# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_Al-CAU-53
_database_code_depnum_ccdc_archive 'CCDC 2101702'
loop_
_audit_author_name
_audit_author_address
'Felix Steinke'
;CAU Kiel
Germany
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C52 Al4 O28 P8, 9.64(O)'
_chemical_formula_sum            '	C52 Al4 O37.64 P8'
_chemical_formula_weight         1582.44
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.587
_cell_measurement_temperature    293.15

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_type           CuKa
_pd_proc_ls_prof_R_factor        0.0383
_pd_proc_ls_prof_wR_factor       0.0500
_pd_proc_ls_prof_wR_expected     0.0376
_refine_ls_R_I_factor            0.0208
_refine_ls_goodness_of_fit_all   1.33019

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   23.960(2)
_cell_length_b                   5.0811(4)
_cell_length_c                   27.877(4)
_cell_angle_alpha                90
_cell_angle_beta                 77.430(7)
_cell_angle_gamma                90
_cell_volume                     3312.5(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_space_group_IT_number           15
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
Al1 Al 8 0.3347(11) 0.005(6) 0.0189(11) 1 0.2(6)
O01 O 8 0.4122(13) 0.047(8) -0.0192(12) 1 0.2(6)
O02 O 8 0.254(2) 0.041(13) 0.2522(11) 0.77(2) 0.2(12)
O03 O 8 0.4903(17) 0.685(5) 0.0108(15) 1 0.2(12)
O04 O 8 0.274(2) 0.299(10) 0.334(3) 0.60(3) 0.2(12)
P21 P 8 0.3051(9) 0.482(6) 0.4520(7) 1 1.0(3)
O21 O 8 0.309(2) 0.192(11) 0.4709(18) 1 1.0(3)
O22 O 8 0.2430(19) 0.509(12) 0.4424(13) 1 1.0(3)
O23 O 8 0.3105(15) 0.692(10) 0.4906(18) 1 1.0(3)
O13 O 8 0.2863(17) 0.564(8) 0.1107(16) 1 1.0(3)
O11 O 8 0.3564(18) 0.213(8) 0.0671(13) 1 1.0(3)
O12 O 8 0.3682(16) 0.710(8) 0.0439(15) 1 1.0(3)
P11 P 8 0.3482(7) 0.508(5) 0.0846(7) 1 1.0(3)
C01 C 8 0.47111(14) 0.610(3) 0.252988(15) 1 1.0(3)
C24 C 8 0.3612(6) 0.502(3) 0.3955(6) 1 1.0(3)
C25 C 8 0.3562(6) 0.336(3) 0.3568(4) 1 1.0(3)
C26 C 8 0.3919(4) 0.371(3) 0.3106(4) 1 1.0(3)
C21 C 8 0.4325(3) 0.572(3) 0.3031(4) 1 1.0(3)
C22 C 8 0.4374(3) 0.738(3) 0.3417(4) 1 1.0(3)
C23 C 8 0.4018(4) 0.703(3) 0.3879(6) 1 1.0(3)
C11 C 8 0.4417(3) 0.576(3) 0.2107(3) 1 1.0(3)
C12 C 8 0.4672(2) 0.425(3) 0.1701(4) 1 1.0(3)
C13 C 8 0.4400(3) 0.394(3) 0.1310(5) 1 1.0(3)
C14 C 8 0.3873(5) 0.513(3) 0.1326(5) 1 1.0(3)
C15 C 8 0.3618(6) 0.664(3) 0.1733(3) 1 1.0(3)
C16 C 8 0.3889(5) 0.695(3) 0.2123(3) 1 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 O11 1.87(5) 1_555 1_555
Al1 O23 1.88(6) 1_555 3_564
Al1 O21 1.88(6) 1_555 3_554
Al1 O12 1.90(5) 1_555 1_545
Al1 O22 1.94(5) 1_555 6_545
Al1 O01 1.94(4) 1_555 1_555
Al1 P11 3.18(4) 1_555 1_545
O01 Al1 1.94(4) 1_555 1_555
O01 O12 2.52(5) 1_555 1_545
O01 O11 2.62(5) 1_555 1_555
O01 O23 2.73(5) 1_555 3_564
O01 O03 2.76(5) 1_555 4_665
O01 O21 2.83(6) 1_555 3_554
O01 O03 2.87(5) 1_555 1_545
O01 C23 2.94(4) 1_555 3_564
O02 O02 2.552(14) 1_555 6_555
O02 O02 2.552(14) 1_555 6_545
O02 O04 2.76(8) 1_555 1_555
O02 O04 2.90(8) 1_555 6_545
O02 C15 3.14(4) 1_555 6_545
O03 O03 2.00(5) 1_555 4_665
O03 O01 2.76(5) 1_555 4_665
O03 O12 2.87(5) 1_555 1_555
O03 O01 2.87(5) 1_555 1_565
O04 O13 2.21(6) 1_555 6_545
O04 C25 2.21(6) 1_555 1_555
O04 O02 2.76(8) 1_555 1_555
O04 C26 2.79(5) 1_555 1_555
O04 O02 2.90(8) 1_555 6_555
O04 O22 3.13(7) 1_555 1_555
O04 C24 3.16(6) 1_555 1_555
P21 O23 1.54(6) 1_555 1_555
P21 O22 1.58(5) 1_555 1_555
P21 O21 1.58(6) 1_555 1_555
P21 C24 1.837(18) 1_555 1_555
P21 C25 2.77(2) 1_555 1_555
P21 C23 2.83(2) 1_555 1_555
O21 P21 1.58(6) 1_555 1_555
O21 Al1 1.88(6) 1_555 3_555
O21 O22 2.50(7) 1_555 1_555
O21 O23 2.60(7) 1_555 1_555
O21 O23 2.60(7) 1_555 1_545
O21 O22 2.67(6) 1_555 8_556
O21 C24 2.71(5) 1_555 1_555
O21 O12 2.77(7) 1_555 3_565
O21 O01 2.83(6) 1_555 3_555
O21 O21 2.98(8) 1_555 8_556
O22 P21 1.58(5) 1_555 1_555
O22 Al1 1.94(5) 1_555 6_555
O22 O23 2.50(7) 1_555 1_555
O22 O21 2.50(7) 1_555 1_555
O22 O23 2.53(6) 1_555 8_566
O22 O11 2.66(6) 1_555 6_555
O22 O21 2.67(6) 1_555 8_556
O22 C24 2.85(4) 1_555 1_555
O22 O13 2.87(7) 1_555 6_545
O22 O12 3.02(6) 1_555 6_545
O22 O04 3.13(7) 1_555 1_555
O23 P21 1.54(6) 1_555 1_555
O23 Al1 1.88(6) 1_555 3_565
O23 O22 2.50(7) 1_555 1_555
O23 O22 2.53(6) 1_555 8_566
O23 O21 2.60(7) 1_555 1_555
O23 O21 2.60(7) 1_555 1_565
O23 O11 2.65(6) 1_555 3_565
O23 O01 2.73(5) 1_555 3_565
O23 C24 2.84(5) 1_555 1_555
O23 O23 2.89(7) 1_555 8_566
O23 O12 3.03(6) 1_555 3_565
O23 P11 3.12(5) 1_555 3_565
O13 P11 1.53(4) 1_555 1_555
O13 O04 2.21(6) 1_555 6_555
O13 O12 2.51(5) 1_555 1_555
O13 O11 2.57(5) 1_555 1_555
O13 C14 2.64(4) 1_555 1_555
O13 C15 2.82(4) 1_555 1_555
O13 O22 2.87(7) 1_555 6_555
O11 P11 1.57(5) 1_555 1_555
O11 Al1 1.87(5) 1_555 1_555
O11 O13 2.57(5) 1_555 1_555
O11 O12 2.61(6) 1_555 1_555
O11 C14 2.61(4) 1_555 1_555
O11 O01 2.62(5) 1_555 1_555
O11 O12 2.63(6) 1_555 1_545
O11 O23 2.65(6) 1_555 3_564
O11 O22 2.66(6) 1_555 6_545
O11 C13 3.10(4) 1_555 1_555
O12 P11 1.53(4) 1_555 1_555
O12 Al1 1.90(5) 1_555 1_565
O12 O13 2.51(5) 1_555 1_555
O12 O01 2.52(5) 1_555 1_565
O12 O11 2.61(6) 1_555 1_555
O12 O11 2.63(6) 1_555 1_565
O12 O21 2.77(7) 1_555 3_564
O12 C14 2.80(4) 1_555 1_555
O12 O03 2.87(5) 1_555 1_555
O12 O22 3.02(6) 1_555 6_555
O12 O23 3.03(6) 1_555 3_564
P11 O12 1.53(4) 1_555 1_555
P11 O13 1.53(4) 1_555 1_555
P11 O11 1.57(5) 1_555 1_555
P11 C14 1.80(2) 1_555 1_555
P11 C15 2.68(2) 1_555 1_555
P11 C13 2.85(2) 1_555 1_555
P11 O23 3.12(5) 1_555 3_564
P11 Al1 3.18(4) 1_555 1_565
C01 C01 1.35794 1_555 2_655
C01 C21 1.51004 1_555 1_555
C01 C11 1.51011 1_555 1_555
C01 C21 2.49896 1_555 2_655
C01 C22 2.51499 1_555 1_555
C01 C26 2.51501 1_555 1_555
C01 C16 2.51506 1_555 1_555
C01 C12 2.51513 1_555 1_555
C01 C11 2.51882 1_555 2_655
C01 C12 3.00722 1_555 2_655
C01 C22 3.11132 1_555 2_655
C24 C23 1.39316 1_555 1_555
C24 C25 1.39330 1_555 1_555
C24 P21 1.837(18) 1_555 1_555
C24 C22 2.41303 1_555 1_555
C24 C26 2.41322 1_555 1_555
C24 O21 2.71(5) 1_555 1_555
C24 C21 2.78636 1_555 1_555
C24 O23 2.84(5) 1_555 1_555
C24 O22 2.85(4) 1_555 1_555
C24 O04 3.16(6) 1_555 1_555
C25 C26 1.39329 1_555 1_555
C25 C24 1.39330 1_555 1_555
C25 O04 2.21(6) 1_555 1_555
C25 C21 2.41320 1_555 1_555
C25 C23 2.41330 1_555 1_555
C25 P21 2.77(2) 1_555 1_555
C25 C22 2.78653 1_555 1_555
C26 C25 1.39329 1_555 1_555
C26 C21 1.39336 1_555 1_555
C26 C24 2.41322 1_555 1_555
C26 C22 2.41330 1_555 1_555
C26 C01 2.51501 1_555 1_555
C26 C23 2.78673 1_555 1_555
C26 O04 2.79(5) 1_555 1_555
C26 C11 2.96824 1_555 1_555
C21 C22 1.39321 1_555 1_555
C21 C26 1.39336 1_555 1_555
C21 C01 1.51004 1_555 1_555
C21 C25 2.41320 1_555 1_555
C21 C23 2.41323 1_555 1_555
C21 C01 2.49896 1_555 2_655
C21 C11 2.53626 1_555 1_555
C21 C12 2.77064 1_555 2_655
C21 C24 2.78636 1_555 1_555
C21 C11 2.95632 1_555 2_655
C21 C16 3.00568 1_555 1_555
C22 C21 1.39321 1_555 1_555
C22 C23 1.39329 1_555 1_555
C22 C24 2.41303 1_555 1_555
C22 C26 2.41330 1_555 1_555
C22 C01 2.51499 1_555 1_555
C22 C12 2.74222 1_555 2_655
C22 C25 2.78653 1_555 1_555
C22 C11 3.05996 1_555 2_655
C22 C01 3.11132 1_555 2_655
C23 C24 1.39316 1_555 1_555
C23 C22 1.39329 1_555 1_555
C23 C21 2.41323 1_555 1_555
C23 C25 2.41330 1_555 1_555
C23 C26 2.78673 1_555 1_555
C23 P21 2.83(2) 1_555 1_555
C23 O01 2.94(4) 1_555 3_565
C11 C16 1.39326 1_555 1_555
C11 C12 1.39331 1_555 1_555
C11 C01 1.51011 1_555 1_555
C11 C13 2.41307 1_555 1_555
C11 C15 2.41322 1_555 1_555
C11 C01 2.51882 1_555 2_655
C11 C21 2.53626 1_555 1_555
C11 C14 2.78638 1_555 1_555
C11 C21 2.95632 1_555 2_655
C11 C26 2.96824 1_555 1_555
C11 C22 3.05996 1_555 2_655
C12 C13 1.39307 1_555 1_555
C12 C11 1.39331 1_555 1_555
C12 C14 2.41305 1_555 1_555
C12 C16 2.41323 1_555 1_555
C12 C01 2.51513 1_555 1_555
C12 C22 2.74222 1_555 2_655
C12 C21 2.77064 1_555 2_655
C12 C15 2.78650 1_555 1_555
C12 C01 3.00722 1_555 2_655
C13 C12 1.39307 1_555 1_555
C13 C14 1.39326 1_555 1_555
C13 C11 2.41307 1_555 1_555
C13 C15 2.41314 1_555 1_555
C13 C16 2.78645 1_555 1_555
C13 P11 2.85(2) 1_555 1_555
C13 O11 3.10(4) 1_555 1_555
C14 C15 1.39311 1_555 1_555
C14 C13 1.39326 1_555 1_555
C14 P11 1.80(2) 1_555 1_555
C14 C12 2.41305 1_555 1_555
C14 C16 2.41307 1_555 1_555
C14 O11 2.61(4) 1_555 1_555
C14 O13 2.64(4) 1_555 1_555
C14 C11 2.78638 1_555 1_555
C14 O12 2.80(4) 1_555 1_555
C15 C14 1.39311 1_555 1_555
C15 C16 1.39331 1_555 1_555
C15 C13 2.41314 1_555 1_555
C15 C11 2.41322 1_555 1_555
C15 P11 2.68(2) 1_555 1_555
C15 C12 2.78650 1_555 1_555
C15 O13 2.82(4) 1_555 1_555
C15 O02 3.14(4) 1_555 6_555
C16 C11 1.39326 1_555 1_555
C16 C15 1.39331 1_555 1_555
C16 C14 2.41307 1_555 1_555
C16 C12 2.41323 1_555 1_555
C16 C01 2.51506 1_555 1_555
C16 C13 2.78645 1_555 1_555
C16 C21 3.00568 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
O23 Al1 O11 90(2) 3_564 1_555 1_555
O21 Al1 O23 88(3) 3_554 1_555 3_564
O21 Al1 O11 176(2) 3_554 1_555 1_555
O12 Al1 O21 94(2) 1_545 1_555 3_554
O12 Al1 O23 173(2) 1_545 1_555 3_564
O12 Al1 O11 89(2) 1_545 1_555 1_555
O22 Al1 O12 104(2) 6_545 1_555 1_545
O22 Al1 O21 89(2) 6_545 1_555 3_554
O22 Al1 O23 83(2) 6_545 1_555 3_564
O22 Al1 O11 89(2) 6_545 1_555 1_555
O01 Al1 O22 173(3) 1_555 1_555 6_545
O01 Al1 O12 81.9(19) 1_555 1_555 1_545
O01 Al1 O21 95(2) 1_555 1_555 3_554
O01 Al1 O23 91(2) 1_555 1_555 3_564
O01 Al1 O11 87.0(19) 1_555 1_555 1_555
P11 Al1 O01 101.5(16) 1_545 1_555 1_555
P11 Al1 O22 83.9(18) 1_545 1_555 6_545
P11 Al1 O12 19.7(11) 1_545 1_555 1_545
P11 Al1 O21 94.5(19) 1_545 1_555 3_554
P11 Al1 O23 166.7(16) 1_545 1_555 3_564
P11 Al1 O11 87.5(17) 1_545 1_555 1_555
O12 O01 Al1 48.4(14) 1_545 1_555 1_555
O11 O01 O12 61.6(14) 1_555 1_555 1_545
O11 O01 Al1 45.4(14) 1_555 1_555 1_555
O23 O01 O11 59.2(15) 3_564 1_555 1_555
O23 O01 O12 91.8(15) 3_564 1_555 1_545
O23 O01 Al1 43.4(14) 3_564 1_555 1_555
O03 O01 O23 120.3(19) 4_665 1_555 3_564
O03 O01 O11 92.0(17) 4_665 1_555 1_555
O03 O01 O12 120.6(18) 4_665 1_555 1_545
O03 O01 Al1 137(2) 4_665 1_555 1_555
O21 O01 O03 176(2) 3_554 1_555 4_665
O21 O01 O23 55.8(16) 3_554 1_555 3_564
O21 O01 O11 86.9(15) 3_554 1_555 1_555
O21 O01 O12 62.2(16) 3_554 1_555 1_545
O21 O01 Al1 41.5(15) 3_554 1_555 1_555
O03 O01 O21 113.2(19) 1_545 1_555 3_554
O03 O01 O03 70.9(12) 1_545 1_555 4_665
O03 O01 O23 154.6(17) 1_545 1_555 3_564
O03 O01 O11 99.9(16) 1_545 1_555 1_555
O03 O01 O12 64.0(14) 1_545 1_555 1_545
O03 O01 Al1 112.0(19) 1_545 1_555 1_555
C23 O01 O03 135.9(13) 3_564 1_555 1_545
C23 O01 O21 81.7(14) 3_564 1_555 3_554
C23 O01 O03 95.6(13) 3_564 1_555 4_665
C23 O01 O23 68.6(13) 3_564 1_555 3_564
C23 O01 O11 123.0(17) 3_564 1_555 1_555
C23 O01 O12 143.7(17) 3_564 1_555 1_545
C23 O01 Al1 106.0(16) 3_564 1_555 1_555
O02 O02 O02 169(5) 6_545 1_555 6_555
O04 O02 O02 123(2) 1_555 1_555 6_545
O04 O02 O02 66(2) 1_555 1_555 6_555
O04 O02 O04 176(2) 6_545 1_555 1_555
O04 O02 O02 60(2) 6_545 1_555 6_545
O04 O02 O02 110(3) 6_545 1_555 6_555
C15 O02 O04 107.8(18) 6_545 1_555 6_545
C15 O02 O04 69.1(13) 6_545 1_555 1_555
C15 O02 O02 100(2) 6_545 1_555 6_545
C15 O02 O02 77(2) 6_545 1_555 6_555
O01 O03 O03 110(3) 4_665 1_555 4_665
O12 O03 O01 140.6(16) 1_555 1_555 4_665
O12 O03 O03 107(3) 1_555 1_555 4_665
O01 O03 O12 51.9(12) 1_565 1_555 1_555
O01 O03 O01 109.1(12) 1_565 1_555 4_665
O01 O03 O03 130(3) 1_565 1_555 4_665
C25 O04 O13 109(3) 1_555 1_555 6_545
O02 O04 C25 127(2) 1_555 1_555 1_555
O02 O04 O13 97(2) 1_555 1_555 6_545
C26 O04 O02 102(2) 1_555 1_555 1_555
C26 O04 C25 29.5(7) 1_555 1_555 1_555
C26 O04 O13 135(3) 1_555 1_555 6_545
O02 O04 C26 98.7(19) 6_555 1_555 1_555
O02 O04 O02 53.5(12) 6_555 1_555 1_555
O02 O04 C25 125(2) 6_555 1_555 1_555
O02 O04 O13 125(3) 6_555 1_555 6_545
O22 O04 O02 127(2) 1_555 1_555 6_555
O22 O04 C26 101(2) 1_555 1_555 1_555
O22 O04 O02 156(2) 1_555 1_555 1_555
O22 O04 C25 74(2) 1_555 1_555 1_555
O22 O04 O13 62(2) 1_555 1_555 6_545
C24 O04 O22 53.9(14) 1_555 1_555 1_555
C24 O04 O02 127(2) 1_555 1_555 6_555
C24 O04 C26 47.4(10) 1_555 1_555 1_555
C24 O04 O02 149(2) 1_555 1_555 1_555
C24 O04 C25 22.4(7) 1_555 1_555 1_555
C24 O04 O13 102(3) 1_555 1_555 6_545
O22 P21 O23 107(3) 1_555 1_555 1_555
O21 P21 O22 105(3) 1_555 1_555 1_555
O21 P21 O23 113(3) 1_555 1_555 1_555
C24 P21 O21 105(2) 1_555 1_555 1_555
C24 P21 O22 113.1(17) 1_555 1_555 1_555
C24 P21 O23 114(2) 1_555 1_555 1_555
C25 P21 C24 26.5(4) 1_555 1_555 1_555
C25 P21 O21 91(2) 1_555 1_555 1_555
C25 P21 O22 95.6(16) 1_555 1_555 1_555
C25 P21 O23 140.3(19) 1_555 1_555 1_555
C23 P21 C25 51.1(3) 1_555 1_555 1_555
C23 P21 C24 24.8(4) 1_555 1_555 1_555
C23 P21 O21 119.0(19) 1_555 1_555 1_555
C23 P21 O22 122.3(19) 1_555 1_555 1_555
C23 P21 O23 89.3(17) 1_555 1_555 1_555
Al1 O21 P21 142(3) 3_555 1_555 1_555
O22 O21 Al1 154(3) 1_555 1_555 3_555
O22 O21 P21 37.5(18) 1_555 1_555 1_555
O23 O21 O22 58.6(19) 1_555 1_555 1_555
O23 O21 Al1 110(3) 1_555 1_555 3_555
O23 O21 P21 32.9(18) 1_555 1_555 1_555
O23 O21 O23 155(3) 1_545 1_555 1_555
O23 O21 O22 138(3) 1_545 1_555 1_555
O23 O21 Al1 46.2(18) 1_545 1_555 3_555
O23 O21 P21 172(4) 1_545 1_555 1_555
O22 O21 O23 57.4(18) 8_556 1_555 1_545
O22 O21 O23 102(2) 8_556 1_555 1_555
O22 O21 O22 109.5(19) 8_556 1_555 1_555
O22 O21 Al1 46.6(16) 8_556 1_555 3_555
O22 O21 P21 128(3) 8_556 1_555 1_555
C24 O21 O22 166(2) 1_555 1_555 8_556
C24 O21 O23 135(2) 1_555 1_555 1_545
C24 O21 O23 64.5(15) 1_555 1_555 1_555
C24 O21 O22 66.2(16) 1_555 1_555 1_555
C24 O21 Al1 134(2) 1_555 1_555 3_555
C24 O21 P21 41.0(13) 1_555 1_555 1_555
O12 O21 C24 103.9(18) 3_565 1_555 1_555
O12 O21 O22 67.3(17) 3_565 1_555 8_556
O12 O21 O23 89(2) 3_565 1_555 1_545
O12 O21 O23 68.5(18) 3_565 1_555 1_555
O12 O21 O22 125(2) 3_565 1_555 1_555
O12 O21 Al1 43.1(17) 3_565 1_555 3_555
O12 O21 P21 99(3) 3_565 1_555 1_555
O01 O21 O12 53.4(14) 3_555 1_555 3_565
O01 O21 C24 93.2(15) 3_555 1_555 1_555
O01 O21 O22 90(2) 3_555 1_555 8_556
O01 O21 O23 60.3(16) 3_555 1_555 1_545
O01 O21 O23 110(2) 3_555 1_555 1_555
O01 O21 O22 159(2) 3_555 1_555 1_555
O01 O21 Al1 43.1(14) 3_555 1_555 3_555
O01 O21 P21 123(3) 3_555 1_555 1_555
O21 O21 O01 141(3) 8_556 1_555 3_555
O21 O21 O12 98(2) 8_556 1_555 3_565
O21 O21 C24 122(3) 8_556 1_555 1_555
O21 O21 O22 52.2(18) 8_556 1_555 8_556
O21 O21 O23 98(2) 8_556 1_555 1_545
O21 O21 O23 75(2) 8_556 1_555 1_555
O21 O21 O22 57.4(19) 8_556 1_555 1_555
O21 O21 Al1 98(3) 8_556 1_555 3_555
O21 O21 P21 83(3) 8_556 1_555 1_555
Al1 O22 P21 137(3) 6_555 1_555 1_555
O23 O22 Al1 111(2) 1_555 1_555 6_555
O23 O22 P21 36.2(17) 1_555 1_555 1_555
O21 O22 O23 63(2) 1_555 1_555 1_555
O21 O22 Al1 114(2) 1_555 1_555 6_555
O21 O22 P21 38(2) 1_555 1_555 1_555
O23 O22 O21 114(2) 8_566 1_555 1_555
O23 O22 O23 70.3(17) 8_566 1_555 1_555
O23 O22 Al1 47.5(15) 8_566 1_555 6_555
O23 O22 P21 106(2) 8_566 1_555 1_555
O11 O22 O23 61.2(17) 6_555 1_555 8_566
O11 O22 O21 157(2) 6_555 1_555 1_555
O11 O22 O23 127(2) 6_555 1_555 1_555
O11 O22 Al1 44.6(15) 6_555 1_555 6_555
O11 O22 P21 162(3) 6_555 1_555 1_555
O21 O22 O11 89.4(17) 8_556 1_555 6_555
O21 O22 O23 60.0(17) 8_556 1_555 8_566
O21 O22 O21 70.5(19) 8_556 1_555 1_555
O21 O22 O23 83.2(19) 8_556 1_555 1_555
O21 O22 Al1 44.9(16) 8_556 1_555 6_555
O21 O22 P21 95(2) 8_556 1_555 1_555
C24 O22 O21 129(2) 1_555 1_555 8_556
C24 O22 O11 141.3(18) 1_555 1_555 6_555
C24 O22 O23 130(2) 1_555 1_555 8_566
C24 O22 O21 60.4(14) 1_555 1_555 1_555
C24 O22 O23 63.6(14) 1_555 1_555 1_555
C24 O22 Al1 174(3) 1_555 1_555 6_555
C24 O22 P21 36.4(11) 1_555 1_555 1_555
O13 O22 C24 94.7(15) 6_545 1_555 1_555
O13 O22 O21 93(2) 6_545 1_555 8_556
O13 O22 O11 86.1(18) 6_545 1_555 6_555
O13 O22 O23 135(2) 6_545 1_555 8_566
O13 O22 O21 84(2) 6_545 1_555 1_555
O13 O22 O23 146(2) 6_545 1_555 1_555
O13 O22 Al1 88(2) 6_545 1_555 6_555
O13 O22 P21 111(3) 6_545 1_555 1_555
O12 O22 O13 50.3(13) 6_545 1_555 6_545
O12 O22 C24 144(2) 6_545 1_555 1_555
O12 O22 O21 58.0(16) 6_545 1_555 8_556
O12 O22 O11 54.9(14) 6_545 1_555 6_555
O12 O22 O23 85.3(16) 6_545 1_555 8_566
O12 O22 O21 104(2) 6_545 1_555 1_555
O12 O22 O23 140.9(19) 6_545 1_555 1_555
O12 O22 Al1 37.8(15) 6_545 1_555 6_555
O12 O22 P21 141(3) 6_545 1_555 1_555
O04 O22 O12 88.0(17) 1_555 1_555 6_545
O04 O22 O13 42.9(13) 1_555 1_555 6_545
O04 O22 C24 63.4(12) 1_555 1_555 1_555
O04 O22 O21 135(2) 1_555 1_555 8_556
O04 O22 O11 93.7(18) 1_555 1_555 6_555
O04 O22 O23 153(2) 1_555 1_555 8_566
O04 O22 O21 93(2) 1_555 1_555 1_555
O04 O22 O23 127(2) 1_555 1_555 1_555
O04 O22 Al1 122(2) 1_555 1_555 6_555
O04 O22 P21 96(2) 1_555 1_555 1_555
Al1 O23 P21 160(3) 3_565 1_555 1_555
O22 O23 Al1 146(3) 1_555 1_555 3_565
O22 O23 P21 37.2(17) 1_555 1_555 1_555
O22 O23 O22 109.7(17) 8_566 1_555 1_555
O22 O23 Al1 49.5(17) 8_566 1_555 3_565
O22 O23 P21 146(2) 8_566 1_555 1_555
O21 O23 O22 136(2) 1_555 1_555 8_566
O21 O23 O22 59(2) 1_555 1_555 1_555
O21 O23 Al1 156(3) 1_555 1_555 3_565
O21 O23 P21 33.9(19) 1_555 1_555 1_555
O21 O23 O21 155(3) 1_565 1_555 1_555
O21 O23 O22 62.6(19) 1_565 1_555 8_566
O21 O23 O22 102(2) 1_565 1_555 1_555
O21 O23 Al1 46.3(19) 1_565 1_555 3_565
O21 O23 P21 121(3) 1_565 1_555 1_555
O11 O23 O21 91(2) 3_565 1_555 1_565
O11 O23 O21 112(2) 3_565 1_555 1_555
O11 O23 O22 61.9(17) 3_565 1_555 8_566
O11 O23 O22 159(2) 3_565 1_555 1_555
O11 O23 Al1 45.0(17) 3_565 1_555 3_565
O11 O23 P21 143(3) 3_565 1_555 1_555
O01 O23 O11 58.3(14) 3_565 1_555 3_565
O01 O23 O21 63.9(17) 3_565 1_555 1_565
O01 O23 O21 120.6(19) 3_565 1_555 1_555
O01 O23 O22 95(2) 3_565 1_555 8_566
O01 O23 O22 143(2) 3_565 1_555 1_555
O01 O23 Al1 45.2(13) 3_565 1_555 3_565
O01 O23 P21 118(2) 3_565 1_555 1_555
C24 O23 O01 83.1(12) 1_555 1_555 3_565
C24 O23 O11 130.3(16) 1_555 1_555 3_565
C24 O23 O21 99.1(18) 1_555 1_555 1_565
C24 O23 O21 59.6(14) 1_555 1_555 1_555
C24 O23 O22 160(2) 1_555 1_555 8_566
C24 O23 O22 64.2(14) 1_555 1_555 1_555
C24 O23 Al1 124.3(19) 1_555 1_555 3_565
C24 O23 P21 36.3(12) 1_555 1_555 1_555
O23 O23 C24 117(3) 8_566 1_555 1_555
O23 O23 O01 139(3) 8_566 1_555 3_565
O23 O23 O11 113(2) 8_566 1_555 3_565
O23 O23 O21 77(2) 8_566 1_555 1_565
O23 O23 O21 100(2) 8_566 1_555 1_555
O23 O23 O22 54.3(18) 8_566 1_555 8_566
O23 O23 O22 55.4(18) 8_566 1_555 1_555
O23 O23 Al1 98(3) 8_566 1_555 3_565
O23 O23 P21 92(3) 8_566 1_555 1_555
O12 O23 O23 127(2) 3_565 1_555 8_566
O12 O23 C24 94.7(14) 3_565 1_555 1_555
O12 O23 O01 83.4(15) 3_565 1_555 3_565
O12 O23 O11 54.2(15) 3_565 1_555 3_565
O12 O23 O21 142(2) 3_565 1_555 1_565
O12 O23 O21 58.4(17) 3_565 1_555 1_555
O12 O23 O22 105(2) 3_565 1_555 8_566
O12 O23 O22 116(2) 3_565 1_555 1_555
O12 O23 Al1 98(2) 3_565 1_555 3_565
O12 O23 P21 90(2) 3_565 1_555 1_555
P11 O23 O12 28.8(10) 3_565 1_555 3_565
P11 O23 O23 112(2) 3_565 1_555 8_566
P11 O23 C24 122.2(15) 3_565 1_555 1_555
P11 O23 O01 80.1(14) 3_565 1_555 3_565
P11 O23 O11 30.3(11) 3_565 1_555 3_565
P11 O23 O21 121(2) 3_565 1_555 1_565
P11 O23 O21 83.2(18) 3_565 1_555 1_555
P11 O23 O22 76.6(17) 3_565 1_555 8_566
P11 O23 O22 132(2) 3_565 1_555 1_555
P11 O23 Al1 75.1(19) 3_565 1_555 3_565
P11 O23 P21 117(3) 3_565 1_555 1_555
O04 O13 P11 148(3) 6_555 1_555 1_555
O12 O13 O04 130(2) 1_555 1_555 6_555
O12 O13 P11 35.0(15) 1_555 1_555 1_555
O11 O13 O12 61.8(15) 1_555 1_555 1_555
O11 O13 O04 164(3) 1_555 1_555 6_555
O11 O13 P11 34.7(15) 1_555 1_555 1_555
C14 O13 O11 60.1(13) 1_555 1_555 1_555
C14 O13 O12 65.9(13) 1_555 1_555 1_555
C14 O13 O04 112(2) 1_555 1_555 6_555
C14 O13 P11 41.3(14) 1_555 1_555 1_555
C15 O13 C14 29.4(5) 1_555 1_555 1_555
C15 O13 O11 88.6(16) 1_555 1_555 1_555
C15 O13 O12 84.4(15) 1_555 1_555 1_555
C15 O13 O04 83(2) 1_555 1_555 6_555
C15 O13 P11 69.1(17) 1_555 1_555 1_555
O22 O13 C15 116.1(17) 6_555 1_555 1_555
O22 O13 C14 122.4(17) 6_555 1_555 1_555
O22 O13 O11 120.7(18) 6_555 1_555 1_555
O22 O13 O12 67.8(15) 6_555 1_555 1_555
O22 O13 O04 75(2) 6_555 1_555 6_555
O22 O13 P11 103(2) 6_555 1_555 1_555
Al1 O11 P11 136(3) 1_555 1_555 1_555
O13 O11 Al1 119(2) 1_555 1_555 1_555
O13 O11 P11 33.6(13) 1_555 1_555 1_555
O12 O11 O13 57.9(14) 1_555 1_555 1_555
O12 O11 Al1 114(2) 1_555 1_555 1_555
O12 O11 P11 32.3(14) 1_555 1_555 1_555
C14 O11 O12 64.9(13) 1_555 1_555 1_555
C14 O11 O13 61.2(13) 1_555 1_555 1_555
C14 O11 Al1 179(2) 1_555 1_555 1_555
C14 O11 P11 42.5(13) 1_555 1_555 1_555
O01 O11 C14 131.7(18) 1_555 1_555 1_555
O01 O11 O12 94.5(16) 1_555 1_555 1_555
O01 O11 O13 144(2) 1_555 1_555 1_555
O01 O11 Al1 47.6(13) 1_555 1_555 1_555
O01 O11 P11 126(2) 1_555 1_555 1_555
O12 O11 O01 57.2(14) 1_545 1_555 1_555
O12 O11 C14 135.0(19) 1_545 1_555 1_555
O12 O11 O12 151(2) 1_545 1_555 1_555
O12 O11 O13 144(2) 1_545 1_555 1_555
O12 O11 Al1 46.1(16) 1_545 1_555 1_555
O12 O11 P11 176(2) 1_545 1_555 1_555
O23 O11 O12 91.2(19) 3_564 1_555 1_545
O23 O11 O01 62.5(14) 3_564 1_555 1_555
O23 O11 C14 133(2) 3_564 1_555 1_555
O23 O11 O12 70.4(17) 3_564 1_555 1_555
O23 O11 O13 84.9(19) 3_564 1_555 1_555
O23 O11 Al1 45.3(17) 3_564 1_555 1_555
O23 O11 P11 92(2) 3_564 1_555 1_555
O22 O11 O23 56.9(15) 6_545 1_555 3_564
O22 O11 O12 69.4(17) 6_545 1_555 1_545
O22 O11 O01 94.1(17) 6_545 1_555 1_555
O22 O11 C14 133.9(16) 6_545 1_555 1_555
O22 O11 O12 114(2) 6_545 1_555 1_555
O22 O11 O13 79.1(18) 6_545 1_555 1_555
O22 O11 Al1 46.7(15) 6_545 1_555 1_555
O22 O11 P11 110(2) 6_545 1_555 1_555
C13 O11 O22 151.3(15) 1_555 1_555 6_545
C13 O11 O23 147.5(18) 1_555 1_555 3_564
C13 O11 O12 112.4(17) 1_555 1_555 1_545
C13 O11 O01 111.1(16) 1_555 1_555 1_555
C13 O11 C14 26.5(4) 1_555 1_555 1_555
C13 O11 O12 78.9(14) 1_555 1_555 1_555
C13 O11 O13 87.7(15) 1_555 1_555 1_555
C13 O11 Al1 154(2) 1_555 1_555 1_555
C13 O11 P11 66.0(16) 1_555 1_555 1_555
Al1 O12 P11 136(2) 1_565 1_555 1_555
O13 O12 Al1 100.4(18) 1_555 1_555 1_565
O13 O12 P11 35.1(14) 1_555 1_555 1_555
O01 O12 O13 150(2) 1_565 1_555 1_555
O01 O12 Al1 49.7(14) 1_565 1_555 1_565
O01 O12 P11 173(2) 1_565 1_555 1_555
O11 O12 O01 147(2) 1_555 1_555 1_565
O11 O12 O13 60.3(15) 1_555 1_555 1_555
O11 O12 Al1 145(2) 1_555 1_555 1_565
O11 O12 P11 33.3(14) 1_555 1_555 1_555
O11 O12 O11 151(2) 1_565 1_555 1_555
O11 O12 O01 61.2(15) 1_565 1_555 1_565
O11 O12 O13 94.6(17) 1_565 1_555 1_555
O11 O12 Al1 45.2(16) 1_565 1_555 1_565
O11 O12 P11 118(2) 1_565 1_555 1_555
O21 O12 O11 87.8(19) 3_564 1_555 1_565
O21 O12 O11 108(2) 3_564 1_555 1_555
O21 O12 O01 64.4(16) 3_564 1_555 1_565
O21 O12 O13 98.9(18) 3_564 1_555 1_555
O21 O12 Al1 42.6(17) 3_564 1_555 1_565
O21 O12 P11 122(2) 3_564 1_555 1_555
C14 O12 O21 157.4(18) 1_555 1_555 3_564
C14 O12 O11 99.2(16) 1_555 1_555 1_565
C14 O12 O11 57.6(12) 1_555 1_555 1_555
C14 O12 O01 137.5(18) 1_555 1_555 1_565
C14 O12 O13 59.3(13) 1_555 1_555 1_555
C14 O12 Al1 140(2) 1_555 1_555 1_565
C14 O12 P11 35.8(13) 1_555 1_555 1_555
O03 O12 C14 85.2(14) 1_555 1_555 1_555
O03 O12 O21 115.0(18) 1_555 1_555 3_564
O03 O12 O11 99.7(16) 1_555 1_555 1_565
O03 O12 O11 94.8(16) 1_555 1_555 1_555
O03 O12 O01 64.1(13) 1_555 1_555 1_565
O03 O12 O13 143(2) 1_555 1_555 1_555
O03 O12 Al1 113.5(18) 1_555 1_555 1_565
O03 O12 P11 110(2) 1_555 1_555 1_555
O22 O12 O03 150.8(19) 6_555 1_555 1_555
O22 O12 C14 112.2(14) 6_555 1_555 1_555
O22 O12 O21 54.7(14) 6_555 1_555 3_564
O22 O12 O11 55.7(16) 6_555 1_555 1_565
O22 O12 O11 114.3(18) 6_555 1_555 1_555
O22 O12 O01 88.3(17) 6_555 1_555 1_565
O22 O12 O13 61.8(14) 6_555 1_555 1_555
O22 O12 Al1 38.6(13) 6_555 1_555 1_565
O22 O12 P11 96.9(18) 6_555 1_555 1_555
O23 O12 O22 85.2(16) 3_564 1_555 6_555
O23 O12 O03 110.7(16) 3_564 1_555 1_555
O23 O12 C14 111.8(16) 3_564 1_555 1_555
O23 O12 O21 53.1(16) 3_564 1_555 3_564
O23 O12 O11 138(2) 3_564 1_555 1_565
O23 O12 O11 55.4(15) 3_564 1_555 1_555
O23 O12 O01 106.4(18) 3_564 1_555 1_565
O23 O12 O13 78.3(16) 3_564 1_555 1_555
O23 O12 Al1 94(2) 3_564 1_555 1_565
O23 O12 P11 79(2) 3_564 1_555 1_555
O13 P11 O12 110(2) 1_555 1_555 1_555
O11 P11 O13 112(2) 1_555 1_555 1_555
O11 P11 O12 114(2) 1_555 1_555 1_555
C14 P11 O11 101.3(19) 1_555 1_555 1_555
C14 P11 O13 105(2) 1_555 1_555 1_555
C14 P11 O12 114(2) 1_555 1_555 1_555
C15 P11 C14 28.3(3) 1_555 1_555 1_555
C15 P11 O11 122.3(18) 1_555 1_555 1_555
C15 P11 O13 78.7(18) 1_555 1_555 1_555
C15 P11 O12 113.7(19) 1_555 1_555 1_555
C13 P11 C15 51.7(4) 1_555 1_555 1_555
C13 P11 C14 23.4(3) 1_555 1_555 1_555
C13 P11 O11 83.7(18) 1_555 1_555 1_555
C13 P11 O13 125.9(19) 1_555 1_555 1_555
C13 P11 O12 109.0(17) 1_555 1_555 1_555
O23 P11 C13 135.3(10) 3_564 1_555 1_555
O23 P11 C15 170.1(10) 3_564 1_555 1_555
O23 P11 C14 157.8(13) 3_564 1_555 1_555
O23 P11 O11 58.0(19) 3_564 1_555 1_555
O23 P11 O13 92(2) 3_564 1_555 1_555
O23 P11 O12 72(2) 3_564 1_555 1_555
Al1 P11 O23 71.9(11) 1_565 1_555 3_564
Al1 P11 C13 127.6(8) 1_565 1_555 1_555
Al1 P11 C15 110.1(9) 1_565 1_555 1_555
Al1 P11 C14 123.6(11) 1_565 1_555 1_555
Al1 P11 O11 126.8(18) 1_565 1_555 1_555
Al1 P11 O13 85.2(18) 1_565 1_555 1_555
Al1 P11 O12 24.8(15) 1_565 1_555 1_555
C21 C01 C01 121.137 1_555 1_555 2_655
C11 C01 C21 114.234 1_555 1_555 1_555
C11 C01 C01 122.772 1_555 1_555 2_655
C21 C01 C11 91.629 2_655 1_555 1_555
C21 C01 C21 149.938 2_655 1_555 1_555
C21 C01 C01 31.146 2_655 1_555 2_655
C22 C01 C21 133.651 1_555 1_555 2_655
C22 C01 C11 133.884 1_555 1_555 1_555
C22 C01 C21 28.668 1_555 1_555 1_555
C22 C01 C01 102.782 1_555 1_555 2_655
C26 C01 C22 57.342 1_555 1_555 1_555
C26 C01 C21 145.947 1_555 1_555 2_655
C26 C01 C11 91.545 1_555 1_555 1_555
C26 C01 C21 28.674 1_555 1_555 1_555
C26 C01 C01 133.333 1_555 1_555 2_655
C16 C01 C26 79.315 1_555 1_555 1_555
C16 C01 C22 106.514 1_555 1_555 1_555
C16 C01 C21 116.054 1_555 1_555 2_655
C16 C01 C11 28.669 1_555 1_555 1_555
C16 C01 C21 93.233 1_555 1_555 1_555
C16 C01 C01 145.285 1_555 1_555 2_655
C12 C01 C16 57.338 1_555 1_555 1_555
C12 C01 C26 103.459 1_555 1_555 1_555
C12 C01 C22 158.779 1_555 1_555 1_555
C12 C01 C21 67.086 1_555 1_555 2_655
C12 C01 C11 28.669 1_555 1_555 1_555
C12 C01 C21 131.599 1_555 1_555 1_555
C12 C01 C01 97.347 1_555 1_555 2_655
C11 C01 C12 122.943 2_655 1_555 1_555
C11 C01 C16 173.127 2_655 1_555 1_555
C11 C01 C26 106.717 2_655 1_555 1_555
C11 C01 C22 74.873 2_655 1_555 1_555
C11 C01 C21 60.722 2_655 1_555 2_655
C11 C01 C11 151.124 2_655 1_555 1_555
C11 C01 C21 90.867 2_655 1_555 1_555
C11 C01 C01 30.272 2_655 1_555 2_655
C12 C01 C11 27.427 2_655 1_555 2_655
C12 C01 C12 131.404 2_655 1_555 1_555
C12 C01 C16 158.442 2_655 1_555 1_555
C12 C01 C26 79.298 2_655 1_555 1_555
C12 C01 C22 58.742 2_655 1_555 1_555
C12 C01 C21 83.739 2_655 1_555 2_655
C12 C01 C11 155.078 2_655 1_555 1_555
C12 C01 C21 66.323 2_655 1_555 1_555
C12 C01 C01 56.047 2_655 1_555 2_655
C22 C01 C12 107.800 2_655 1_555 2_655
C22 C01 C11 82.102 2_655 1_555 2_655
C22 C01 C12 57.164 2_655 1_555 1_555
C22 C01 C16 93.278 2_655 1_555 1_555
C22 C01 C26 159.506 2_655 1_555 1_555
C22 C01 C22 142.886 2_655 1_555 1_555
C22 C01 C21 25.935 2_655 1_555 2_655
C22 C01 C11 73.954 2_655 1_555 1_555
C22 C01 C21 171.202 2_655 1_555 1_555
C22 C01 C01 52.028 2_655 1_555 2_655
C25 C24 C23 120.013 1_555 1_555 1_555
P21 C24 C25 117.5(9) 1_555 1_555 1_555
P21 C24 C23 121.6(9) 1_555 1_555 1_555
C22 C24 P21 150.7(10) 1_555 1_555 1_555
C22 C24 C25 90.006 1_555 1_555 1_555
C22 C24 C23 30.006 1_555 1_555 1_555
C26 C24 C22 60.005 1_555 1_555 1_555
C26 C24 P21 146.7(8) 1_555 1_555 1_555
C26 C24 C25 30.001 1_555 1_555 1_555
C26 C24 C23 90.011 1_555 1_555 1_555
O21 C24 C26 126.3(11) 1_555 1_555 1_555
O21 C24 C22 158.7(11) 1_555 1_555 1_555
O21 C24 P21 34.3(14) 1_555 1_555 1_555
O21 C24 C25 98.4(11) 1_555 1_555 1_555
O21 C24 C23 137.2(11) 1_555 1_555 1_555
C21 C24 O21 151.6(11) 1_555 1_555 1_555
C21 C24 C26 30.004 1_555 1_555 1_555
C21 C24 C22 30.001 1_555 1_555 1_555
C21 C24 P21 170.5(8) 1_555 1_555 1_555
C21 C24 C25 60.006 1_555 1_555 1_555
C21 C24 C23 60.007 1_555 1_555 1_555
O23 C24 C21 150.8(9) 1_555 1_555 1_555
O23 C24 O21 55.9(15) 1_555 1_555 1_555
O23 C24 C26 171.2(9) 1_555 1_555 1_555
O23 C24 C22 121.6(9) 1_555 1_555 1_555
O23 C24 P21 29.7(12) 1_555 1_555 1_555
O23 C24 C25 147.0(8) 1_555 1_555 1_555
O23 C24 C23 92.0(9) 1_555 1_555 1_555
O22 C24 O23 52.1(12) 1_555 1_555 1_555
O22 C24 C21 140.4(8) 1_555 1_555 1_555
O22 C24 O21 53.4(14) 1_555 1_555 1_555
O22 C24 C26 120.9(8) 1_555 1_555 1_555
O22 C24 C22 145.2(11) 1_555 1_555 1_555
O22 C24 P21 30.6(11) 1_555 1_555 1_555
O22 C24 C25 96.9(9) 1_555 1_555 1_555
O22 C24 C23 130.6(11) 1_555 1_555 1_555
O04 C24 O22 62.7(13) 1_555 1_555 1_555
O04 C24 O23 114.7(13) 1_555 1_555 1_555
O04 C24 C21 83.5(10) 1_555 1_555 1_555
O04 C24 O21 88.8(15) 1_555 1_555 1_555
O04 C24 C26 58.4(10) 1_555 1_555 1_555
O04 C24 C22 109.2(10) 1_555 1_555 1_555
O04 C24 P21 89.9(13) 1_555 1_555 1_555
O04 C24 C25 37.3(9) 1_555 1_555 1_555
O04 C24 C23 133.1(10) 1_555 1_555 1_555
C24 C25 C26 119.997 1_555 1_555 1_555
O04 C25 C24 120.3(14) 1_555 1_555 1_555
O04 C25 C26 98.9(16) 1_555 1_555 1_555
C21 C25 O04 118.0(15) 1_555 1_555 1_555
C21 C25 C24 89.991 1_555 1_555 1_555
C21 C25 C26 30.005 1_555 1_555 1_555
C23 C25 C21 59.999 1_555 1_555 1_555
C23 C25 O04 132.2(12) 1_555 1_555 1_555
C23 C25 C24 29.992 1_555 1_555 1_555
C23 C25 C26 90.005 1_555 1_555 1_555
P21 C25 C23 65.7(6) 1_555 1_555 1_555
P21 C25 C21 125.3(6) 1_555 1_555 1_555
P21 C25 O04 93.4(16) 1_555 1_555 1_555
P21 C25 C24 36.0(5) 1_555 1_555 1_555
P21 C25 C26 154.8(6) 1_555 1_555 1_555
C22 C25 P21 95.5(6) 1_555 1_555 1_555
C22 C25 C23 30.001 1_555 1_555 1_555
C22 C25 C21 29.999 1_555 1_555 1_555
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C22 C25 C24 59.993 1_555 1_555 1_555
C22 C25 C26 60.004 1_555 1_555 1_555
C21 C26 C25 119.991 1_555 1_555 1_555
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C24 C26 C25 30.002 1_555 1_555 1_555
C22 C26 C24 59.994 1_555 1_555 1_555
C22 C26 C21 29.996 1_555 1_555 1_555
C22 C26 C25 89.995 1_555 1_555 1_555
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C01 C26 C24 121.322 1_555 1_555 1_555
C01 C26 C21 31.333 1_555 1_555 1_555
C01 C26 C25 151.324 1_555 1_555 1_555
C23 C26 C01 91.327 1_555 1_555 1_555
C23 C26 C22 29.998 1_555 1_555 1_555
C23 C26 C24 29.995 1_555 1_555 1_555
C23 C26 C21 59.994 1_555 1_555 1_555
C23 C26 C25 59.997 1_555 1_555 1_555
O04 C26 C23 98.6(12) 1_555 1_555 1_555
O04 C26 C01 143.2(12) 1_555 1_555 1_555
O04 C26 C22 122.2(11) 1_555 1_555 1_555
O04 C26 C24 74.2(13) 1_555 1_555 1_555
O04 C26 C21 140.5(10) 1_555 1_555 1_555
O04 C26 C25 51.6(14) 1_555 1_555 1_555
C11 C26 O04 116.6(14) 1_555 1_555 1_555
C11 C26 C23 115.464 1_555 1_555 1_555
C11 C26 C01 30.569 1_555 1_555 1_555
C11 C26 C22 86.945 1_555 1_555 1_555
C11 C26 C24 142.936 1_555 1_555 1_555
C11 C26 C21 58.522 1_555 1_555 1_555
C11 C26 C25 162.219 1_555 1_555 1_555
C26 C21 C22 120.005 1_555 1_555 1_555
C01 C21 C26 119.993 1_555 1_555 1_555
C01 C21 C22 120.002 1_555 1_555 1_555
C25 C21 C01 149.997 1_555 1_555 1_555
C25 C21 C26 30.004 1_555 1_555 1_555
C25 C21 C22 90.001 1_555 1_555 1_555
C23 C21 C25 60.002 1_555 1_555 1_555
C23 C21 C01 150.001 1_555 1_555 1_555
C23 C21 C26 90.006 1_555 1_555 1_555
C23 C21 C22 29.999 1_555 1_555 1_555
C01 C21 C23 129.420 2_655 1_555 1_555
C01 C21 C25 153.938 2_655 1_555 1_555
C01 C21 C01 27.718 2_655 1_555 1_555
C01 C21 C26 132.116 2_655 1_555 1_555
C01 C21 C22 102.393 2_655 1_555 1_555
C11 C21 C01 60.026 1_555 1_555 2_655
C11 C21 C23 159.060 1_555 1_555 1_555
C11 C21 C25 121.367 1_555 1_555 1_555
C11 C21 C01 32.884 1_555 1_555 1_555
C11 C21 C26 93.540 1_555 1_555 1_555
C11 C21 C22 141.067 1_555 1_555 1_555
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C12 C21 C01 56.736 2_655 1_555 2_655
C12 C21 C23 84.613 2_655 1_555 1_555
C12 C21 C25 106.438 2_655 1_555 1_555
C12 C21 C01 83.734 2_655 1_555 1_555
C12 C21 C26 112.397 2_655 1_555 1_555
C12 C21 C22 74.233 2_655 1_555 1_555
C24 C21 C12 96.266 1_555 1_555 2_655
C24 C21 C11 147.116 1_555 1_555 1_555
C24 C21 C01 152.283 1_555 1_555 2_655
C24 C21 C23 30.000 1_555 1_555 1_555
C24 C21 C25 30.003 1_555 1_555 1_555
C24 C21 C01 180.000 1_555 1_555 1_555
C24 C21 C26 60.007 1_555 1_555 1_555
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C11 C21 C24 121.580 2_655 1_555 1_555
C11 C21 C12 27.920 2_655 1_555 2_655
C11 C21 C11 90.435 2_655 1_555 1_555
C11 C21 C01 30.704 2_655 1_555 2_655
C11 C21 C23 102.122 2_655 1_555 1_555
C11 C21 C25 134.195 2_655 1_555 1_555
C11 C21 C01 58.420 2_655 1_555 1_555
C11 C21 C26 133.135 2_655 1_555 1_555
C11 C21 C22 80.797 2_655 1_555 1_555
C16 C21 C11 114.873 1_555 1_555 2_655
C16 C21 C24 123.338 1_555 1_555 1_555
C16 C21 C12 139.830 1_555 1_555 2_655
C16 C21 C11 27.485 1_555 1_555 1_555
C16 C21 C01 84.290 1_555 1_555 2_655
C16 C21 C23 132.900 1_555 1_555 1_555
C16 C21 C25 105.731 1_555 1_555 1_555
C16 C21 C01 56.662 1_555 1_555 1_555
C16 C21 C26 85.409 1_555 1_555 1_555
C16 C21 C22 129.009 1_555 1_555 1_555
C23 C22 C21 120.004 1_555 1_555 1_555
C24 C22 C23 30.003 1_555 1_555 1_555
C24 C22 C21 90.001 1_555 1_555 1_555
C26 C22 C24 60.002 1_555 1_555 1_555
C26 C22 C23 90.005 1_555 1_555 1_555
C26 C22 C21 29.999 1_555 1_555 1_555
C01 C22 C26 61.329 1_555 1_555 1_555
C01 C22 C24 121.331 1_555 1_555 1_555
C01 C22 C23 151.334 1_555 1_555 1_555
C01 C22 C21 31.330 1_555 1_555 1_555
C12 C22 C01 69.628 2_655 1_555 1_555
C12 C22 C26 86.604 2_655 1_555 1_555
C12 C22 C24 106.610 2_655 1_555 1_555
C12 C22 C23 111.363 2_655 1_555 1_555
C12 C22 C21 76.495 2_655 1_555 1_555
C25 C22 C12 97.518 1_555 1_555 2_655
C25 C22 C01 91.330 1_555 1_555 1_555
C25 C22 C26 30.001 1_555 1_555 1_555
C25 C22 C24 30.001 1_555 1_555 1_555
C25 C22 C23 60.004 1_555 1_555 1_555
C25 C22 C21 60.000 1_555 1_555 1_555
C11 C22 C25 115.649 2_655 1_555 1_555
C11 C22 C12 27.084 2_655 1_555 2_655
C11 C22 C01 52.620 2_655 1_555 1_555
C11 C22 C26 94.375 2_655 1_555 1_555
C11 C22 C24 132.334 2_655 1_555 1_555
C11 C22 C23 137.187 2_655 1_555 1_555
C11 C22 C21 72.495 2_655 1_555 1_555
C01 C22 C11 28.312 2_655 1_555 2_655
C01 C22 C25 108.347 2_655 1_555 1_555
C01 C22 C12 50.412 2_655 1_555 2_655
C01 C22 C01 25.191 2_655 1_555 1_555
C01 C22 C26 79.845 2_655 1_555 1_555
C01 C22 C24 136.179 2_655 1_555 1_555
C01 C22 C23 159.215 2_655 1_555 1_555
C01 C22 C21 51.672 2_655 1_555 1_555
C22 C23 C24 119.990 1_555 1_555 1_555
C21 C23 C22 29.997 1_555 1_555 1_555
C21 C23 C24 89.993 1_555 1_555 1_555
C25 C23 C21 59.998 1_555 1_555 1_555
C25 C23 C22 89.995 1_555 1_555 1_555
C25 C23 C24 29.995 1_555 1_555 1_555
C26 C23 C25 29.998 1_555 1_555 1_555
C26 C23 C21 30.000 1_555 1_555 1_555
C26 C23 C22 59.997 1_555 1_555 1_555
C26 C23 C24 59.994 1_555 1_555 1_555
P21 C23 C26 93.1(5) 1_555 1_555 1_555
P21 C23 C25 63.3(5) 1_555 1_555 1_555
P21 C23 C21 122.9(5) 1_555 1_555 1_555
P21 C23 C22 152.5(5) 1_555 1_555 1_555
P21 C23 C24 33.6(6) 1_555 1_555 1_555
O01 C23 P21 80.2(8) 3_565 1_555 1_555
O01 C23 C26 168.4(8) 3_565 1_555 1_555
O01 C23 C25 141.4(7) 3_565 1_555 1_555
O01 C23 C21 156.2(6) 3_565 1_555 1_555
O01 C23 C22 127.3(6) 3_565 1_555 1_555
O01 C23 C24 112.0(7) 3_565 1_555 1_555
C12 C11 C16 119.999 1_555 1_555 1_555
C01 C11 C12 120.001 1_555 1_555 1_555
C01 C11 C16 120.000 1_555 1_555 1_555
C13 C11 C01 149.999 1_555 1_555 1_555
C13 C11 C12 29.997 1_555 1_555 1_555
C13 C11 C16 90.002 1_555 1_555 1_555
C15 C11 C13 60.000 1_555 1_555 1_555
C15 C11 C01 150.001 1_555 1_555 1_555
C15 C11 C12 89.997 1_555 1_555 1_555
C15 C11 C16 30.002 1_555 1_555 1_555
C01 C11 C15 165.225 2_655 1_555 1_555
C01 C11 C13 125.234 2_655 1_555 1_555
C01 C11 C01 26.956 2_655 1_555 1_555
C01 C11 C12 96.197 2_655 1_555 1_555
C01 C11 C16 141.575 2_655 1_555 1_555
C21 C11 C01 59.252 1_555 1_555 2_655
C21 C11 C15 122.604 1_555 1_555 1_555
C21 C11 C13 156.314 1_555 1_555 1_555
C21 C11 C01 32.882 1_555 1_555 1_555
C21 C11 C12 138.278 1_555 1_555 1_555
C21 C11 C16 95.361 1_555 1_555 1_555
C14 C11 C21 147.118 1_555 1_555 1_555
C14 C11 C01 153.044 1_555 1_555 2_655
C14 C11 C15 29.998 1_555 1_555 1_555
C14 C11 C13 30.002 1_555 1_555 1_555
C14 C11 C01 179.999 1_555 1_555 1_555
C14 C11 C12 59.999 1_555 1_555 1_555
C14 C11 C16 60.000 1_555 1_555 1_555
C21 C11 C14 122.333 2_655 1_555 1_555
C21 C11 C21 89.558 2_655 1_555 1_555
C21 C11 C01 30.712 2_655 1_555 2_655
C21 C11 C15 145.908 2_655 1_555 1_555
C21 C11 C13 95.635 2_655 1_555 1_555
C21 C11 C01 57.667 2_655 1_555 1_555
C21 C11 C12 68.609 2_655 1_555 1_555
C21 C11 C16 154.101 2_655 1_555 1_555
C26 C11 C21 108.037 1_555 1_555 2_655
C26 C11 C14 122.114 1_555 1_555 1_555
C26 C11 C21 27.939 1_555 1_555 1_555
C26 C11 C01 81.158 1_555 1_555 2_655
C26 C11 C15 106.009 1_555 1_555 1_555
C26 C11 C13 130.166 1_555 1_555 1_555
C26 C11 C01 57.887 1_555 1_555 1_555
C26 C11 C12 125.847 1_555 1_555 1_555
C26 C11 C16 86.906 1_555 1_555 1_555
C22 C11 C26 133.443 2_655 1_555 1_555
C22 C11 C21 26.708 2_655 1_555 2_655
C22 C11 C14 102.266 2_655 1_555 1_555
C22 C11 C21 110.557 2_655 1_555 1_555
C22 C11 C01 52.507 2_655 1_555 2_655
C22 C11 C15 120.103 2_655 1_555 1_555
C22 C11 C13 82.322 2_655 1_555 1_555
C22 C11 C01 77.734 2_655 1_555 1_555
C22 C11 C12 63.649 2_655 1_555 1_555
C22 C11 C16 131.019 2_655 1_555 1_555
C11 C12 C13 120.000 1_555 1_555 1_555
C14 C12 C11 89.998 1_555 1_555 1_555
C14 C12 C13 30.002 1_555 1_555 1_555
C16 C12 C14 59.998 1_555 1_555 1_555
C16 C12 C11 30.000 1_555 1_555 1_555
C16 C12 C13 90.000 1_555 1_555 1_555
C01 C12 C16 61.330 1_555 1_555 1_555
C01 C12 C14 121.328 1_555 1_555 1_555
C01 C12 C11 31.330 1_555 1_555 1_555
C01 C12 C13 151.330 1_555 1_555 1_555
C22 C12 C01 72.424 2_655 1_555 1_555
C22 C12 C16 105.591 2_655 1_555 1_555
C22 C12 C14 124.037 2_655 1_555 1_555
C22 C12 C11 89.267 2_655 1_555 1_555
C22 C12 C13 119.418 2_655 1_555 1_555
C21 C12 C22 29.271 2_655 1_555 2_655
C21 C12 C01 56.178 2_655 1_555 1_555
C21 C12 C16 110.081 2_655 1_555 1_555
C21 C12 C14 152.088 2_655 1_555 1_555
C21 C12 C11 83.471 2_655 1_555 1_555
C21 C12 C13 145.302 2_655 1_555 1_555
C15 C12 C21 135.107 1_555 1_555 2_655
C15 C12 C22 118.576 1_555 1_555 2_655
C15 C12 C01 91.331 1_555 1_555 1_555
C15 C12 C16 30.002 1_555 1_555 1_555
C15 C12 C14 29.997 1_555 1_555 1_555
C15 C12 C11 60.002 1_555 1_555 1_555
C15 C12 C13 59.998 1_555 1_555 1_555
C01 C12 C15 115.122 2_655 1_555 1_555
C01 C12 C21 29.943 2_655 1_555 2_655
C01 C12 C22 51.629 2_655 1_555 2_655
C01 C12 C01 26.606 2_655 1_555 1_555
C01 C12 C16 85.721 2_655 1_555 1_555
C01 C12 C14 144.084 2_655 1_555 1_555
C01 C12 C11 56.376 2_655 1_555 1_555
C01 C12 C13 168.033 2_655 1_555 1_555
C14 C13 C12 120.001 1_555 1_555 1_555
C11 C13 C14 89.998 1_555 1_555 1_555
C11 C13 C12 30.003 1_555 1_555 1_555
C15 C13 C11 60.003 1_555 1_555 1_555
C15 C13 C14 29.995 1_555 1_555 1_555
C15 C13 C12 90.006 1_555 1_555 1_555
C16 C13 C15 30.002 1_555 1_555 1_555
C16 C13 C11 30.001 1_555 1_555 1_555
C16 C13 C14 59.997 1_555 1_555 1_555
C16 C13 C12 60.004 1_555 1_555 1_555
P11 C13 C16 90.7(4) 1_555 1_555 1_555
P11 C13 C15 60.7(4) 1_555 1_555 1_555
P11 C13 C11 120.7(4) 1_555 1_555 1_555
P11 C13 C14 30.7(4) 1_555 1_555 1_555
P11 C13 C12 150.6(4) 1_555 1_555 1_555
O11 C13 P11 30.3(9) 1_555 1_555 1_555
O11 C13 C16 114.0(7) 1_555 1_555 1_555
O11 C13 C15 85.3(7) 1_555 1_555 1_555
O11 C13 C11 141.8(7) 1_555 1_555 1_555
O11 C13 C14 56.8(7) 1_555 1_555 1_555
O11 C13 C12 162.6(7) 1_555 1_555 1_555
C13 C14 C15 120.006 1_555 1_555 1_555
P11 C14 C13 125.9(6) 1_555 1_555 1_555
P11 C14 C15 114.0(6) 1_555 1_555 1_555
C12 C14 P11 155.8(6) 1_555 1_555 1_555
C12 C14 C13 29.997 1_555 1_555 1_555
C12 C14 C15 90.009 1_555 1_555 1_555
C16 C14 C12 60.005 1_555 1_555 1_555
C16 C14 P11 143.9(6) 1_555 1_555 1_555
C16 C14 C13 90.002 1_555 1_555 1_555
C16 C14 C15 30.004 1_555 1_555 1_555
O11 C14 C16 158.9(8) 1_555 1_555 1_555
O11 C14 C12 124.6(9) 1_555 1_555 1_555
O11 C14 P11 36.3(12) 1_555 1_555 1_555
O11 C14 C13 96.7(9) 1_555 1_555 1_555
O11 C14 C15 138.5(9) 1_555 1_555 1_555
O13 C14 O11 58.7(13) 1_555 1_555 1_555
O13 C14 C16 112.0(9) 1_555 1_555 1_555
O13 C14 C12 166.8(8) 1_555 1_555 1_555
O13 C14 P11 34.2(10) 1_555 1_555 1_555
O13 C14 C13 155.2(8) 1_555 1_555 1_555
O13 C14 C15 82.6(9) 1_555 1_555 1_555
C11 C14 O13 141.1(9) 1_555 1_555 1_555
C11 C14 O11 150.0(9) 1_555 1_555 1_555
C11 C14 C16 30.002 1_555 1_555 1_555
C11 C14 C12 30.003 1_555 1_555 1_555
C11 C14 P11 173.4(7) 1_555 1_555 1_555
C11 C14 C13 60.000 1_555 1_555 1_555
C11 C14 C15 60.006 1_555 1_555 1_555
O12 C14 C11 147.5(8) 1_555 1_555 1_555
O12 C14 O13 54.9(11) 1_555 1_555 1_555
O12 C14 O11 57.6(12) 1_555 1_555 1_555
O12 C14 C16 135.6(8) 1_555 1_555 1_555
O12 C14 C12 138.3(7) 1_555 1_555 1_555
O12 C14 P11 29.9(10) 1_555 1_555 1_555
O12 C14 C13 116.7(7) 1_555 1_555 1_555
O12 C14 C15 113.2(8) 1_555 1_555 1_555
C16 C15 C14 119.997 1_555 1_555 1_555
C13 C15 C16 89.998 1_555 1_555 1_555
C13 C15 C14 29.999 1_555 1_555 1_555
C11 C15 C13 59.997 1_555 1_555 1_555
C11 C15 C16 30.001 1_555 1_555 1_555
C11 C15 C14 89.996 1_555 1_555 1_555
P11 C15 C11 127.6(4) 1_555 1_555 1_555
P11 C15 C13 67.7(4) 1_555 1_555 1_555
P11 C15 C16 157.6(4) 1_555 1_555 1_555
P11 C15 C14 37.7(4) 1_555 1_555 1_555
C12 C15 P11 97.6(4) 1_555 1_555 1_555
C12 C15 C11 30.001 1_555 1_555 1_555
C12 C15 C13 29.996 1_555 1_555 1_555
C12 C15 C16 60.002 1_555 1_555 1_555
C12 C15 C14 59.995 1_555 1_555 1_555
O13 C15 C12 127.0(8) 1_555 1_555 1_555
O13 C15 P11 32.2(8) 1_555 1_555 1_555
O13 C15 C11 155.6(8) 1_555 1_555 1_555
O13 C15 C13 97.6(8) 1_555 1_555 1_555
O13 C15 C16 167.3(7) 1_555 1_555 1_555
O13 C15 C14 68.1(8) 1_555 1_555 1_555
O02 C15 O13 77.3(11) 6_555 1_555 1_555
O02 C15 C12 126.7(10) 6_555 1_555 1_555
O02 C15 P11 106.5(9) 6_555 1_555 1_555
O02 C15 C11 110.2(8) 6_555 1_555 1_555
O02 C15 C13 133.6(12) 6_555 1_555 1_555
O02 C15 C16 90.1(8) 6_555 1_555 1_555
O02 C15 C14 126.6(10) 6_555 1_555 1_555
C15 C16 C11 119.998 1_555 1_555 1_555
C14 C16 C15 29.999 1_555 1_555 1_555
C14 C16 C11 89.998 1_555 1_555 1_555
C12 C16 C14 59.997 1_555 1_555 1_555
C12 C16 C15 89.996 1_555 1_555 1_555
C12 C16 C11 30.001 1_555 1_555 1_555
C01 C16 C12 61.332 1_555 1_555 1_555
C01 C16 C14 121.330 1_555 1_555 1_555
C01 C16 C15 151.329 1_555 1_555 1_555
C01 C16 C11 31.331 1_555 1_555 1_555
C13 C16 C01 91.329 1_555 1_555 1_555
C13 C16 C12 29.996 1_555 1_555 1_555
C13 C16 C14 30.001 1_555 1_555 1_555
C13 C16 C15 60.000 1_555 1_555 1_555
C13 C16 C11 59.997 1_555 1_555 1_555
C21 C16 C13 113.452 1_555 1_555 1_555
C21 C16 C01 30.106 1_555 1_555 1_555
C21 C16 C12 85.221 1_555 1_555 1_555
C21 C16 C14 140.599 1_555 1_555 1_555
C21 C16 C15 160.120 1_555 1_555 1_555
C21 C16 C11 57.154 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 3.00000 1485.54966 1566.00000 0.00064
2 3.01500 1485.26293 1528.00000 0.00065
3 3.03000 1484.96971 1640.00000 0.00061
4 3.04500 1484.67019 1531.00000 0.00065
5 3.06000 1484.36457 1502.00000 0.00067
6 3.07500 1484.05311 1518.00000 0.00066
7 3.09000 1483.73618 1579.00000 0.00063
8 3.10500 1483.41427 1535.00000 0.00065
9 3.12000 1483.08824 1556.00000 0.00064
10 3.13500 1482.75975 1576.00000 0.00063
11 3.15000 1482.43363 1582.00000 0.00063
12 3.16500 1482.13171 1548.00000 0.00065
13 3.18000 1481.76586 1540.00000 0.00065
14 3.19500 1481.39364 1603.00000 0.00062
15 3.21000 1481.01510 1506.00000 0.00066
16 3.22500 1480.63031 1502.00000 0.00067
17 3.24000 1480.23934 1454.00000 0.00069
18 3.25500 1479.84224 1531.00000 0.00065
19 3.27000 1479.43908 1473.00000 0.00068
20 3.28500 1479.02992 1520.00000 0.00066
21 3.30000 1478.61483 1596.00000 0.00063
22 3.31500 1478.19386 1448.00000 0.00069
23 3.33000 1477.76709 1507.00000 0.00066
24 3.34500 1477.33457 1476.00000 0.00068
25 3.36000 1476.89636 1460.00000 0.00068
26 3.37500 1476.45254 1530.00000 0.00065
27 3.39000 1476.00315 1436.00000 0.00070
28 3.40500 1475.54826 1483.00000 0.00067
29 3.42000 1475.08794 1482.00000 0.00067
30 3.43500 1474.62224 1388.00000 0.00072
31 3.45000 1474.15122 1450.00000 0.00069
32 3.46500 1473.67496 1463.00000 0.00068
33 3.48000 1473.19350 1483.00000 0.00067
34 3.49500 1472.70692 1437.00000 0.00070
35 3.51000 1472.21526 1450.00000 0.00069
36 3.52500 1471.71860 1570.00000 0.00064
37 3.54000 1471.21700 1513.00000 0.00066
38 3.55500 1470.71051 1455.00000 0.00069
39 3.57000 1470.19919 1407.00000 0.00071
40 3.58500 1469.68312 1496.00000 0.00067
41 3.60000 1469.16234 1408.00000 0.00071
42 3.61500 1468.63692 1426.00000 0.00070
43 3.63000 1468.10692 1428.00000 0.00070
44 3.64500 1467.57240 1429.00000 0.00070
45 3.66000 1467.03343 1424.00000 0.00070
46 3.67500 1466.49006 1388.00000 0.00072
47 3.69000 1465.94235 1456.00000 0.00069
48 3.70500 1465.39041 1459.00000 0.00069
49 3.72000 1464.83434 1453.00000 0.00069
50 3.73500 1464.27420 1393.00000 0.00072
51 3.75000 1463.71007 1503.00000 0.00067
52 3.76500 1463.14199 1415.00000 0.00071
53 3.78000 1462.57005 1445.00000 0.00069
54 3.79500 1461.99431 1448.00000 0.00069
55 3.81000 1461.41483 1473.00000 0.00068
56 3.82500 1460.83168 1437.00000 0.00070
57 3.84000 1460.24494 1391.00000 0.00072
58 3.85500 1459.65467 1447.00000 0.00069
59 3.87000 1459.06094 1456.00000 0.00069
60 3.88500 1458.46382 1437.00000 0.00070
61 3.90000 1457.86338 1404.00000 0.00071
62 3.91500 1457.25970 1409.00000 0.00071
63 3.93000 1456.65286 1421.00000 0.00070
64 3.94500 1456.04292 1377.00000 0.00073
65 3.96000 1455.42997 1429.00000 0.00070
66 3.97500 1454.81409 1397.00000 0.00072
67 3.99000 1454.19535 1431.00000 0.00070
68 4.00500 1453.57384 1378.00000 0.00073
69 4.02000 1452.94966 1394.00000 0.00072
70 4.03500 1452.32289 1380.00000 0.00072
71 4.05000 1451.69363 1388.00000 0.00072
72 4.06500 1451.06197 1353.00000 0.00074
73 4.08000 1450.42804 1359.00000 0.00074
74 4.09500 1449.79195 1439.00000 0.00069
75 4.11000 1449.15382 1373.00000 0.00073
76 4.12500 1448.51381 1390.00000 0.00072
77 4.14000 1447.87207 1390.00000 0.00072
78 4.15500 1447.22882 1425.00000 0.00070
79 4.17000 1446.58428 1428.00000 0.00070
80 4.18500 1445.93877 1374.00000 0.00073
81 4.20000 1445.29272 1443.00000 0.00069
82 4.21500 1444.64679 1368.00000 0.00073
83 4.23000 1444.00210 1339.00000 0.00075
84 4.24500 1443.36115 1367.00000 0.00073
85 4.26000 1442.73431 1388.00000 0.00072
86 4.27500 1442.11020 1347.00000 0.00074
87 4.29000 1441.44300 1417.00000 0.00071
88 4.30500 1440.77422 1467.00000 0.00068
89 4.32000 1440.10394 1362.00000 0.00073
90 4.33500 1439.43225 1405.00000 0.00071
91 4.35000 1438.75922 1357.00000 0.00074
92 4.36500 1438.08495 1369.00000 0.00073
93 4.38000 1437.40952 1423.00000 0.00070
94 4.39500 1436.73303 1348.00000 0.00074
95 4.41000 1436.05555 1381.00000 0.00072
96 4.42500 1435.37718 1363.00000 0.00073
97 4.44000 1434.69803 1310.00000 0.00076
98 4.45500 1434.01817 1361.00000 0.00073
99 4.47000 1433.33771 1393.00000 0.00072
100 4.48500 1432.65676 1375.00000 0.00073
101 4.50000 1431.97541 1346.00000 0.00074
102 4.51500 1431.29377 1384.00000 0.00072
103 4.53000 1430.61194 1447.00000 0.00069
104 4.54500 1429.93005 1405.00000 0.00071
105 4.56000 1429.24819 1375.00000 0.00073
106 4.57500 1428.56650 1350.00000 0.00074
107 4.59000 1427.88508 1404.00000 0.00071
108 4.60500 1427.20406 1381.00000 0.00072
109 4.62000 1426.52357 1380.00000 0.00072
110 4.63500 1425.84375 1394.00000 0.00072
111 4.65000 1425.16472 1388.00000 0.00072
112 4.66500 1424.48662 1396.00000 0.00072
113 4.68000 1423.80961 1370.00000 0.00073
114 4.69500 1423.13382 1386.00000 0.00072
115 4.71000 1422.45942 1383.00000 0.00072
116 4.72500 1421.78657 1362.00000 0.00073
117 4.74000 1421.11542 1359.00000 0.00074
118 4.75500 1420.44616 1455.00000 0.00069
119 4.77000 1419.77896 1376.00000 0.00073
120 4.78500 1419.11401 1393.00000 0.00072
121 4.80000 1418.45150 1390.00000 0.00072
122 4.81500 1417.79163 1458.00000 0.00069
123 4.83000 1417.13462 1394.00000 0.00072
124 4.84500 1416.48068 1358.00000 0.00074
125 4.86000 1415.83005 1457.00000 0.00069
126 4.87500 1415.18296 1431.00000 0.00070
127 4.89000 1414.53966 1398.00000 0.00072
128 4.90500 1413.90042 1379.00000 0.00073
129 4.92000 1413.26551 1365.00000 0.00073
130 4.93500 1412.63523 1379.00000 0.00073
131 4.95000 1412.00987 1358.00000 0.00074
132 4.96500 1411.38976 1423.00000 0.00070
133 4.98000 1410.77523 1365.00000 0.00073
134 4.99500 1410.16664 1389.00000 0.00072
135 5.01000 1409.56437 1371.00000 0.00073
136 5.02500 1408.96881 1394.00000 0.00072
137 5.04000 1408.38038 1384.00000 0.00072
138 5.05500 1407.79953 1361.00000 0.00073
139 5.07000 1407.22673 1338.00000 0.00075
140 5.08500 1406.66247 1367.00000 0.00073
141 5.10000 1406.10730 1417.00000 0.00071
142 5.11500 1405.56177 1380.00000 0.00072
143 5.13000 1405.02650 1360.00000 0.00074
144 5.14500 1404.50213 1385.00000 0.00072
145 5.16000 1403.98935 1421.00000 0.00070
146 5.17500 1403.48889 1370.00000 0.00073
147 5.19000 1403.00157 1416.00000 0.00071
148 5.20500 1402.52821 1428.00000 0.00070
149 5.22000 1402.06976 1386.00000 0.00072
150 5.23500 1401.62718 1361.00000 0.00073
151 5.25000 1401.20157 1379.00000 0.00073
152 5.26500 1400.79406 1393.00000 0.00072
153 5.28000 1400.40593 1338.00000 0.00075
154 5.29500 1400.03854 1422.00000 0.00070
155 5.31000 1399.69337 1489.00000 0.00067
156 5.32500 1399.37205 1361.00000 0.00073
157 5.34000 1399.07637 1426.00000 0.00070
158 5.35500 1398.80828 1416.00000 0.00071
159 5.37000 1398.56995 1345.00000 0.00074
160 5.38500 1398.36374 1425.00000 0.00070
161 5.40000 1398.19232 1388.00000 0.00072
162 5.41500 1398.05861 1383.00000 0.00072
163 5.43000 1397.96591 1379.00000 0.00073
164 5.44500 1397.91792 1394.00000 0.00072
165 5.46000 1397.91878 1404.00000 0.00071
166 5.47500 1397.97322 1450.00000 0.00069
167 5.49000 1398.08662 1413.00000 0.00071
168 5.50500 1398.26515 1440.00000 0.00069
169 5.52000 1398.51592 1490.00000 0.00067
170 5.53500 1398.84723 1523.00000 0.00066
171 5.55000 1399.26880 1462.00000 0.00068
172 5.56500 1399.79217 1445.00000 0.00069
173 5.58000 1400.43116 1439.00000 0.00069
174 5.59500 1401.20253 1513.00000 0.00066
175 5.61000 1402.12701 1459.00000 0.00069
176 5.62500 1403.23095 1486.00000 0.00067
177 5.64000 1404.54950 1481.00000 0.00068
178 5.65500 1406.13312 1470.00000 0.00068
179 5.67000 1408.06094 1536.00000 0.00065
180 5.68500 1410.46496 1482.00000 0.00067
181 5.70000 1413.56709 1505.00000 0.00066
182 5.71500 1417.72208 1557.00000 0.00064
183 5.73000 1423.44714 1589.00000 0.00063
184 5.74500 1431.40463 1495.00000 0.00067
185 5.76000 1442.29276 1638.00000 0.00061
186 5.77500 1456.61354 1559.00000 0.00064
187 5.79000 1474.43525 1589.00000 0.00063
188 5.80500 1495.40671 1630.00000 0.00061
189 5.82000 1518.99604 1687.00000 0.00059
190 5.83500 1544.70125 1677.00000 0.00060
191 5.85000 1572.14617 1611.00000 0.00062
192 5.86500 1601.09564 1745.00000 0.00057
193 5.88000 1631.43001 1744.00000 0.00057
194 5.89500 1663.10821 1733.00000 0.00058
195 5.91000 1696.13679 1731.00000 0.00058
196 5.92500 1730.55034 1729.00000 0.00058
197 5.94000 1766.40120 1846.00000 0.00054
198 5.95500 1803.75503 1781.00000 0.00056
199 5.97000 1842.68902 1912.00000 0.00052
200 5.98500 1883.29157 1876.00000 0.00053
201 6.00000 1925.66252 1930.00000 0.00052
202 6.01500 1969.91383 1935.00000 0.00052
203 6.03000 2016.17051 2012.00000 0.00050
204 6.04500 2064.57203 2037.00000 0.00049
205 6.06000 2115.27387 2106.00000 0.00047
206 6.07500 2168.44958 2117.00000 0.00047
207 6.09000 2224.29318 2211.00000 0.00045
208 6.10500 2283.02217 2329.00000 0.00043
209 6.12000 2344.88114 2328.00000 0.00043
210 6.13500 2410.14642 2400.00000 0.00042
211 6.15000 2479.13250 2541.00000 0.00039
212 6.16500 2552.20489 2597.00000 0.00039
213 6.18000 2629.83357 2649.00000 0.00038
214 6.19500 2712.21013 2727.00000 0.00037
215 6.21000 2800.03508 2953.00000 0.00034
216 6.22500 2893.92057 2839.00000 0.00035
217 6.24000 2994.58006 2936.00000 0.00034
218 6.25500 3102.85093 3063.00000 0.00033
219 6.27000 3219.72372 3217.00000 0.00031
220 6.28500 3346.38037 3282.00000 0.00030
221 6.30000 3484.24526 3590.00000 0.00028
222 6.31500 3635.05466 3830.00000 0.00026
223 6.33000 3800.95376 3753.00000 0.00027
224 6.34500 3984.63771 4046.00000 0.00025
225 6.36000 4189.56715 4253.00000 0.00024
226 6.37500 4420.31911 4446.00000 0.00022
227 6.39000 4683.18680 4848.00000 0.00021
228 6.40500 4987.18980 4951.00000 0.00020
229 6.42000 5345.54823 5404.00000 0.00019
230 6.43500 5777.02192 5867.00000 0.00017
231 6.45000 6304.87607 6106.00000 0.00016
232 6.46500 6949.03677 6971.00000 0.00014
233 6.48000 7706.80289 7993.00000 0.00013
234 6.49500 8522.83406 8761.00000 0.00011
235 6.51000 9258.82947 9558.00000 0.00010
236 6.52500 9680.16324 10000.00000 0.00010
237 6.54000 9495.50101 9864.00000 0.00010
238 6.55500 8543.70345 8738.00000 0.00011
239 6.57000 7052.68859 7461.00000 0.00013
240 6.58500 5492.88967 5579.00000 0.00018
241 6.60000 4189.88822 4325.00000 0.00023
242 6.61500 3244.21381 3040.00000 0.00033
243 6.63000 2623.26321 2529.00000 0.00040
244 6.64500 2241.61964 2211.00000 0.00045
245 6.66000 2011.80151 1991.00000 0.00050
246 6.67500 1868.61533 1941.00000 0.00052
247 6.69000 1772.51642 1775.00000 0.00056
248 6.70500 1702.66627 1764.00000 0.00057
249 6.72000 1648.80183 1738.00000 0.00058
250 6.73500 1605.73678 1734.00000 0.00058
251 6.75000 1570.55067 1601.00000 0.00062
252 6.76500 1541.37740 1657.00000 0.00060
253 6.78000 1516.91482 1585.00000 0.00063
254 6.79500 1496.21106 1595.00000 0.00063
255 6.81000 1478.55410 1577.00000 0.00063
256 6.82500 1463.40534 1659.00000 0.00060
257 6.84000 1450.35727 1578.00000 0.00063
258 6.85500 1439.10738 1469.00000 0.00068
259 6.87000 1429.44444 1562.00000 0.00064
260 6.88500 1421.24298 1573.00000 0.00064
261 6.90000 1414.46055 1521.00000 0.00066
262 6.91500 1409.12915 1492.00000 0.00067
263 6.93000 1405.32828 1514.00000 0.00066
264 6.94500 1403.12526 1507.00000 0.00066
265 6.96000 1402.49900 1455.00000 0.00069
266 6.97500 1403.31755 1506.00000 0.00066
267 6.99000 1405.39197 1460.00000 0.00068
268 7.00500 1408.53867 1500.00000 0.00067
269 7.02000 1412.61090 1497.00000 0.00067
270 7.03500 1417.50548 1440.00000 0.00069
271 7.05000 1423.15754 1500.00000 0.00067
272 7.06500 1429.53092 1484.00000 0.00067
273 7.08000 1436.60932 1443.00000 0.00069
274 7.09500 1444.39005 1461.00000 0.00068
275 7.11000 1452.88043 1528.00000 0.00065
276 7.12500 1462.09601 1484.00000 0.00067
277 7.14000 1472.05984 1507.00000 0.00066
278 7.15500 1482.80236 1513.00000 0.00066
279 7.17000 1494.36160 1513.00000 0.00066
280 7.18500 1506.78361 1547.00000 0.00065
281 7.20000 1520.12323 1547.00000 0.00065
282 7.21500 1534.44500 1614.00000 0.00062
283 7.23000 1549.82450 1568.00000 0.00064
284 7.24500 1566.34989 1559.00000 0.00064
285 7.26000 1584.12397 1575.00000 0.00063
286 7.27500 1603.26677 1590.00000 0.00063
287 7.29000 1623.91877 1606.00000 0.00062
288 7.30500 1646.24500 1691.00000 0.00059
289 7.32000 1670.44037 1776.00000 0.00056
290 7.33500 1696.73641 1672.00000 0.00060
291 7.35000 1725.41029 1757.00000 0.00057
292 7.36500 1756.79665 1771.00000 0.00056
293 7.38000 1791.30383 1762.00000 0.00057
294 7.39500 1829.43644 1890.00000 0.00053
295 7.41000 1871.82828 1837.00000 0.00054
296 7.42500 1919.29276 1928.00000 0.00052
297 7.44000 1972.90479 2023.00000 0.00049
298 7.45500 2034.13762 2000.00000 0.00050
299 7.47000 2105.07996 2124.00000 0.00047
300 7.48500 2188.71369 2275.00000 0.00044
301 7.50000 2289.06672 2313.00000 0.00043
302 7.51500 2410.72168 2475.00000 0.00040
303 7.53000 2556.82715 2624.00000 0.00038
304 7.54500 2724.91730 2860.00000 0.00035
305 7.56000 2900.90629 2900.00000 0.00034
306 7.57500 3052.99130 2849.00000 0.00035
307 7.59000 3128.47356 2790.00000 0.00036
308 7.60500 3064.22120 2789.00000 0.00036
309 7.62000 2834.70962 2491.00000 0.00040
310 7.63500 2503.07738 2373.00000 0.00042
311 7.65000 2171.10705 2255.00000 0.00044
312 7.66500 1899.80657 1977.00000 0.00051
313 7.68000 1703.61022 1819.00000 0.00055
314 7.69500 1572.90909 1635.00000 0.00061
315 7.71000 1489.93723 1634.00000 0.00061
316 7.72500 1437.58678 1566.00000 0.00064
317 7.74000 1403.26184 1497.00000 0.00067
318 7.75500 1379.21006 1394.00000 0.00072
319 7.77000 1361.19764 1432.00000 0.00070
320 7.78500 1347.02575 1395.00000 0.00072
321 7.80000 1335.51527 1389.00000 0.00072
322 7.81500 1325.96996 1372.00000 0.00073
323 7.83000 1317.93286 1440.00000 0.00069
324 7.84500 1311.08105 1381.00000 0.00072
325 7.86000 1305.17657 1327.00000 0.00075
326 7.87500 1300.03989 1365.00000 0.00073
327 7.89000 1295.53336 1353.00000 0.00074
328 7.90500 1291.55009 1335.00000 0.00075
329 7.92000 1288.00616 1314.00000 0.00076
330 7.93500 1284.83505 1310.00000 0.00076
331 7.95000 1281.98366 1302.00000 0.00077
332 7.96500 1279.40932 1289.00000 0.00078
333 7.98000 1277.07779 1318.00000 0.00076
334 7.99500 1274.96199 1303.00000 0.00077
335 8.01000 1273.04611 1326.00000 0.00075
336 8.02500 1271.28775 1286.00000 0.00078
337 8.04000 1269.68710 1287.00000 0.00078
338 8.05500 1268.23248 1291.00000 0.00077
339 8.07000 1266.91494 1289.00000 0.00078
340 8.08500 1265.72802 1266.00000 0.00079
341 8.10000 1264.66754 1273.00000 0.00079
342 8.11500 1263.73160 1342.00000 0.00075
343 8.13000 1262.92066 1307.00000 0.00077
344 8.14500 1262.23769 1317.00000 0.00076
345 8.16000 1261.68865 1298.00000 0.00077
346 8.17500 1261.28325 1346.00000 0.00074
347 8.19000 1261.03650 1329.00000 0.00075
348 8.20500 1260.97149 1289.00000 0.00078
349 8.22000 1261.12460 1349.00000 0.00074
350 8.23500 1261.55362 1266.00000 0.00079
351 8.25000 1262.34894 1297.00000 0.00077
352 8.26500 1263.64538 1290.00000 0.00078
353 8.28000 1265.62915 1309.00000 0.00076
354 8.29500 1268.52915 1279.00000 0.00078
355 8.31000 1272.57353 1311.00000 0.00076
356 8.32500 1277.90525 1379.00000 0.00073
357 8.34000 1284.51965 1310.00000 0.00076
358 8.35500 1292.29983 1329.00000 0.00075
359 8.37000 1301.09603 1331.00000 0.00075
360 8.38500 1310.78469 1275.00000 0.00078
361 8.40000 1321.28661 1373.00000 0.00073
362 8.41500 1332.56274 1304.00000 0.00077
363 8.43000 1344.60772 1345.00000 0.00074
364 8.44500 1357.44114 1339.00000 0.00075
365 8.46000 1371.10075 1309.00000 0.00076
366 8.47500 1385.63851 1350.00000 0.00074
367 8.49000 1401.11890 1379.00000 0.00073
368 8.50500 1417.61893 1438.00000 0.00070
369 8.52000 1435.22899 1381.00000 0.00072
370 8.53500 1454.05460 1451.00000 0.00069
371 8.55000 1474.21875 1533.00000 0.00065
372 8.56500 1495.86497 1521.00000 0.00066
373 8.58000 1519.16134 1503.00000 0.00067
374 8.59500 1544.30568 1484.00000 0.00067
375 8.61000 1571.53214 1556.00000 0.00064
376 8.62500 1601.12005 1559.00000 0.00064
377 8.64000 1633.40527 1583.00000 0.00063
378 8.65500 1668.79583 1624.00000 0.00062
379 8.67000 1707.79356 1601.00000 0.00062
380 8.68500 1751.02544 1742.00000 0.00057
381 8.70000 1799.29106 1725.00000 0.00058
382 8.71500 1853.63838 1782.00000 0.00056
383 8.73000 1915.48525 1929.00000 0.00052
384 8.74500 1986.79728 1997.00000 0.00050
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1980 32.68500 572.47402 574.00000 0.00174
1981 32.70000 571.45438 551.00000 0.00181
1982 32.71500 569.17046 525.00000 0.00190
1983 32.73000 565.64084 561.00000 0.00178
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1985 32.76000 555.31020 536.00000 0.00187
1986 32.77500 548.91609 531.00000 0.00188
1987 32.79000 542.04157 514.00000 0.00195
1988 32.80500 534.94460 545.00000 0.00183
1989 32.82000 527.85427 516.00000 0.00194
1990 32.83500 520.95586 512.00000 0.00195
1991 32.85000 514.38653 531.00000 0.00188
1992 32.86500 508.23921 518.00000 0.00193
1993 32.88000 502.56923 470.00000 0.00213
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1995 32.91000 492.74566 490.00000 0.00204
1996 32.92500 488.58768 507.00000 0.00197
1997 32.94000 484.91218 490.00000 0.00204
1998 32.95500 481.69838 509.00000 0.00196
1999 32.97000 478.92421 482.00000 0.00207
2000 32.98500 476.57368 461.00000 0.00217
2001 33.00000 474.63633 497.00000 0.00201
2002 33.01500 473.11060 472.00000 0.00212
2003 33.03000 472.00201 472.00000 0.00212
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2015 33.21000 496.21797 494.00000 0.00202
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4539 71.07000 215.95641 207.00000 0.00483
4540 71.08500 216.29650 233.00000 0.00429
4541 71.10000 216.65902 223.00000 0.00448
4542 71.11500 217.04256 206.00000 0.00485
4543 71.13000 217.44564 220.00000 0.00455
4544 71.14500 217.86628 234.00000 0.00427
4545 71.16000 218.30201 218.00000 0.00459
4546 71.17500 218.75003 225.00000 0.00444
4547 71.19000 219.20721 220.00000 0.00455
4548 71.20500 219.67011 227.00000 0.00441
4549 71.22000 220.13490 220.00000 0.00455
4550 71.23500 220.59739 231.00000 0.00433
4551 71.25000 221.05316 220.00000 0.00455
4552 71.26500 221.49761 228.00000 0.00439
4553 71.28000 221.92596 216.00000 0.00463
4554 71.29500 222.33342 242.00000 0.00413
4555 71.31000 222.71518 239.00000 0.00418
4556 71.32500 223.06661 226.00000 0.00442
4557 71.34000 223.38330 234.00000 0.00427
4558 71.35500 223.66122 222.00000 0.00450
4559 71.37000 223.89677 242.00000 0.00413
4560 71.38500 224.08695 222.00000 0.00450
4561 71.40000 224.22940 216.00000 0.00463
4562 71.41500 224.32252 230.00000 0.00435
4563 71.43000 224.36548 239.00000 0.00418
4564 71.44500 224.35828 222.00000 0.00450
4565 71.46000 224.30152 233.00000 0.00429
4566 71.47500 224.19772 228.00000 0.00439
4567 71.49000 224.04876 227.00000 0.00441
4568 71.50500 223.85771 235.00000 0.00426
4569 71.52000 223.62819 229.00000 0.00437
4570 71.53500 223.36428 239.00000 0.00418
4571 71.55000 223.07038 226.00000 0.00442
4572 71.56500 222.75108 235.00000 0.00426
4573 71.58000 222.41123 225.00000 0.00444
4574 71.59500 222.05543 229.00000 0.00437
4575 71.61000 221.68827 210.00000 0.00476
4576 71.62500 221.31418 232.00000 0.00431
4577 71.64000 220.93729 236.00000 0.00424
4578 71.65500 220.56149 226.00000 0.00442
4579 71.67000 220.19031 222.00000 0.00450
4580 71.68500 219.82695 222.00000 0.00450
4581 71.70000 219.47429 208.00000 0.00481
4582 71.71500 219.13480 227.00000 0.00441
4583 71.73000 218.81068 215.00000 0.00465
4584 71.74500 218.50376 216.00000 0.00463
4585 71.76000 218.21558 211.00000 0.00474
4586 71.77500 217.94739 210.00000 0.00476
4587 71.79000 217.70020 215.00000 0.00465
4588 71.80500 217.47475 208.00000 0.00481
4589 71.82000 217.27160 205.00000 0.00488
4590 71.83500 217.09112 205.00000 0.00488
4591 71.85000 216.93352 202.00000 0.00495
4592 71.86500 216.79888 235.00000 0.00426
4593 71.88000 216.68718 218.00000 0.00459
4594 71.89500 216.59831 205.00000 0.00488
4595 71.91000 216.53213 210.00000 0.00476
4596 71.92500 216.48841 229.00000 0.00437
4597 71.94000 216.46693 204.00000 0.00490
4598 71.95500 216.46744 208.00000 0.00481
4599 71.97000 216.48972 209.00000 0.00478
4600 71.98500 216.53348 209.00000 0.00478
4601 72.00000 216.59845 210.00000 0.00476
4602 72.01500 216.68438 204.00000 0.00490
4603 72.03000 216.79097 220.00000 0.00455
4604 72.04500 216.91789 208.00000 0.00481
4605 72.06000 217.06503 207.00000 0.00483
4606 72.07500 217.23190 199.00000 0.00503
4607 72.09000 217.41813 211.00000 0.00474
4608 72.10500 217.62329 197.00000 0.00508
4609 72.12000 217.84687 195.00000 0.00513
4610 72.13500 218.08832 216.00000 0.00463
4611 72.15000 218.34700 214.00000 0.00467
4612 72.16500 218.62221 195.00000 0.00513
4613 72.18000 218.91314 203.00000 0.00493
4614 72.19500 219.21889 214.00000 0.00467
4615 72.21000 219.53851 213.00000 0.00469
4616 72.22500 219.87091 194.00000 0.00515
4617 72.24000 220.21498 200.00000 0.00500
4618 72.25500 220.56948 203.00000 0.00493
4619 72.27000 220.93315 203.00000 0.00493
4620 72.28500 221.30467 202.00000 0.00495
4621 72.30000 221.68269 212.00000 0.00472
4622 72.31500 222.06584 208.00000 0.00481
4623 72.33000 222.45275 201.00000 0.00498
4624 72.34500 222.84210 187.00000 0.00535

#==============================================================================
# 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_PLAT699_Al-CAU-53           
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: The structure was solved and refined by powder X-ray diffraction data. The compound was obtained as white powder.
;
_vrf_PLAT306_Al-CAU-53           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O03 Check 
RESPONSE: The structure was solved and refined by powder X-ray diffraction data. No protons were refined.
;
_vrf_PLAT340_Al-CAU-53           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0154 Ang.  
RESPONSE: The structure was solved and refined by powder X-ray diffraction data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Ga-CAU-53
_database_code_depnum_ccdc_archive 'CCDC 2101703'
loop_
_audit_author_name
_audit_author_address
'Felix Steinke'
;CAU Kiel
Germany
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C52 Ga4 O28 P8, 12(O)'
_chemical_formula_sum            'C52 Ga4 O40 P8'
_chemical_formula_weight         1791.16
_cell_formula_units_Z            2
_pd_char_colour                  white
_exptl_crystal_density_diffrn    1.792
_cell_measurement_temperature    293.15

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_type           CuKa
_pd_proc_ls_prof_R_factor        0.0534
_pd_proc_ls_prof_wR_factor       0.0699
_pd_proc_ls_prof_wR_expected     0.0565
_refine_ls_R_I_factor            0.0274
_refine_ls_goodness_of_fit_all   1.23709
_refine_ls_shift/su_max          0

#==============================================================================
# Phase Information
#==============================================================================
_chemical_name_mineral           ??
_cell_length_a                   23.8290(18)
_cell_length_b                   5.1010(3)
_cell_length_c                   27.997(2)
_cell_angle_alpha                90
_cell_angle_beta                 77.264(6)
_cell_angle_gamma                90
_cell_volume                     3319.4(5)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_space_group_IT_number           15
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 '
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 0.3293(4) -0.028(2) 0.0189(3) 1 0.2(2)
O01 O 8 0.4182(11) -0.031(9) -0.0097(11) 1 0.2(2)
O02 O 8 0.5 0.201(5) 0 1 8.0(8)
O03 O 8 0.2443(16) -0.083(9) 0.3737(12) 1 8.0(8)
O04 O 8 0.2335(14) 0.734(7) 0.2770(13) 1 8.0(8)
P11 P 8 0.3742(8) 0.467(6) 0.0765(7) 1 6.5(5)
O11 O 8 0.3299(18) 0.256(8) 0.0690(16) 1 6.5(5)
O12 O 8 0.354(2) 0.760(9) 0.0725(16) 1 6.5(5)
O13 O 8 0.4321(12) 0.451(10) 0.0373(12) 1 6.5(5)
O21 O 8 0.3016(17) 0.824(9) 0.4702(18) 1 6.5(5)
O22 O 8 0.2482(17) 0.463(12) 0.4431(13) 1 6.5(5)
O23 O 8 0.3377(16) 0.347(10) 0.4728(15) 1 6.5(5)
P21 P 8 0.3069(10) 0.551(7) 0.4476(7) 1 6.5(5)
C01 C 8 0.47033(14) 0.421(6) 0.25486(10) 1 6.5(5)
C14 C 8 0.3978(8) 0.416(10) 0.1307(7) 1 6.5(5)
C15 C 8 0.3728(9) 0.564(11) 0.1712(6) 1 6.5(5)
C16 C 8 0.3966(7) 0.566(10) 0.2121(5) 1 6.5(5)
C11 C 8 0.4455(3) 0.419(7) 0.2124(4) 1 6.5(5)
C12 C 8 0.4705(6) 0.271(7) 0.1718(4) 1 6.5(5)
C13 C 8 0.4466(8) 0.270(8) 0.1309(6) 1 6.5(5)
C21 C 8 0.4331(4) 0.446(8) 0.3027(4) 1 6.5(5)
C22 C 8 0.4502(8) 0.596(7) 0.3383(5) 1 6.5(5)
C23 C 8 0.4145(10) 0.620(9) 0.3844(6) 1 6.5(5)
C24 C 8 0.3616(8) 0.495(12) 0.3948(7) 1 6.5(5)
C25 C 8 0.3444(8) 0.346(13) 0.3592(6) 1 6.5(5)
C26 C 8 0.3802(6) 0.322(11) 0.3132(5) 1 6.5(5)

# 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 O22 1.92(4) 1_555 6_545
Ga1 O21 1.94(5) 1_555 3_564
Ga1 O11 2.02(4) 1_555 1_555
Ga1 O12 2.04(5) 1_555 1_545
Ga1 O23 2.06(5) 1_555 3_554
Ga1 O01 2.09(3) 1_555 1_555
Ga1 P21 3.20(2) 1_555 6_545
O01 Ga1 2.09(3) 1_555 1_555
O01 O02 2.20(3) 1_555 4_655
O01 O02 2.35(3) 1_555 1_555
O01 O23 2.63(6) 1_555 3_554
O01 O12 2.69(5) 1_555 1_545
O01 O13 2.85(6) 1_555 1_555
O01 O13 3.00(6) 1_555 1_545
O01 O11 3.07(5) 1_555 1_555
O01 O21 3.14(5) 1_555 3_564
O02 O02 2.05(5) 1_555 4_655
O02 O13 2.14(4) 1_555 1_555
O02 O01 2.20(3) 1_555 4_655
O02 O01 2.35(3) 1_555 1_555
O02 O13 2.47(4) 1_555 4_665
O02 O02 3.05(5) 1_555 4_665
O03 O11 2.26(5) 1_555 6_545
O03 P11 2.87(4) 1_555 6_545
O03 O04 2.93(5) 1_555 1_545
O03 O22 3.04(6) 1_555 1_545
O03 O12 3.04(6) 1_555 6_545
O03 C25 3.20(4) 1_555 1_555
O04 O03 2.93(5) 1_555 1_565
O04 O04 2.98(3) 1_555 6_555
O04 O04 2.98(3) 1_555 6_545
O04 C15 3.12(3) 1_555 6_555
P11 O11 1.55(5) 1_555 1_555
P11 O13 1.56(3) 1_555 1_555
P11 O12 1.58(5) 1_555 1_555
P11 C14 1.75(2) 1_555 1_555
P11 C15 2.690(19) 1_555 1_555
P11 C13 2.73(2) 1_555 1_555
P11 O03 2.87(4) 1_555 6_555
O11 P11 1.55(5) 1_555 1_555
O11 Ga1 2.02(4) 1_555 1_555
O11 O03 2.26(5) 1_555 6_555
O11 O22 2.47(7) 1_555 6_545
O11 O13 2.60(5) 1_555 1_555
O11 O12 2.60(6) 1_555 1_545
O11 O12 2.64(6) 1_555 1_555
O11 C14 2.74(5) 1_555 1_555
O11 O21 3.02(7) 1_555 3_564
O11 O01 3.07(5) 1_555 1_555
O12 P11 1.58(5) 1_555 1_555
O12 Ga1 2.04(5) 1_555 1_565
O12 O13 2.47(6) 1_555 1_555
O12 O11 2.60(6) 1_555 1_565
O12 O11 2.64(6) 1_555 1_555
O12 O01 2.69(5) 1_555 1_565
O12 C14 2.75(5) 1_555 1_555
O12 O22 2.76(7) 1_555 6_555
O12 O23 2.95(6) 1_555 3_564
O12 O03 3.04(6) 1_555 6_555
O12 C15 3.06(5) 1_555 1_555
O13 P11 1.56(3) 1_555 1_555
O13 O02 2.14(4) 1_555 1_555
O13 O02 2.47(4) 1_555 4_665
O13 O12 2.47(6) 1_555 1_555
O13 C14 2.57(3) 1_555 1_555
O13 O11 2.60(5) 1_555 1_555
O13 O01 2.85(6) 1_555 1_555
O13 C13 2.87(4) 1_555 1_555
O13 O01 3.00(6) 1_555 1_565
O21 P21 1.52(5) 1_555 1_555
O21 Ga1 1.94(5) 1_555 3_565
O21 O22 2.45(7) 1_555 1_555
O21 O23 2.59(7) 1_555 1_555
O21 O22 2.68(6) 1_555 8_566
O21 O21 2.76(7) 1_555 8_566
O21 O23 2.81(7) 1_555 1_565
O21 C24 2.83(4) 1_555 1_555
O21 O11 3.02(7) 1_555 3_565
O21 P21 3.13(4) 1_555 8_566
O21 O01 3.14(5) 1_555 3_565
O22 P21 1.50(5) 1_555 1_555
O22 Ga1 1.92(4) 1_555 6_555
O22 O21 2.45(7) 1_555 1_555
O22 O11 2.47(7) 1_555 6_555
O22 O23 2.52(6) 1_555 1_555
O22 O21 2.68(6) 1_555 8_566
O22 C24 2.75(4) 1_555 1_555
O22 O12 2.76(7) 1_555 6_545
O22 C25 2.96(4) 1_555 1_555
O22 O03 3.04(6) 1_555 1_565
O22 O23 3.18(6) 1_555 8_556
O23 P21 1.53(5) 1_555 1_555
O23 Ga1 2.06(5) 1_555 3_555
O23 C24 2.26(4) 1_555 1_555
O23 O22 2.52(6) 1_555 1_555
O23 O21 2.59(7) 1_555 1_555
O23 O01 2.63(6) 1_555 3_555
O23 O21 2.81(7) 1_555 1_545
O23 O12 2.95(6) 1_555 3_565
O23 C23 3.07(4) 1_555 1_555
O23 C25 3.15(4) 1_555 1_555
O23 O22 3.18(6) 1_555 8_556
P21 O22 1.50(5) 1_555 1_555
P21 O21 1.52(5) 1_555 1_555
P21 O23 1.53(5) 1_555 1_555
P21 C24 1.76(2) 1_555 1_555
P21 C25 2.65(2) 1_555 1_555
P21 C23 2.80(2) 1_555 1_555
P21 O21 3.13(4) 1_555 8_566
P21 Ga1 3.20(2) 1_555 6_555
C01 C01 1.37979 1_555 2_655
C01 C21 1.44084 1_555 1_555
C01 C11 1.44097 1_555 1_555
C01 C11 2.38259 1_555 2_655
C01 C26 2.44739 1_555 1_555
C01 C12 2.44744 1_555 1_555
C01 C22 2.44749 1_555 1_555
C01 C16 2.44752 1_555 1_555
C01 C21 2.50509 1_555 2_655
C01 C12 2.84025 1_555 2_655
C01 C22 3.00078 1_555 2_655
C14 C15 1.38487 1_555 1_555
C14 C13 1.38508 1_555 1_555
C14 P11 1.75(2) 1_555 1_555
C14 C16 2.39885 1_555 1_555
C14 C12 2.39900 1_555 1_555
C14 O13 2.57(3) 1_555 1_555
C14 O11 2.74(5) 1_555 1_555
C14 O12 2.75(5) 1_555 1_555
C14 C11 2.76991 1_555 1_555
C15 C14 1.38487 1_555 1_555
C15 C16 1.38494 1_555 1_555
C15 C11 2.39880 1_555 1_555
C15 C13 2.39885 1_555 1_555
C15 P11 2.690(19) 1_555 1_555
C15 C12 2.77001 1_555 1_555
C15 O12 3.06(5) 1_555 1_555
C15 O04 3.12(3) 1_555 6_545
C16 C15 1.38494 1_555 1_555
C16 C11 1.38510 1_555 1_555
C16 C14 2.39885 1_555 1_555
C16 C12 2.39903 1_555 1_555
C16 C01 2.44752 1_555 1_555
C16 C13 2.77009 1_555 1_555
C16 C21 2.92246 1_555 1_555
C16 C26 3.03746 1_555 1_555
C11 C12 1.38493 1_555 1_555
C11 C16 1.38510 1_555 1_555
C11 C01 1.44097 1_555 1_555
C11 C01 2.38259 1_555 2_655
C11 C15 2.39880 1_555 1_555
C11 C13 2.39883 1_555 1_555
C11 C21 2.48590 1_555 1_555
C11 C22 2.72748 1_555 2_655
C11 C14 2.76991 1_555 1_555
C11 C21 2.83298 1_555 2_655
C11 C26 2.94950 1_555 1_555
C12 C11 1.38493 1_555 1_555
C12 C13 1.38508 1_555 1_555
C12 C14 2.39900 1_555 1_555
C12 C16 2.39903 1_555 1_555
C12 C01 2.44744 1_555 1_555
C12 C22 2.47964 1_555 2_655
C12 C21 2.70285 1_555 2_655
C12 C15 2.77001 1_555 1_555
C12 C01 2.84025 1_555 2_655
C13 C14 1.38508 1_555 1_555
C13 C12 1.38508 1_555 1_555
C13 C11 2.39883 1_555 1_555
C13 C15 2.39885 1_555 1_555
C13 P11 2.73(2) 1_555 1_555
C13 C16 2.77009 1_555 1_555
C13 O13 2.87(4) 1_555 1_555
C21 C26 1.38494 1_555 1_555
C21 C22 1.38512 1_555 1_555
C21 C01 1.44084 1_555 1_555
C21 C25 2.39899 1_555 1_555
C21 C23 2.39911 1_555 1_555
C21 C11 2.48590 1_555 1_555
C21 C01 2.50509 1_555 2_655
C21 C12 2.70285 1_555 2_655
C21 C24 2.77019 1_555 1_555
C21 C11 2.83298 1_555 2_655
C21 C16 2.92246 1_555 1_555
C22 C21 1.38512 1_555 1_555
C22 C23 1.38514 1_555 1_555
C22 C26 2.39894 1_555 1_555
C22 C24 2.39899 1_555 1_555
C22 C01 2.44749 1_555 1_555
C22 C12 2.47964 1_555 2_655
C22 C11 2.72748 1_555 2_655
C22 C25 2.77009 1_555 1_555
C22 C01 3.00078 1_555 2_655
C23 C24 1.38494 1_555 1_555
C23 C22 1.38514 1_555 1_555
C23 C25 2.39894 1_555 1_555
C23 C21 2.39911 1_555 1_555
C23 C26 2.77014 1_555 1_555
C23 P21 2.80(2) 1_555 1_555
C23 O23 3.07(4) 1_555 1_555
C24 C23 1.38494 1_555 1_555
C24 C25 1.38512 1_555 1_555
C24 P21 1.76(2) 1_555 1_555
C24 O23 2.26(4) 1_555 1_555
C24 C22 2.39899 1_555 1_555
C24 C26 2.39911 1_555 1_555
C24 O22 2.75(4) 1_555 1_555
C24 C21 2.77019 1_555 1_555
C24 O21 2.83(4) 1_555 1_555
C25 C24 1.38512 1_555 1_555
C25 C26 1.38514 1_555 1_555
C25 C23 2.39894 1_555 1_555
C25 C21 2.39899 1_555 1_555
C25 P21 2.65(2) 1_555 1_555
C25 C22 2.77009 1_555 1_555
C25 O22 2.96(4) 1_555 1_555
C25 O23 3.15(4) 1_555 1_555
C25 O03 3.20(4) 1_555 1_555
C26 C21 1.38494 1_555 1_555
C26 C25 1.38514 1_555 1_555
C26 C22 2.39894 1_555 1_555
C26 C24 2.39911 1_555 1_555
C26 C01 2.44739 1_555 1_555
C26 C23 2.77014 1_555 1_555
C26 C11 2.94950 1_555 1_555
C26 C16 3.03746 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
O21 Ga1 O22 88.1(18) 3_564 1_555 6_545
O11 Ga1 O21 99.1(19) 1_555 1_555 3_564
O11 Ga1 O22 77.6(19) 1_555 1_555 6_545
O12 Ga1 O11 79.8(17) 1_545 1_555 1_555
O12 Ga1 O21 176.7(16) 1_545 1_555 3_564
O12 Ga1 O22 88.6(18) 1_545 1_555 6_545
O23 Ga1 O12 92.2(18) 3_554 1_555 1_545
O23 Ga1 O11 171.2(19) 3_554 1_555 1_555
O23 Ga1 O21 89.1(19) 3_554 1_555 3_564
O23 Ga1 O22 106.2(19) 3_554 1_555 6_545
O01 Ga1 O23 78.6(15) 1_555 1_555 3_554
O01 Ga1 O12 81.2(15) 1_555 1_555 1_545
O01 Ga1 O11 96.3(16) 1_555 1_555 1_555
O01 Ga1 O21 101.9(15) 1_555 1_555 3_564
O01 Ga1 O22 169.0(15) 1_555 1_555 6_545
P21 Ga1 O01 171.5(13) 6_545 1_555 1_555
P21 Ga1 O23 103.6(12) 6_545 1_555 3_554
P21 Ga1 O12 106.7(13) 6_545 1_555 1_545
P21 Ga1 O11 82.4(13) 6_545 1_555 1_555
P21 Ga1 O21 70.1(12) 6_545 1_555 3_564
P21 Ga1 O22 18.1(13) 6_545 1_555 6_545
O02 O01 Ga1 143.5(19) 4_655 1_555 1_555
O02 O01 O02 53.4(13) 1_555 1_555 4_655
O02 O01 Ga1 138.4(18) 1_555 1_555 1_555
O23 O01 O02 171(2) 3_554 1_555 1_555
O23 O01 O02 119(2) 3_554 1_555 4_655
O23 O01 Ga1 50.1(11) 3_554 1_555 1_555
O12 O01 O23 67.3(16) 1_545 1_555 3_554
O12 O01 O02 115.7(16) 1_545 1_555 1_555
O12 O01 O02 95.3(17) 1_545 1_555 4_655
O12 O01 Ga1 48.5(12) 1_545 1_555 1_555
O13 O01 O12 92.8(14) 1_555 1_555 1_545
O13 O01 O23 141.2(15) 1_555 1_555 3_554
O13 O01 O02 47.6(10) 1_555 1_555 1_555
O13 O01 O02 95.0(14) 1_555 1_555 4_655
O13 O01 Ga1 91.5(14) 1_555 1_555 1_555
O13 O01 O13 121.5(15) 1_545 1_555 1_555
O13 O01 O12 51.2(13) 1_545 1_555 1_545
O13 O01 O23 72.5(16) 1_545 1_555 3_554
O13 O01 O02 102.6(14) 1_545 1_555 1_555
O13 O01 O02 54.2(11) 1_545 1_555 4_655
O13 O01 Ga1 92.2(14) 1_545 1_555 1_555
O11 O01 O13 103.3(13) 1_555 1_555 1_545
O11 O01 O13 52.0(11) 1_555 1_555 1_555
O11 O01 O12 53.3(13) 1_555 1_555 1_545
O11 O01 O23 90.8(14) 1_555 1_555 3_554
O11 O01 O02 97.5(15) 1_555 1_555 1_555
O11 O01 O02 125.8(15) 1_555 1_555 4_655
O11 O01 Ga1 40.9(10) 1_555 1_555 1_555
O21 O01 O11 58.2(13) 3_564 1_555 1_555
O21 O01 O13 124.2(14) 3_564 1_555 1_545
O21 O01 O13 89.4(15) 3_564 1_555 1_555
O21 O01 O12 85.7(15) 3_564 1_555 1_545
O21 O01 O23 57.5(14) 3_564 1_555 3_554
O21 O01 O02 130(2) 3_564 1_555 1_555
O21 O01 O02 175(2) 3_564 1_555 4_655
O21 O01 Ga1 37.3(10) 3_564 1_555 1_555
O13 O02 O02 126.6(12) 1_555 1_555 4_655
O01 O02 O13 140.1(13) 4_655 1_555 1_555
O01 O02 O02 66.9(12) 4_655 1_555 4_655
O01 O02 O01 126.6(13) 1_555 1_555 4_655
O01 O02 O13 78.5(14) 1_555 1_555 1_555
O01 O02 O02 59.7(11) 1_555 1_555 4_655
O13 O02 O01 142.7(12) 4_665 1_555 1_555
O13 O02 O01 79.6(13) 4_665 1_555 4_655
O13 O02 O13 97.6(13) 4_665 1_555 1_555
O13 O02 O02 135.9(10) 4_665 1_555 4_655
O02 O02 O13 44.1(10) 4_665 1_555 4_665
O02 O02 O01 120.3(11) 4_665 1_555 1_555
O02 O02 O01 113.1(12) 4_665 1_555 4_655
O02 O02 O13 53.4(12) 4_665 1_555 1_555
O02 O02 O02 179.9999991(2) 4_665 1_555 4_655
P11 O03 O11 32.6(13) 6_545 1_555 6_545
O04 O03 P11 101.5(14) 1_545 1_555 6_545
O04 O03 O11 109(2) 1_545 1_555 6_545
O22 O03 O04 111.7(17) 1_545 1_555 1_545
O22 O03 P11 85.6(13) 1_545 1_555 6_545
O22 O03 O11 53.1(15) 1_545 1_555 6_545
O12 O03 O22 104.5(14) 6_545 1_555 1_545
O12 O03 O04 115.2(16) 6_545 1_555 1_545
O12 O03 P11 30.8(11) 6_545 1_555 6_545
O12 O03 O11 57.4(15) 6_545 1_555 6_545
C25 O03 O12 98.0(15) 1_555 1_555 6_545
C25 O03 O22 118.4(15) 1_555 1_555 1_545
C25 O03 O04 108.5(11) 1_555 1_555 1_545
C25 O03 P11 128.8(15) 1_555 1_555 6_545
C25 O03 O11 141.5(18) 1_555 1_555 6_545
O04 O04 O03 97.3(14) 6_555 1_555 1_565
O04 O04 O04 118(2) 6_545 1_555 6_555
O04 O04 O03 132.4(18) 6_545 1_555 1_565
C15 O04 O04 142.6(17) 6_555 1_555 6_545
C15 O04 O04 82.5(9) 6_555 1_555 6_555
C15 O04 O03 68.0(10) 6_555 1_555 1_565
O13 P11 O11 113(3) 1_555 1_555 1_555
O12 P11 O13 104(3) 1_555 1_555 1_555
O12 P11 O11 115(3) 1_555 1_555 1_555
C14 P11 O12 111(2) 1_555 1_555 1_555
C14 P11 O13 101.4(17) 1_555 1_555 1_555
C14 P11 O11 112(2) 1_555 1_555 1_555
C15 P11 C14 27.1(4) 1_555 1_555 1_555
C15 P11 O12 87.7(19) 1_555 1_555 1_555
C15 P11 O13 121.2(16) 1_555 1_555 1_555
C15 P11 O11 113.6(18) 1_555 1_555 1_555
C13 P11 C15 52.5(4) 1_555 1_555 1_555
C13 P11 C14 25.7(4) 1_555 1_555 1_555
C13 P11 O12 129(2) 1_555 1_555 1_555
C13 P11 O13 78.7(16) 1_555 1_555 1_555
C13 P11 O11 111(2) 1_555 1_555 1_555
O03 P11 C13 111.8(10) 6_555 1_555 1_555
O03 P11 C15 75.0(8) 6_555 1_555 1_555
O03 P11 C14 92.0(10) 6_555 1_555 1_555
O03 P11 O12 80.4(19) 6_555 1_555 1_555
O03 P11 O13 163(2) 6_555 1_555 1_555
O03 P11 O11 51.6(17) 6_555 1_555 1_555
Ga1 O11 P11 135(2) 1_555 1_555 1_555
O03 O11 Ga1 129(2) 6_555 1_555 1_555
O03 O11 P11 96(2) 6_555 1_555 1_555
O22 O11 O03 79.7(18) 6_545 1_555 6_555
O22 O11 Ga1 49.3(13) 6_545 1_555 1_555
O22 O11 P11 173(3) 6_545 1_555 1_555
O13 O11 O22 150(2) 1_555 1_555 6_545
O13 O11 O03 129(2) 1_555 1_555 6_555
O13 O11 Ga1 100.8(17) 1_555 1_555 1_555
O13 O11 P11 33.7(14) 1_555 1_555 1_555
O12 O11 O13 101(2) 1_545 1_555 1_555
O12 O11 O22 66.0(19) 1_545 1_555 6_545
O12 O11 O03 118(2) 1_545 1_555 6_555
O12 O11 Ga1 50.4(14) 1_545 1_555 1_555
O12 O11 P11 121(3) 1_545 1_555 1_555
O12 O11 O12 154(3) 1_555 1_555 1_545
O12 O11 O13 56.4(16) 1_555 1_555 1_555
O12 O11 O22 140(2) 1_555 1_555 6_545
O12 O11 O03 76.3(18) 1_555 1_555 6_555
O12 O11 Ga1 139(2) 1_555 1_555 1_555
O12 O11 P11 33.1(17) 1_555 1_555 1_555
C14 O11 O12 61.6(14) 1_555 1_555 1_555
C14 O11 O12 95.8(18) 1_555 1_555 1_545
C14 O11 O13 57.4(12) 1_555 1_555 1_555
C14 O11 O22 147(2) 1_555 1_555 6_545
C14 O11 O03 85.6(17) 1_555 1_555 6_555
C14 O11 Ga1 138(2) 1_555 1_555 1_555
C14 O11 P11 36.4(13) 1_555 1_555 1_555
O21 O11 C14 154.4(16) 3_564 1_555 1_555
O21 O11 O12 105.1(19) 3_564 1_555 1_555
O21 O11 O12 89.8(18) 3_564 1_555 1_545
O21 O11 O13 97.0(15) 3_564 1_555 1_555
O21 O11 O22 57.6(15) 3_564 1_555 6_545
O21 O11 O03 114(2) 3_564 1_555 6_555
O21 O11 Ga1 39.5(12) 3_564 1_555 1_555
O21 O11 P11 121(2) 3_564 1_555 1_555
O01 O11 O21 62.1(12) 1_555 1_555 3_564
O01 O11 C14 100.9(14) 1_555 1_555 1_555
O01 O11 O12 112.0(17) 1_555 1_555 1_555
O01 O11 O12 56.0(14) 1_555 1_555 1_545
O01 O11 O13 59.6(14) 1_555 1_555 1_555
O01 O11 O22 91.7(17) 1_555 1_555 6_545
O01 O11 O03 171(2) 1_555 1_555 6_555
O01 O11 Ga1 42.8(10) 1_555 1_555 1_555
O01 O11 P11 92.9(19) 1_555 1_555 1_555
Ga1 O12 P11 134(3) 1_565 1_555 1_555
O13 O12 Ga1 111.0(19) 1_555 1_555 1_565
O13 O12 P11 37.9(15) 1_555 1_555 1_555
O11 O12 O13 139(2) 1_565 1_555 1_555
O11 O12 Ga1 49.8(14) 1_565 1_555 1_565
O11 O12 P11 174(2) 1_565 1_555 1_555
O11 O12 O11 154(3) 1_555 1_555 1_565
O11 O12 O13 61.0(16) 1_555 1_555 1_555
O11 O12 Ga1 113(2) 1_555 1_555 1_565
O11 O12 P11 32.4(16) 1_555 1_555 1_555
O01 O12 O11 116.2(19) 1_565 1_555 1_555
O01 O12 O11 70.7(16) 1_565 1_555 1_565
O01 O12 O13 70.9(16) 1_565 1_555 1_555
O01 O12 Ga1 50.3(11) 1_565 1_555 1_565
O01 O12 P11 108(2) 1_565 1_555 1_555
C14 O12 O01 122.6(18) 1_555 1_555 1_565
C14 O12 O11 61.0(13) 1_555 1_555 1_555
C14 O12 O11 139(2) 1_555 1_555 1_565
C14 O12 O13 58.5(13) 1_555 1_555 1_555
C14 O12 Ga1 169.2(19) 1_555 1_555 1_565
C14 O12 P11 36.2(13) 1_555 1_555 1_555
O22 O12 C14 142.8(18) 6_555 1_555 1_555
O22 O12 O01 94.1(17) 6_555 1_555 1_565
O22 O12 O11 99(2) 6_555 1_555 1_555
O22 O12 O11 54.6(17) 6_555 1_555 1_565
O22 O12 O13 142(2) 6_555 1_555 1_555
O22 O12 Ga1 43.9(12) 6_555 1_555 1_565
O22 O12 P11 131(3) 6_555 1_555 1_555
O23 O12 O22 67.5(15) 3_564 1_555 6_555
O23 O12 C14 126.0(18) 3_564 1_555 1_555
O23 O12 O01 55.4(13) 3_564 1_555 1_565
O23 O12 O11 73.2(18) 3_564 1_555 1_555
O23 O12 O11 94(2) 3_564 1_555 1_565
O23 O12 O13 75.5(16) 3_564 1_555 1_555
O23 O12 Ga1 44.2(13) 3_564 1_555 1_565
O23 O12 P11 90(2) 3_564 1_555 1_555
O03 O12 O23 96.7(17) 6_555 1_555 3_564
O03 O12 O22 71.8(16) 6_555 1_555 6_555
O03 O12 C14 72.1(12) 6_555 1_555 1_555
O03 O12 O01 152(2) 6_555 1_555 1_565
O03 O12 O11 46.3(13) 6_555 1_555 1_555
O03 O12 O11 115.4(18) 6_555 1_555 1_565
O03 O12 O13 105.2(19) 6_555 1_555 1_555
O03 O12 Ga1 111(2) 6_555 1_555 1_565
O03 O12 P11 68.8(17) 6_555 1_555 1_555
C15 O12 O03 67.5(11) 1_555 1_555 6_555
C15 O12 O23 150.3(18) 1_555 1_555 3_564
C15 O12 O22 125.1(15) 1_555 1_555 6_555
C15 O12 C14 26.9(4) 1_555 1_555 1_555
C15 O12 O01 136.9(19) 1_555 1_555 1_565
C15 O12 O11 78.0(15) 1_555 1_555 1_555
C15 O12 O11 115.3(18) 1_555 1_555 1_565
C15 O12 O13 84.5(15) 1_555 1_555 1_555
C15 O12 Ga1 163.9(19) 1_555 1_555 1_565
C15 O12 P11 61.3(16) 1_555 1_555 1_555
O02 O13 P11 146(3) 1_555 1_555 1_555
O02 O13 O02 82.4(13) 4_665 1_555 1_555
O02 O13 P11 131(3) 4_665 1_555 1_555
O12 O13 O02 94(2) 1_555 1_555 4_665
O12 O13 O02 174.4(19) 1_555 1_555 1_555
O12 O13 P11 38.3(17) 1_555 1_555 1_555
C14 O13 O12 66.2(12) 1_555 1_555 1_555
C14 O13 O02 120.8(16) 1_555 1_555 4_665
C14 O13 O02 119.4(18) 1_555 1_555 1_555
C14 O13 P11 41.9(11) 1_555 1_555 1_555
O11 O13 C14 64.0(12) 1_555 1_555 1_555
O11 O13 O12 62.6(15) 1_555 1_555 1_555
O11 O13 O02 154(2) 1_555 1_555 4_665
O11 O13 O02 119(2) 1_555 1_555 1_555
O11 O13 P11 33.4(16) 1_555 1_555 1_555
O01 O13 O11 68.4(15) 1_555 1_555 1_555
O01 O13 C14 111.6(17) 1_555 1_555 1_555
O01 O13 O12 125.5(17) 1_555 1_555 1_555
O01 O13 O02 123.9(13) 1_555 1_555 4_665
O01 O13 O02 53.9(12) 1_555 1_555 1_555
O01 O13 P11 101(2) 1_555 1_555 1_555
C13 O13 O01 101.1(16) 1_555 1_555 1_555
C13 O13 O11 81.8(14) 1_555 1_555 1_555
C13 O13 C14 28.8(4) 1_555 1_555 1_555
C13 O13 O12 94.2(14) 1_555 1_555 1_555
C13 O13 O02 114.7(12) 1_555 1_555 4_665
C13 O13 O02 91.3(14) 1_555 1_555 1_555
C13 O13 P11 69.0(15) 1_555 1_555 1_555
O01 O13 C13 137.0(17) 1_565 1_555 1_555
O01 O13 O01 121.5(15) 1_565 1_555 1_555
O01 O13 O11 107.5(16) 1_565 1_555 1_555
O01 O13 C14 117.9(17) 1_565 1_555 1_555
O01 O13 O12 57.9(15) 1_565 1_555 1_555
O01 O13 O02 46.2(10) 1_565 1_555 4_665
O01 O13 O02 117.0(14) 1_565 1_555 1_555
O01 O13 P11 96(2) 1_565 1_555 1_555
Ga1 O21 P21 140(3) 3_565 1_555 1_555
O22 O21 Ga1 154(3) 1_555 1_555 3_565
O22 O21 P21 35.6(17) 1_555 1_555 1_555
O23 O21 O22 60.1(18) 1_555 1_555 1_555
O23 O21 Ga1 109(2) 1_555 1_555 3_565
O23 O21 P21 32.2(16) 1_555 1_555 1_555
O22 O21 O23 116(2) 8_566 1_555 1_555
O22 O21 O22 115.2(18) 8_566 1_555 1_555
O22 O21 Ga1 45.5(14) 8_566 1_555 3_565
O22 O21 P21 136(3) 8_566 1_555 1_555
O21 O21 O22 53.5(18) 8_566 1_555 8_566
O21 O21 O23 89(2) 8_566 1_555 1_555
O21 O21 O22 61.7(18) 8_566 1_555 1_555
O21 O21 Ga1 97(3) 8_566 1_555 3_565
O21 O21 P21 89(2) 8_566 1_555 1_555
O23 O21 O21 119(2) 1_565 1_555 8_566
O23 O21 O22 70.7(17) 1_565 1_555 8_566
O23 O21 O23 142(2) 1_565 1_555 1_555
O23 O21 O22 155(3) 1_565 1_555 1_555
O23 O21 Ga1 47.2(13) 1_565 1_555 3_565
O23 O21 P21 152(2) 1_565 1_555 1_555
C24 O21 O23 118.5(15) 1_555 1_555 1_565
C24 O21 O21 122(2) 1_555 1_555 8_566
C24 O21 O22 165(2) 1_555 1_555 8_566
C24 O21 O23 49.1(11) 1_555 1_555 1_555
C24 O21 O22 62.3(14) 1_555 1_555 1_555
C24 O21 Ga1 130.5(18) 1_555 1_555 3_565
C24 O21 P21 33.3(12) 1_555 1_555 1_555
O11 O21 C24 115.2(16) 3_565 1_555 1_555
O11 O21 O23 88.5(18) 3_565 1_555 1_565
O11 O21 O21 76(2) 3_565 1_555 8_566
O11 O21 O22 50.9(15) 3_565 1_555 8_566
O11 O21 O23 72.7(17) 3_565 1_555 1_555
O11 O21 O22 115(2) 3_565 1_555 1_555
O11 O21 Ga1 41.4(13) 3_565 1_555 3_565
O11 O21 P21 104(2) 3_565 1_555 1_555
P21 O21 O11 70.6(13) 8_566 1_555 3_565
P21 O21 C24 150.6(17) 8_566 1_555 1_555
P21 O21 O23 89.8(15) 8_566 1_555 1_565
P21 O21 O21 29.1(13) 8_566 1_555 8_566
P21 O21 O22 28.7(11) 8_566 1_555 8_566
P21 O21 O23 113.4(17) 8_566 1_555 1_555
P21 O21 O22 88.8(15) 8_566 1_555 1_555
P21 O21 Ga1 74.2(14) 8_566 1_555 3_565
P21 O21 P21 118(2) 8_566 1_555 1_555
O01 O21 P21 114.9(17) 3_565 1_555 8_566
O01 O21 O11 59.7(13) 3_565 1_555 3_565
O01 O21 C24 90.7(12) 3_565 1_555 1_555
O01 O21 O23 52.2(13) 3_565 1_555 1_565
O01 O21 O21 134(3) 3_565 1_555 8_566
O01 O21 O22 86.2(17) 3_565 1_555 8_566
O01 O21 O23 89.9(17) 3_565 1_555 1_555
O01 O21 O22 148(2) 3_565 1_555 1_555
O01 O21 Ga1 40.8(10) 3_565 1_555 3_565
O01 O21 P21 113(2) 3_565 1_555 1_555
Ga1 O22 P21 138(3) 6_555 1_555 1_555
O21 O22 Ga1 108(2) 1_555 1_555 6_555
O21 O22 P21 36.1(19) 1_555 1_555 1_555
O11 O22 O21 93(2) 6_555 1_555 1_555
O11 O22 Ga1 53.1(14) 6_555 1_555 6_555
O11 O22 P21 125(3) 6_555 1_555 1_555
O23 O22 O11 155(3) 1_555 1_555 6_555
O23 O22 O21 62.6(19) 1_555 1_555 1_555
O23 O22 Ga1 127(2) 1_555 1_555 6_555
O23 O22 P21 34.0(19) 1_555 1_555 1_555
O21 O22 O23 92.0(18) 8_566 1_555 1_555
O21 O22 O11 71.5(18) 8_566 1_555 6_555
O21 O22 O21 64.8(18) 8_566 1_555 1_555
O21 O22 Ga1 46.3(12) 8_566 1_555 6_555
O21 O22 P21 92(2) 8_566 1_555 1_555
C24 O22 O21 127.8(19) 1_555 1_555 8_566
C24 O22 O23 50.6(11) 1_555 1_555 1_555
C24 O22 O11 126(2) 1_555 1_555 6_555
C24 O22 O21 65.6(14) 1_555 1_555 1_555
C24 O22 Ga1 173.9(14) 1_555 1_555 6_555
C24 O22 P21 35.9(12) 1_555 1_555 1_555
O12 O22 C24 138.4(18) 6_545 1_555 1_555
O12 O22 O21 93.8(16) 6_545 1_555 8_566
O12 O22 O23 143(3) 6_545 1_555 1_555
O12 O22 O11 59.4(16) 6_545 1_555 6_555
O12 O22 O21 150(2) 6_545 1_555 1_555
O12 O22 Ga1 47.5(13) 6_545 1_555 6_555
O12 O22 P21 174(3) 6_545 1_555 1_555
C25 O22 O12 110.6(17) 1_555 1_555 6_545
C25 O22 C24 27.8(3) 1_555 1_555 1_555
C25 O22 O21 156(2) 1_555 1_555 8_566
C25 O22 O23 69.6(13) 1_555 1_555 1_555
C25 O22 O11 119.3(17) 1_555 1_555 6_555
C25 O22 O21 91.9(15) 1_555 1_555 1_555
C25 O22 Ga1 158(2) 1_555 1_555 6_555
C25 O22 P21 63.5(15) 1_555 1_555 1_555
O03 O22 C25 76.9(11) 1_565 1_555 1_555
O03 O22 O12 91.9(17) 1_565 1_555 6_545
O03 O22 C24 78.8(12) 1_565 1_555 1_555
O03 O22 O21 102(2) 1_565 1_555 8_566
O03 O22 O23 122(2) 1_565 1_555 1_555
O03 O22 O11 47.2(14) 1_565 1_555 6_555
O03 O22 O21 73.5(19) 1_565 1_555 1_555
O03 O22 Ga1 100(2) 1_565 1_555 6_555
O03 O22 P21 89(2) 1_565 1_555 1_555
O23 O22 O03 138.4(18) 8_556 1_555 1_565
O23 O22 C25 138(2) 8_556 1_555 1_555
O23 O22 O12 59.0(14) 8_556 1_555 6_545
O23 O22 C24 143(2) 8_556 1_555 1_555
O23 O22 O21 56.5(14) 8_556 1_555 8_566
O23 O22 O23 95.3(17) 8_556 1_555 1_555
O23 O22 O11 91.2(16) 8_556 1_555 6_555
O23 O22 O21 116.0(18) 8_556 1_555 1_555
O23 O22 Ga1 38.5(12) 8_556 1_555 6_555
O23 O22 P21 123(2) 8_556 1_555 1_555
Ga1 O23 P21 147(2) 3_555 1_555 1_555
C24 O23 Ga1 147(2) 1_555 1_555 3_555
C24 O23 P21 51.1(14) 1_555 1_555 1_555
O22 O23 C24 69.8(14) 1_555 1_555 1_555
O22 O23 Ga1 115(2) 1_555 1_555 3_555
O22 O23 P21 33.3(18) 1_555 1_555 1_555
O21 O23 O22 57.3(19) 1_555 1_555 1_555
O21 O23 C24 70.9(17) 1_555 1_555 1_555
O21 O23 Ga1 141(2) 1_555 1_555 3_555
O21 O23 P21 32.0(19) 1_555 1_555 1_555
O01 O23 O21 147(2) 3_555 1_555 1_555
O01 O23 O22 155(3) 3_555 1_555 1_555
O01 O23 C24 110.2(15) 3_555 1_555 1_555
O01 O23 Ga1 51.3(12) 3_555 1_555 3_555
O01 O23 P21 161(2) 3_555 1_555 1_555
O21 O23 O01 70.3(17) 1_545 1_555 3_555
O21 O23 O21 142(2) 1_545 1_555 1_555
O21 O23 O22 86(2) 1_545 1_555 1_555
O21 O23 C24 108(2) 1_545 1_555 1_555
O21 O23 Ga1 43.7(14) 1_545 1_555 3_555
O21 O23 P21 117(3) 1_545 1_555 1_555
O12 O23 O21 87.3(18) 3_565 1_555 1_545
O12 O23 O01 57.3(13) 3_565 1_555 3_555
O12 O23 O21 108(2) 3_565 1_555 1_555
O12 O23 O22 130.5(17) 3_565 1_555 1_555
O12 O23 C24 156.6(18) 3_565 1_555 1_555
O12 O23 Ga1 43.6(12) 3_565 1_555 3_555
O12 O23 P21 137(3) 3_565 1_555 1_555
C23 O23 O12 131.9(16) 1_555 1_555 3_565
C23 O23 O21 122.8(17) 1_555 1_555 1_545
C23 O23 O01 95.6(12) 1_555 1_555 3_555
C23 O23 O21 72.2(15) 1_555 1_555 1_555
C23 O23 O22 91.4(16) 1_555 1_555 1_555
C23 O23 C24 24.7(4) 1_555 1_555 1_555
C23 O23 Ga1 145.3(18) 1_555 1_555 3_555
C23 O23 P21 65.2(16) 1_555 1_555 1_555
C25 O23 C23 45.4(5) 1_555 1_555 1_555
C25 O23 O12 165.2(19) 1_555 1_555 3_565
C25 O23 O21 85.4(16) 1_555 1_555 1_545
C25 O23 O01 108.1(14) 1_555 1_555 3_555
C25 O23 O21 85.2(17) 1_555 1_555 1_555
C25 O23 O22 61.8(12) 1_555 1_555 1_555
C25 O23 C24 23.0(5) 1_555 1_555 1_555
C25 O23 Ga1 127(2) 1_555 1_555 3_555
C25 O23 P21 57.3(15) 1_555 1_555 1_555
O22 O23 C25 128.9(17) 8_556 1_555 1_555
O22 O23 C23 174(2) 8_556 1_555 1_555
O22 O23 O12 53.4(13) 8_556 1_555 3_565
O22 O23 O21 52.8(15) 8_556 1_555 1_545
O22 O23 O01 86.2(17) 8_556 1_555 3_555
O22 O23 O21 109.0(17) 8_556 1_555 1_555
O22 O23 O22 84.7(17) 8_556 1_555 1_555
O22 O23 C24 150(2) 8_556 1_555 1_555
O22 O23 Ga1 35.4(11) 8_556 1_555 3_555
O22 O23 P21 113(2) 8_556 1_555 1_555
O21 P21 O22 108(3) 1_555 1_555 1_555
O23 P21 O21 116(3) 1_555 1_555 1_555
O23 P21 O22 113(3) 1_555 1_555 1_555
C24 P21 O23 86.3(18) 1_555 1_555 1_555
C24 P21 O21 118(2) 1_555 1_555 1_555
C24 P21 O22 114(2) 1_555 1_555 1_555
C25 P21 C24 28.4(4) 1_555 1_555 1_555
C25 P21 O23 93.7(19) 1_555 1_555 1_555
C25 P21 O21 137(2) 1_555 1_555 1_555
C25 P21 O22 86.1(18) 1_555 1_555 1_555
C23 P21 C25 52.1(4) 1_555 1_555 1_555
C23 P21 C24 24.0(4) 1_555 1_555 1_555
C23 P21 O23 84.9(16) 1_555 1_555 1_555
C23 P21 O21 97.4(18) 1_555 1_555 1_555
C23 P21 O22 136.5(18) 1_555 1_555 1_555
O21 P21 C23 159.2(14) 8_566 1_555 1_555
O21 P21 C25 145.2(13) 8_566 1_555 1_555
O21 P21 C24 171.1(15) 8_566 1_555 1_555
O21 P21 O23 101.6(18) 8_566 1_555 1_555
O21 P21 O21 62(2) 8_566 1_555 1_555
O21 P21 O22 59.1(18) 8_566 1_555 1_555
Ga1 P21 O21 35.7(9) 6_555 1_555 8_566
Ga1 P21 C23 158.4(9) 6_555 1_555 1_555
Ga1 P21 C25 109.5(9) 6_555 1_555 1_555
Ga1 P21 C24 137.6(13) 6_555 1_555 1_555
Ga1 P21 O23 109.7(18) 6_555 1_555 1_555
Ga1 P21 O21 90.4(17) 6_555 1_555 1_555
Ga1 P21 O22 23.4(14) 6_555 1_555 1_555
C21 C01 C01 125.265 1_555 1_555 2_655
C11 C01 C21 119.224 1_555 1_555 1_555
C11 C01 C01 115.254 1_555 1_555 2_655
C11 C01 C11 148.410 2_655 1_555 1_555
C11 C01 C21 92.279 2_655 1_555 1_555
C11 C01 C01 33.161 2_655 1_555 2_655
C26 C01 C11 115.578 1_555 1_555 2_655
C26 C01 C11 95.153 1_555 1_555 1_555
C26 C01 C21 29.345 1_555 1_555 1_555
C26 C01 C01 147.354 1_555 1_555 2_655
C12 C01 C26 112.730 1_555 1_555 1_555
C12 C01 C11 122.661 1_555 1_555 2_655
C12 C01 C11 29.345 1_555 1_555 1_555
C12 C01 C21 141.610 1_555 1_555 1_555
C12 C01 C01 91.470 1_555 1_555 2_655
C22 C01 C12 168.550 1_555 1_555 1_555
C22 C01 C26 58.693 1_555 1_555 1_555
C22 C01 C11 68.746 1_555 1_555 2_655
C22 C01 C11 139.588 1_555 1_555 1_555
C22 C01 C21 29.349 1_555 1_555 1_555
C22 C01 C01 99.465 1_555 1_555 2_655
C16 C01 C22 110.318 1_555 1_555 1_555
C16 C01 C12 58.695 1_555 1_555 1_555
C16 C01 C26 76.710 1_555 1_555 1_555
C16 C01 C11 160.972 1_555 1_555 2_655
C16 C01 C11 29.350 1_555 1_555 1_555
C16 C01 C21 93.857 1_555 1_555 1_555
C16 C01 C01 135.904 1_555 1_555 2_655
C21 C01 C16 109.015 2_655 1_555 1_555
C21 C01 C22 123.674 2_655 1_555 1_555
C21 C01 C12 66.140 2_655 1_555 1_555
C21 C01 C26 170.579 2_655 1_555 1_555
C21 C01 C11 61.081 2_655 1_555 2_655
C21 C01 C11 87.411 2_655 1_555 1_555
C21 C01 C21 152.122 2_655 1_555 1_555
C21 C01 C01 28.009 2_655 1_555 2_655
C12 C01 C21 86.985 2_655 1_555 2_655
C12 C01 C16 163.556 2_655 1_555 1_555
C12 C01 C22 55.331 2_655 1_555 1_555
C12 C01 C12 134.896 2_655 1_555 1_555
C12 C01 C26 87.956 2_655 1_555 1_555
C12 C01 C11 29.102 2_655 1_555 2_655
C12 C01 C11 162.749 2_655 1_555 1_555
C12 C01 C21 69.714 2_655 1_555 1_555
C12 C01 C01 59.476 2_655 1_555 2_655
C22 C01 C12 112.963 2_655 1_555 2_655
C22 C01 C21 27.286 2_655 1_555 2_655
C22 C01 C16 82.422 2_655 1_555 1_555
C22 C01 C22 132.502 2_655 1_555 1_555
C22 C01 C12 52.969 2_655 1_555 1_555
C22 C01 C26 159.073 2_655 1_555 1_555
C22 C01 C11 85.008 2_655 1_555 2_655
C22 C01 C11 65.094 2_655 1_555 1_555
C22 C01 C21 157.415 2_655 1_555 1_555
C22 C01 C01 53.563 2_655 1_555 2_655
C13 C14 C15 120.000 1_555 1_555 1_555
P11 C14 C13 121.1(7) 1_555 1_555 1_555
P11 C14 C15 117.8(8) 1_555 1_555 1_555
C16 C14 P11 146.9(9) 1_555 1_555 1_555
C16 C14 C13 90.004 1_555 1_555 1_555
C16 C14 C15 29.996 1_555 1_555 1_555
C12 C14 C16 60.003 1_555 1_555 1_555
C12 C14 P11 150.0(6) 1_555 1_555 1_555
C12 C14 C13 30.001 1_555 1_555 1_555
C12 C14 C15 89.999 1_555 1_555 1_555
O13 C14 C12 114.1(7) 1_555 1_555 1_555
O13 C14 C16 151.6(10) 1_555 1_555 1_555
O13 C14 P11 36.7(9) 1_555 1_555 1_555
O13 C14 C13 87.9(8) 1_555 1_555 1_555
O13 C14 C15 141.2(11) 1_555 1_555 1_555
O11 C14 O13 58.6(11) 1_555 1_555 1_555
O11 C14 C12 143.2(9) 1_555 1_555 1_555
O11 C14 C16 144.1(8) 1_555 1_555 1_555
O11 C14 P11 31.8(12) 1_555 1_555 1_555
O11 C14 C13 117.2(9) 1_555 1_555 1_555
O11 C14 C15 118.2(8) 1_555 1_555 1_555
O12 C14 O11 57.4(13) 1_555 1_555 1_555
O12 C14 O13 55.3(12) 1_555 1_555 1_555
O12 C14 C12 152.8(10) 1_555 1_555 1_555
O12 C14 C16 115.7(9) 1_555 1_555 1_555
O12 C14 P11 32.3(13) 1_555 1_555 1_555
O12 C14 C13 141.0(9) 1_555 1_555 1_555
O12 C14 C15 89.2(9) 1_555 1_555 1_555
C11 C14 O12 139.8(9) 1_555 1_555 1_555
C11 C14 O11 158.5(8) 1_555 1_555 1_555
C11 C14 O13 138.0(6) 1_555 1_555 1_555
C11 C14 C12 29.999 1_555 1_555 1_555
C11 C14 C16 30.004 1_555 1_555 1_555
C11 C14 P11 169.7(10) 1_555 1_555 1_555
C11 C14 C13 60.001 1_555 1_555 1_555
C11 C14 C15 60.000 1_555 1_555 1_555
C16 C15 C14 120.010 1_555 1_555 1_555
C11 C15 C16 30.007 1_555 1_555 1_555
C11 C15 C14 90.002 1_555 1_555 1_555
C13 C15 C11 60.000 1_555 1_555 1_555
C13 C15 C16 90.007 1_555 1_555 1_555
C13 C15 C14 30.002 1_555 1_555 1_555
P11 C15 C13 64.7(5) 1_555 1_555 1_555
P11 C15 C11 124.3(5) 1_555 1_555 1_555
P11 C15 C16 153.8(4) 1_555 1_555 1_555
P11 C15 C14 35.1(5) 1_555 1_555 1_555
C12 C15 P11 94.5(5) 1_555 1_555 1_555
C12 C15 C13 30.002 1_555 1_555 1_555
C12 C15 C11 29.998 1_555 1_555 1_555
C12 C15 C16 60.006 1_555 1_555 1_555
C12 C15 C14 60.004 1_555 1_555 1_555
O12 C15 C12 118.2(8) 1_555 1_555 1_555
O12 C15 P11 31.0(10) 1_555 1_555 1_555
O12 C15 C13 91.1(8) 1_555 1_555 1_555
O12 C15 C11 143.1(8) 1_555 1_555 1_555
O12 C15 C16 155.8(9) 1_555 1_555 1_555
O12 C15 C14 63.9(8) 1_555 1_555 1_555
O04 C15 O12 109.2(11) 6_545 1_555 1_555
O04 C15 C12 107.6(6) 6_545 1_555 1_555
O04 C15 P11 101.0(8) 6_545 1_555 1_555
O04 C15 C13 108.4(6) 6_545 1_555 1_555
O04 C15 C11 102.0(6) 6_545 1_555 1_555
O04 C15 C16 93.4(7) 6_545 1_555 1_555
O04 C15 C14 104.1(6) 6_545 1_555 1_555
C11 C16 C15 119.989 1_555 1_555 1_555
C14 C16 C11 89.995 1_555 1_555 1_555
C14 C16 C15 29.994 1_555 1_555 1_555
C12 C16 C14 60.002 1_555 1_555 1_555
C12 C16 C11 29.993 1_555 1_555 1_555
C12 C16 C15 89.996 1_555 1_555 1_555
C01 C16 C12 60.651 1_555 1_555 1_555
C01 C16 C14 120.653 1_555 1_555 1_555
C01 C16 C11 30.658 1_555 1_555 1_555
C01 C16 C15 150.647 1_555 1_555 1_555
C13 C16 C01 90.652 1_555 1_555 1_555
C13 C16 C12 30.001 1_555 1_555 1_555
C13 C16 C14 30.001 1_555 1_555 1_555
C13 C16 C11 59.994 1_555 1_555 1_555
C13 C16 C15 59.995 1_555 1_555 1_555
C21 C16 C13 116.231 1_555 1_555 1_555
C21 C16 C01 29.466 1_555 1_555 1_555
C21 C16 C12 87.129 1_555 1_555 1_555
C21 C16 C14 144.648 1_555 1_555 1_555
C21 C16 C11 58.088 1_555 1_555 1_555
C21 C16 C15 166.097 1_555 1_555 1_555
C26 C16 C21 26.785 1_555 1_555 1_555
C26 C16 C13 118.950 1_555 1_555 1_555
C26 C16 C01 51.643 1_555 1_555 1_555
C26 C16 C12 96.410 1_555 1_555 1_555
C26 C16 C14 136.614 1_555 1_555 1_555
C26 C16 C11 73.107 1_555 1_555 1_555
C26 C16 C15 140.783 1_555 1_555 1_555
C16 C11 C12 120.009 1_555 1_555 1_555
C01 C11 C16 119.993 1_555 1_555 1_555
C01 C11 C12 119.998 1_555 1_555 1_555
C01 C11 C01 31.585 2_655 1_555 1_555
C01 C11 C16 141.280 2_655 1_555 1_555
C01 C11 C12 94.103 2_655 1_555 1_555
C15 C11 C01 160.442 1_555 1_555 2_655
C15 C11 C01 149.996 1_555 1_555 1_555
C15 C11 C16 30.003 1_555 1_555 1_555
C15 C11 C12 90.006 1_555 1_555 1_555
C13 C11 C15 60.001 1_555 1_555 1_555
C13 C11 C01 122.222 1_555 1_555 2_655
C13 C11 C01 150.003 1_555 1_555 1_555
C13 C11 C16 90.004 1_555 1_555 1_555
C13 C11 C12 30.005 1_555 1_555 1_555
C21 C11 C13 163.517 1_555 1_555 1_555
C21 C11 C15 122.356 1_555 1_555 1_555
C21 C11 C01 61.892 1_555 1_555 2_655
C21 C11 C01 30.387 1_555 1_555 1_555
C21 C11 C16 93.685 1_555 1_555 1_555
C21 C11 C12 142.960 1_555 1_555 1_555
C22 C11 C21 113.678 2_655 1_555 1_555
C22 C11 C13 78.015 2_655 1_555 1_555
C22 C11 C15 108.679 2_655 1_555 1_555
C22 C11 C01 56.752 2_655 1_555 2_655
C22 C11 C01 86.273 2_655 1_555 1_555
C22 C11 C16 119.323 2_655 1_555 1_555
C22 C11 C12 64.868 2_655 1_555 1_555
C14 C11 C22 93.731 1_555 1_555 2_655
C14 C11 C21 149.608 1_555 1_555 1_555
C14 C11 C13 30.003 1_555 1_555 1_555
C14 C11 C15 29.998 1_555 1_555 1_555
C14 C11 C01 148.420 1_555 1_555 2_655
C14 C11 C01 179.994 1_555 1_555 1_555
C14 C11 C16 60.001 1_555 1_555 1_555
C14 C11 C12 60.008 1_555 1_555 1_555
C21 C11 C14 117.955 2_655 1_555 1_555
C21 C11 C22 28.768 2_655 1_555 2_655
C21 C11 C21 92.145 2_655 1_555 1_555
C21 C11 C13 94.389 2_655 1_555 1_555
C21 C11 C15 137.335 2_655 1_555 1_555
C21 C11 C01 30.543 2_655 1_555 2_655
C21 C11 C01 62.050 2_655 1_555 1_555
C21 C11 C16 143.602 2_655 1_555 1_555
C21 C11 C12 70.352 2_655 1_555 1_555
C26 C11 C21 117.190 1_555 1_555 2_655
C26 C11 C14 124.263 1_555 1_555 1_555
C26 C11 C22 141.404 1_555 1_555 2_655
C26 C11 C21 27.889 1_555 1_555 1_555
C26 C11 C13 138.457 1_555 1_555 1_555
C26 C11 C15 103.106 1_555 1_555 1_555
C26 C11 C01 86.753 1_555 1_555 2_655
C26 C11 C01 55.732 1_555 1_555 1_555
C26 C11 C16 80.191 1_555 1_555 1_555
C26 C11 C12 137.164 1_555 1_555 1_555
C13 C12 C11 119.994 1_555 1_555 1_555
C14 C12 C13 30.001 1_555 1_555 1_555
C14 C12 C11 89.993 1_555 1_555 1_555
C16 C12 C14 59.995 1_555 1_555 1_555
C16 C12 C13 89.997 1_555 1_555 1_555
C16 C12 C11 29.998 1_555 1_555 1_555
C01 C12 C16 60.655 1_555 1_555 1_555
C01 C12 C14 120.650 1_555 1_555 1_555
C01 C12 C13 150.651 1_555 1_555 1_555
C01 C12 C11 30.657 1_555 1_555 1_555
C22 C12 C01 75.037 2_655 1_555 1_555
C22 C12 C16 95.566 2_655 1_555 1_555
C22 C12 C14 110.626 2_655 1_555 1_555
C22 C12 C13 110.533 2_655 1_555 1_555
C22 C12 C11 84.758 2_655 1_555 1_555
C21 C12 C22 30.618 2_655 1_555 2_655
C21 C12 C01 57.954 2_655 1_555 1_555
C21 C12 C16 104.287 2_655 1_555 1_555
C21 C12 C14 140.417 2_655 1_555 1_555
C21 C12 C13 138.371 2_655 1_555 1_555
C21 C12 C11 80.794 2_655 1_555 1_555
C15 C12 C21 125.974 1_555 1_555 2_655
C15 C12 C22 105.031 1_555 1_555 2_655
C15 C12 C01 90.653 1_555 1_555 1_555
C15 C12 C16 29.999 1_555 1_555 1_555
C15 C12 C14 29.997 1_555 1_555 1_555
C15 C12 C13 59.998 1_555 1_555 1_555
C15 C12 C11 59.996 1_555 1_555 1_555
C01 C12 C15 114.248 2_655 1_555 1_555
C01 C12 C21 30.001 2_655 1_555 2_655
C01 C12 C22 54.270 2_655 1_555 2_655
C01 C12 C01 29.054 2_655 1_555 1_555
C01 C12 C16 85.465 2_655 1_555 1_555
C01 C12 C14 142.225 2_655 1_555 1_555
C01 C12 C13 163.413 2_655 1_555 1_555
C01 C12 C11 56.795 2_655 1_555 1_555
C12 C13 C14 119.997 1_555 1_555 1_555
C11 C13 C12 30.001 1_555 1_555 1_555
C11 C13 C14 89.996 1_555 1_555 1_555
C15 C13 C11 59.999 1_555 1_555 1_555
C15 C13 C12 90.000 1_555 1_555 1_555
C15 C13 C14 29.997 1_555 1_555 1_555
P11 C13 C15 62.8(4) 1_555 1_555 1_555
P11 C13 C11 122.4(5) 1_555 1_555 1_555
P11 C13 C12 151.9(5) 1_555 1_555 1_555
P11 C13 C14 33.2(4) 1_555 1_555 1_555
C16 C13 P11 92.6(5) 1_555 1_555 1_555
C16 C13 C15 29.998 1_555 1_555 1_555
C16 C13 C11 30.001 1_555 1_555 1_555
C16 C13 C12 60.003 1_555 1_555 1_555
C16 C13 C14 59.995 1_555 1_555 1_555
O13 C13 C16 117.1(8) 1_555 1_555 1_555
O13 C13 P11 32.3(6) 1_555 1_555 1_555
O13 C13 C15 90.2(7) 1_555 1_555 1_555
O13 C13 C11 141.8(9) 1_555 1_555 1_555
O13 C13 C12 154.9(8) 1_555 1_555 1_555
O13 C13 C14 63.3(6) 1_555 1_555 1_555
C22 C21 C26 119.999 1_555 1_555 1_555
C01 C21 C22 119.998 1_555 1_555 1_555
C01 C21 C26 120.003 1_555 1_555 1_555
C25 C21 C01 150.004 1_555 1_555 1_555
C25 C21 C22 89.998 1_555 1_555 1_555
C25 C21 C26 30.002 1_555 1_555 1_555
C23 C21 C25 59.997 1_555 1_555 1_555
C23 C21 C01 149.999 1_555 1_555 1_555
C23 C21 C22 30.001 1_555 1_555 1_555
C23 C21 C26 89.999 1_555 1_555 1_555
C11 C21 C23 161.021 1_555 1_555 1_555
C11 C21 C25 123.266 1_555 1_555 1_555
C11 C21 C01 30.390 1_555 1_555 1_555
C11 C21 C22 140.829 1_555 1_555 1_555
C11 C21 C26 95.014 1_555 1_555 1_555
C01 C21 C11 57.027 2_655 1_555 1_555
C01 C21 C23 125.670 2_655 1_555 1_555
C01 C21 C25 164.552 2_655 1_555 1_555
C01 C21 C01 26.726 2_655 1_555 1_555
C01 C21 C22 96.708 2_655 1_555 1_555
C01 C21 C26 140.925 2_655 1_555 1_555
C12 C21 C01 55.906 2_655 1_555 2_655
C12 C21 C11 109.454 2_655 1_555 1_555
C12 C21 C23 81.969 2_655 1_555 1_555
C12 C21 C25 115.588 2_655 1_555 1_555
C12 C21 C01 80.285 2_655 1_555 1_555
C12 C21 C22 65.750 2_655 1_555 1_555
C12 C21 C26 125.406 2_655 1_555 1_555
C24 C21 C12 99.710 1_555 1_555 2_655
C24 C21 C01 153.268 1_555 1_555 2_655
C24 C21 C11 149.616 1_555 1_555 1_555
C24 C21 C23 29.996 1_555 1_555 1_555
C24 C21 C25 30.001 1_555 1_555 1_555
C24 C21 C01 179.994 1_555 1_555 1_555
C24 C21 C22 59.997 1_555 1_555 1_555
C24 C21 C26 60.002 1_555 1_555 1_555
C11 C21 C24 122.816 2_655 1_555 1_555
C11 C21 C12 28.853 2_655 1_555 2_655
C11 C21 C01 30.539 2_655 1_555 2_655
C11 C21 C11 87.545 2_655 1_555 1_555
C11 C21 C23 97.391 2_655 1_555 1_555
C11 C21 C25 144.106 2_655 1_555 1_555
C11 C21 C01 57.178 2_655 1_555 1_555
C11 C21 C22 71.385 2_655 1_555 1_555
C11 C21 C26 149.448 2_655 1_555 1_555
C16 C21 C11 111.714 1_555 1_555 2_655
C16 C21 C24 123.329 1_555 1_555 1_555
C16 C21 C12 136.956 1_555 1_555 2_655
C16 C21 C01 81.867 1_555 1_555 2_655
C16 C21 C11 28.227 1_555 1_555 1_555
C16 C21 C23 136.248 1_555 1_555 1_555
C16 C21 C25 103.255 1_555 1_555 1_555
C16 C21 C01 56.677 1_555 1_555 1_555
C16 C21 C22 134.567 1_555 1_555 1_555
C16 C21 C26 81.241 1_555 1_555 1_555
C23 C22 C21 119.999 1_555 1_555 1_555
C26 C22 C23 90.001 1_555 1_555 1_555
C26 C22 C21 29.998 1_555 1_555 1_555
C24 C22 C26 60.004 1_555 1_555 1_555
C24 C22 C23 29.997 1_555 1_555 1_555
C24 C22 C21 90.002 1_555 1_555 1_555
C01 C22 C24 120.655 1_555 1_555 1_555
C01 C22 C26 60.651 1_555 1_555 1_555
C01 C22 C23 150.652 1_555 1_555 1_555
C01 C22 C21 30.653 1_555 1_555 1_555
C12 C22 C01 70.399 2_655 1_555 1_555
C12 C22 C24 118.086 2_655 1_555 1_555
C12 C22 C26 98.008 2_655 1_555 1_555
C12 C22 C23 117.594 2_655 1_555 1_555
C12 C22 C21 83.633 2_655 1_555 1_555
C11 C22 C12 30.374 2_655 1_555 2_655
C11 C22 C01 54.502 2_655 1_555 1_555
C11 C22 C24 147.295 2_655 1_555 1_555
C11 C22 C26 105.547 2_655 1_555 1_555
C11 C22 C23 144.774 2_655 1_555 1_555
C11 C22 C21 79.847 2_655 1_555 1_555
C25 C22 C11 129.835 1_555 1_555 2_655
C25 C22 C12 110.626 1_555 1_555 2_655
C25 C22 C01 90.654 1_555 1_555 1_555
C25 C22 C24 30.002 1_555 1_555 1_555
C25 C22 C26 30.002 1_555 1_555 1_555
C25 C22 C23 59.999 1_555 1_555 1_555
C25 C22 C21 60.001 1_555 1_555 1_555
C01 C22 C25 114.665 2_655 1_555 1_555
C01 C22 C11 28.632 2_655 1_555 2_655
C01 C22 C12 51.994 2_655 1_555 2_655
C01 C22 C01 26.972 2_655 1_555 1_555
C01 C22 C24 143.579 2_655 1_555 1_555
C01 C22 C26 85.302 2_655 1_555 1_555
C01 C22 C23 167.529 2_655 1_555 1_555
C01 C22 C21 56.006 2_655 1_555 1_555
C22 C23 C24 120.001 1_555 1_555 1_555
C25 C23 C22 89.999 1_555 1_555 1_555
C25 C23 C24 30.002 1_555 1_555 1_555
C21 C23 C25 59.999 1_555 1_555 1_555
C21 C23 C22 30.000 1_555 1_555 1_555
C21 C23 C24 90.001 1_555 1_555 1_555
C26 C23 C21 29.997 1_555 1_555 1_555
C26 C23 C25 30.002 1_555 1_555 1_555
C26 C23 C22 59.997 1_555 1_555 1_555
C26 C23 C24 60.004 1_555 1_555 1_555
P21 C23 C26 90.7(5) 1_555 1_555 1_555
P21 C23 C21 120.5(5) 1_555 1_555 1_555
P21 C23 C25 60.9(6) 1_555 1_555 1_555
P21 C23 C22 150.2(5) 1_555 1_555 1_555
P21 C23 C24 31.2(6) 1_555 1_555 1_555
O23 C23 P21 29.8(10) 1_555 1_555 1_555
O23 C23 C26 96.5(9) 1_555 1_555 1_555
O23 C23 C21 123.6(9) 1_555 1_555 1_555
O23 C23 C25 69.1(8) 1_555 1_555 1_555
O23 C23 C22 147.7(9) 1_555 1_555 1_555
O23 C23 C24 43.0(8) 1_555 1_555 1_555
C25 C24 C23 119.999 1_555 1_555 1_555
P21 C24 C25 114.3(9) 1_555 1_555 1_555
P21 C24 C23 124.8(9) 1_555 1_555 1_555
O23 C24 P21 42.5(14) 1_555 1_555 1_555
O23 C24 C25 117.4(12) 1_555 1_555 1_555
O23 C24 C23 112.4(10) 1_555 1_555 1_555
C22 C24 O23 134.8(10) 1_555 1_555 1_555
C22 C24 P21 153.8(10) 1_555 1_555 1_555
C22 C24 C25 89.998 1_555 1_555 1_555
C22 C24 C23 30.002 1_555 1_555 1_555
C26 C24 C22 59.997 1_555 1_555 1_555
C26 C24 O23 138.7(13) 1_555 1_555 1_555
C26 C24 P21 143.7(8) 1_555 1_555 1_555
C26 C24 C25 30.001 1_555 1_555 1_555
C26 C24 C23 89.999 1_555 1_555 1_555
O22 C24 C26 113.8(9) 1_555 1_555 1_555
O22 C24 C22 164.8(10) 1_555 1_555 1_555
O22 C24 O23 59.6(13) 1_555 1_555 1_555
O22 C24 P21 29.9(12) 1_555 1_555 1_555
O22 C24 C25 84.7(9) 1_555 1_555 1_555
O22 C24 C23 151.9(11) 1_555 1_555 1_555
C21 C24 O22 142.2(8) 1_555 1_555 1_555
C21 C24 C26 29.996 1_555 1_555 1_555
C21 C24 C22 30.001 1_555 1_555 1_555
C21 C24 O23 147.2(11) 1_555 1_555 1_555
C21 C24 P21 169.5(9) 1_555 1_555 1_555
C21 C24 C25 59.997 1_555 1_555 1_555
C21 C24 C23 60.002 1_555 1_555 1_555
O21 C24 C21 148.7(8) 1_555 1_555 1_555
O21 C24 O22 52.2(13) 1_555 1_555 1_555
O21 C24 C26 152.6(10) 1_555 1_555 1_555
O21 C24 C22 126.3(8) 1_555 1_555 1_555
O21 C24 O23 59.9(15) 1_555 1_555 1_555
O21 C24 P21 28.3(13) 1_555 1_555 1_555
O21 C24 C25 133.1(9) 1_555 1_555 1_555
O21 C24 C23 99.9(8) 1_555 1_555 1_555
C26 C25 C24 119.999 1_555 1_555 1_555
C23 C25 C26 90.001 1_555 1_555 1_555
C23 C25 C24 29.998 1_555 1_555 1_555
C21 C25 C23 60.004 1_555 1_555 1_555
C21 C25 C26 29.997 1_555 1_555 1_555
C21 C25 C24 90.002 1_555 1_555 1_555
P21 C25 C21 126.6(6) 1_555 1_555 1_555
P21 C25 C23 67.0(6) 1_555 1_555 1_555
P21 C25 C26 156.1(6) 1_555 1_555 1_555
P21 C25 C24 37.3(5) 1_555 1_555 1_555
C22 C25 P21 96.8(6) 1_555 1_555 1_555
C22 C25 C21 30.002 1_555 1_555 1_555
C22 C25 C23 30.002 1_555 1_555 1_555
C22 C25 C26 59.999 1_555 1_555 1_555
C22 C25 C24 60.001 1_555 1_555 1_555
O22 C25 C22 125.7(10) 1_555 1_555 1_555
O22 C25 P21 30.4(10) 1_555 1_555 1_555
O22 C25 C21 153.6(10) 1_555 1_555 1_555
O22 C25 C23 96.7(9) 1_555 1_555 1_555
O22 C25 C26 165.2(9) 1_555 1_555 1_555
O22 C25 C24 67.5(9) 1_555 1_555 1_555
O23 C25 O22 48.7(11) 1_555 1_555 1_555
O23 C25 C22 93.1(7) 1_555 1_555 1_555
O23 C25 P21 29.0(10) 1_555 1_555 1_555
O23 C25 C21 120.4(7) 1_555 1_555 1_555
O23 C25 C23 65.5(8) 1_555 1_555 1_555
O23 C25 C26 145.5(7) 1_555 1_555 1_555
O23 C25 C24 39.6(9) 1_555 1_555 1_555
O03 C25 O23 90.1(10) 1_555 1_555 1_555
O03 C25 O22 67.2(12) 1_555 1_555 1_555
O03 C25 C22 163.9(7) 1_555 1_555 1_555
O03 C25 P21 93.6(8) 1_555 1_555 1_555
O03 C25 C21 139.0(6) 1_555 1_555 1_555
O03 C25 C23 155.4(6) 1_555 1_555 1_555
O03 C25 C26 110.2(6) 1_555 1_555 1_555
O03 C25 C24 127.9(6) 1_555 1_555 1_555
C25 C26 C21 120.001 1_555 1_555 1_555
C22 C26 C25 89.999 1_555 1_555 1_555
C22 C26 C21 30.002 1_555 1_555 1_555
C24 C26 C22 59.999 1_555 1_555 1_555
C24 C26 C25 30.000 1_555 1_555 1_555
C24 C26 C21 90.001 1_555 1_555 1_555
C01 C26 C24 120.654 1_555 1_555 1_555
C01 C26 C22 60.655 1_555 1_555 1_555
C01 C26 C25 150.654 1_555 1_555 1_555
C01 C26 C21 30.653 1_555 1_555 1_555
C23 C26 C01 90.657 1_555 1_555 1_555
C23 C26 C24 29.997 1_555 1_555 1_555
C23 C26 C22 30.002 1_555 1_555 1_555
C23 C26 C25 59.997 1_555 1_555 1_555
C23 C26 C21 60.004 1_555 1_555 1_555
C11 C26 C23 114.751 1_555 1_555 1_555
C11 C26 C01 29.116 1_555 1_555 1_555
C11 C26 C24 142.846 1_555 1_555 1_555
C11 C26 C22 85.877 1_555 1_555 1_555
C11 C26 C25 164.116 1_555 1_555 1_555
C11 C26 C21 57.097 1_555 1_555 1_555
C16 C26 C11 26.701 1_555 1_555 1_555
C16 C26 C23 116.565 1_555 1_555 1_555
C16 C26 C01 51.647 1_555 1_555 1_555
C16 C26 C24 134.027 1_555 1_555 1_555
C16 C26 C22 94.564 1_555 1_555 1_555
C16 C26 C25 139.163 1_555 1_555 1_555
C16 C26 C21 71.975 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 3.00000 523.86188 545.00000 0.00183
2 3.01500 522.90041 537.00000 0.00186
3 3.03000 521.95355 555.00000 0.00180
4 3.04500 521.01669 530.00000 0.00189
5 3.06000 520.09660 525.00000 0.00190
6 3.07500 519.19307 524.00000 0.00191
7 3.09000 518.30588 540.00000 0.00185
8 3.10500 517.43481 523.00000 0.00191
9 3.12000 516.57965 536.00000 0.00187
10 3.13500 515.74019 522.00000 0.00192
11 3.15000 514.91622 542.00000 0.00185
12 3.16500 514.10753 543.00000 0.00184
13 3.18000 513.31391 522.00000 0.00192
14 3.19500 512.53517 536.00000 0.00187
15 3.21000 511.77110 514.00000 0.00195
16 3.22500 511.02150 510.00000 0.00196
17 3.24000 510.28618 516.00000 0.00194
18 3.25500 509.56494 517.00000 0.00193
19 3.27000 508.85758 504.00000 0.00198
20 3.28500 508.16392 525.00000 0.00190
21 3.30000 507.48377 536.00000 0.00187
22 3.31500 506.81694 503.00000 0.00199
23 3.33000 506.16325 519.00000 0.00193
24 3.34500 505.52250 508.00000 0.00197
25 3.36000 504.89453 490.00000 0.00204
26 3.37500 504.27915 508.00000 0.00197
27 3.39000 503.67618 481.00000 0.00208
28 3.40500 503.08546 489.00000 0.00204
29 3.42000 502.50679 492.00000 0.00203
30 3.43500 501.94002 477.00000 0.00210
31 3.45000 501.38498 498.00000 0.00201
32 3.46500 500.84149 507.00000 0.00197
33 3.48000 500.30939 496.00000 0.00202
34 3.49500 499.78852 498.00000 0.00201
35 3.51000 499.27872 518.00000 0.00193
36 3.52500 498.77982 521.00000 0.00192
37 3.54000 498.29167 505.00000 0.00198
38 3.55500 497.81410 491.00000 0.00204
39 3.57000 497.34698 487.00000 0.00205
40 3.58500 496.89014 505.00000 0.00198
41 3.60000 496.44343 482.00000 0.00207
42 3.61500 496.00670 490.00000 0.00204
43 3.63000 495.57982 492.00000 0.00203
44 3.64500 495.16262 501.00000 0.00200
45 3.66000 494.75498 489.00000 0.00204
46 3.67500 494.35675 470.00000 0.00213
47 3.69000 493.96778 488.00000 0.00205
48 3.70500 493.58795 496.00000 0.00202
49 3.72000 493.21711 495.00000 0.00202
50 3.73500 492.85514 474.00000 0.00211
51 3.75000 492.50190 497.00000 0.00201
52 3.76500 492.15726 474.00000 0.00211
53 3.78000 491.82110 485.00000 0.00206
54 3.79500 491.49329 491.00000 0.00204
55 3.81000 491.17369 501.00000 0.00200
56 3.82500 490.86221 478.00000 0.00209
57 3.84000 490.55870 480.00000 0.00208
58 3.85500 490.26306 493.00000 0.00203
59 3.87000 489.97517 493.00000 0.00203
60 3.88500 489.69491 480.00000 0.00208
61 3.90000 489.42217 479.00000 0.00209
62 3.91500 489.15684 472.00000 0.00212
63 3.93000 488.89882 491.00000 0.00204
64 3.94500 488.64800 472.00000 0.00212
65 3.96000 488.40427 492.00000 0.00203
66 3.97500 488.16753 471.00000 0.00212
67 3.99000 487.93768 477.00000 0.00210
68 4.00500 487.71462 473.00000 0.00211
69 4.02000 487.49827 481.00000 0.00208
70 4.03500 487.28851 483.00000 0.00207
71 4.05000 487.08527 473.00000 0.00211
72 4.06500 486.88846 476.00000 0.00210
73 4.08000 486.69798 476.00000 0.00210
74 4.09500 486.51375 484.00000 0.00207
75 4.11000 486.33569 491.00000 0.00204
76 4.12500 486.16373 483.00000 0.00207
77 4.14000 485.99777 477.00000 0.00210
78 4.15500 485.83775 490.00000 0.00204
79 4.17000 485.68360 480.00000 0.00208
80 4.18500 485.53524 487.00000 0.00205
81 4.20000 485.39261 492.00000 0.00203
82 4.21500 485.25564 480.00000 0.00208
83 4.23000 485.12426 482.00000 0.00207
84 4.24500 484.99845 467.00000 0.00214
85 4.26000 484.87820 468.00000 0.00214
86 4.27500 484.76346 463.00000 0.00216
87 4.29000 484.65419 498.00000 0.00201
88 4.30500 484.55034 497.00000 0.00201
89 4.32000 484.45188 469.00000 0.00213
90 4.33500 484.35876 475.00000 0.00211
91 4.35000 484.27097 481.00000 0.00208
92 4.36500 484.18845 471.00000 0.00212
93 4.38000 484.11120 489.00000 0.00204
94 4.39500 484.03920 466.00000 0.00215
95 4.41000 483.97241 470.00000 0.00213
96 4.42500 483.91084 469.00000 0.00213
97 4.44000 483.85448 453.00000 0.00221
98 4.45500 483.80332 464.00000 0.00216
99 4.47000 483.75738 473.00000 0.00211
100 4.48500 483.71665 477.00000 0.00210
101 4.50000 483.68116 460.00000 0.00217
102 4.51500 483.65093 488.00000 0.00205
103 4.53000 483.62598 495.00000 0.00202
104 4.54500 483.60637 479.00000 0.00209
105 4.56000 483.59213 468.00000 0.00214
106 4.57500 483.58332 453.00000 0.00221
107 4.59000 483.58002 485.00000 0.00206
108 4.60500 483.58231 470.00000 0.00213
109 4.62000 483.59028 468.00000 0.00214
110 4.63500 483.60405 469.00000 0.00213
111 4.65000 483.62377 479.00000 0.00209
112 4.66500 483.64960 483.00000 0.00207
113 4.68000 483.68176 462.00000 0.00216
114 4.69500 483.72052 472.00000 0.00212
115 4.71000 483.76626 475.00000 0.00211
116 4.72500 483.81950 480.00000 0.00208
117 4.74000 483.88108 460.00000 0.00217
118 4.75500 483.95259 493.00000 0.00203
119 4.77000 484.03825 478.00000 0.00209
120 4.78500 484.16573 462.00000 0.00216
121 4.80000 484.23929 473.00000 0.00211
122 4.81500 484.31950 490.00000 0.00204
123 4.83000 484.40654 471.00000 0.00212
124 4.84500 484.50064 458.00000 0.00218
125 4.86000 484.60200 485.00000 0.00206
126 4.87500 484.71089 489.00000 0.00204
127 4.89000 484.82756 474.00000 0.00211
128 4.90500 484.95229 458.00000 0.00218
129 4.92000 485.08540 458.00000 0.00218
130 4.93500 485.22722 475.00000 0.00211
131 4.95000 485.37811 457.00000 0.00219
132 4.96500 485.53845 474.00000 0.00211
133 4.98000 485.70868 460.00000 0.00217
134 4.99500 485.88926 477.00000 0.00210
135 5.01000 486.08066 469.00000 0.00213
136 5.02500 486.28345 463.00000 0.00216
137 5.04000 486.49818 466.00000 0.00215
138 5.05500 486.72551 464.00000 0.00216
139 5.07000 486.96612 458.00000 0.00218
140 5.08500 487.22076 471.00000 0.00212
141 5.10000 487.49025 489.00000 0.00204
142 5.11500 487.77548 478.00000 0.00209
143 5.13000 488.07743 475.00000 0.00211
144 5.14500 488.39717 476.00000 0.00210
145 5.16000 488.73588 493.00000 0.00203
146 5.17500 489.09486 489.00000 0.00204
147 5.19000 489.47554 479.00000 0.00209
148 5.20500 489.87950 502.00000 0.00199
149 5.22000 490.30851 496.00000 0.00202
150 5.23500 490.76452 486.00000 0.00206
151 5.25000 491.24971 494.00000 0.00202
152 5.26500 491.76655 497.00000 0.00201
153 5.28000 492.31781 487.00000 0.00205
154 5.29500 492.90661 502.00000 0.00199
155 5.31000 493.53653 520.00000 0.00192
156 5.32500 494.21163 496.00000 0.00202
157 5.34000 494.93663 515.00000 0.00194
158 5.35500 495.71698 505.00000 0.00198
159 5.37000 496.55911 514.00000 0.00195
160 5.38500 497.47074 534.00000 0.00187
161 5.40000 498.46143 509.00000 0.00196
162 5.41500 499.54375 541.00000 0.00185
163 5.43000 500.73540 531.00000 0.00188
164 5.44500 502.06333 534.00000 0.00187
165 5.46000 503.57079 547.00000 0.00183
166 5.47500 505.32842 560.00000 0.00179
167 5.49000 507.44934 566.00000 0.00177
168 5.50500 510.10625 565.00000 0.00177
169 5.52000 513.54591 609.00000 0.00164
170 5.53500 518.09386 635.00000 0.00157
171 5.55000 524.14134 625.00000 0.00160
172 5.56500 532.10851 614.00000 0.00163
173 5.58000 542.38134 606.00000 0.00165
174 5.59500 555.23037 661.00000 0.00151
175 5.61000 570.74292 655.00000 0.00153
176 5.62500 588.81207 664.00000 0.00151
177 5.64000 609.18943 686.00000 0.00146
178 5.65500 631.56258 695.00000 0.00144
179 5.67000 655.62174 725.00000 0.00138
180 5.68500 681.10325 715.00000 0.00140
181 5.70000 707.80964 741.00000 0.00135
182 5.71500 735.61127 796.00000 0.00126
183 5.73000 764.43645 794.00000 0.00126
184 5.74500 794.25691 773.00000 0.00129
185 5.76000 825.07417 868.00000 0.00115
186 5.77500 856.90896 861.00000 0.00116
187 5.79000 889.79441 877.00000 0.00114
188 5.80500 923.77217 921.00000 0.00109
189 5.82000 958.89046 972.00000 0.00103
190 5.83500 995.20336 969.00000 0.00103
191 5.85000 1032.77059 978.00000 0.00102
192 5.86500 1071.65772 1040.00000 0.00096
193 5.88000 1111.93651 1088.00000 0.00092
194 5.89500 1153.68540 1091.00000 0.00092
195 5.91000 1196.99010 1114.00000 0.00090
196 5.92500 1241.94425 1145.00000 0.00087
197 5.94000 1288.65035 1223.00000 0.00082
198 5.95500 1337.22064 1239.00000 0.00081
199 5.97000 1387.77826 1323.00000 0.00076
200 5.98500 1440.45862 1343.00000 0.00074
201 6.00000 1495.41083 1401.00000 0.00071
202 6.01500 1552.79959 1476.00000 0.00068
203 6.03000 1612.80721 1517.00000 0.00066
204 6.04500 1675.63614 1604.00000 0.00062
205 6.06000 1741.51185 1640.00000 0.00061
206 6.07500 1810.68629 1694.00000 0.00059
207 6.09000 1883.44206 1777.00000 0.00056
208 6.10500 1960.09737 1924.00000 0.00052
209 6.12000 2041.01207 1975.00000 0.00051
210 6.13500 2126.59500 2090.00000 0.00048
211 6.15000 2217.31304 2208.00000 0.00045
212 6.16500 2313.70236 2353.00000 0.00042
213 6.18000 2416.38256 2439.00000 0.00041
214 6.19500 2526.07462 2570.00000 0.00039
215 6.21000 2643.62420 2798.00000 0.00036
216 6.22500 2770.03211 2807.00000 0.00036
217 6.24000 2906.49565 2956.00000 0.00034
218 6.25500 3054.46570 3173.00000 0.00032
219 6.27000 3215.72915 3367.00000 0.00030
220 6.28500 3392.53220 3493.00000 0.00029
221 6.30000 3587.77089 3906.00000 0.00026
222 6.31500 3805.28797 4233.00000 0.00024
223 6.33000 4050.31984 4140.00000 0.00024
224 6.34500 4330.10118 4550.00000 0.00022
225 6.36000 4654.50093 4863.00000 0.00021
226 6.37500 5036.39668 5144.00000 0.00019
227 6.39000 5490.83130 5684.00000 0.00018
228 6.40500 6031.92914 5929.00000 0.00017
229 6.42000 6666.40680 6569.00000 0.00015
230 6.43500 7383.64330 7153.00000 0.00014
231 6.45000 8144.39119 7590.00000 0.00013
232 6.46500 8872.55430 8633.00000 0.00012
233 6.48000 9455.31497 9654.00000 0.00010
234 6.49500 9755.66989 10000.00000 0.00010
235 6.51000 9641.49612 9758.00000 0.00010
236 6.52500 9038.00969 9301.00000 0.00011
237 6.54000 7990.83447 8627.00000 0.00012
238 6.55500 6673.00353 6827.00000 0.00015
239 6.57000 5301.73090 5273.00000 0.00019
240 6.58500 4049.87792 3675.00000 0.00027
241 6.60000 3015.70082 2877.00000 0.00035
242 6.61500 2230.10125 2096.00000 0.00048
243 6.63000 1675.48194 1728.00000 0.00058
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1933 31.98000 201.53338 185.00000 0.00541
1934 31.99500 198.03573 191.00000 0.00524
1935 32.01000 194.79077 187.00000 0.00535
1936 32.02500 191.77939 181.00000 0.00552
1937 32.04000 189.05045 181.00000 0.00552
1938 32.05500 186.65270 174.00000 0.00575
1939 32.07000 184.60829 177.00000 0.00565
1940 32.08500 182.93393 176.00000 0.00568
1941 32.10000 181.62588 181.00000 0.00552
1942 32.11500 180.66489 167.00000 0.00599
1943 32.13000 180.02158 188.00000 0.00532
1944 32.14500 179.66156 170.00000 0.00588
1945 32.16000 179.55147 171.00000 0.00585
1946 32.17500 179.66589 166.00000 0.00602
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1948 32.20500 180.56951 174.00000 0.00575
1949 32.22000 181.43216 171.00000 0.00585
1950 32.23500 182.66386 184.00000 0.00543
1951 32.25000 184.35216 176.00000 0.00568
1952 32.26500 186.57707 186.00000 0.00538
1953 32.28000 189.39870 194.00000 0.00515
1954 32.29500 192.84829 195.00000 0.00513
1955 32.31000 196.92086 205.00000 0.00488
1956 32.32500 201.56761 210.00000 0.00476
1957 32.34000 206.68663 218.00000 0.00459
1958 32.35500 212.11082 209.00000 0.00478
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1960 32.38500 222.79279 229.00000 0.00437
1961 32.40000 227.27377 239.00000 0.00418
1962 32.41500 230.53365 241.00000 0.00415
1963 32.43000 232.08463 262.00000 0.00382
1964 32.44500 231.58655 270.00000 0.00370
1965 32.46000 228.98561 254.00000 0.00394
1966 32.47500 224.57256 260.00000 0.00385
1967 32.49000 218.90066 265.00000 0.00377
1968 32.50500 212.61685 261.00000 0.00383
1969 32.52000 206.29041 258.00000 0.00388
1970 32.53500 200.33141 247.00000 0.00405
1971 32.55000 194.98547 241.00000 0.00415
1972 32.56500 190.36990 230.00000 0.00435
1973 32.58000 186.51942 220.00000 0.00455
1974 32.59500 183.42087 210.00000 0.00476
1975 32.61000 181.03746 210.00000 0.00476
1976 32.62500 179.32445 206.00000 0.00485
1977 32.64000 178.23844 201.00000 0.00498
1978 32.65500 177.74269 198.00000 0.00505
1979 32.67000 177.81116 205.00000 0.00488
1980 32.68500 178.42938 198.00000 0.00505
1981 32.70000 179.59588 191.00000 0.00524
1982 32.71500 181.32357 183.00000 0.00546
1983 32.73000 183.63911 203.00000 0.00493
1984 32.74500 186.58267 191.00000 0.00524
1985 32.76000 190.20207 189.00000 0.00529
1986 32.77500 194.54154 195.00000 0.00513
1987 32.79000 199.62622 196.00000 0.00510
1988 32.80500 205.44537 201.00000 0.00498
1989 32.82000 211.93533 195.00000 0.00513
1990 32.83500 218.96333 212.00000 0.00472
1991 32.85000 226.30938 222.00000 0.00450
1992 32.86500 233.64908 217.00000 0.00461
1993 32.88000 240.54710 219.00000 0.00457
1994 32.89500 246.47805 238.00000 0.00420
1995 32.91000 250.89380 224.00000 0.00446
1996 32.92500 253.33944 234.00000 0.00427
1997 32.94000 253.57979 242.00000 0.00413
1998 32.95500 251.66532 242.00000 0.00413
1999 32.97000 247.89184 238.00000 0.00420
2000 32.98500 242.68627 230.00000 0.00435
2001 33.00000 236.49336 240.00000 0.00417
2002 33.01500 229.70763 224.00000 0.00446
2003 33.03000 222.64850 219.00000 0.00457
2004 33.04500 215.55950 213.00000 0.00469
2005 33.06000 208.62965 203.00000 0.00493
2006 33.07500 202.01985 202.00000 0.00495
2007 33.09000 195.87384 197.00000 0.00508
2008 33.10500 190.30547 188.00000 0.00532
2009 33.12000 185.39025 174.00000 0.00575
2010 33.13500 181.15362 182.00000 0.00549
2011 33.15000 177.57872 173.00000 0.00578
2012 33.16500 174.61884 171.00000 0.00585
2013 33.18000 172.20991 171.00000 0.00585
2014 33.19500 170.27955 163.00000 0.00613
2015 33.21000 168.75257 155.00000 0.00645
2016 33.22500 167.55544 158.00000 0.00633
2017 33.24000 166.61834 168.00000 0.00595
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2019 33.27000 165.31782 168.00000 0.00595
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4519 70.77000 95.06733 88.00000 0.01136
4520 70.78500 94.98802 89.00000 0.01124
4521 70.80000 94.93675 92.00000 0.01087
4522 70.81500 94.91441 93.00000 0.01075
4523 70.83000 94.92181 93.00000 0.01075
4524 70.84500 94.95930 95.00000 0.01053
4525 70.86000 95.02743 93.00000 0.01075
4526 70.87500 95.12667 99.00000 0.01010
4527 70.89000 95.25727 100.00000 0.01000
4528 70.90500 95.41918 94.00000 0.01064
4529 70.92000 95.61194 93.00000 0.01075
4530 70.93500 95.83483 86.00000 0.01163
4531 70.95000 96.08672 93.00000 0.01075
4532 70.96500 96.36565 95.00000 0.01053
4533 70.98000 96.66951 95.00000 0.01053
4534 70.99500 96.99592 95.00000 0.01053
4535 71.01000 97.34238 95.00000 0.01053
4536 71.02500 97.70631 98.00000 0.01020
4537 71.04000 98.08507 101.00000 0.00990
4538 71.05500 98.47607 97.00000 0.01031
4539 71.07000 98.87654 96.00000 0.01042
4540 71.08500 99.28320 108.00000 0.00926
4541 71.10000 99.69227 99.00000 0.01010
4542 71.11500 100.09925 102.00000 0.00980
4543 71.13000 100.49871 103.00000 0.00971
4544 71.14500 100.88429 110.00000 0.00909
4545 71.16000 101.24871 102.00000 0.00980
4546 71.17500 101.58399 101.00000 0.00990
4547 71.19000 101.88177 103.00000 0.00971
4548 71.20500 102.13372 100.00000 0.01000
4549 71.22000 102.33202 104.00000 0.00962
4550 71.23500 102.46987 99.00000 0.01010
4551 71.25000 102.54193 103.00000 0.00971
4552 71.26500 102.54469 103.00000 0.00971
4553 71.28000 102.47662 97.00000 0.01031
4554 71.29500 102.33818 103.00000 0.00971
4555 71.31000 102.13176 101.00000 0.00990
4556 71.32500 101.86137 101.00000 0.00990
4557 71.34000 101.53224 102.00000 0.00980
4558 71.35500 101.14954 98.00000 0.01020
4559 71.37000 100.72438 105.00000 0.00952
4560 71.38500 100.26200 98.00000 0.01020
4561 71.40000 99.77018 98.00000 0.01020
4562 71.41500 99.25662 96.00000 0.01042
4563 71.43000 98.72893 100.00000 0.01000
4564 71.44500 98.19419 102.00000 0.00980
4565 71.46000 97.65890 102.00000 0.00980
4566 71.47500 97.12873 99.00000 0.01010
4567 71.49000 96.60835 101.00000 0.00990
4568 71.50500 96.10130 101.00000 0.00990
4569 71.52000 95.60999 102.00000 0.00980
4570 71.53500 95.13567 102.00000 0.00980
4571 71.55000 94.67859 101.00000 0.00990
4572 71.56500 94.23814 95.00000 0.01053
4573 71.58000 93.81309 98.00000 0.01020
4574 71.59500 93.40187 99.00000 0.01010
4575 71.61000 93.00270 95.00000 0.01053
4576 71.62500 92.61382 97.00000 0.01031
4577 71.64000 92.23444 102.00000 0.00980
4578 71.65500 91.86451 103.00000 0.00971
4579 71.67000 91.50274 99.00000 0.01010
4580 71.68500 91.14916 95.00000 0.01053
4581 71.70000 90.80415 94.00000 0.01064
4582 71.71500 90.46834 98.00000 0.01020
4583 71.73000 90.14251 91.00000 0.01099
4584 71.74500 89.82738 90.00000 0.01111
4585 71.76000 89.52351 92.00000 0.01087
4586 71.77500 89.23119 86.00000 0.01163
4587 71.79000 88.95035 86.00000 0.01163
4588 71.80500 88.68055 90.00000 0.01111
4589 71.82000 88.42101 91.00000 0.01099
4590 71.83500 88.17060 91.00000 0.01099
4591 71.85000 87.92827 93.00000 0.01075
4592 71.86500 87.69305 92.00000 0.01087
4593 71.88000 87.46346 90.00000 0.01111
4594 71.89500 87.23846 85.00000 0.01176
4595 71.91000 87.01726 80.00000 0.01250
4596 71.92500 86.79944 86.00000 0.01163
4597 71.94000 86.58492 84.00000 0.01190
4598 71.95500 86.37388 84.00000 0.01190
4599 71.97000 86.16689 85.00000 0.01176
4600 71.98500 85.96477 82.00000 0.01220
4601 72.00000 85.76859 84.00000 0.01190
4602 72.01500 85.57955 80.00000 0.01250
4603 72.03000 85.39888 83.00000 0.01205
4604 72.04500 85.22781 90.00000 0.01111
4605 72.06000 85.06745 86.00000 0.01163
4606 72.07500 84.91869 80.00000 0.01250
4607 72.09000 84.78218 85.00000 0.01176
4608 72.10500 84.65821 81.00000 0.01235
4609 72.12000 84.54671 83.00000 0.01205
4610 72.13500 84.44723 82.00000 0.01220
4611 72.15000 84.35892 84.00000 0.01190
4612 72.16500 84.28059 83.00000 0.01205
4613 72.18000 84.21088 79.00000 0.01266
4614 72.19500 84.14810 83.00000 0.01205
4615 72.21000 84.09049 89.00000 0.01124
4616 72.22500 84.03638 75.00000 0.01333
4617 72.24000 83.98421 84.00000 0.01190
4618 72.25500 83.93272 77.00000 0.01299
4619 72.27000 83.88080 79.00000 0.01266
4620 72.28500 83.82868 76.00000 0.01316
4621 72.30000 83.77619 82.00000 0.01220
4622 72.31500 83.72365 88.00000 0.01136
4623 72.33000 83.67186 83.00000 0.01205
4624 72.34500 83.62184 82.00000 0.01220

#==============================================================================
# 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_PLAT699_Ga-CAU-53           
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !  
RESPONSE: This was solved from powder. The compound was obtained as white powder.
;
_vrf_PLAT306_Ga-CAU-53           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O02 Check 
RESPONSE: This was solved from powder, so no protons were refined.
;
_vrf_PLAT341_Ga-CAU-53           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0278 Ang.  
RESPONSE: This was solved from PXRD data.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
####################################################################### 
# 
# 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_Fe-CAU-53
_database_code_depnum_ccdc_archive 'CCDC 2101704'
loop_
_audit_author_name
_audit_author_address
'Felix Steinke'
;CAU Kiel
Germany
;
_audit_update_record             
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;

#==============================================================================
# Chemical + Structural + Crystal Information
#==============================================================================
_chemical_formula_moiety         'C52 Fe4 O28 P8, 4(O)'
_chemical_formula_sum            'C52 Fe4 O32 P8'
_chemical_formula_weight         1607.68
_cell_formula_units_Z            2
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.594
_cell_measurement_temperature    293.15

#==============================================================================
# Instrument + Refinement Information
#==============================================================================
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_type           CuKa
_pd_proc_ls_prof_R_factor        0.0210
_pd_proc_ls_prof_wR_factor       0.0276
_pd_proc_ls_prof_wR_expected     0.0033
_refine_ls_R_I_factor            0.0084
_refine_ls_goodness_of_fit_all   8.30812

#==============================================================================
# Phase Information
#==============================================================================
_cell_length_a                   22.550(2)
_cell_length_b                   5.2256(6)
_cell_length_c                   29.039(7)
_cell_angle_alpha                90
_cell_angle_beta                 78.153(7)
_cell_angle_gamma                90
_cell_volume                     3349.0(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_space_group_IT_number           15
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
Fe1 Fe 8 0.3410(11) 0.003(9) 0.0201(10) 1 0.2(6)
O01 O 8 0.433(2) 0.041(16) -0.0104(18) 1 0.2(6)
O02 O 8 0.500(4) 0.677(10) -0.026(3) 1 8(3)
P21 P 8 0.318(2) 0.484(13) 0.4527(16) 1 6.1(7)
O21 O 8 0.335(4) 0.202(16) 0.461(3) 1 6.1(7)
O22 O 8 0.249(5) 0.470(17) 0.453(3) 1 6.1(7)
O23 O 8 0.327(4) 0.63(2) 0.497(3) 1 6.1(7)
O13 O 8 0.270(3) 0.558(16) 0.100(2) 1 6.1(7)
O11 O 8 0.354(3) 0.207(18) 0.079(4) 1 6.1(7)
O12 O 8 0.364(3) 0.66(2) 0.041(4) 1 6.1(7)
P11 P 8 0.339(2) 0.498(13) 0.0861(18) 1 6.1(7)
C01 C 8 0.47072 0.55209 0.25259 1 6.1(7)
C24 C 8 0.35838 0.5379 0.39145 1 6.1(7)
C25 C 8 0.34526 0.37727 0.35649 1 6.1(7)
C26 C 8 0.3817 0.38188 0.31144 1 6.1(7)
C21 C 8 0.43127 0.5471 0.30135 1 6.1(7)
C22 C 8 0.44438 0.70773 0.33631 1 6.1(7)
C23 C 8 0.40794 0.70312 0.38136 1 6.1(7)
C11 C 8 0.43998 0.54149 0.21107 1 6.1(7)
C12 C 8 0.46136 0.37501 0.1738 1 6.1(7)
C13 C 8 0.43297 0.36522 0.13545 1 6.1(7)
C14 C 8 0.38319 0.5219 0.13436 1 6.1(7)
C15 C 8 0.3618 0.68837 0.17162 1 6.1(7)
C16 C 8 0.3902 0.69817 0.20998 1 6.1(7)

# 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
Fe1 O12 2.02(13) 1_555 1_545
Fe1 O22 2.02(11) 1_555 6_545
Fe1 O23 2.06(11) 1_555 3_564
Fe1 O21 2.06(10) 1_555 3_554
Fe1 O11 2.08(11) 1_555 1_555
Fe1 O01 2.10(5) 1_555 1_555
O01 Fe1 2.10(5) 1_555 1_555
O01 O02 2.41(10) 1_555 1_545
O01 O02 2.48(11) 1_555 4_665
O01 O12 2.79(12) 1_555 1_545
O01 O21 2.83(11) 1_555 3_554
O01 O23 2.91(11) 1_555 3_564
O01 O11 2.97(10) 1_555 1_555
O02 O02 2.38(14) 1_555 4_665
O02 O01 2.41(10) 1_555 1_565
O02 O01 2.48(11) 1_555 4_665
P21 O22 1.55(13) 1_555 1_555
P21 O23 1.55(12) 1_555 1_555
P21 O21 1.55(11) 1_555 1_555
P21 C24 1.85(4) 1_555 1_555
P21 C25 2.79(5) 1_555 1_555
P21 C23 2.83(5) 1_555 1_555
P21 O12 3.06(13) 1_555 3_565
O21 P21 1.55(11) 1_555 1_555
O21 Fe1 2.06(10) 1_555 3_555
O21 O22 2.43(14) 1_555 1_555
O21 O23 2.48(13) 1_555 1_555
O21 C24 2.64(9) 1_555 1_555
O21 O12 2.67(15) 1_555 3_565
O21 O01 2.83(11) 1_555 3_555
O21 O22 2.94(12) 1_555 8_556
O21 C25 3.12(10) 1_555 1_555
O21 O23 3.13(13) 1_555 1_545
O22 P21 1.55(13) 1_555 1_555
O22 Fe1 2.02(11) 1_555 6_555
O22 O21 2.43(14) 1_555 1_555
O22 O23 2.52(15) 1_555 1_555
O22 O13 2.74(12) 1_555 6_545
O22 C24 2.76(10) 1_555 1_555
O22 O23 2.88(13) 1_555 8_566
O22 O21 2.94(12) 1_555 8_556
O22 O11 2.94(15) 1_555 6_555
O22 O12 3.01(14) 1_555 6_545
O23 P21 1.55(12) 1_555 1_555
O23 Fe1 2.06(11) 1_555 3_565
O23 O12 2.26(16) 1_555 3_565
O23 O21 2.48(13) 1_555 1_555
O23 O22 2.52(15) 1_555 1_555
O23 O11 2.71(15) 1_555 3_565
O23 P11 2.76(11) 1_555 3_565
O23 O22 2.88(13) 1_555 8_566
O23 O01 2.91(11) 1_555 3_565
O23 C24 3.03(9) 1_555 1_555
O23 O21 3.13(13) 1_555 1_565
O23 O13 3.18(11) 1_555 3_565
O13 P11 1.55(9) 1_555 1_555
O13 O12 2.49(11) 1_555 1_555
O13 O11 2.61(11) 1_555 1_555
O13 O22 2.74(12) 1_555 6_555
O13 C14 2.92(8) 1_555 1_555
O13 C25 3.13(7) 1_555 6_555
O13 O23 3.18(11) 1_555 3_564
O11 P11 1.56(11) 1_555 1_555
O11 Fe1 2.08(11) 1_555 1_555
O11 C14 2.48(10) 1_555 1_555
O11 O12 2.58(15) 1_555 1_555
O11 O13 2.61(11) 1_555 1_555
O11 O23 2.71(15) 1_555 3_564
O11 C13 2.79(10) 1_555 1_555
O11 O22 2.94(15) 1_555 6_545
O11 O01 2.97(10) 1_555 1_555
O11 O12 3.08(15) 1_555 1_545
O12 P11 1.55(12) 1_555 1_555
O12 Fe1 2.02(13) 1_555 1_565
O12 O23 2.26(16) 1_555 3_564
O12 O13 2.49(11) 1_555 1_555
O12 O11 2.58(15) 1_555 1_555
O12 O21 2.67(15) 1_555 3_564
O12 O01 2.79(12) 1_555 1_565
O12 C14 2.91(12) 1_555 1_555
O12 O22 3.01(14) 1_555 6_555
O12 P21 3.06(13) 1_555 3_564
O12 O11 3.08(15) 1_555 1_565
P11 O12 1.55(12) 1_555 1_555
P11 O13 1.55(9) 1_555 1_555
P11 O11 1.56(11) 1_555 1_555
P11 C14 1.88(6) 1_555 1_555
P11 O23 2.76(11) 1_555 3_564
P11 C15 2.82(6) 1_555 1_555
P11 C13 2.87(6) 1_555 1_555
C01 C01 1.29803 1_555 2_655
C01 C21 1.50989 1_555 1_555
C01 C11 1.51012 1_555 1_555
C01 C21 2.43258 1_555 2_655
C01 C11 2.45852 1_555 2_655
C01 C22 2.51631 1_555 1_555
C01 C26 2.51649 1_555 1_555
C01 C16 2.51658 1_555 1_555
C01 C12 2.51674 1_555 1_555
C01 C22 2.99365 1_555 2_655
C01 C12 3.01920 1_555 2_655
C24 C23 1.39492 1_555 1_555
C24 C25 1.39502 1_555 1_555
C24 P21 1.85(4) 1_555 1_555
C24 C22 2.41607 1_555 1_555
C24 C26 2.41616 1_555 1_555
C24 O21 2.64(9) 1_555 1_555
C24 O22 2.76(10) 1_555 1_555
C24 C21 2.78995 1_555 1_555
C24 O23 3.03(9) 1_555 1_555
C25 C26 1.39493 1_555 1_555
C25 C24 1.39502 1_555 1_555
C25 C23 2.41618 1_555 1_555
C25 C21 2.41622 1_555 1_555
C25 C22 2.78991 1_555 1_555
C25 P21 2.79(5) 1_555 1_555
C25 O21 3.12(10) 1_555 1_555
C25 O13 3.13(7) 1_555 6_545
C26 C25 1.39493 1_555 1_555
C26 C21 1.39509 1_555 1_555
C26 C24 2.41616 1_555 1_555
C26 C22 2.41618 1_555 1_555
C26 C01 2.51649 1_555 1_555
C26 C23 2.78997 1_555 1_555
C26 C11 3.05699 1_555 1_555
C21 C22 1.39493 1_555 1_555
C21 C26 1.39509 1_555 1_555
C21 C01 1.50989 1_555 1_555
C21 C23 2.41616 1_555 1_555
C21 C25 2.41622 1_555 1_555
C21 C01 2.43258 1_555 2_655
C21 C11 2.58863 1_555 1_555
C21 C24 2.78995 1_555 1_555
C21 C12 2.81231 1_555 2_655
C21 C11 2.85137 1_555 2_655
C21 C16 3.08705 1_555 1_555
C22 C23 1.39493 1_555 1_555
C22 C21 1.39493 1_555 1_555
C22 C24 2.41607 1_555 1_555
C22 C26 2.41618 1_555 1_555
C22 C01 2.51631 1_555 1_555
C22 C12 2.71495 1_555 2_655
C22 C25 2.78991 1_555 1_555
C22 C11 2.82393 1_555 2_655
C22 C01 2.99365 1_555 2_655
C23 C24 1.39492 1_555 1_555
C23 C22 1.39493 1_555 1_555
C23 C21 2.41616 1_555 1_555
C23 C25 2.41618 1_555 1_555
C23 C26 2.78997 1_555 1_555
C23 P21 2.83(5) 1_555 1_555
C11 C16 1.39501 1_555 1_555
C11 C12 1.39512 1_555 1_555
C11 C01 1.51012 1_555 1_555
C11 C13 2.41621 1_555 1_555
C11 C15 2.41637 1_555 1_555
C11 C01 2.45852 1_555 2_655
C11 C21 2.58863 1_555 1_555
C11 C14 2.78997 1_555 1_555
C11 C22 2.82393 1_555 2_655
C11 C21 2.85137 1_555 2_655
C11 C26 3.05699 1_555 1_555
C12 C13 1.39478 1_555 1_555
C12 C11 1.39512 1_555 1_555
C12 C14 2.41602 1_555 1_555
C12 C16 2.41625 1_555 1_555
C12 C01 2.51674 1_555 1_555
C12 C22 2.71495 1_555 2_655
C12 C15 2.79002 1_555 1_555
C12 C21 2.81231 1_555 2_655
C12 C01 3.01920 1_555 2_655
C13 C12 1.39478 1_555 1_555
C13 C14 1.39501 1_555 1_555
C13 C11 2.41621 1_555 1_555
C13 C15 2.41626 1_555 1_555
C13 O11 2.79(10) 1_555 1_555
C13 C16 2.79004 1_555 1_555
C13 P11 2.87(6) 1_555 1_555
C14 C15 1.39492 1_555 1_555
C14 C13 1.39501 1_555 1_555
C14 P11 1.88(6) 1_555 1_555
C14 C12 2.41602 1_555 1_555
C14 C16 2.41621 1_555 1_555
C14 O11 2.48(10) 1_555 1_555
C14 C11 2.78997 1_555 1_555
C14 O12 2.91(12) 1_555 1_555
C14 O13 2.92(8) 1_555 1_555
C15 C14 1.39492 1_555 1_555
C15 C16 1.39519 1_555 1_555
C15 C13 2.41626 1_555 1_555
C15 C11 2.41637 1_555 1_555
C15 C12 2.79002 1_555 1_555
C15 P11 2.82(6) 1_555 1_555
C16 C11 1.39501 1_555 1_555
C16 C15 1.39519 1_555 1_555
C16 C14 2.41621 1_555 1_555
C16 C12 2.41625 1_555 1_555
C16 C01 2.51658 1_555 1_555
C16 C13 2.79004 1_555 1_555
C16 C21 3.08705 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
O22 Fe1 O12 96(4) 6_545 1_555 1_545
O23 Fe1 O22 90(4) 3_564 1_555 6_545
O23 Fe1 O12 174(4) 3_564 1_555 1_545
O21 Fe1 O23 99(4) 3_554 1_555 3_564
O21 Fe1 O22 92(4) 3_554 1_555 6_545
O21 Fe1 O12 82(4) 3_554 1_555 1_545
O11 Fe1 O21 176(3) 1_555 1_555 3_554
O11 Fe1 O23 82(4) 1_555 1_555 3_564
O11 Fe1 O22 92(3) 1_555 1_555 6_545
O11 Fe1 O12 97(4) 1_555 1_555 1_545
O01 Fe1 O11 90(3) 1_555 1_555 1_555
O01 Fe1 O21 86(3) 1_555 1_555 3_554
O01 Fe1 O23 89(3) 1_555 1_555 3_564
O01 Fe1 O22 177(4) 1_555 1_555 6_545
O01 Fe1 O12 85(3) 1_555 1_555 1_545
O02 O01 Fe1 122(4) 1_545 1_555 1_555
O02 O01 O02 98(3) 4_665 1_555 1_545
O02 O01 Fe1 121(3) 4_665 1_555 1_555
O12 O01 O02 121(4) 1_545 1_555 4_665
O12 O01 O02 78(3) 1_545 1_555 1_545
O12 O01 Fe1 46(3) 1_545 1_555 1_555
O21 O01 O12 57(3) 3_554 1_555 1_545
O21 O01 O02 166(3) 3_554 1_555 4_665
O21 O01 O02 95(4) 3_554 1_555 1_545
O21 O01 Fe1 46(2) 3_554 1_555 1_555
O23 O01 O21 66(3) 3_564 1_555 3_554
O23 O01 O12 91(3) 3_564 1_555 1_545
O23 O01 O02 101(4) 3_564 1_555 4_665
O23 O01 O02 161(4) 3_564 1_555 1_545
O23 O01 Fe1 45(2) 3_564 1_555 1_555
O11 O01 O23 55(3) 1_555 1_555 3_564
O11 O01 O21 91(3) 1_555 1_555 3_554
O11 O01 O12 64(3) 1_555 1_555 1_545
O11 O01 O02 76(3) 1_555 1_555 4_665
O11 O01 O02 130(4) 1_555 1_555 1_545
O11 O01 Fe1 45(2) 1_555 1_555 1_555
O01 O02 O02 125(6) 1_565 1_555 4_665
O01 O02 O01 82(3) 4_665 1_555 1_565
O01 O02 O02 97(6) 4_665 1_555 4_665
O23 P21 O22 109(5) 1_555 1_555 1_555
O21 P21 O23 106(6) 1_555 1_555 1_555
O21 P21 O22 103(6) 1_555 1_555 1_555
C24 P21 O21 102(4) 1_555 1_555 1_555
C24 P21 O23 126(5) 1_555 1_555 1_555
C24 P21 O22 109(4) 1_555 1_555 1_555
C25 P21 C24 26.2(9) 1_555 1_555 1_555
C25 P21 O21 87(4) 1_555 1_555 1_555
C25 P21 O23 152(4) 1_555 1_555 1_555
C25 P21 O22 91(4) 1_555 1_555 1_555
C23 P21 C25 50.9(8) 1_555 1_555 1_555
C23 P21 C24 25.0(9) 1_555 1_555 1_555
C23 P21 O21 109(4) 1_555 1_555 1_555
C23 P21 O23 101(4) 1_555 1_555 1_555
C23 P21 O22 127(4) 1_555 1_555 1_555
O12 P21 C23 113(2) 3_565 1_555 1_555
O12 P21 C25 139(3) 3_565 1_555 1_555
O12 P21 C24 131(3) 3_565 1_555 1_555
O12 P21 O21 61(5) 3_565 1_555 1_555
O12 P21 O23 46(5) 3_565 1_555 1_555
O12 P21 O22 120(4) 3_565 1_555 1_555
Fe1 O21 P21 133(6) 3_555 1_555 1_555
O22 O21 Fe1 124(4) 1_555 1_555 3_555
O22 O21 P21 38(4) 1_555 1_555 1_555
O23 O21 O22 62(4) 1_555 1_555 1_555
O23 O21 Fe1 98(5) 1_555 1_555 3_555
O23 O21 P21 37(4) 1_555 1_555 1_555
C24 O21 O23 73(3) 1_555 1_555 1_555
C24 O21 O22 66(3) 1_555 1_555 1_555
C24 O21 Fe1 161(4) 1_555 1_555 3_555
C24 O21 P21 43(3) 1_555 1_555 1_555
O12 O21 C24 116(4) 3_565 1_555 1_555
O12 O21 O23 52(4) 3_565 1_555 1_555
O12 O21 O22 105(4) 3_565 1_555 1_555
O12 O21 Fe1 48(4) 3_565 1_555 3_555
O12 O21 P21 89(5) 3_565 1_555 1_555
O01 O21 O12 61(3) 3_555 1_555 3_565
O01 O21 C24 118(3) 3_555 1_555 1_555
O01 O21 O23 106(4) 3_555 1_555 1_555
O01 O21 O22 166(5) 3_555 1_555 1_555
O01 O21 Fe1 48(2) 3_555 1_555 3_555
O01 O21 P21 135(5) 3_555 1_555 1_555
O22 O21 O01 91(4) 8_556 1_555 3_555
O22 O21 O12 65(4) 8_556 1_555 3_565
O22 O21 C24 147(4) 8_556 1_555 1_555
O22 O21 O23 87(4) 8_556 1_555 1_555
O22 O21 O22 82(4) 8_556 1_555 1_555
O22 O21 Fe1 43(3) 8_556 1_555 3_555
O22 O21 P21 106(4) 8_556 1_555 1_555
C25 O21 O22 145(4) 1_555 1_555 8_556
C25 O21 O01 121(3) 1_555 1_555 3_555
C25 O21 O12 142(4) 1_555 1_555 3_565
C25 O21 C24 26.3(9) 1_555 1_555 1_555
C25 O21 O23 97(4) 1_555 1_555 1_555
C25 O21 O22 70(3) 1_555 1_555 1_555
C25 O21 Fe1 164(4) 1_555 1_555 3_555
C25 O21 P21 63(4) 1_555 1_555 1_555
O23 O21 C25 126(3) 1_545 1_555 1_555
O23 O21 O22 56(3) 1_545 1_555 8_556
O23 O21 O01 58(3) 1_545 1_555 3_555
O23 O21 O12 89(4) 1_545 1_555 3_565
O23 O21 C24 151(4) 1_545 1_555 1_555
O23 O21 O23 137(5) 1_545 1_555 1_555
O23 O21 O22 126(4) 1_545 1_555 1_555
O23 O21 Fe1 40(3) 1_545 1_555 3_555
O23 O21 P21 162(5) 1_545 1_555 1_555
Fe1 O22 P21 158(5) 6_555 1_555 1_555
O21 O22 Fe1 140(5) 1_555 1_555 6_555
O21 O22 P21 38(4) 1_555 1_555 1_555
O23 O22 O21 60(4) 1_555 1_555 1_555
O23 O22 Fe1 122(4) 1_555 1_555 6_555
O23 O22 P21 36(4) 1_555 1_555 1_555
O13 O22 O23 139(5) 6_545 1_555 1_555
O13 O22 O21 79(4) 6_545 1_555 1_555
O13 O22 Fe1 91(4) 6_545 1_555 6_555
O13 O22 P21 108(5) 6_545 1_555 1_555
C24 O22 O13 87(3) 1_555 1_555 6_545
C24 O22 O23 70(3) 1_555 1_555 1_555
C24 O22 O21 61(3) 1_555 1_555 1_555
C24 O22 Fe1 158(5) 1_555 1_555 6_555
C24 O22 P21 39(3) 1_555 1_555 1_555
O23 O22 C24 127(4) 8_566 1_555 1_555
O23 O22 O13 135(5) 8_566 1_555 6_545
O23 O22 O23 85(4) 8_566 1_555 1_555
O23 O22 O21 141(5) 8_566 1_555 1_555
O23 O22 Fe1 46(3) 8_566 1_555 6_555
O23 O22 P21 118(5) 8_566 1_555 1_555
O21 O22 O23 65(3) 8_556 1_555 8_566
O21 O22 C24 157(5) 8_556 1_555 1_555
O21 O22 O13 95(4) 8_556 1_555 6_545
O21 O22 O23 94(4) 8_556 1_555 1_555
O21 O22 O21 98(4) 8_556 1_555 1_555
O21 O22 Fe1 44(3) 8_556 1_555 6_555
O21 O22 P21 119(5) 8_556 1_555 1_555
O11 O22 O21 89(4) 6_555 1_555 8_556
O11 O22 O23 55(3) 6_555 1_555 8_566
O11 O22 C24 113(3) 6_555 1_555 1_555
O11 O22 O13 86(4) 6_555 1_555 6_545
O11 O22 O23 134(5) 6_555 1_555 1_555
O11 O22 O21 164(5) 6_555 1_555 1_555
O11 O22 Fe1 45(3) 6_555 1_555 6_555
O11 O22 P21 146(5) 6_555 1_555 1_555
O12 O22 O11 62(4) 6_545 1_555 6_555
O12 O22 O21 53(3) 6_545 1_555 8_556
O12 O22 O23 87(4) 6_545 1_555 8_566
O12 O22 C24 138(4) 6_545 1_555 1_555
O12 O22 O13 51(3) 6_545 1_555 6_545
O12 O22 O23 146(4) 6_545 1_555 1_555
O12 O22 O21 111(4) 6_545 1_555 1_555
O12 O22 Fe1 42(3) 6_545 1_555 6_555
O12 O22 P21 150(6) 6_545 1_555 1_555
Fe1 O23 P21 143(7) 3_565 1_555 1_555
O12 O23 Fe1 109(5) 3_565 1_555 3_565
O12 O23 P21 105(6) 3_565 1_555 1_555
O21 O23 O12 68(5) 1_555 1_555 3_565
O21 O23 Fe1 167(5) 1_555 1_555 3_565
O21 O23 P21 37(4) 1_555 1_555 1_555
O22 O23 O21 58(4) 1_555 1_555 1_555
O22 O23 O12 116(5) 1_555 1_555 3_565
O22 O23 Fe1 131(5) 1_555 1_555 3_565
O22 O23 P21 36(3) 1_555 1_555 1_555
O11 O23 O22 148(4) 3_565 1_555 1_555
O11 O23 O21 130(5) 3_565 1_555 1_555
O11 O23 O12 62(4) 3_565 1_555 3_565
O11 O23 Fe1 50(3) 3_565 1_555 3_565
O11 O23 P21 167(6) 3_565 1_555 1_555
P11 O23 O11 33(3) 3_565 1_555 3_565
P11 O23 O22 127(4) 3_565 1_555 1_555
P11 O23 O21 99(4) 3_565 1_555 1_555
P11 O23 O12 34(3) 3_565 1_555 3_565
P11 O23 Fe1 82(4) 3_565 1_555 3_565
P11 O23 P21 135(6) 3_565 1_555 1_555
O22 O23 P11 83(3) 8_566 1_555 3_565
O22 O23 O11 64(3) 8_566 1_555 3_565
O22 O23 O22 95(4) 8_566 1_555 1_555
O22 O23 O21 148(5) 8_566 1_555 1_555
O22 O23 O12 116(5) 8_566 1_555 3_565
O22 O23 Fe1 45(3) 8_566 1_555 3_565
O22 O23 P21 128(6) 8_566 1_555 1_555
O01 O23 O22 91(4) 3_565 1_555 8_566
O01 O23 P11 89(3) 3_565 1_555 3_565
O01 O23 O11 64(3) 3_565 1_555 3_565
O01 O23 O22 145(4) 3_565 1_555 1_555
O01 O23 O21 121(4) 3_565 1_555 1_555
O01 O23 O12 92(4) 3_565 1_555 3_565
O01 O23 Fe1 46(2) 3_565 1_555 3_565
O01 O23 P21 119(4) 3_565 1_555 1_555
C24 O23 O01 90(2) 1_555 1_555 3_565
C24 O23 O22 128(4) 1_555 1_555 8_566
C24 O23 P11 149(4) 1_555 1_555 3_565
C24 O23 O11 153(4) 1_555 1_555 3_565
C24 O23 O22 59(3) 1_555 1_555 1_555
C24 O23 O21 56(3) 1_555 1_555 1_555
C24 O23 O12 115(4) 1_555 1_555 3_565
C24 O23 Fe1 118(4) 1_555 1_555 3_565
C24 O23 P21 30(3) 1_555 1_555 1_555
O21 O23 C24 81(3) 1_565 1_555 1_555
O21 O23 O01 56(3) 1_565 1_555 3_565
O21 O23 O22 58(3) 1_565 1_555 8_566
O21 O23 P11 123(4) 1_565 1_555 3_565
O21 O23 O11 90(4) 1_565 1_555 3_565
O21 O23 O22 99(4) 1_565 1_555 1_555
O21 O23 O21 137(5) 1_565 1_555 1_555
O21 O23 O12 145(5) 1_565 1_555 3_565
O21 O23 Fe1 40(3) 1_565 1_555 3_565
O21 O23 P21 102(5) 1_565 1_555 1_555
O13 O23 O21 127(4) 3_565 1_555 1_565
O13 O23 C24 150(4) 3_565 1_555 1_555
O13 O23 O01 115(4) 3_565 1_555 3_565
O13 O23 O22 71(3) 3_565 1_555 8_566
O13 O23 P11 29(2) 3_565 1_555 3_565
O13 O23 O11 52(3) 3_565 1_555 3_565
O13 O23 O22 100(4) 3_565 1_555 1_555
O13 O23 O21 95(4) 3_565 1_555 1_555
O13 O23 O12 51(3) 3_565 1_555 3_565
O13 O23 Fe1 92(4) 3_565 1_555 3_565
O13 O23 P21 121(5) 3_565 1_555 1_555
O12 O13 P11 37(4) 1_555 1_555 1_555
O11 O13 O12 61(4) 1_555 1_555 1_555
O11 O13 P11 33(4) 1_555 1_555 1_555
O22 O13 O11 128(4) 6_555 1_555 1_555
O22 O13 O12 70(4) 6_555 1_555 1_555
O22 O13 P11 106(5) 6_555 1_555 1_555
C14 O13 O22 120(4) 1_555 1_555 6_555
C14 O13 O11 53(3) 1_555 1_555 1_555
C14 O13 O12 64(3) 1_555 1_555 1_555
C14 O13 P11 35(3) 1_555 1_555 1_555
C25 O13 C14 127(3) 6_555 1_555 1_555
C25 O13 O22 66(3) 6_555 1_555 6_555
C25 O13 O11 166(4) 6_555 1_555 1_555
C25 O13 O12 133(4) 6_555 1_555 1_555
C25 O13 P11 156(5) 6_555 1_555 1_555
O23 O13 C25 134(3) 3_564 1_555 6_555
O23 O13 C14 95(3) 3_564 1_555 1_555
O23 O13 O22 78(3) 3_564 1_555 6_555
O23 O13 O11 55(3) 3_564 1_555 1_555
O23 O13 O12 45(3) 3_564 1_555 1_555
O23 O13 P11 60(3) 3_564 1_555 1_555
Fe1 O11 P11 123(6) 1_555 1_555 1_555
C14 O11 Fe1 166(4) 1_555 1_555 1_555
C14 O11 P11 49(3) 1_555 1_555 1_555
O12 O11 C14 70(4) 1_555 1_555 1_555
O12 O11 Fe1 98(5) 1_555 1_555 1_555
O12 O11 P11 34(4) 1_555 1_555 1_555
O13 O11 O12 57(3) 1_555 1_555 1_555
O13 O11 C14 70(3) 1_555 1_555 1_555
O13 O11 Fe1 110(4) 1_555 1_555 1_555
O13 O11 P11 33(3) 1_555 1_555 1_555
O23 O11 O13 73(4) 3_564 1_555 1_555
O23 O11 O12 51(4) 3_564 1_555 1_555
O23 O11 C14 120(4) 3_564 1_555 1_555
O23 O11 Fe1 49(3) 3_564 1_555 1_555
O23 O11 P11 75(5) 3_564 1_555 1_555
C13 O11 O23 136(4) 1_555 1_555 3_564
C13 O11 O13 100(4) 1_555 1_555 1_555
C13 O11 O12 88(4) 1_555 1_555 1_555
C13 O11 C14 30.0(12) 1_555 1_555 1_555
C13 O11 Fe1 148(4) 1_555 1_555 1_555
C13 O11 P11 77(4) 1_555 1_555 1_555
O22 O11 C13 162(4) 6_545 1_555 1_555
O22 O11 O23 61(3) 6_545 1_555 3_564
O22 O11 O13 78(3) 6_545 1_555 1_555
O22 O11 O12 105(4) 6_545 1_555 1_555
O22 O11 C14 145(3) 6_545 1_555 1_555
O22 O11 Fe1 43(2) 6_545 1_555 1_555
O22 O11 P11 107(5) 6_545 1_555 1_555
O01 O11 O22 88(3) 1_555 1_555 6_545
O01 O11 C13 105(3) 1_555 1_555 1_555
O01 O11 O23 61(3) 1_555 1_555 3_564
O01 O11 O13 134(4) 1_555 1_555 1_555
O01 O11 O12 85(4) 1_555 1_555 1_555
O01 O11 C14 124(3) 1_555 1_555 1_555
O01 O11 Fe1 45(2) 1_555 1_555 1_555
O01 O11 P11 118(5) 1_555 1_555 1_555
O12 O11 O01 55(3) 1_545 1_555 1_555
O12 O11 O22 60(3) 1_545 1_555 6_545
O12 O11 C13 118(4) 1_545 1_555 1_555
O12 O11 O23 89(4) 1_545 1_555 3_564
O12 O11 O13 138(4) 1_545 1_555 1_555
O12 O11 O12 135(6) 1_545 1_555 1_555
O12 O11 C14 147(4) 1_545 1_555 1_555
O12 O11 Fe1 41(3) 1_545 1_555 1_555
O12 O11 P11 164(7) 1_545 1_555 1_555
Fe1 O12 P11 131(6) 1_565 1_555 1_555
O23 O12 Fe1 106(5) 3_564 1_555 1_565
O23 O12 P11 91(6) 3_564 1_555 1_555
O13 O12 O23 84(4) 1_555 1_555 3_564
O13 O12 Fe1 99(4) 1_555 1_555 1_565
O13 O12 P11 37(3) 1_555 1_555 1_555
O11 O12 O13 62(4) 1_555 1_555 1_555
O11 O12 O23 68(5) 1_555 1_555 3_564
O11 O12 Fe1 160(4) 1_555 1_555 1_565
O11 O12 P11 34(4) 1_555 1_555 1_555
O21 O12 O11 128(5) 3_564 1_555 1_555
O21 O12 O13 109(4) 3_564 1_555 1_555
O21 O12 O23 60(4) 3_564 1_555 3_564
O21 O12 Fe1 50(3) 3_564 1_555 1_565
O21 O12 P11 141(6) 3_564 1_555 1_555
O01 O12 O21 63(3) 1_565 1_555 3_564
O01 O12 O11 151(4) 1_565 1_555 1_555
O01 O12 O13 145(5) 1_565 1_555 1_555
O01 O12 O23 114(5) 1_565 1_555 3_564
O01 O12 Fe1 49(3) 1_565 1_555 1_565
O01 O12 P11 155(7) 1_565 1_555 1_555
C14 O12 O01 120(4) 1_555 1_555 1_565
C14 O12 O21 174(3) 1_555 1_555 3_564
C14 O12 O11 53(3) 1_555 1_555 1_555
C14 O12 O13 65(3) 1_555 1_555 1_555
C14 O12 O23 121(5) 1_555 1_555 3_564
C14 O12 Fe1 126(5) 1_555 1_555 1_565
C14 O12 P11 36(3) 1_555 1_555 1_555
O22 O12 C14 112(3) 6_555 1_555 1_555
O22 O12 O01 91(4) 6_555 1_555 1_565
O22 O12 O21 62(3) 6_555 1_555 3_564
O22 O12 O11 118(4) 6_555 1_555 1_555
O22 O12 O13 59(3) 6_555 1_555 1_555
O22 O12 O23 89(4) 6_555 1_555 3_564
O22 O12 Fe1 42(2) 6_555 1_555 1_565
O22 O12 P11 95(4) 6_555 1_555 1_555
P21 O12 O22 75(3) 3_564 1_555 6_555
P21 O12 C14 150(5) 3_564 1_555 1_555
P21 O12 O01 88(3) 3_564 1_555 1_565
P21 O12 O21 31(3) 3_564 1_555 3_564
P21 O12 O11 97(4) 3_564 1_555 1_555
P21 O12 O13 98(4) 3_564 1_555 1_555
P21 O12 O23 29(3) 3_564 1_555 3_564
P21 O12 Fe1 79(4) 3_564 1_555 1_565
P21 O12 P11 117(6) 3_564 1_555 1_555
O11 O12 P21 121(4) 1_565 1_555 3_564
O11 O12 O22 58(3) 1_565 1_555 6_555
O11 O12 C14 85(4) 1_565 1_555 1_555
O11 O12 O01 61(3) 1_565 1_555 1_565
O11 O12 O21 92(4) 1_565 1_555 3_564
O11 O12 O11 135(6) 1_565 1_555 1_555
O11 O12 O13 87(4) 1_565 1_555 1_555
O11 O12 O23 145(5) 1_565 1_555 3_564
O11 O12 Fe1 42(3) 1_565 1_555 1_565
O11 O12 P11 102(6) 1_565 1_555 1_555
O13 P11 O12 107(5) 1_555 1_555 1_555
O11 P11 O13 114(5) 1_555 1_555 1_555
O11 P11 O12 112(6) 1_555 1_555 1_555
C14 P11 O11 92(5) 1_555 1_555 1_555
C14 P11 O13 116(4) 1_555 1_555 1_555
C14 P11 O12 116(5) 1_555 1_555 1_555
O23 P11 C14 153(3) 3_564 1_555 1_555
O23 P11 O11 72(5) 3_564 1_555 1_555
O23 P11 O13 91(4) 3_564 1_555 1_555
O23 P11 O12 55(5) 3_564 1_555 1_555
C15 P11 O23 172(3) 1_555 1_555 3_564
C15 P11 C14 25.9(9) 1_555 1_555 1_555
C15 P11 O11 113(5) 1_555 1_555 1_555
C15 P11 O13 93(4) 1_555 1_555 1_555
C15 P11 O12 117(5) 1_555 1_555 1_555
C13 P11 C15 50.2(10) 1_555 1_555 1_555
C13 P11 O23 129(3) 1_555 1_555 3_564
C13 P11 C14 24.3(9) 1_555 1_555 1_555
C13 P11 O11 71(4) 1_555 1_555 1_555
C13 P11 O13 136(4) 1_555 1_555 1_555
C13 P11 O12 112(4) 1_555 1_555 1_555
C21 C01 C01 119.880 1_555 1_555 2_655
C11 C01 C21 117.998 1_555 1_555 1_555
C11 C01 C01 122.026 1_555 1_555 2_655
C21 C01 C11 89.473 2_655 1_555 1_555
C21 C01 C21 152.395 2_655 1_555 1_555
C21 C01 C01 32.560 2_655 1_555 2_655
C11 C01 C21 63.908 2_655 1_555 2_655
C11 C01 C11 153.198 2_655 1_555 1_555
C11 C01 C21 88.504 2_655 1_555 1_555
C11 C01 C01 31.383 2_655 1_555 2_655
C22 C01 C11 69.161 1_555 1_555 2_655
C22 C01 C21 128.949 1_555 1_555 2_655
C22 C01 C11 136.656 1_555 1_555 1_555
C22 C01 C21 28.691 1_555 1_555 1_555
C22 C01 C01 98.320 1_555 1_555 2_655
C26 C01 C22 57.382 1_555 1_555 1_555
C26 C01 C11 108.061 1_555 1_555 2_655
C26 C01 C21 157.839 1_555 1_555 2_655
C26 C01 C11 95.527 1_555 1_555 1_555
C26 C01 C21 28.691 1_555 1_555 1_555
C26 C01 C01 136.837 1_555 1_555 2_655
C16 C01 C26 83.433 1_555 1_555 1_555
C16 C01 C22 109.025 1_555 1_555 1_555
C16 C01 C11 162.769 1_555 1_555 2_655
C16 C01 C21 109.787 1_555 1_555 2_655
C16 C01 C11 28.689 1_555 1_555 1_555
C16 C01 C21 96.930 1_555 1_555 1_555
C16 C01 C01 139.691 1_555 1_555 2_655
C12 C01 C16 57.377 1_555 1_555 1_555
C12 C01 C26 106.459 1_555 1_555 1_555
C12 C01 C22 161.798 1_555 1_555 1_555
C12 C01 C11 127.654 1_555 1_555 2_655
C12 C01 C21 69.229 1_555 1_555 2_655
C12 C01 C11 28.688 1_555 1_555 1_555
C12 C01 C21 134.665 1_555 1_555 1_555
C12 C01 C01 99.663 1_555 1_555 2_655
C22 C01 C12 58.269 2_655 1_555 1_555
C22 C01 C16 83.790 2_655 1_555 1_555
C22 C01 C26 164.030 2_655 1_555 1_555
C22 C01 C22 136.691 2_655 1_555 1_555
C22 C01 C11 86.624 2_655 1_555 2_655
C22 C01 C21 27.375 2_655 1_555 2_655
C22 C01 C11 68.812 2_655 1_555 1_555
C22 C01 C21 164.312 2_655 1_555 1_555
C22 C01 C01 56.274 2_655 1_555 2_655
C12 C01 C22 111.484 2_655 1_555 2_655
C12 C01 C12 132.872 2_655 1_555 1_555
C12 C01 C16 164.401 2_655 1_555 1_555
C12 C01 C26 81.996 2_655 1_555 1_555
C12 C01 C22 57.891 2_655 1_555 1_555
C12 C01 C11 27.118 2_655 1_555 2_655
C12 C01 C21 85.796 2_655 1_555 2_655
C12 C01 C11 159.515 2_655 1_555 1_555
C12 C01 C21 67.519 2_655 1_555 1_555
C12 C01 C01 55.261 2_655 1_555 2_655
C25 C24 C23 120.002 1_555 1_555 1_555
P21 C24 C25 118.1(19) 1_555 1_555 1_555
P21 C24 C23 121.0(19) 1_555 1_555 1_555
C22 C24 P21 150.1(18) 1_555 1_555 1_555
C22 C24 C25 90.001 1_555 1_555 1_555
C22 C24 C23 30.001 1_555 1_555 1_555
C26 C24 C22 60.002 1_555 1_555 1_555
C26 C24 P21 147(2) 1_555 1_555 1_555
C26 C24 C25 29.999 1_555 1_555 1_555
C26 C24 C23 90.003 1_555 1_555 1_555
O21 C24 C26 119(2) 1_555 1_555 1_555
O21 C24 C22 139.3(18) 1_555 1_555 1_555
O21 C24 P21 35(3) 1_555 1_555 1_555
O21 C24 C25 97(2) 1_555 1_555 1_555
O21 C24 C23 127(2) 1_555 1_555 1_555
O22 C24 O21 53(3) 1_555 1_555 1_555
O22 C24 C26 125(2) 1_555 1_555 1_555
O22 C24 C22 165.3(19) 1_555 1_555 1_555
O22 C24 P21 32(3) 1_555 1_555 1_555
O22 C24 C25 96(2) 1_555 1_555 1_555
O22 C24 C23 141.9(19) 1_555 1_555 1_555
C21 C24 O22 153(2) 1_555 1_555 1_555
C21 C24 O21 135.5(18) 1_555 1_555 1_555
C21 C24 C26 30.003 1_555 1_555 1_555
C21 C24 C22 29.999 1_555 1_555 1_555
C21 C24 P21 170.3(19) 1_555 1_555 1_555
C21 C24 C25 60.002 1_555 1_555 1_555
C21 C24 C23 60.000 1_555 1_555 1_555
O23 C24 C21 155.8(18) 1_555 1_555 1_555
O23 C24 O22 51(3) 1_555 1_555 1_555
O23 C24 O21 51(3) 1_555 1_555 1_555
O23 C24 C26 169.9(19) 1_555 1_555 1_555
O23 C24 C22 126.5(18) 1_555 1_555 1_555
O23 C24 P21 24(3) 1_555 1_555 1_555
O23 C24 C25 142.5(18) 1_555 1_555 1_555
O23 C24 C23 96.8(18) 1_555 1_555 1_555
C24 C25 C26 119.999 1_555 1_555 1_555
C23 C25 C24 29.998 1_555 1_555 1_555
C23 C25 C26 90.001 1_555 1_555 1_555
C21 C25 C23 59.999 1_555 1_555 1_555
C21 C25 C24 89.997 1_555 1_555 1_555
C21 C25 C26 30.002 1_555 1_555 1_555
C22 C25 C21 30.000 1_555 1_555 1_555
C22 C25 C23 29.999 1_555 1_555 1_555
C22 C25 C24 59.997 1_555 1_555 1_555
C22 C25 C26 60.002 1_555 1_555 1_555
P21 C25 C22 95.2(12) 1_555 1_555 1_555
P21 C25 C21 125.0(12) 1_555 1_555 1_555
P21 C25 C23 65.4(12) 1_555 1_555 1_555
P21 C25 C24 35.8(12) 1_555 1_555 1_555
P21 C25 C26 154.5(11) 1_555 1_555 1_555
O21 C25 P21 30(2) 1_555 1_555 1_555
O21 C25 C22 106.5(16) 1_555 1_555 1_555
O21 C25 C21 129.9(15) 1_555 1_555 1_555
O21 C25 C23 81.4(16) 1_555 1_555 1_555
O21 C25 C24 57.1(16) 1_555 1_555 1_555
O21 C25 C26 145.7(15) 1_555 1_555 1_555
O13 C25 O21 64(2) 6_545 1_555 1_555
O13 C25 P21 73.0(18) 6_545 1_555 1_555
O13 C25 C22 168.1(14) 6_545 1_555 1_555
O13 C25 C21 161.9(14) 6_545 1_555 1_555
O13 C25 C23 138.1(14) 6_545 1_555 1_555
O13 C25 C24 108.1(14) 6_545 1_555 1_555
O13 C25 C26 131.9(14) 6_545 1_555 1_555
C21 C26 C25 119.999 1_555 1_555 1_555
C24 C26 C21 89.998 1_555 1_555 1_555
C24 C26 C25 30.001 1_555 1_555 1_555
C22 C26 C24 59.997 1_555 1_555 1_555
C22 C26 C21 30.000 1_555 1_555 1_555
C22 C26 C25 89.999 1_555 1_555 1_555
C01 C26 C22 61.305 1_555 1_555 1_555
C01 C26 C24 121.303 1_555 1_555 1_555
C01 C26 C21 31.305 1_555 1_555 1_555
C01 C26 C25 151.304 1_555 1_555 1_555
C23 C26 C01 91.304 1_555 1_555 1_555
C23 C26 C22 29.999 1_555 1_555 1_555
C23 C26 C24 29.998 1_555 1_555 1_555
C23 C26 C21 59.999 1_555 1_555 1_555
C23 C26 C25 60.000 1_555 1_555 1_555
C11 C26 C23 114.570 1_555 1_555 1_555
C11 C26 C01 29.452 1_555 1_555 1_555
C11 C26 C22 85.948 1_555 1_555 1_555
C11 C26 C24 142.267 1_555 1_555 1_555
C11 C26 C21 57.440 1_555 1_555 1_555
C11 C26 C25 162.562 1_555 1_555 1_555
C26 C21 C22 119.996 1_555 1_555 1_555
C01 C21 C26 120.004 1_555 1_555 1_555
C01 C21 C22 120.001 1_555 1_555 1_555
C23 C21 C01 149.998 1_555 1_555 1_555
C23 C21 C26 89.998 1_555 1_555 1_555
C23 C21 C22 29.997 1_555 1_555 1_555
C25 C21 C23 60.000 1_555 1_555 1_555
C25 C21 C01 150.003 1_555 1_555 1_555
C25 C21 C26 29.999 1_555 1_555 1_555
C25 C21 C22 89.997 1_555 1_555 1_555
C01 C21 C25 158.473 2_655 1_555 1_555
C01 C21 C23 127.247 2_655 1_555 1_555
C01 C21 C01 27.559 2_655 1_555 1_555
C01 C21 C26 136.448 2_655 1_555 1_555
C01 C21 C22 99.316 2_655 1_555 1_555
C11 C21 C01 58.533 1_555 1_555 2_655
C11 C21 C25 123.413 1_555 1_555 1_555
C11 C21 C23 159.062 1_555 1_555 1_555
C11 C21 C01 31.003 1_555 1_555 1_555
C11 C21 C26 95.545 1_555 1_555 1_555
C11 C21 C22 139.510 1_555 1_555 1_555
C24 C21 C11 149.000 1_555 1_555 1_555
C24 C21 C01 152.438 1_555 1_555 2_655
C24 C21 C25 30.001 1_555 1_555 1_555
C24 C21 C23 29.999 1_555 1_555 1_555
C24 C21 C01 179.996 1_555 1_555 1_555
C24 C21 C26 60.000 1_555 1_555 1_555
C24 C21 C22 59.996 1_555 1_555 1_555
C12 C21 C24 97.259 2_655 1_555 1_555
C12 C21 C11 111.465 2_655 1_555 1_555
C12 C21 C01 56.797 2_655 1_555 2_655
C12 C21 C25 109.193 2_655 1_555 1_555
C12 C21 C23 83.692 2_655 1_555 1_555
C12 C21 C01 82.739 2_655 1_555 1_555
C12 C21 C26 116.303 2_655 1_555 1_555
C12 C21 C22 71.543 2_655 1_555 1_555
C11 C21 C12 28.510 2_655 1_555 2_655
C11 C21 C24 120.463 2_655 1_555 1_555
C11 C21 C11 90.470 2_655 1_555 1_555
C11 C21 C01 31.978 2_655 1_555 2_655
C11 C21 C25 137.563 2_655 1_555 1_555
C11 C21 C23 98.056 2_655 1_555 1_555
C11 C21 C01 59.534 2_655 1_555 1_555
C11 C21 C26 140.474 2_655 1_555 1_555
C11 C21 C22 74.681 2_655 1_555 1_555
C16 C21 C11 111.794 1_555 1_555 2_655
C16 C21 C12 136.745 1_555 1_555 2_655
C16 C21 C24 125.980 1_555 1_555 1_555
C16 C21 C11 26.648 1_555 1_555 1_555
C16 C21 C01 80.622 1_555 1_555 2_655
C16 C21 C25 108.775 1_555 1_555 1_555
C16 C21 C23 134.082 1_555 1_555 1_555
C16 C21 C01 54.023 1_555 1_555 1_555
C16 C21 C26 88.278 1_555 1_555 1_555
C16 C21 C22 128.130 1_555 1_555 1_555
C21 C22 C23 120.006 1_555 1_555 1_555
C24 C22 C21 90.005 1_555 1_555 1_555
C24 C22 C23 30.001 1_555 1_555 1_555
C26 C22 C24 60.001 1_555 1_555 1_555
C26 C22 C21 30.004 1_555 1_555 1_555
C26 C22 C23 90.001 1_555 1_555 1_555
C01 C22 C26 61.313 1_555 1_555 1_555
C01 C22 C24 121.314 1_555 1_555 1_555
C01 C22 C21 31.309 1_555 1_555 1_555
C01 C22 C23 151.314 1_555 1_555 1_555
C12 C22 C01 70.383 2_655 1_555 1_555
C12 C22 C26 90.540 2_655 1_555 1_555
C12 C22 C24 109.908 2_655 1_555 1_555
C12 C22 C21 79.289 2_655 1_555 1_555
C12 C22 C23 112.814 2_655 1_555 1_555
C25 C22 C12 101.655 1_555 1_555 2_655
C25 C22 C01 91.312 1_555 1_555 1_555
C25 C22 C26 29.999 1_555 1_555 1_555
C25 C22 C24 30.001 1_555 1_555 1_555
C25 C22 C21 60.004 1_555 1_555 1_555
C25 C22 C23 60.002 1_555 1_555 1_555
C11 C22 C25 122.127 2_655 1_555 1_555
C11 C22 C12 29.092 2_655 1_555 2_655
C11 C22 C01 54.454 2_655 1_555 1_555
C11 C22 C26 100.133 2_655 1_555 1_555
C11 C22 C24 138.175 2_655 1_555 1_555
C11 C22 C21 76.867 2_655 1_555 1_555
C11 C22 C23 139.365 2_655 1_555 1_555
C01 C22 C11 29.908 2_655 1_555 2_655
C01 C22 C25 110.850 2_655 1_555 1_555
C01 C22 C12 52.039 2_655 1_555 2_655
C01 C22 C01 25.406 2_655 1_555 1_555
C01 C22 C26 81.985 2_655 1_555 1_555
C01 C22 C24 139.106 2_655 1_555 1_555
C01 C22 C21 53.308 2_655 1_555 1_555
C01 C22 C23 162.431 2_655 1_555 1_555
C22 C23 C24 119.999 1_555 1_555 1_555
C21 C23 C22 29.997 1_555 1_555 1_555
C21 C23 C24 90.001 1_555 1_555 1_555
C25 C23 C21 60.001 1_555 1_555 1_555
C25 C23 C22 89.999 1_555 1_555 1_555
C25 C23 C24 30.000 1_555 1_555 1_555
C26 C23 C25 29.999 1_555 1_555 1_555
C26 C23 C21 30.003 1_555 1_555 1_555
C26 C23 C22 60.000 1_555 1_555 1_555
C26 C23 C24 59.999 1_555 1_555 1_555
P21 C23 C26 93.5(12) 1_555 1_555 1_555
P21 C23 C25 63.7(12) 1_555 1_555 1_555
P21 C23 C21 123.3(12) 1_555 1_555 1_555
P21 C23 C22 152.8(12) 1_555 1_555 1_555
P21 C23 C24 34.0(12) 1_555 1_555 1_555
C12 C11 C16 119.994 1_555 1_555 1_555
C01 C11 C12 120.006 1_555 1_555 1_555
C01 C11 C16 120.000 1_555 1_555 1_555
C13 C11 C01 149.998 1_555 1_555 1_555
C13 C11 C12 29.992 1_555 1_555 1_555
C13 C11 C16 90.002 1_555 1_555 1_555
C15 C11 C13 59.999 1_555 1_555 1_555
C15 C11 C01 150.003 1_555 1_555 1_555
C15 C11 C12 89.992 1_555 1_555 1_555
C15 C11 C16 30.003 1_555 1_555 1_555
C01 C11 C15 159.711 2_655 1_555 1_555
C01 C11 C13 127.652 2_655 1_555 1_555
C01 C11 C01 26.591 2_655 1_555 1_555
C01 C11 C12 99.438 2_655 1_555 1_555
C01 C11 C16 136.916 2_655 1_555 1_555
C21 C11 C01 57.559 1_555 1_555 2_655
C21 C11 C15 124.437 1_555 1_555 1_555
C21 C11 C13 156.812 1_555 1_555 1_555
C21 C11 C01 30.998 1_555 1_555 1_555
C21 C11 C12 137.308 1_555 1_555 1_555
C21 C11 C16 97.021 1_555 1_555 1_555
C14 C11 C21 149.003 1_555 1_555 1_555
C14 C11 C01 153.408 1_555 1_555 2_655
C14 C11 C15 29.999 1_555 1_555 1_555
C14 C11 C13 30.001 1_555 1_555 1_555
C14 C11 C01 179.999 1_555 1_555 1_555
C14 C11 C12 59.993 1_555 1_555 1_555
C14 C11 C16 60.001 1_555 1_555 1_555
C22 C11 C14 98.719 2_655 1_555 1_555
C22 C11 C21 111.126 2_655 1_555 1_555
C22 C11 C01 56.385 2_655 1_555 2_655
C22 C11 C15 111.219 2_655 1_555 1_555
C22 C11 C13 84.298 2_655 1_555 1_555
C22 C11 C01 81.280 2_655 1_555 1_555
C22 C11 C12 71.118 2_655 1_555 1_555
C22 C11 C16 118.378 2_655 1_555 1_555
C21 C11 C22 28.452 2_655 1_555 2_655
C21 C11 C14 121.449 2_655 1_555 1_555
C21 C11 C21 89.517 2_655 1_555 1_555
C21 C11 C01 31.962 2_655 1_555 2_655
C21 C11 C15 139.448 2_655 1_555 1_555
C21 C11 C13 98.272 2_655 1_555 1_555
C21 C11 C01 58.549 2_655 1_555 1_555
C21 C11 C12 74.190 2_655 1_555 1_555
C21 C11 C16 142.589 2_655 1_555 1_555
C26 C11 C21 110.528 1_555 1_555 2_655
C26 C11 C22 136.195 1_555 1_555 2_655
C26 C11 C14 124.980 1_555 1_555 1_555
C26 C11 C21 27.015 1_555 1_555 1_555
C26 C11 C01 80.014 1_555 1_555 2_655
C26 C11 C15 109.026 1_555 1_555 1_555
C26 C11 C13 131.834 1_555 1_555 1_555
C26 C11 C01 55.021 1_555 1_555 1_555
C26 C11 C12 125.589 1_555 1_555 1_555
C26 C11 C16 89.503 1_555 1_555 1_555
C11 C12 C13 120.007 1_555 1_555 1_555
C14 C12 C11 90.004 1_555 1_555 1_555
C14 C12 C13 30.003 1_555 1_555 1_555
C16 C12 C14 60.002 1_555 1_555 1_555
C16 C12 C11 30.002 1_555 1_555 1_555
C16 C12 C13 90.006 1_555 1_555 1_555
C01 C12 C16 61.308 1_555 1_555 1_555
C01 C12 C14 121.310 1_555 1_555 1_555
C01 C12 C11 31.306 1_555 1_555 1_555
C01 C12 C13 151.313 1_555 1_555 1_555
C22 C12 C01 69.691 2_655 1_555 1_555
C22 C12 C16 91.992 2_655 1_555 1_555
C22 C12 C14 112.117 2_655 1_555 1_555
C22 C12 C11 79.790 2_655 1_555 1_555
C22 C12 C13 114.497 2_655 1_555 1_555
C15 C12 C22 103.737 1_555 1_555 2_655
C15 C12 C01 91.312 1_555 1_555 1_555
C15 C12 C16 30.004 1_555 1_555 1_555
C15 C12 C14 29.998 1_555 1_555 1_555
C15 C12 C11 60.006 1_555 1_555 1_555
C15 C12 C13 60.001 1_555 1_555 1_555
C21 C12 C15 123.872 2_655 1_555 1_555
C21 C12 C22 29.168 2_655 1_555 2_655
C21 C12 C01 53.974 2_655 1_555 1_555
C21 C12 C16 101.235 2_655 1_555 1_555
C21 C12 C14 140.391 2_655 1_555 1_555
C21 C12 C11 77.300 2_655 1_555 1_555
C21 C12 C13 140.993 2_655 1_555 1_555
C01 C12 C21 29.741 2_655 1_555 2_655
C01 C12 C15 111.329 2_655 1_555 1_555
C01 C12 C22 51.726 2_655 1_555 2_655
C01 C12 C01 25.076 2_655 1_555 1_555
C01 C12 C16 82.305 2_655 1_555 1_555
C01 C12 C14 139.799 2_655 1_555 1_555
C01 C12 C11 53.444 2_655 1_555 1_555
C01 C12 C13 163.585 2_655 1_555 1_555
C14 C13 C12 119.999 1_555 1_555 1_555
C11 C13 C14 89.998 1_555 1_555 1_555
C11 C13 C12 30.000 1_555 1_555 1_555
C15 C13 C11 60.004 1_555 1_555 1_555
C15 C13 C14 29.995 1_555 1_555 1_555
C15 C13 C12 90.004 1_555 1_555 1_555
O11 C13 C15 90.8(18) 1_555 1_555 1_555
O11 C13 C11 144.8(17) 1_555 1_555 1_555
O11 C13 C14 62.9(18) 1_555 1_555 1_555
O11 C13 C12 159.3(19) 1_555 1_555 1_555
C16 C13 O11 118.6(17) 1_555 1_555 1_555
C16 C13 C15 30.004 1_555 1_555 1_555
C16 C13 C11 30.000 1_555 1_555 1_555
C16 C13 C14 59.999 1_555 1_555 1_555
C16 C13 C12 60.000 1_555 1_555 1_555
P11 C13 C16 93.6(11) 1_555 1_555 1_555
P11 C13 O11 32(2) 1_555 1_555 1_555
P11 C13 C15 63.7(11) 1_555 1_555 1_555
P11 C13 C11 123.6(11) 1_555 1_555 1_555
P11 C13 C14 33.8(11) 1_555 1_555 1_555
P11 C13 C12 153.5(11) 1_555 1_555 1_555
C13 C14 C15 120.009 1_555 1_555 1_555
P11 C14 C13 121.9(17) 1_555 1_555 1_555
P11 C14 C15 117.9(17) 1_555 1_555 1_555
C12 C14 P11 151.7(18) 1_555 1_555 1_555
C12 C14 C13 29.998 1_555 1_555 1_555
C12 C14 C15 90.011 1_555 1_555 1_555
C16 C14 C12 60.004 1_555 1_555 1_555
C16 C14 P11 147.7(17) 1_555 1_555 1_555
C16 C14 C13 90.002 1_555 1_555 1_555
C16 C14 C15 30.007 1_555 1_555 1_555
O11 C14 C16 156(2) 1_555 1_555 1_555
O11 C14 C12 115(2) 1_555 1_555 1_555
O11 C14 P11 39(3) 1_555 1_555 1_555
O11 C14 C13 87(2) 1_555 1_555 1_555
O11 C14 C15 145.0(17) 1_555 1_555 1_555
C11 C14 O11 140(2) 1_555 1_555 1_555
C11 C14 C16 30.001 1_555 1_555 1_555
C11 C14 C12 30.003 1_555 1_555 1_555
C11 C14 P11 175.2(13) 1_555 1_555 1_555
C11 C14 C13 60.001 1_555 1_555 1_555
C11 C14 C15 60.007 1_555 1_555 1_555
O12 C14 C11 155.9(19) 1_555 1_555 1_555
O12 C14 O11 56(3) 1_555 1_555 1_555
O12 C14 C16 143(2) 1_555 1_555 1_555
O12 C14 C12 141.1(15) 1_555 1_555 1_555
O12 C14 P11 29(2) 1_555 1_555 1_555
O12 C14 C13 115.8(18) 1_555 1_555 1_555
O12 C14 C15 119(2) 1_555 1_555 1_555
O13 C14 O12 50(2) 1_555 1_555 1_555
O13 C14 C11 147.6(13) 1_555 1_555 1_555
O13 C14 O11 57(2) 1_555 1_555 1_555
O13 C14 C16 120.6(14) 1_555 1_555 1_555
O13 C14 C12 162.3(15) 1_555 1_555 1_555
O13 C14 P11 28(2) 1_555 1_555 1_555
O13 C14 C13 143.8(15) 1_555 1_555 1_555
O13 C14 C15 92.1(14) 1_555 1_555 1_555
C16 C15 C14 119.992 1_555 1_555 1_555
C13 C15 C16 89.996 1_555 1_555 1_555
C13 C15 C14 29.997 1_555 1_555 1_555
C11 C15 C13 59.997 1_555 1_555 1_555
C11 C15 C16 29.998 1_555 1_555 1_555
C11 C15 C14 89.994 1_555 1_555 1_555
C12 C15 C11 30.003 1_555 1_555 1_555
C12 C15 C13 29.995 1_555 1_555 1_555
C12 C15 C16 60.001 1_555 1_555 1_555
C12 C15 C14 59.991 1_555 1_555 1_555
P11 C15 C12 96.0(12) 1_555 1_555 1_555
P11 C15 C11 126.0(12) 1_555 1_555 1_555
P11 C15 C13 66.1(11) 1_555 1_555 1_555
P11 C15 C16 155.9(12) 1_555 1_555 1_555
P11 C15 C14 36.2(11) 1_555 1_555 1_555
C15 C16 C11 119.999 1_555 1_555 1_555
C14 C16 C15 30.001 1_555 1_555 1_555
C14 C16 C11 89.998 1_555 1_555 1_555
C12 C16 C14 59.994 1_555 1_555 1_555
C12 C16 C15 89.995 1_555 1_555 1_555
C12 C16 C11 30.004 1_555 1_555 1_555
C01 C16 C12 61.315 1_555 1_555 1_555
C01 C16 C14 121.309 1_555 1_555 1_555
C01 C16 C15 151.309 1_555 1_555 1_555
C01 C16 C11 31.310 1_555 1_555 1_555
C13 C16 C01 91.309 1_555 1_555 1_555
C13 C16 C12 29.994 1_555 1_555 1_555
C13 C16 C14 30.000 1_555 1_555 1_555
C13 C16 C15 60.000 1_555 1_555 1_555
C13 C16 C11 59.999 1_555 1_555 1_555
C21 C16 C13 112.975 1_555 1_555 1_555
C21 C16 C01 29.047 1_555 1_555 1_555
C21 C16 C12 84.569 1_555 1_555 1_555
C21 C16 C14 140.425 1_555 1_555 1_555
C21 C16 C15 160.861 1_555 1_555 1_555
C21 C16 C11 56.331 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 3.00000 142029.25956 152266.00000 0.00001
2 3.01500 142102.26943 153195.00000 0.00001
3 3.03000 142174.04612 155019.00000 0.00001
4 3.04500 142244.59718 151969.00000 0.00001
5 3.06000 142313.93014 150307.00000 0.00001
6 3.07500 142382.05251 149557.00000 0.00001
7 3.09000 142448.97183 154659.00000 0.00001
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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_PLAT306_Fe-CAU-53           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O02 Check 
RESPONSE: This was refined from PXRD data, so no protons were refined.
;
_vrf_PLAT601_Fe-CAU-53           
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        113 Ang**3
RESPONSE: The compound is a MOF.
;
# end Validation Reply Form
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
