#------------------------------------------------------------------------------
#$Date: 2021-09-14 02:00:09 +0300 (Tue, 14 Sep 2021) $
#$Revision: 269120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708277
loop_
_publ_author_name
'Steinke, Felix'
'Javed, Ali'
'Wöhlbrandt, Stephan'
'Tiemann, Michael'
'Stock, Norbert'
_publ_section_title
;
 New isoreticular phosphonate MOFs based on a tetratopic linker
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02610K
_journal_year                    2021
_chemical_formula_moiety         'C52 Fe4 O28 P8, 4(O)'
_chemical_formula_sum            'C52 Fe4 O32 P8'
_chemical_formula_weight         1607.68
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 78.153(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.550(2)
_cell_length_b                   5.2256(6)
_cell_length_c                   29.039(7)
_cell_measurement_temperature    293.15
_cell_volume                     3349.0(9)
_diffrn_ambient_temperature      293.15
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_pd_char_colour                  yellow
_pd_proc_ls_prof_R_factor        0.0210
_pd_proc_ls_prof_wR_expected     0.0033
_pd_proc_ls_prof_wR_factor       0.0276
_refine_ls_goodness_of_fit_all   8.30812
_refine_ls_R_I_factor            0.0084
_cod_data_source_file            d1dt02610k3.cif
_cod_data_source_block           Fe-CAU-53
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708277
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
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)
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
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C14 O12 O01 120(4) 1_555 1_555 1_565
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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
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O22 O12 O01 91(4) 6_555 1_555 1_565
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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
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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
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O11 O12 P21 121(4) 1_565 1_555 3_564
O11 O12 O22 58(3) 1_565 1_555 6_555
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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
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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
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C14 P11 O13 116(4) 1_555 1_555 1_555
C14 P11 O12 116(5) 1_555 1_555 1_555
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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
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C15 P11 O11 113(5) 1_555 1_555 1_555
C15 P11 O13 93(4) 1_555 1_555 1_555
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C13 P11 O11 71(4) 1_555 1_555 1_555
C13 P11 O13 136(4) 1_555 1_555 1_555
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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
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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
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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
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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
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_
_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
8 3.10500 142514.69562 152156.00000 0.00001
9 3.12000 142579.23139 152387.00000 0.00001
10 3.13500 142642.58666 152795.00000 0.00001
11 3.15000 142704.76894 154611.00000 0.00001
12 3.16500 142765.78576 152710.00000 0.00001
13 3.18000 142825.64462 151157.00000 0.00001
14 3.19500 142884.35304 155477.00000 0.00001
15 3.21000 142941.91854 148848.00000 0.00001
16 3.22500 142998.34863 147715.00000 0.00001
17 3.24000 143053.65083 148155.00000 0.00001
18 3.25500 143107.83268 147945.00000 0.00001
19 3.27000 143160.90169 145530.00000 0.00001
20 3.28500 143212.86834 151040.00000 0.00001
21 3.30000 143263.74412 153836.00000 0.00001
22 3.31500 143313.53697 144996.00000 0.00001
23 3.33000 143362.25487 148477.00000 0.00001
24 3.34500 143409.90583 145780.00000 0.00001
25 3.36000 143456.49792 144641.00000 0.00001
26 3.37500 143502.03927 149477.00000 0.00001
27 3.39000 143546.53807 143295.00000 0.00001
28 3.40500 143590.00258 146263.00000 0.00001
29 3.42000 143632.44117 144428.00000 0.00001
30 3.43500 143673.86226 141066.00000 0.00001
31 3.45000 143714.27444 142815.00000 0.00001
32 3.46500 143753.68638 145856.00000 0.00001
33 3.48000 143792.10693 143778.00000 0.00001
34 3.49500 143829.54512 143368.00000 0.00001
35 3.51000 143866.01020 146940.00000 0.00001
36 3.52500 143901.51167 150035.00000 0.00001
37 3.54000 143936.05938 147521.00000 0.00001
38 3.55500 143969.66354 143657.00000 0.00001
39 3.57000 144002.33491 141363.00000 0.00001
40 3.58500 144034.08490 147312.00000 0.00001
41 3.60000 144064.92577 142634.00000 0.00001
42 3.61500 144094.87099 142407.00000 0.00001
43 3.63000 144123.93568 143258.00000 0.00001
44 3.64500 144152.13742 143166.00000 0.00001
45 3.66000 144179.49752 145319.00000 0.00001
46 3.67500 144206.04349 140874.00000 0.00001
47 3.69000 144231.81400 142968.00000 0.00001
48 3.70500 144256.87061 145547.00000 0.00001
49 3.72000 144281.33327 144523.00000 0.00001
50 3.73500 144305.55752 139147.00000 0.00001
51 3.75000 144330.72099 146101.00000 0.00001
52 3.76500 144351.44852 141510.00000 0.00001
53 3.78000 144371.32959 141115.00000 0.00001
54 3.79500 144390.37264 142544.00000 0.00001
55 3.81000 144408.58616 146554.00000 0.00001
56 3.82500 144425.97871 141427.00000 0.00001
57 3.84000 144442.55892 138207.00000 0.00001
58 3.85500 144458.33551 143285.00000 0.00001
59 3.87000 144473.31724 143227.00000 0.00001
60 3.88500 144487.51298 142256.00000 0.00001
61 3.90000 144500.93167 138048.00000 0.00001
62 3.91500 144513.58234 138961.00000 0.00001
63 3.93000 144525.47413 142903.00000 0.00001
64 3.94500 144536.61624 138819.00000 0.00001
65 3.96000 144547.01801 141439.00000 0.00001
66 3.97500 144556.68887 139035.00000 0.00001
67 3.99000 144565.63837 140140.00000 0.00001
68 4.00500 144573.87618 138157.00000 0.00001
69 4.02000 144581.41208 139339.00000 0.00001
70 4.03500 144588.25600 141637.00000 0.00001
71 4.05000 144594.41801 138802.00000 0.00001
72 4.06500 144599.90831 136053.00000 0.00001
73 4.08000 144604.73726 137251.00000 0.00001
74 4.09500 144608.91539 141586.00000 0.00001
75 4.11000 144612.45339 139639.00000 0.00001
76 4.12500 144615.36213 139797.00000 0.00001
77 4.14000 144617.65267 139771.00000 0.00001
78 4.15500 144619.33627 142238.00000 0.00001
79 4.17000 144620.42439 140686.00000 0.00001
80 4.18500 144620.92870 139281.00000 0.00001
81 4.20000 144620.86114 142889.00000 0.00001
82 4.21500 144620.23385 137639.00000 0.00001
83 4.23000 144619.05924 137402.00000 0.00001
84 4.24500 144617.34999 137549.00000 0.00001
85 4.26000 144615.11908 136785.00000 0.00001
86 4.27500 144612.37977 135494.00000 0.00001
87 4.29000 144609.14563 140819.00000 0.00001
88 4.30500 144605.43058 143745.00000 0.00001
89 4.32000 144601.24888 136057.00000 0.00001
90 4.33500 144596.61519 138725.00000 0.00001
91 4.35000 144591.54451 138057.00000 0.00001
92 4.36500 144586.05230 135549.00000 0.00001
93 4.38000 144580.15445 140497.00000 0.00001
94 4.39500 144573.86729 136207.00000 0.00001
95 4.41000 144567.20766 137998.00000 0.00001
96 4.42500 144560.19291 137285.00000 0.00001
97 4.44000 144552.84096 133559.00000 0.00001
98 4.45500 144545.17028 136332.00000 0.00001
99 4.47000 144537.19998 139181.00000 0.00001
100 4.48500 144528.94982 137622.00000 0.00001
101 4.50000 144520.44025 137410.00000 0.00001
102 4.51500 144511.69246 140846.00000 0.00001
103 4.53000 144502.72842 142199.00000 0.00001
104 4.54500 144493.57093 141247.00000 0.00001
105 4.56000 144484.24369 137956.00000 0.00001
106 4.57500 144474.77132 135401.00000 0.00001
107 4.59000 144465.17947 141828.00000 0.00001
108 4.60500 144455.49483 137110.00000 0.00001
109 4.62000 144445.74526 136977.00000 0.00001
110 4.63500 144435.95980 138492.00000 0.00001
111 4.65000 144426.16883 136886.00000 0.00001
112 4.66500 144416.40410 139765.00000 0.00001
113 4.68000 144406.69883 136736.00000 0.00001
114 4.69500 144397.08786 138321.00000 0.00001
115 4.71000 144387.60772 141138.00000 0.00001
116 4.72500 144378.29676 140752.00000 0.00001
117 4.74000 144369.19532 136018.00000 0.00001
118 4.75500 144360.34581 142991.00000 0.00001
119 4.77000 144351.79293 138171.00000 0.00001
120 4.78500 144343.58383 137357.00000 0.00001
121 4.80000 144335.76826 140039.00000 0.00001
122 4.81500 144328.39885 144231.00000 0.00001
123 4.83000 144321.53127 138378.00000 0.00001
124 4.84500 144315.22450 134373.00000 0.00001
125 4.86000 144309.54114 140967.00000 0.00001
126 4.87500 144304.54766 141117.00000 0.00001
127 4.89000 144300.31477 139818.00000 0.00001
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