4426 68.88000 678.22100 661.00000 0.00151
4427 68.89500 677.32525 683.00000 0.00146
4428 68.91000 676.24562 712.00000 0.00140
4429 68.92500 674.98502 677.00000 0.00148
4430 68.94000 673.54515 703.00000 0.00142
4431 68.95500 671.94080 718.00000 0.00139
4432 68.97000 670.17292 620.00000 0.00161
4433 68.98500 668.24908 695.00000 0.00144
4434 69.00000 666.17833 667.00000 0.00150
4435 69.01500 663.97125 665.00000 0.00150
4436 69.03000 661.63986 686.00000 0.00146
4437 69.04500 659.19789 726.00000 0.00138
4438 69.06000 656.66048 695.00000 0.00144
4439 69.07500 654.04387 701.00000 0.00143
4440 69.09000 651.36500 677.00000 0.00148
4441 69.10500 648.64093 650.00000 0.00154
4442 69.12000 645.88854 625.00000 0.00160
4443 69.13500 643.12405 656.00000 0.00152
4444 69.15000 640.36266 610.00000 0.00164
4445 69.16500 637.61806 661.00000 0.00151
4446 69.18000 634.90548 666.00000 0.00150
4447 69.19500 632.23742 576.00000 0.00174
4448 69.21000 629.62519 646.00000 0.00155
4449 69.22500 627.07913 636.00000 0.00157
4450 69.24000 624.60916 632.00000 0.00158
4451 69.25500 622.22379 618.00000 0.00162
4452 69.27000 619.93127 637.00000 0.00157
4453 69.28500 617.73904 601.00000 0.00166
4454 69.30000 615.65368 598.00000 0.00167
4455 69.31500 613.68089 620.00000 0.00161
4456 69.33000 611.82536 637.00000 0.00157
4457 69.34500 610.09081 578.00000 0.00173
4458 69.36000 608.47993 620.00000 0.00161
4459 69.37500 606.99441 595.00000 0.00168
4460 69.39000 605.63500 598.00000 0.00167
4461 69.40500 604.40157 645.00000 0.00155
4462 69.42000 603.29320 680.00000 0.00147
4463 69.43500 602.30829 644.00000 0.00155
4464 69.45000 601.44467 612.00000 0.00163
4465 69.46500 600.69970 627.00000 0.00159
4466 69.48000 600.07040 609.00000 0.00164
4467 69.49500 599.55348 602.00000 0.00166
4468 69.51000 599.14548 638.00000 0.00157
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4470 69.54000 598.64268 618.00000 0.00162
4471 69.55500 598.54006 620.00000 0.00161
4472 69.57000 598.53130 606.00000 0.00165
4473 69.58500 598.61210 603.00000 0.00166
4474 69.60000 598.77783 604.00000 0.00166
4475 69.61500 599.02346 641.00000 0.00156
4476 69.63000 599.34344 609.00000 0.00164
4477 69.64500 599.73161 614.00000 0.00163
4478 69.66000 600.18126 651.00000 0.00154
4479 69.67500 600.68514 607.00000 0.00165
4480 69.69000 601.23494 617.00000 0.00162
4481 69.70500 601.82185 605.00000 0.00165
4482 69.72000 602.43644 598.00000 0.00167
4483 69.73500 603.06877 614.00000 0.00163
4484 69.75000 603.70862 637.00000 0.00157
4485 69.76500 604.34568 604.00000 0.00166
4486 69.78000 604.96984 629.00000 0.00159
4487 69.79500 605.57148 662.00000 0.00151
4488 69.81000 606.14179 615.00000 0.00163
4489 69.82500 606.67310 608.00000 0.00164
4490 69.84000 607.15909 613.00000 0.00163
4491 69.85500 607.59500 580.00000 0.00172
4492 69.87000 607.97773 599.00000 0.00167
4493 69.88500 608.30587 651.00000 0.00154
4494 69.90000 608.57961 597.00000 0.00168
4495 69.91500 608.80059 562.00000 0.00178
4496 69.93000 608.97167 591.00000 0.00169
4497 69.94500 609.09670 610.00000 0.00164
4498 69.96000 609.18019 613.00000 0.00163
4499 69.97500 609.22708 532.00000 0.00188
4500 69.99000 609.24242 598.00000 0.00167
4501 70.00500 609.23107 587.00000 0.00170
4502 70.02000 609.19763 599.00000 0.00167
4503 70.03500 609.14621 619.00000 0.00162
4504 70.05000 609.08025 640.00000 0.00156
4505 70.06500 609.00115 635.00000 0.00157
4506 70.08000 608.91700 602.00000 0.00166
4507 70.09500 608.82697 560.00000 0.00179
4508 70.11000 608.73323 605.00000 0.00165
4509 70.12500 608.63794 580.00000 0.00172
4510 70.14000 608.54342 556.00000 0.00180
4511 70.15500 608.45234 581.00000 0.00172
4512 70.17000 608.36777 618.00000 0.00162
4513 70.18500 608.29326 628.00000 0.00159
4514 70.20000 608.23276 626.00000 0.00160
4515 70.21500 608.19059 640.00000 0.00156
4516 70.23000 608.17129 566.00000 0.00177
4517 70.24500 608.17948 673.00000 0.00149
4518 70.26000 608.21975 563.00000 0.00178
4519 70.27500 608.29650 635.00000 0.00157
4520 70.29000 608.41388 649.00000 0.00154
4521 70.30500 608.57573 614.00000 0.00163
4522 70.32000 608.78546 610.00000 0.00164
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4524 70.35000 609.36002 606.00000 0.00165
4525 70.36500 609.72919 560.00000 0.00179
4526 70.38000 610.15478 565.00000 0.00177
4527 70.39500 610.63722 613.00000 0.00163
4528 70.41000 611.17606 597.00000 0.00168
4529 70.42500 611.76991 595.00000 0.00168
4530 70.44000 612.41635 618.00000 0.00162
4531 70.45500 613.11197 615.00000 0.00163
4532 70.47000 613.85240 645.00000 0.00155
4533 70.48500 614.63222 659.00000 0.00152
4534 70.50000 615.44537 617.00000 0.00162
4535 70.51500 616.28699 606.00000 0.00165
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4540 70.59000 620.66290 630.00000 0.00159
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4542 70.62000 622.36924 625.00000 0.00160
4543 70.63500 623.19093 590.00000 0.00169
4544 70.65000 623.98620 593.00000 0.00169
4545 70.66500 624.75154 597.00000 0.00168
4546 70.68000 625.48401 626.00000 0.00160
4547 70.69500 626.18099 625.00000 0.00160
4548 70.71000 626.84004 602.00000 0.00166
4549 70.72500 627.45882 636.00000 0.00157
4550 70.74000 628.03501 617.00000 0.00162
4551 70.75500 628.56633 613.00000 0.00163
4552 70.77000 629.05082 610.00000 0.00164
4553 70.78500 629.48676 690.00000 0.00145
4554 70.80000 629.87326 611.00000 0.00164
4555 70.81500 630.21049 642.00000 0.00156
4556 70.83000 630.50008 581.00000 0.00172
4557 70.84500 630.74540 625.00000 0.00160
4558 70.86000 630.95170 610.00000 0.00164
4559 70.87500 631.12617 623.00000 0.00161
4560 70.89000 631.27776 643.00000 0.00156
4561 70.90500 631.41687 569.00000 0.00176
4562 70.92000 631.55494 617.00000 0.00162
4563 70.93500 631.70395 584.00000 0.00171
4564 70.95000 631.87582 575.00000 0.00174
4565 70.96500 632.08196 613.00000 0.00163
4566 70.98000 632.33273 581.00000 0.00172
4567 70.99500 632.63710 620.00000 0.00161
4568 71.01000 633.00228 587.00000 0.00170
4569 71.02500 633.43356 626.00000 0.00160
4570 71.04000 633.93410 613.00000 0.00163
4571 71.05500 634.50485 597.00000 0.00168
4572 71.07000 635.14450 629.00000 0.00159
4573 71.08500 635.84946 592.00000 0.00169
4574 71.10000 636.61390 613.00000 0.00163
4575 71.11500 637.42979 588.00000 0.00170
4576 71.13000 638.28707 613.00000 0.00163
4577 71.14500 639.17380 630.00000 0.00159
4578 71.16000 640.07655 587.00000 0.00170
4579 71.17500 640.98077 582.00000 0.00172
4580 71.19000 641.87132 628.00000 0.00159
4581 71.20500 642.73322 588.00000 0.00170
4582 71.22000 643.55232 605.00000 0.00165
4583 71.23500 644.31604 624.00000 0.00160
4584 71.25000 645.01444 613.00000 0.00163
4585 71.26500 645.64045 556.00000 0.00180
4586 71.28000 646.19034 613.00000 0.00163
4587 71.29500 646.66411 646.00000 0.00155
4588 71.31000 647.06538 575.00000 0.00174
4589 71.32500 647.40100 639.00000 0.00156
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4593 71.38500 648.30124 616.00000 0.00162
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4595 71.41500 648.65495 653.00000 0.00153
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4598 71.46000 649.30882 591.00000 0.00169
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4600 71.49000 649.86972 626.00000 0.00160
4601 71.50500 650.18319 614.00000 0.00163
4602 71.52000 650.51015 631.00000 0.00158
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4604 71.55000 651.16432 670.00000 0.00149
4605 71.56500 651.46677 618.00000 0.00162
4606 71.58000 651.73414 614.00000 0.00163
4607 71.59500 651.95171 627.00000 0.00159
4608 71.61000 652.10488 657.00000 0.00152
4609 71.62500 652.17978 641.00000 0.00156
4610 71.64000 652.16386 733.00000 0.00136
4611 71.65500 652.04637 659.00000 0.00152
4612 71.67000 651.81877 667.00000 0.00150
4613 71.68500 651.47504 650.00000 0.00154
4614 71.70000 651.01182 663.00000 0.00151
4615 71.71500 650.42846 684.00000 0.00146
4616 71.73000 649.72693 702.00000 0.00142
4617 71.74500 648.91162 642.00000 0.00156
4618 71.76000 647.98893 618.00000 0.00162
4619 71.77500 646.96753 699.00000 0.00143
4620 71.79000 645.85727 643.00000 0.00156
4621 71.80500 644.66880 714.00000 0.00140
4622 71.82000 643.41375 688.00000 0.00145
4623 71.83500 642.10427 670.00000 0.00149
4624 71.85000 640.75284 637.00000 0.00157
4625 71.86500 639.37210 681.00000 0.00147
4626 71.88000 637.97478 627.00000 0.00159
4627 71.89500 636.57356 660.00000 0.00152
4628 71.91000 635.18101 701.00000 0.00143
4629 71.92500 633.80949 666.00000 0.00150
4630 71.94000 632.47105 619.00000 0.00162
4631 71.95500 631.17723 649.00000 0.00154
4632 71.97000 629.93893 725.00000 0.00138
4633 71.98500 628.76614 630.00000 0.00159
4634 72.00000 627.66820 631.00000 0.00158
4635 72.01500 626.65269 703.00000 0.00142
4636 72.03000 625.72592 715.00000 0.00140
4637 72.04500 624.89259 618.00000 0.00162
4638 72.06000 624.15567 604.00000 0.00166
4639 72.07500 623.51627 670.00000 0.00149
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4641 72.10500 622.52641 647.00000 0.00155
4642 72.12000 622.16891 629.00000 0.00159
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4644 72.15000 621.69930 665.00000 0.00150
4645 72.16500 621.57109 644.00000 0.00155
4646 72.18000 621.50133 633.00000 0.00158
4647 72.19500 621.47981 650.00000 0.00154
4648 72.21000 621.49559 644.00000 0.00155
4649 72.22500 621.53776 622.00000 0.00161
4650 72.24000 621.59568 649.00000 0.00154
4651 72.25500 621.65915 639.00000 0.00156

#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Al1_8_Full_2.cif    
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Al1_8_Full_2.cif    
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Al1_8_Full_2.cif    
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM003_Al1_8_Full_2.cif    
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Al1_8_Full_2.cif    
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Al1_8_Full_2.cif    
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Al1_8_Full_2.cif    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     293.84 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Al1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Al1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Al1_8_Full_2.cif    
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Al1_8_Full_2.cif    
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Al1_8_Full_2.cif    
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT340_Al1_8_Full_2.cif    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;


# end Validation Reply Form
#--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_Ga26
_database_code_depnum_ccdc_archive 'CCDC 1981190'
loop_
_audit_author_name
_audit_author_address
'Helge Reinsch'
;CAU Kiel
Germany
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C24 Ga2 O10, 0.124(O)'
# Note: _chemical_formula_sum/_weight/_cell_formula_units_Z need to be 
# recalculated if any one is changed
_chemical_formula_sum            'C24 Ga2 O10.12'
_chemical_formula_weight         589.66
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       powder
_cell_measurement_temperature    298

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           'Cu K\a'
_pd_proc_ls_prof_R_factor        0.0313
_pd_proc_ls_prof_wR_factor       0.0483
_pd_proc_ls_prof_wR_expected     0.0126
_refine_ls_R_I_factor            0.0181
_refine_ls_goodness_of_fit_all   3.83682


#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   24.5518(13)
_cell_length_b                   7.1261(5)
_cell_length_c                   6.6983(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.225(6)
_cell_angle_gamma                90
_cell_volume                     1135.98(12)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/C
_symmetry_space_group_name_Hall  '-C 2yc'
_space_group_IT_number           ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-x+1/2, -y+1/2, -z '

# Atomic coordinates & thermal parameters
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Ga1 Ga 4 0 0 1 1 1.82(18)
O1 O 4 0 -0.134(4) 1.25 1 0.4(3)
O2 O 8 0.0504(5) 0.192(3) 1.4342(18) 1 0.4(3)
O3 O 8 0.0721(5) 0.128(2) 1.1331(19) 1 0.4(3)
C1 C 8 0.0838 0.17715 1.31958 1 0.8(4)
C2 C 8 0.14407 0.22565 1.41321 1 0.8(4)
C3 C 8 0.2435 0.2069 1.40477 1 0.8(4)
C4 C 8 0.21851 0.31237 1.71446 1 0.8(4)
C5 C 8 0.18603 0.18411 1.30841 1 0.8(4)
C6 C 8 0.16127 0.28889 1.61769 1 0.8(4)
Ow1 O 4 0.5 0.01(7) 0.25 0.062(19) 0.4(3)

# Molecular Geometry
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 O1 1.929(13) 1_555 3_554
Ga1 O1 1.929(13) 1_555 1_555
Ga1 O2 1.966(16) 1_555 2_557
Ga1 O2 1.966(16) 1_555 3_554
Ga1 O3 1.995(13) 1_555 4_557
Ga1 O3 1.995(13) 1_555 1_555
Ga1 C1 2.87133 1_555 4_557
Ga1 C1 2.87133 1_555 1_555
Ga1 C1 2.91704 1_555 2_557
Ga1 C1 2.91704 1_555 3_554
Ga1 O2 3.176(13) 1_555 4_557
Ga1 O2 3.176(13) 1_555 1_555
O1 Ga1 1.929(13) 1_555 1_555
O1 Ga1 1.929(13) 1_555 2_557
O1 Ow1 2.5(5) 1_555 5_446
O1 O2 2.732(14) 1_555 4_558
O1 O2 2.732(14) 1_555 3_554
O1 O3 2.737(11) 1_555 4_557
O1 O3 2.737(11) 1_555 3_555
O1 O2 2.78(3) 1_555 2_557
O1 O2 2.78(3) 1_555 1_555
O1 O3 2.81(2) 1_555 2_557
O1 O3 2.81(2) 1_555 1_555
O1 C1 2.98(2) 1_555 2_557
O1 C1 2.98(2) 1_555 1_555
O2 C1 1.257(14) 1_555 1_555
O2 Ga1 1.966(16) 1_555 2_557
O2 O3 2.255(19) 1_555 1_555
O2 C2 2.350(13) 1_555 1_555
O2 O3 2.62(2) 1_555 3_555
O2 Ow1 2.7(4) 1_555 5_456
O2 O1 2.732(14) 1_555 3_555
O2 O1 2.78(3) 1_555 1_555
O2 C6 2.784(12) 1_555 1_555
O2 O3 2.966(18) 1_555 2_557
O2 O2 3.04(2) 1_555 2_557
O2 Ga1 3.176(13) 1_555 1_555
O3 C1 1.261(12) 1_555 1_555
O3 Ga1 1.995(13) 1_555 1_555
O3 O2 2.255(19) 1_555 1_555
O3 C2 2.345(11) 1_555 1_555
O3 O2 2.62(2) 1_555 3_554
O3 O1 2.737(11) 1_555 3_554
O3 C5 2.784(12) 1_555 1_555
O3 O1 2.81(2) 1_555 1_555
O3 O2 2.966(18) 1_555 2_557
O3 C1 3.083(15) 1_555 3_554
C1 O2 1.257(14) 1_555 1_555
C1 O3 1.261(12) 1_555 1_555
C1 C2 1.49877 1_555 1_555
C1 C6 2.52438 1_555 1_555
C1 C5 2.52984 1_555 1_555
C1 Ga1 2.87133 1_555 1_555
C1 Ga1 2.91704 1_555 2_557
C1 O1 2.98(2) 1_555 1_555
C1 O3 3.083(15) 1_555 3_555
C1 Ow1 3.1(4) 1_555 5_456
C2 C6 1.40468 1_555 1_555
C2 C5 1.41319 1_555 1_555
C2 C1 1.49877 1_555 1_555
C2 O3 2.345(11) 1_555 1_555
C2 O2 2.350(13) 1_555 1_555
C2 C4 2.44570 1_555 1_555
C2 C3 2.45932 1_555 1_555
C2 C3 2.77185 1_555 8_558
C3 C4 1.37576 1_555 8_558
C3 C3 1.38081 1_555 8_558
C3 C5 1.40936 1_555 1_555
C3 C5 2.37784 1_555 8_558
C3 C6 2.37970 1_555 8_558
C3 C4 2.42278 1_555 1_555
C3 C2 2.45932 1_555 1_555
C3 C2 2.77185 1_555 8_558
C3 C6 2.80471 1_555 1_555
C4 C3 1.37576 1_555 8_558
C4 C6 1.40551 1_555 1_555
C4 C5 2.38611 1_555 8_558
C4 C3 2.42278 1_555 1_555
C4 C2 2.44570 1_555 1_555
C4 C5 2.79336 1_555 1_555
C5 C3 1.40936 1_555 1_555
C5 C2 1.41319 1_555 1_555
C5 C3 2.37784 1_555 8_558
C5 C4 2.38611 1_555 8_558
C5 C6 2.41612 1_555 1_555
C5 C1 2.52984 1_555 1_555
C5 O3 2.784(12) 1_555 1_555
C5 C4 2.79336 1_555 1_555
C6 C2 1.40468 1_555 1_555
C6 C4 1.40551 1_555 1_555
C6 C3 2.37970 1_555 8_558
C6 C5 2.41612 1_555 1_555
C6 C1 2.52438 1_555 1_555
C6 O2 2.784(12) 1_555 1_555
C6 C3 2.80471 1_555 1_555
Ow1 O1 2.5(5) 1_555 5_554
Ow1 O2 2.7(4) 1_555 5_544
Ow1 O2 2.7(4) 1_555 6_546
Ow1 C1 3.1(4) 1_555 5_544
Ow1 C1 3.1(4) 1_555 6_546
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
O1 Ga1 O1 180.000 1_555 1_555 3_554
O2 Ga1 O1 90.9(7) 2_557 1_555 1_555
O2 Ga1 O1 89.1(7) 2_557 1_555 3_554
O2 Ga1 O2 180.0000000(3) 3_554 1_555 2_557
O2 Ga1 O1 89.1(7) 3_554 1_555 1_555
O2 Ga1 O1 90.9(7) 3_554 1_555 3_554
O3 Ga1 O2 97.0(6) 4_557 1_555 3_554
O3 Ga1 O2 83.0(6) 4_557 1_555 2_557
O3 Ga1 O1 88.4(5) 4_557 1_555 1_555
O3 Ga1 O1 91.6(5) 4_557 1_555 3_554
O3 Ga1 O3 180.000 1_555 1_555 4_557
O3 Ga1 O2 83.0(6) 1_555 1_555 3_554
O3 Ga1 O2 97.0(6) 1_555 1_555 2_557
O3 Ga1 O1 91.6(5) 1_555 1_555 1_555
O3 Ga1 O1 88.4(5) 1_555 1_555 3_554
C1 Ga1 O3 158.2(4) 4_557 1_555 1_555
C1 Ga1 O3 21.8(4) 4_557 1_555 4_557
C1 Ga1 O2 84.4(3) 4_557 1_555 3_554
C1 Ga1 O2 95.6(3) 4_557 1_555 2_557
C1 Ga1 O1 106.0(5) 4_557 1_555 1_555
C1 Ga1 O1 74.0(5) 4_557 1_555 3_554
C1 Ga1 C1 180.000 1_555 1_555 4_557
C1 Ga1 O3 21.8(4) 1_555 1_555 1_555
C1 Ga1 O3 158.2(4) 1_555 1_555 4_557
C1 Ga1 O2 95.6(3) 1_555 1_555 3_554
C1 Ga1 O2 84.4(3) 1_555 1_555 2_557
C1 Ga1 O1 74.0(5) 1_555 1_555 1_555
C1 Ga1 O1 106.0(5) 1_555 1_555 3_554
C1 Ga1 C1 87.134 2_557 1_555 1_555
C1 Ga1 C1 92.866 2_557 1_555 4_557
C1 Ga1 O3 104.9(4) 2_557 1_555 1_555
C1 Ga1 O3 75.1(4) 2_557 1_555 4_557
C1 Ga1 O2 160.2(5) 2_557 1_555 3_554
C1 Ga1 O2 19.8(5) 2_557 1_555 2_557
C1 Ga1 O1 72.8(5) 2_557 1_555 1_555
C1 Ga1 O1 107.2(5) 2_557 1_555 3_554
C1 Ga1 C1 180.000 3_554 1_555 2_557
C1 Ga1 C1 92.866 3_554 1_555 1_555
C1 Ga1 C1 87.134 3_554 1_555 4_557
C1 Ga1 O3 75.1(4) 3_554 1_555 1_555
C1 Ga1 O3 104.9(4) 3_554 1_555 4_557
C1 Ga1 O2 19.8(5) 3_554 1_555 3_554
C1 Ga1 O2 160.2(5) 3_554 1_555 2_557
C1 Ga1 O1 107.2(5) 3_554 1_555 1_555
C1 Ga1 O1 72.8(5) 3_554 1_555 3_554
O2 Ga1 C1 65.8(2) 4_557 1_555 3_554
O2 Ga1 C1 114.2(2) 4_557 1_555 2_557
O2 Ga1 C1 156.7(2) 4_557 1_555 1_555
O2 Ga1 C1 23.3(2) 4_557 1_555 4_557
O2 Ga1 O3 135.1(5) 4_557 1_555 1_555
O2 Ga1 O3 44.9(5) 4_557 1_555 4_557
O2 Ga1 O2 67.7(5) 4_557 1_555 3_554
O2 Ga1 O2 112.3(5) 4_557 1_555 2_557
O2 Ga1 O1 119.9(7) 4_557 1_555 1_555
O2 Ga1 O1 60.1(7) 4_557 1_555 3_554
O2 Ga1 O2 180.0000000(2) 1_555 1_555 4_557
O2 Ga1 C1 114.2(2) 1_555 1_555 3_554
O2 Ga1 C1 65.8(2) 1_555 1_555 2_557
O2 Ga1 C1 23.3(2) 1_555 1_555 1_555
O2 Ga1 C1 156.7(2) 1_555 1_555 4_557
O2 Ga1 O3 44.9(5) 1_555 1_555 1_555
O2 Ga1 O3 135.1(5) 1_555 1_555 4_557
O2 Ga1 O2 112.3(5) 1_555 1_555 3_554
O2 Ga1 O2 67.7(5) 1_555 1_555 2_557
O2 Ga1 O1 60.1(7) 1_555 1_555 1_555
O2 Ga1 O1 119.9(7) 1_555 1_555 3_554
Ga1 O1 Ga1 120.5(14) 2_557 1_555 1_555
Ow1 O1 Ga1 119.8(7) 5_446 1_555 2_557
Ow1 O1 Ga1 119.8(7) 5_446 1_555 1_555
O2 O1 Ow1 81.4(7) 4_558 1_555 5_446
O2 O1 Ga1 46.0(4) 4_558 1_555 2_557
O2 O1 Ga1 147.5(8) 4_558 1_555 1_555
O2 O1 O2 162.7(14) 3_554 1_555 4_558
O2 O1 Ow1 81.4(7) 3_554 1_555 5_446
O2 O1 Ga1 147.5(8) 3_554 1_555 2_557
O2 O1 Ga1 46.0(4) 3_554 1_555 1_555
O3 O1 O2 65.7(4) 4_557 1_555 3_554
O3 O1 O2 114.6(4) 4_557 1_555 4_558
O3 O1 Ow1 91.0(7) 4_557 1_555 5_446
O3 O1 Ga1 131.9(8) 4_557 1_555 2_557
O3 O1 Ga1 46.8(3) 4_557 1_555 1_555
O3 O1 O3 177.98(5) 3_555 1_555 4_557
O3 O1 O2 114.6(4) 3_555 1_555 3_554
O3 O1 O2 65.7(4) 3_555 1_555 4_558
O3 O1 Ow1 91.0(7) 3_555 1_555 5_446
O3 O1 Ga1 46.8(3) 3_555 1_555 2_557
O3 O1 Ga1 131.9(8) 3_555 1_555 1_555
O2 O1 O3 121.1(10) 2_557 1_555 3_555
O2 O1 O3 56.9(5) 2_557 1_555 4_557
O2 O1 O2 91.1(6) 2_557 1_555 3_554
O2 O1 O2 103.4(7) 2_557 1_555 4_558
O2 O1 Ow1 146.9(4) 2_557 1_555 5_446
O2 O1 Ga1 82.8(9) 2_557 1_555 2_557
O2 O1 Ga1 45.1(6) 2_557 1_555 1_555
O2 O1 O2 66.3(8) 1_555 1_555 2_557
O2 O1 O3 56.9(5) 1_555 1_555 3_555
O2 O1 O3 121.1(10) 1_555 1_555 4_557
O2 O1 O2 103.4(7) 1_555 1_555 3_554
O2 O1 O2 91.1(6) 1_555 1_555 4_558
O2 O1 Ow1 146.9(4) 1_555 1_555 5_446
O2 O1 Ga1 45.1(6) 1_555 1_555 2_557
O2 O1 Ga1 82.8(9) 1_555 1_555 1_555
O3 O1 O2 64.1(7) 2_557 1_555 1_555
O3 O1 O2 47.6(5) 2_557 1_555 2_557
O3 O1 O3 91.9(5) 2_557 1_555 3_555
O3 O1 O3 86.7(5) 2_557 1_555 4_557
O3 O1 O2 138.7(9) 2_557 1_555 3_554
O3 O1 O2 56.5(5) 2_557 1_555 4_558
O3 O1 Ow1 131.6(5) 2_557 1_555 5_446
O3 O1 Ga1 45.2(4) 2_557 1_555 2_557
O3 O1 Ga1 92.7(9) 2_557 1_555 1_555
O3 O1 O3 96.9(10) 1_555 1_555 2_557
O3 O1 O2 47.6(5) 1_555 1_555 1_555
O3 O1 O2 64.1(7) 1_555 1_555 2_557
O3 O1 O3 86.7(5) 1_555 1_555 3_555
O3 O1 O3 91.9(5) 1_555 1_555 4_557
O3 O1 O2 56.5(5) 1_555 1_555 3_554
O3 O1 O2 138.7(9) 1_555 1_555 4_558
O3 O1 Ow1 131.6(5) 1_555 1_555 5_446
O3 O1 Ga1 92.7(9) 1_555 1_555 2_557
O3 O1 Ga1 45.2(4) 1_555 1_555 1_555
C1 O1 O3 85.4(8) 2_557 1_555 1_555
C1 O1 O3 24.9(3) 2_557 1_555 2_557
C1 O1 O2 70.2(7) 2_557 1_555 1_555
C1 O1 O2 24.9(3) 2_557 1_555 2_557
C1 O1 O3 113.3(7) 2_557 1_555 3_555
C1 O1 O3 65.0(4) 2_557 1_555 4_557
C1 O1 O2 114.6(6) 2_557 1_555 3_554
C1 O1 O2 78.8(4) 2_557 1_555 4_558
C1 O1 Ow1 138.1(4) 2_557 1_555 5_446
C1 O1 Ga1 67.6(6) 2_557 1_555 2_557
C1 O1 Ga1 69.0(6) 2_557 1_555 1_555
C1 O1 C1 83.9(7) 1_555 1_555 2_557
C1 O1 O3 24.9(3) 1_555 1_555 1_555
C1 O1 O3 85.4(8) 1_555 1_555 2_557
C1 O1 O2 24.9(3) 1_555 1_555 1_555
C1 O1 O2 70.2(7) 1_555 1_555 2_557
C1 O1 O3 65.0(4) 1_555 1_555 3_555
C1 O1 O3 113.3(7) 1_555 1_555 4_557
C1 O1 O2 78.8(4) 1_555 1_555 3_554
C1 O1 O2 114.6(6) 1_555 1_555 4_558
C1 O1 Ow1 138.1(4) 1_555 1_555 5_446
C1 O1 Ga1 69.0(6) 1_555 1_555 2_557
C1 O1 Ga1 67.6(6) 1_555 1_555 1_555
Ga1 O2 C1 128.3(12) 2_557 1_555 1_555
O3 O2 Ga1 111.1(8) 1_555 1_555 2_557
O3 O2 C1 26.5(4) 1_555 1_555 1_555
C2 O2 O3 61.2(5) 1_555 1_555 1_555
C2 O2 Ga1 139.8(9) 1_555 1_555 2_557
C2 O2 C1 34.7(4) 1_555 1_555 1_555
O3 O2 C2 92.3(6) 3_555 1_555 1_555
O3 O2 O3 102.4(7) 3_555 1_555 1_555
O3 O2 Ga1 49.0(5) 3_555 1_555 2_557
O3 O2 C1 99.0(10) 3_555 1_555 1_555
Ow1 O2 O3 164(2) 5_456 1_555 3_555
Ow1 O2 C2 103(3) 5_456 1_555 1_555
Ow1 O2 O3 87(3) 5_456 1_555 1_555
Ow1 O2 Ga1 116(4) 5_456 1_555 2_557
Ow1 O2 C1 94.9(8) 5_456 1_555 1_555
O1 O2 Ow1 103.5(8) 3_555 1_555 5_456
O1 O2 O3 63.3(7) 3_555 1_555 3_555
O1 O2 C2 134.3(4) 3_555 1_555 1_555
O1 O2 O3 156.0(10) 3_555 1_555 1_555
O1 O2 Ga1 44.9(5) 3_555 1_555 2_557
O1 O2 C1 161.4(11) 3_555 1_555 1_555
O1 O2 O1 88.9(6) 1_555 1_555 3_555
O1 O2 Ow1 113(6) 1_555 1_555 5_456
O1 O2 O3 60.8(6) 1_555 1_555 3_555
O1 O2 C2 113.3(6) 1_555 1_555 1_555
O1 O2 O3 67.0(6) 1_555 1_555 1_555
O1 O2 Ga1 44.0(3) 1_555 1_555 2_557
O1 O2 C1 86.9(8) 1_555 1_555 1_555
C6 O2 O1 133.2(7) 1_555 1_555 1_555
C6 O2 O1 106.0(4) 1_555 1_555 3_555
C6 O2 Ow1 106(5) 1_555 1_555 5_456
C6 O2 O3 86.4(4) 1_555 1_555 3_555
C6 O2 C2 30.28(15) 1_555 1_555 1_555
C6 O2 O3 91.5(5) 1_555 1_555 1_555
C6 O2 Ga1 132.4(6) 1_555 1_555 2_557
C6 O2 C1 65.0(5) 1_555 1_555 1_555
O3 O2 C6 161.9(6) 2_557 1_555 1_555
O3 O2 O1 58.5(5) 2_557 1_555 1_555
O3 O2 O1 57.2(4) 2_557 1_555 3_555
O3 O2 Ow1 74(4) 2_557 1_555 5_456
O3 O2 O3 90.8(6) 2_557 1_555 3_555
O3 O2 C2 167.8(6) 2_557 1_555 1_555
O3 O2 O3 106.6(6) 2_557 1_555 1_555
O3 O2 Ga1 41.9(4) 2_557 1_555 2_557
O3 O2 C1 133.1(8) 2_557 1_555 1_555
O2 O2 O3 44.1(4) 2_557 1_555 2_557
O2 O2 C6 150.7(7) 2_557 1_555 1_555
O2 O2 O1 56.9(4) 2_557 1_555 1_555
O2 O2 O1 101.2(6) 2_557 1_555 3_555
O2 O2 Ow1 56(6) 2_557 1_555 5_456
O2 O2 O3 115.8(4) 2_557 1_555 3_555
O2 O2 C2 124.5(7) 2_557 1_555 1_555
O2 O2 O3 66.3(5) 2_557 1_555 1_555
O2 O2 Ga1 75.5(4) 2_557 1_555 2_557
O2 O2 C1 91.6(7) 2_557 1_555 1_555
Ga1 O2 O2 36.8(3) 1_555 1_555 2_557
Ga1 O2 O3 69.0(4) 1_555 1_555 2_557
Ga1 O2 C6 129.0(5) 1_555 1_555 1_555
Ga1 O2 O1 37.0(3) 1_555 1_555 1_555
Ga1 O2 O1 119.7(6) 1_555 1_555 3_555
Ga1 O2 Ow1 85(5) 1_555 1_555 5_456
Ga1 O2 O3 94.4(6) 1_555 1_555 3_555
Ga1 O2 C2 99.0(4) 1_555 1_555 1_555
Ga1 O2 O3 38.6(4) 1_555 1_555 1_555
Ga1 O2 Ga1 77.3(4) 1_555 1_555 2_557
Ga1 O2 C1 64.6(5) 1_555 1_555 1_555
Ga1 O3 C1 122.1(9) 1_555 1_555 1_555
O2 O3 Ga1 96.5(6) 1_555 1_555 1_555
O2 O3 C1 26.4(5) 1_555 1_555 1_555
C2 O3 O2 61.4(4) 1_555 1_555 1_555
C2 O3 Ga1 154.8(8) 1_555 1_555 1_555
C2 O3 C1 35.0(3) 1_555 1_555 1_555
O2 O3 C2 133.1(7) 3_554 1_555 1_555
O2 O3 O2 124.6(8) 3_554 1_555 1_555
O2 O3 Ga1 48.0(4) 3_554 1_555 1_555
O2 O3 C1 135.6(10) 3_554 1_555 1_555
O1 O3 O2 62.3(7) 3_554 1_555 3_554
O1 O3 C2 158.7(8) 3_554 1_555 1_555
O1 O3 O2 126.5(6) 3_554 1_555 1_555
O1 O3 Ga1 44.8(4) 3_554 1_555 1_555
O1 O3 C1 149.4(9) 3_554 1_555 1_555
C5 O3 O1 138.1(5) 1_555 1_555 3_554
C5 O3 O2 113.4(6) 1_555 1_555 3_554
C5 O3 C2 30.48(15) 1_555 1_555 1_555
C5 O3 O2 91.5(5) 1_555 1_555 1_555
C5 O3 Ga1 160.7(8) 1_555 1_555 1_555
C5 O3 C1 65.2(5) 1_555 1_555 1_555
O1 O3 C5 127.9(5) 1_555 1_555 1_555
O1 O3 O1 88.1(5) 1_555 1_555 3_554
O1 O3 O2 60.2(6) 1_555 1_555 3_554
O1 O3 C2 112.2(5) 1_555 1_555 1_555
O1 O3 O2 65.4(6) 1_555 1_555 1_555
O1 O3 Ga1 43.3(3) 1_555 1_555 1_555
O1 O3 C1 85.2(8) 1_555 1_555 1_555
O2 O3 O1 57.3(5) 2_557 1_555 1_555
O2 O3 C5 156.7(6) 2_557 1_555 1_555
O2 O3 O1 57.1(3) 2_557 1_555 3_554
O2 O3 O2 89.2(6) 2_557 1_555 3_554
O2 O3 C2 127.7(6) 2_557 1_555 1_555
O2 O3 O2 69.6(5) 2_557 1_555 1_555
O2 O3 Ga1 41.1(4) 2_557 1_555 1_555
O2 O3 C1 94.7(7) 2_557 1_555 1_555
C1 O3 O2 105.4(5) 3_554 1_555 2_557
C1 O3 O1 83.8(5) 3_554 1_555 1_555
C1 O3 C5 97.9(4) 3_554 1_555 1_555
C1 O3 O1 61.4(5) 3_554 1_555 3_554
C1 O3 O2 23.8(3) 3_554 1_555 3_554
C1 O3 C2 125.2(5) 3_554 1_555 1_555
C1 O3 O2 146.5(8) 3_554 1_555 1_555
C1 O3 Ga1 66.1(4) 3_554 1_555 1_555
C1 O3 C1 146.6(9) 3_554 1_555 1_555
O3 C1 O2 127.2(8) 1_555 1_555 1_555
C2 C1 O3 116.1(6) 1_555 1_555 1_555
C2 C1 O2 116.7(5) 1_555 1_555 1_555
C6 C1 C2 28.568 1_555 1_555 1_555
C6 C1 O3 144.6(6) 1_555 1_555 1_555
C6 C1 O2 88.2(5) 1_555 1_555 1_555
C5 C1 C6 57.115 1_555 1_555 1_555
C5 C1 C2 28.737 1_555 1_555 1_555
C5 C1 O3 87.8(6) 1_555 1_555 1_555
C5 C1 O2 144.7(5) 1_555 1_555 1_555
Ga1 C1 C5 121.395 1_555 1_555 1_555
Ga1 C1 C6 172.299 1_555 1_555 1_555
Ga1 C1 C2 150.025 1_555 1_555 1_555
Ga1 C1 O3 36.1(6) 1_555 1_555 1_555
Ga1 C1 O2 92.1(6) 1_555 1_555 1_555
Ga1 C1 Ga1 70.699 2_557 1_555 1_555
Ga1 C1 C5 145.754 2_557 1_555 1_555
Ga1 C1 C6 106.251 2_557 1_555 1_555
Ga1 C1 C2 130.601 2_557 1_555 1_555
Ga1 C1 O3 106.1(6) 2_557 1_555 1_555
Ga1 C1 O2 31.9(8) 2_557 1_555 1_555
O1 C1 Ga1 38.13(13) 1_555 1_555 2_557
O1 C1 Ga1 38.40(12) 1_555 1_555 1_555
O1 C1 C5 131.4(3) 1_555 1_555 1_555
O1 C1 C6 135.62(16) 1_555 1_555 1_555
O1 C1 C2 144.0(3) 1_555 1_555 1_555
O1 C1 O3 69.9(7) 1_555 1_555 1_555
O1 C1 O2 68.3(8) 1_555 1_555 1_555
O3 C1 O1 53.6(3) 3_555 1_555 1_555
O3 C1 Ga1 38.7(2) 3_555 1_555 2_557
O3 C1 Ga1 91.6(2) 3_555 1_555 1_555
O3 C1 C5 107.0(2) 3_555 1_555 1_555
O3 C1 C6 82.0(2) 3_555 1_555 1_555
O3 C1 C2 97.2(2) 3_555 1_555 1_555
O3 C1 O3 116.1(5) 3_555 1_555 1_555
O3 C1 O2 57.2(8) 3_555 1_555 1_555
Ow1 C1 O3 118(3) 5_456 1_555 3_555
Ow1 C1 O1 98(6) 5_456 1_555 1_555
Ow1 C1 Ga1 83(5) 5_456 1_555 2_557
Ow1 C1 Ga1 84(5) 5_456 1_555 1_555
Ow1 C1 C5 128(5) 5_456 1_555 1_555
Ow1 C1 C6 103(4) 5_456 1_555 1_555
Ow1 C1 C2 116(6) 5_456 1_555 1_555
Ow1 C1 O3 95(2) 5_456 1_555 1_555
Ow1 C1 O2 61(3) 5_456 1_555 1_555
C5 C2 C6 118.058 1_555 1_555 1_555
C1 C2 C5 120.605 1_555 1_555 1_555
C1 C2 C6 120.753 1_555 1_555 1_555
O3 C2 C1 28.9(3) 1_555 1_555 1_555
O3 C2 C5 92.2(3) 1_555 1_555 1_555
O3 C2 C6 149.6(4) 1_555 1_555 1_555
O2 C2 O3 57.4(5) 1_555 1_555 1_555
O2 C2 C1 28.5(3) 1_555 1_555 1_555
O2 C2 C5 148.4(3) 1_555 1_555 1_555
O2 C2 C6 92.2(3) 1_555 1_555 1_555
C4 C2 O2 121.4(3) 1_555 1_555 1_555
C4 C2 O3 177.0(3) 1_555 1_555 1_555
C4 C2 C1 149.803 1_555 1_555 1_555
C4 C2 C5 88.544 1_555 1_555 1_555
C4 C2 C6 29.517 1_555 1_555 1_555
C3 C2 C4 59.199 1_555 1_555 1_555
C3 C2 O2 170.8(5) 1_555 1_555 1_555
C3 C2 O3 121.5(3) 1_555 1_555 1_555
C3 C2 C1 149.472 1_555 1_555 1_555
C3 C2 C5 29.345 1_555 1_555 1_555
C3 C2 C6 88.714 1_555 1_555 1_555
C3 C2 C3 29.852 8_558 1_555 1_555
C3 C2 C4 29.745 8_558 1_555 1_555
C3 C2 O2 151.0(3) 8_558 1_555 1_555
C3 C2 O3 151.2(3) 8_558 1_555 1_555
C3 C2 C1 176.508 8_558 1_555 1_555
C3 C2 C5 59.075 8_558 1_555 1_555
C3 C2 C6 59.149 8_558 1_555 1_555
C3 C3 C4 123.023 8_558 1_555 8_558
C5 C3 C3 116.904 1_555 1_555 8_558
C5 C3 C4 117.899 1_555 1_555 8_558
C5 C3 C5 148.812 8_558 1_555 1_555
C5 C3 C3 31.908 8_558 1_555 8_558
C5 C3 C4 92.243 8_558 1_555 8_558
C6 C3 C5 61.042 8_558 1_555 8_558
C6 C3 C5 149.444 8_558 1_555 1_555
C6 C3 C3 92.588 8_558 1_555 8_558
C6 C3 C4 31.545 8_558 1_555 8_558
C4 C3 C6 120.642 1_555 1_555 8_558
C4 C3 C5 59.600 1_555 1_555 8_558
C4 C3 C5 89.553 1_555 1_555 1_555
C4 C3 C3 28.432 1_555 1_555 8_558
C4 C3 C4 151.455 1_555 1_555 8_558
C2 C3 C4 60.120 1_555 1_555 1_555
C2 C3 C6 175.560 1_555 1_555 8_558
C2 C3 C5 119.536 1_555 1_555 8_558
C2 C3 C5 29.432 1_555 1_555 1_555
C2 C3 C3 87.707 1_555 1_555 8_558
C2 C3 C4 146.841 1_555 1_555 8_558
C2 C3 C2 150.148 8_558 1_555 1_555
C2 C3 C4 90.226 8_558 1_555 1_555
C2 C3 C6 30.448 8_558 1_555 8_558
C2 C3 C5 30.653 8_558 1_555 8_558
C2 C3 C5 176.518 8_558 1_555 1_555
C2 C3 C3 62.442 8_558 1_555 8_558
C2 C3 C4 61.882 8_558 1_555 8_558
C6 C3 C2 120.244 1_555 1_555 8_558
C6 C3 C2 30.047 1_555 1_555 1_555
C6 C3 C4 30.074 1_555 1_555 1_555
C6 C3 C6 150.540 1_555 1_555 8_558
C6 C3 C5 89.592 1_555 1_555 8_558
C6 C3 C5 59.478 1_555 1_555 1_555
C6 C3 C3 57.952 1_555 1_555 8_558
C6 C3 C4 172.474 1_555 1_555 8_558
C6 C4 C3 117.651 1_555 1_555 8_558
C5 C4 C6 149.118 8_558 1_555 1_555
C5 C4 C3 31.467 8_558 1_555 8_558
C3 C4 C5 59.263 1_555 1_555 8_558
C3 C4 C6 90.177 1_555 1_555 1_555
C3 C4 C3 28.545 1_555 1_555 8_558
C2 C4 C3 60.681 1_555 1_555 1_555
C2 C4 C5 119.759 1_555 1_555 8_558
C2 C4 C6 29.497 1_555 1_555 1_555
C2 C4 C3 88.373 1_555 1_555 8_558
C5 C4 C2 30.381 1_555 1_555 1_555
C5 C4 C3 30.300 1_555 1_555 1_555
C5 C4 C5 89.475 1_555 1_555 8_558
C5 C4 C6 59.877 1_555 1_555 1_555
C5 C4 C3 58.276 1_555 1_555 8_558
C2 C5 C3 121.223 1_555 1_555 1_555
C3 C5 C2 90.272 8_558 1_555 1_555
C3 C5 C3 31.188 8_558 1_555 1_555
C4 C5 C3 61.136 8_558 1_555 8_558
C4 C5 C2 151.296 8_558 1_555 1_555
C4 C5 C3 30.634 8_558 1_555 1_555
C6 C5 C4 120.653 1_555 1_555 8_558
C6 C5 C3 59.517 1_555 1_555 8_558
C6 C5 C2 30.867 1_555 1_555 1_555
C6 C5 C3 90.357 1_555 1_555 1_555
C1 C5 C6 61.329 1_555 1_555 1_555
C1 C5 C4 178.006 1_555 1_555 8_558
C1 C5 C3 120.845 1_555 1_555 8_558
C1 C5 C2 30.658 1_555 1_555 1_555
C1 C5 C3 151.356 1_555 1_555 1_555
O3 C5 C1 26.9(3) 1_555 1_555 1_555
O3 C5 C6 88.2(3) 1_555 1_555 1_555
O3 C5 C4 151.1(3) 1_555 1_555 8_558
O3 C5 C3 147.6(3) 1_555 1_555 8_558
O3 C5 C2 57.3(3) 1_555 1_555 1_555
O3 C5 C3 177.3(2) 1_555 1_555 1_555
C4 C5 O3 118.4(3) 1_555 1_555 1_555
C4 C5 C1 91.464 1_555 1_555 1_555
C4 C5 C6 30.209 1_555 1_555 1_555
C4 C5 C4 90.525 1_555 1_555 8_558
C4 C5 C3 29.481 1_555 1_555 8_558
C4 C5 C2 61.076 1_555 1_555 1_555
C4 C5 C3 60.148 1_555 1_555 1_555
C4 C6 C2 120.986 1_555 1_555 1_555
C3 C6 C4 30.804 8_558 1_555 1_555
C3 C6 C2 90.403 8_558 1_555 1_555
C5 C6 C3 59.441 1_555 1_555 8_558
C5 C6 C4 89.913 1_555 1_555 1_555
C5 C6 C2 31.075 1_555 1_555 1_555
C1 C6 C5 61.556 1_555 1_555 1_555
C1 C6 C3 120.996 1_555 1_555 8_558
C1 C6 C4 151.162 1_555 1_555 1_555
C1 C6 C2 30.679 1_555 1_555 1_555
O2 C6 C1 26.8(3) 1_555 1_555 1_555
O2 C6 C5 88.2(3) 1_555 1_555 1_555
O2 C6 C3 147.6(3) 1_555 1_555 8_558
O2 C6 C4 172.4(4) 1_555 1_555 1_555
O2 C6 C2 57.5(3) 1_555 1_555 1_555
C3 C6 O2 118.1(3) 1_555 1_555 1_555
C3 C6 C1 91.642 1_555 1_555 1_555
C3 C6 C5 30.165 1_555 1_555 1_555
C3 C6 C3 29.460 1_555 1_555 8_558
C3 C6 C4 59.749 1_555 1_555 1_555
C3 C6 C2 61.239 1_555 1_555 1_555
O2 Ow1 O1 146(6) 5_544 1_555 5_554
O2 Ow1 O2 68(11) 6_546 1_555 5_544
O2 Ow1 O1 146(6) 6_546 1_555 5_554
C1 Ow1 O2 69(10) 5_544 1_555 6_546
C1 Ow1 O2 24(3) 5_544 1_555 5_544
C1 Ow1 O1 140(6) 5_544 1_555 5_554
C1 Ow1 C1 80(12) 6_546 1_555 5_544
C1 Ow1 O2 24(3) 6_546 1_555 6_546
C1 Ow1 O2 69(10) 6_546 1_555 5_544
C1 Ow1 O1 140(6) 6_546 1_555 5_554

#==============================================================================
# PD Data Block - Obs + Calc
#==============================================================================
_pd_proc_2theta_range_min        ? #Lowest value in column 2 below
_pd_proc_2theta_range_max        ? #Lowest value in column 2 below
_pd_proc_2theta_range_inc        
? #Step size between any two points in column 2 below
_pd_meas_number_of_points        ? #This is the last number in column 1 below

loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 4.99500 22223.51460 21388.00000 0.00005
2 5.01000 22082.97366 21725.00000 0.00005
3 5.02500 21944.52155 21360.00000 0.00005
4 5.04000 21808.13156 21329.00000 0.00005
5 5.05500 21673.77721 21471.00000 0.00005
6 5.07000 21541.43234 21272.00000 0.00005
7 5.08500 21411.07104 20918.00000 0.00005
8 5.10000 21282.66767 21369.00000 0.00005
9 5.11500 21156.19685 21170.00000 0.00005
10 5.13000 21031.63349 20726.00000 0.00005
11 5.14500 20908.95276 21125.00000 0.00005
12 5.16000 20788.13006 20651.00000 0.00005
13 5.17500 20669.14108 20161.00000 0.00005
14 5.19000 20551.96177 20470.00000 0.00005
15 5.20500 20436.56833 20150.00000 0.00005
16 5.22000 20322.93719 20352.00000 0.00005
17 5.23500 20211.04507 20935.00000 0.00005
18 5.25000 20100.86891 19945.00000 0.00005
19 5.26500 19992.38593 20011.00000 0.00005
20 5.28000 19885.57356 19494.00000 0.00005
21 5.29500 19780.40950 19927.00000 0.00005
22 5.31000 19676.87169 19323.00000 0.00005
23 5.32500 19574.93830 19953.00000 0.00005
24 5.34000 19474.58775 19151.00000 0.00005
25 5.35500 19375.79869 19451.00000 0.00005
26 5.37000 19278.55002 19100.00000 0.00005
27 5.38500 19182.82085 18811.00000 0.00005
28 5.40000 19088.59054 19007.00000 0.00005
29 5.41500 18995.83869 18867.00000 0.00005
30 5.43000 18904.54510 18712.00000 0.00005
31 5.44500 18814.68982 19112.00000 0.00005
32 5.46000 18726.25313 18761.00000 0.00005
33 5.47500 18639.21552 18662.00000 0.00005
34 5.49000 18553.55771 18834.00000 0.00005
35 5.50500 18469.26065 18614.00000 0.00005
36 5.52000 18386.30548 18327.00000 0.00005
37 5.53500 18304.67361 18574.00000 0.00005
38 5.55000 18224.34663 18151.00000 0.00006
39 5.56500 18145.30635 18321.00000 0.00005
40 5.58000 18067.53480 18318.00000 0.00005
41 5.59500 17991.01425 18055.00000 0.00006
42 5.61000 17915.72714 18041.00000 0.00006
43 5.62500 17841.65615 17499.00000 0.00006
44 5.64000 17768.78416 18013.00000 0.00006
45 5.65500 17697.09428 17701.00000 0.00006
46 5.67000 17626.56980 18103.00000 0.00006
47 5.68500 17557.19424 17718.00000 0.00006
48 5.70000 17488.95132 17725.00000 0.00006
49 5.71500 17421.82498 17235.00000 0.00006
50 5.73000 17355.79935 17131.00000 0.00006
51 5.74500 17290.85878 16990.00000 0.00006
52 5.76000 17226.98781 17292.00000 0.00006
53 5.77500 17164.17121 17132.00000 0.00006
54 5.79000 17102.39394 17623.00000 0.00006
55 5.80500 17041.64116 17532.00000 0.00006
56 5.82000 16981.89826 16933.00000 0.00006
57 5.83500 16923.15082 17237.00000 0.00006
58 5.85000 16865.38462 17166.00000 0.00006
59 5.86500 16808.58567 16915.00000 0.00006
60 5.88000 16752.74018 16934.00000 0.00006
61 5.89500 16697.83456 16478.00000 0.00006
62 5.91000 16643.85543 16365.00000 0.00006
63 5.92500 16590.78965 17093.00000 0.00006
64 5.94000 16538.62426 16626.00000 0.00006
65 5.95500 16487.34653 16717.00000 0.00006
66 5.97000 16436.94396 16413.00000 0.00006
67 5.98500 16387.40426 16453.00000 0.00006
68 6.00000 16338.71536 16580.00000 0.00006
69 6.01500 16290.86543 16493.00000 0.00006
70 6.03000 16243.84287 16282.00000 0.00006
71 6.04500 16197.63631 16620.00000 0.00006
72 6.06000 16152.23463 16297.00000 0.00006
73 6.07500 16107.62695 16385.00000 0.00006
74 6.09000 16063.80266 16297.00000 0.00006
75 6.10500 16020.75138 16245.00000 0.00006
76 6.12000 15978.46304 15956.00000 0.00006
77 6.13500 15936.92782 16325.00000 0.00006
78 6.15000 15896.13620 16465.00000 0.00006
79 6.16500 15856.07897 15985.00000 0.00006
80 6.18000 15816.74721 16176.00000 0.00006
81 6.19500 15778.13236 16037.00000 0.00006
82 6.21000 15740.22617 15732.00000 0.00006
83 6.22500 15703.02078 15937.00000 0.00006
84 6.24000 15666.50872 15813.00000 0.00006
85 6.25500 15630.68290 15607.00000 0.00006
86 6.27000 15595.53668 16003.00000 0.00006
87 6.28500 15561.06390 15471.00000 0.00006
88 6.30000 15527.25887 15690.00000 0.00006
89 6.31500 15494.11646 15516.00000 0.00006
90 6.33000 15461.63211 15730.00000 0.00006
91 6.34500 15429.80191 15367.00000 0.00007
92 6.36000 15398.62262 15718.00000 0.00006
93 6.37500 15368.09178 15085.00000 0.00007
94 6.39000 15338.20775 15490.00000 0.00006
95 6.40500 15308.96982 15395.00000 0.00006
96 6.42000 15280.37832 15424.00000 0.00006
97 6.43500 15252.43471 15164.00000 0.00007
98 6.45000 15225.14178 15502.00000 0.00006
99 6.46500 15198.50374 15242.00000 0.00007
100 6.48000 15172.52650 15439.00000 0.00006
101 6.49500 15147.21784 15194.00000 0.00007
102 6.51000 15122.58773 15072.00000 0.00007
103 6.52500 15098.64870 15469.00000 0.00006
104 6.54000 15075.41620 15346.00000 0.00007
105 6.55500 15052.90914 15084.00000 0.00007
106 6.57000 15031.15056 15184.00000 0.00007
107 6.58500 15010.16838 14920.00000 0.00007
108 6.60000 14989.99644 14858.00000 0.00007
109 6.61500 14970.67580 15568.00000 0.00006
110 6.63000 14952.25640 15276.00000 0.00007
111 6.64500 14934.79929 15032.00000 0.00007
112 6.66000 14918.37959 14826.00000 0.00007
113 6.67500 14903.09061 15480.00000 0.00006
114 6.69000 14889.04947 15149.00000 0.00007
115 6.70500 14876.40548 15406.00000 0.00006
116 6.72000 14865.35337 15189.00000 0.00007
117 6.73500 14856.16023 15232.00000 0.00007
118 6.75000 14849.23862 15200.00000 0.00007
119 6.76500 14845.36759 15360.00000 0.00007
120 6.78000 14846.28284 15509.00000 0.00006
121 6.79500 14855.88228 15393.00000 0.00006
122 6.81000 14881.86189 15424.00000 0.00006
123 6.82500 14936.57688 15701.00000 0.00006
124 6.84000 15035.14840 15908.00000 0.00006
125 6.85500 15189.66636 15826.00000 0.00006
126 6.87000 15402.44927 15986.00000 0.00006
127 6.88500 15665.84354 16357.00000 0.00006
128 6.90000 15968.57114 16115.00000 0.00006
129 6.91500 16301.36231 16599.00000 0.00006
130 6.93000 16658.98454 16476.00000 0.00006
131 6.94500 17039.65065 17031.00000 0.00006
132 6.96000 17443.63850 17410.00000 0.00006
133 6.97500 17872.26430 17497.00000 0.00006
134 6.99000 18327.40227 17877.00000 0.00006
135 7.00500 18811.33798 17888.00000 0.00006
136 7.02000 19326.76128 18693.00000 0.00005
137 7.03500 19876.81175 19275.00000 0.00005
138 7.05000 20465.15189 19869.00000 0.00005
139 7.06500 21096.06569 20352.00000 0.00005
140 7.08000 21774.58736 20847.00000 0.00005
141 7.09500 22506.66904 21440.00000 0.00005
142 7.11000 23299.40056 22361.00000 0.00004
143 7.12500 24161.30046 23214.00000 0.00004
144 7.14000 25102.70692 24034.00000 0.00004
145 7.15500 26136.31213 24938.00000 0.00004
146 7.17000 27277.90813 26075.00000 0.00004
147 7.18500 28547.45453 27873.00000 0.00004
148 7.20000 29970.65608 29113.00000 0.00003
149 7.21500 31581.39161 30983.00000 0.00003
150 7.23000 33425.68056 32658.00000 0.00003
151 7.24500 35568.73629 34440.00000 0.00003
152 7.26000 38108.84013 37213.00000 0.00003
153 7.27500 41205.90153 40344.00000 0.00002
154 7.29000 45132.89846 44356.00000 0.00002
155 7.30500 50326.43636 51348.00000 0.00002
156 7.32000 57302.49806 57281.00000 0.00002
157 7.33500 66175.67283 68699.00000 0.00001
158 7.35000 75712.49457 81206.00000 0.00001
159 7.36500 82599.30104 84646.00000 0.00001
160 7.38000 82196.86065 74312.00000 0.00001
161 7.39500 71887.69940 70037.00000 0.00001
162 7.41000 55271.21940 61676.00000 0.00002
163 7.42500 39210.46760 43966.00000 0.00002
164 7.44000 27715.93209 24296.00000 0.00004
165 7.45500 21143.47306 17773.00000 0.00006
166 7.47000 17973.40536 16182.00000 0.00006
167 7.48500 16556.46164 15631.00000 0.00006
168 7.50000 15872.15715 14862.00000 0.00007
169 7.51500 15469.26903 14999.00000 0.00007
170 7.53000 15187.38910 14666.00000 0.00007
171 7.54500 14972.20320 14683.00000 0.00007
172 7.56000 14801.36731 14623.00000 0.00007
173 7.57500 14662.55768 14630.00000 0.00007
174 7.59000 14547.70758 14067.00000 0.00007
175 7.60500 14451.18534 14275.00000 0.00007
176 7.62000 14368.95271 14081.00000 0.00007
177 7.63500 14298.17737 14005.00000 0.00007
178 7.65000 14236.17607 14256.00000 0.00007
179 7.66500 14181.37719 13947.00000 0.00007
180 7.68000 14132.57742 14170.00000 0.00007
181 7.69500 14088.74802 13889.00000 0.00007
182 7.71000 14049.07437 14099.00000 0.00007
183 7.72500 14012.90442 13826.00000 0.00007
184 7.74000 13979.71099 14316.00000 0.00007
185 7.75500 13949.06399 13974.00000 0.00007
186 7.77000 13920.60955 13829.00000 0.00007
187 7.78500 13894.05424 13842.00000 0.00007
188 7.80000 13869.15299 13822.00000 0.00007
189 7.81500 13845.69975 13650.00000 0.00007
190 7.83000 13823.52018 13959.00000 0.00007
191 7.84500 13802.46589 13767.00000 0.00007
192 7.86000 13782.40991 13834.00000 0.00007
193 7.87500 13763.24300 14210.00000 0.00007
194 7.89000 13744.87075 13815.00000 0.00007
195 7.90500 13727.21116 14012.00000 0.00007
196 7.92000 13710.19274 14033.00000 0.00007
197 7.93500 13693.75284 13714.00000 0.00007
198 7.95000 13677.83642 13911.00000 0.00007
199 7.96500 13662.39487 13543.00000 0.00007
200 7.98000 13647.38517 13748.00000 0.00007
201 7.99500 13632.76908 13979.00000 0.00007
202 8.01000 13618.51250 13512.00000 0.00007
203 8.02500 13604.58495 13591.00000 0.00007
204 8.04000 13590.95909 13468.00000 0.00007
205 8.05500 13577.61034 13531.00000 0.00007
206 8.07000 13564.51652 13636.00000 0.00007
207 8.08500 13551.65758 13835.00000 0.00007
208 8.10000 13539.01535 13688.00000 0.00007
209 8.11500 13526.57332 13635.00000 0.00007
210 8.13000 13514.31646 13805.00000 0.00007
211 8.14500 13502.23104 13517.00000 0.00007
212 8.16000 13490.30452 13471.00000 0.00007
213 8.17500 13478.52539 13543.00000 0.00007
214 8.19000 13466.88311 13387.00000 0.00007
215 8.20500 13455.36796 13703.00000 0.00007
216 8.22000 13443.97099 13301.00000 0.00008
217 8.23500 13432.68395 13439.00000 0.00007
218 8.25000 13421.49920 13646.00000 0.00007
219 8.26500 13410.40966 13503.00000 0.00007
220 8.28000 13399.40878 13208.00000 0.00008
221 8.29500 13388.49047 13454.00000 0.00007
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#==============================================================================
# Reflections Data Block
#==============================================================================
_reflns_number_total             
? #Can find this by looking at line numbers in table below
_reflns_limit_h_min              ? #All of these - see table below
_reflns_limit_h_max              ?
_reflns_limit_k_min              ?
_reflns_limit_k_max              ?
_reflns_limit_l_min              ?
_reflns_limit_l_max              ?
_reflns_d_resolution_high        ? #Look in column 4 below - smallest value
_reflns_d_resolution_low         ?
# start Validation Reply Form
_vrf_ATOM007_Ga2_6_Full.cif      
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM001_Ga2_6_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM002_Ga2_6_Full.cif      
;
PROBLEM: _geom_bond_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM003_Ga2_6_Full.cif      
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM006_Ga2_6_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_GEOM007_Ga2_6_Full.cif      
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT043_Ga2_6_Full.cif      
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     589.66 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_Ga2_6_Full.cif      
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT184_Ga2_6_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT185_Ga2_6_Full.cif      
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT880_Ga2_6_Full.cif      
;
PROBLEM: N0 datum for _diffrn_reflns_number .............     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
_vrf_PLAT881_Ga2_6_Full.cif      
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Structure model was refined from powder diffraction data.
;
# end Validation Reply Form
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