#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/41/4334172.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_4334172
loop_
_publ_author_name
'Daniel Rosario-Amorin'
'Sabrina Ouizem'
'Diane A. Dickie'
'Yufeng Wen'
'Robert T. Paine'
'Jian Gao'
'John K. Grey'
'Ana de Bettencourt-Dias'
'Benjamin P. Hay'
'Laetitia H. Delmau'
_publ_section_title
;
 Synthesis, Lanthanide Coordination Chemistry, and Liquid-Liquid
 Extraction Performance of CMPO-Decorated Pyridine and Pyridine N-Oxide
 Platforms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3063
_journal_page_last               3083
_journal_paper_doi               10.1021/ic3025342
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C50 H62 N10 O26 P2 Pr2'
_chemical_formula_weight         1562.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.746(9)
_cell_angle_beta                 105.245(8)
_cell_angle_gamma                91.715(7)
_cell_formula_units_Z            2
_cell_length_a                   10.933(3)
_cell_length_b                   17.548(5)
_cell_length_c                   18.038(5)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      2.76
_cell_volume                     3280.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.1745
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23665
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       rod
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12870
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                6717
_reflns_number_total             12870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025342_si_001_07.cif
_cod_data_source_block           rprd306_0m-sr_[Pr(8)(NO3)3MeOH]n
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3280.4(16)
_cod_database_code               4334172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.22688(5) 1.44175(3) 0.77524(4) 0.02481(17) Uani 1 1 d . . .
Pr2 Pr 0.04918(6) 0.93641(3) 0.77307(4) 0.03467(19) Uani 1 1 d . . .
P1 P -0.0720(2) 1.13310(14) 0.77251(16) 0.0253(6) Uani 1 1 d . . .
P2 P 0.3586(2) 0.64090(13) 0.77255(16) 0.0235(6) Uani 1 1 d . . .
N1 N 0.3361(7) 1.2534(4) 0.7746(5) 0.030(2) Uani 1 1 d . . .
N2 N 0.1032(8) 1.1080(5) 0.6195(5) 0.033(2) Uani 1 1 d . A .
N3 N -0.0453(7) 0.7453(4) 0.7811(5) 0.028(2) Uani 1 1 d . . .
N4 N 0.0352(7) 0.6142(4) 0.6281(5) 0.029(2) Uani 1 1 d . A .
N5 N 0.2114(8) 1.4658(6) 0.9429(6) 0.041(2) Uani 1 1 d . . .
N6 N -0.0642(8) 1.4048(5) 0.7431(6) 0.040(2) Uani 1 1 d . . .
N7 N 0.2975(10) 1.4094(5) 0.6213(6) 0.040(2) Uani 1 1 d . . .
N8 N 0.2336(9) 0.9613(6) 0.9358(7) 0.054(3) Uani 1 1 d . . .
N9 N -0.1891(14) 0.9026(7) 0.6333(7) 0.064(4) Uani 1 1 d . . .
N10 N 0.3226(17) 0.9136(9) 0.7463(11) 0.0485(18) Uani 0.615(7) 1 d P A 1
N10A N 0.222(3) 0.8821(17) 0.6733(19) 0.0485(18) Uani 0.385(7) 1 d P A 2
O1 O 0.2457(6) 1.3020(4) 0.7591(5) 0.0345(18) Uani 1 1 d . . .
O2 O -0.0647(6) 1.0529(3) 0.7921(4) 0.0320(17) Uani 1 1 d . A .
O3 O 0.1329(6) 1.0395(4) 0.7169(4) 0.0307(17) Uani 1 1 d . A .
O4 O 0.0219(6) 0.7964(4) 0.7580(5) 0.0345(18) Uani 1 1 d . A .
O5 O 0.3630(6) 0.5587(3) 0.7866(4) 0.0292(16) Uani 1 1 d . . .
O6 O 0.0983(5) 0.5435(4) 0.7232(4) 0.0270(16) Uani 1 1 d . . .
O7 O 0.2278(7) 1.5227(4) 0.9101(4) 0.0380(18) Uani 1 1 d . . .
O8 O 0.2104(6) 1.3975(4) 0.9021(5) 0.0395(19) Uani 1 1 d . . .
O9 O 0.1951(9) 1.4746(5) 1.0078(5) 0.066(3) Uani 1 1 d . . .
O10 O -0.0086(7) 1.4511(4) 0.8035(5) 0.044(2) Uani 1 1 d . . .
O11 O -0.1815(7) 1.3939(4) 0.7187(6) 0.056(2) Uani 1 1 d . . .
O12 O 0.0059(6) 1.3686(4) 0.7045(5) 0.042(2) Uani 1 1 d . . .
O13 O 0.3799(6) 1.4122(4) 0.6844(5) 0.0342(18) Uani 1 1 d . . .
O14 O 0.1845(7) 1.4188(4) 0.6237(5) 0.046(2) Uani 1 1 d . . .
O15 O 0.3220(8) 1.3945(5) 0.5573(5) 0.060(2) Uani 1 1 d . . .
O16 O 0.1874(7) 0.8938(4) 0.8998(5) 0.048(2) Uani 1 1 d . A .
O17 O 0.1877(7) 1.0173(4) 0.9024(6) 0.061(3) Uani 1 1 d . A .
O18 O 0.3169(9) 0.9723(5) 0.9985(6) 0.071(3) Uani 1 1 d . A .
O19A O -0.118(4) 0.942(3) 0.6236(13) 0.047(12) Uani 0.38(6) 1 d P A 1
O19 O -0.055(3) 0.9050(17) 0.6275(10) 0.060(9) Uani 0.62(6) 1 d P A 2
O20 O -0.1900(7) 0.9006(4) 0.7012(5) 0.045(2) Uani 1 1 d . A .
O21 O -0.2805(11) 0.8877(6) 0.5770(6) 0.097(4) Uani 1 1 d . A .
O22 O 0.2202(15) 0.8737(9) 0.7061(11) 0.0485(18) Uani 0.615(7) 1 d P A 1
O23 O 0.3201(11) 0.9565(7) 0.8083(9) 0.0485(18) Uani 0.615(7) 1 d P A 1
O24 O 0.4187(11) 0.9111(7) 0.7224(8) 0.0485(18) Uani 0.615(7) 1 d P A 1
O22A O 0.1082(19) 0.8720(10) 0.6425(14) 0.0485(18) Uani 0.385(7) 1 d P A 2
O23A O 0.259(2) 0.8994(14) 0.7503(16) 0.0485(18) Uani 0.385(7) 1 d P A 2
O24A O 0.3045(18) 0.8742(11) 0.6393(14) 0.0485(18) Uani 0.385(7) 1 d P A 2
O25 O 0.4516(7) 1.4278(4) 0.8566(5) 0.0350(18) Uani 1 1 d D . .
H25B H 0.466(10) 1.453(5) 0.824(5) 0.042 Uiso 1 1 d D . .
O26 O -0.0866(7) 0.9214(4) 0.8651(5) 0.0400(19) Uani 1 1 d D A .
H26B H -0.156(6) 0.931(6) 0.837(5) 0.048 Uiso 1 1 d D . .
C1 C 0.4451(9) 1.2631(6) 0.7543(7) 0.035(3) Uani 1 1 d . . .
H1A H 0.4580 1.3054 0.7299 0.043 Uiso 1 1 calc R . .
C2 C 0.5383(10) 1.2116(6) 0.7689(8) 0.045(3) Uani 1 1 d . . .
H2A H 0.6170 1.2197 0.7572 0.054 Uiso 1 1 calc R . .
C3 C 0.5142(10) 1.1474(6) 0.8012(7) 0.044(3) Uani 1 1 d . . .
H3A H 0.5751 1.1100 0.8094 0.053 Uiso 1 1 calc R . .
C4 C 0.4018(10) 1.1388(6) 0.8210(7) 0.040(3) Uani 1 1 d . . .
H4A H 0.3871 1.0966 0.8451 0.048 Uiso 1 1 calc R . .
C5 C 0.3092(9) 1.1915(5) 0.8059(6) 0.029(3) Uani 1 1 d . A .
C6 C 0.1847(8) 1.1844(6) 0.8245(6) 0.029(2) Uani 1 1 d . . .
H6A H 0.1728 1.2336 0.8570 0.035 Uiso 1 1 calc R A .
H6B H 0.1856 1.1427 0.8553 0.035 Uiso 1 1 calc R . .
C7 C 0.0700(8) 1.1658(5) 0.7489(6) 0.025(2) Uani 1 1 d . A .
H7A H 0.0539 1.2132 0.7250 0.030 Uiso 1 1 calc R . .
C8 C 0.1035(8) 1.1012(5) 0.6910(6) 0.022(2) Uani 1 1 d . . .
C9 C 0.0639(11) 1.1746(6) 0.5817(8) 0.044(3) Uani 1 1 d . . .
H9A H 0.0235 1.2102 0.6152 0.053 Uiso 1 1 calc R A .
H9B H -0.0003 1.1560 0.5312 0.053 Uiso 1 1 calc R . .
C10 C 0.1747(12) 1.2186(7) 0.5676(8) 0.056(4) Uani 1 1 d . A .
H10A H 0.1439 1.2623 0.5425 0.085 Uiso 1 1 calc R . .
H10B H 0.2139 1.1839 0.5335 0.085 Uiso 1 1 calc R . .
H10C H 0.2378 1.2380 0.6176 0.085 Uiso 1 1 calc R . .
C11 C 0.1410(10) 1.0408(6) 0.5693(7) 0.041(3) Uani 1 1 d . . .
H11A H 0.1102 1.0455 0.5137 0.049 Uiso 1 1 calc R A .
H11B H 0.1018 0.9918 0.5761 0.049 Uiso 1 1 calc R . .
C12 C 0.2894(10) 1.0396(7) 0.5930(8) 0.052(3) Uani 1 1 d . A .
H12A H 0.3139 0.9955 0.5603 0.077 Uiso 1 1 calc R . .
H12B H 0.3195 1.0347 0.6480 0.077 Uiso 1 1 calc R . .
H12C H 0.3277 1.0879 0.5854 0.077 Uiso 1 1 calc R . .
C13 C -0.0964(9) 1.2019(5) 0.8523(6) 0.027(2) Uani 1 1 d . A .
C14 C -0.1589(10) 1.1751(5) 0.9014(7) 0.034(3) Uani 1 1 d . . .
H14A H -0.1764 1.1208 0.8968 0.041 Uiso 1 1 calc R A .
C15 C -0.1961(10) 1.2260(6) 0.9569(7) 0.039(3) Uani 1 1 d . A .
H15A H -0.2431 1.2079 0.9887 0.047 Uiso 1 1 calc R . .
C16 C -0.1626(11) 1.3052(6) 0.9650(7) 0.046(3) Uani 1 1 d . . .
H16A H -0.1835 1.3408 1.0049 0.055 Uiso 1 1 calc R A .
C17 C -0.1018(11) 1.3323(6) 0.9180(7) 0.041(3) Uani 1 1 d . A .
H17A H -0.0831 1.3866 0.9237 0.050 Uiso 1 1 calc R . .
C18 C -0.0660(9) 1.2816(5) 0.8612(6) 0.030(2) Uani 1 1 d . . .
H18A H -0.0214 1.3006 0.8286 0.037 Uiso 1 1 calc R A .
C19 C -0.2006(9) 1.1365(6) 0.6878(6) 0.033(3) Uani 1 1 d . A .
C20 C -0.2185(10) 1.2010(6) 0.6512(7) 0.043(3) Uani 1 1 d . . .
H20A H -0.1583 1.2447 0.6703 0.052 Uiso 1 1 calc R A .
C21 C -0.3210(12) 1.2028(8) 0.5883(8) 0.062(4) Uani 1 1 d . A .
H21A H -0.3315 1.2469 0.5636 0.074 Uiso 1 1 calc R . .
C22 C -0.4108(12) 1.1371(8) 0.5610(9) 0.061(4) Uani 1 1 d . . .
H22A H -0.4826 1.1364 0.5176 0.073 Uiso 1 1 calc R A .
C23 C -0.3921(10) 1.0746(7) 0.5983(8) 0.050(3) Uani 1 1 d . A .
H23A H -0.4524 1.0308 0.5796 0.060 Uiso 1 1 calc R . .
C24 C -0.2911(9) 1.0726(6) 0.6608(6) 0.035(3) Uani 1 1 d . . .
H24A H -0.2821 1.0287 0.6857 0.041 Uiso 1 1 calc R A .
C25 C -0.1750(9) 0.7458(6) 0.7654(8) 0.044(3) Uani 1 1 d . A .
H25A H -0.2159 0.7847 0.7395 0.053 Uiso 1 1 calc R . .
C26 C -0.2459(10) 0.6934(6) 0.7853(8) 0.045(3) Uani 1 1 d . . .
H26A H -0.3360 0.6934 0.7710 0.054 Uiso 1 1 calc R A .
C27 C -0.1848(10) 0.6379(6) 0.8280(8) 0.050(4) Uani 1 1 d . A .
H27A H -0.2314 0.6030 0.8473 0.060 Uiso 1 1 calc R . .
C28 C -0.0554(10) 0.6367(6) 0.8403(7) 0.037(3) Uani 1 1 d . . .
H28A H -0.0129 0.5976 0.8653 0.044 Uiso 1 1 calc R A .
C29 C 0.0131(9) 0.6894(5) 0.8180(6) 0.028(2) Uani 1 1 d . A .
C30 C 0.1559(9) 0.6894(6) 0.8286(6) 0.029(2) Uani 1 1 d . . .
H30A H 0.1961 0.7410 0.8574 0.035 Uiso 1 1 calc R A .
H30B H 0.1896 0.6508 0.8614 0.035 Uiso 1 1 calc R . .
C31 C 0.1949(8) 0.6713(5) 0.7531(6) 0.026(2) Uani 1 1 d . A .
H31A H 0.1901 0.7184 0.7285 0.031 Uiso 1 1 calc R . .
C32 C 0.1058(9) 0.6053(6) 0.6969(6) 0.029(2) Uani 1 1 d . . .
C33 C 0.0334(11) 0.6843(7) 0.5913(7) 0.049(3) Uani 1 1 d . . .
H33A H 0.0675 0.7302 0.6328 0.058 Uiso 1 1 calc R A .
H33B H -0.0558 0.6921 0.5653 0.058 Uiso 1 1 calc R . .
C34 C 0.1122(11) 0.6790(7) 0.5300(8) 0.054(3) Uani 1 1 d . A .
H34A H 0.1065 0.7265 0.5079 0.082 Uiso 1 1 calc R . .
H34B H 0.0782 0.6343 0.4881 0.082 Uiso 1 1 calc R . .
H34C H 0.2014 0.6730 0.5556 0.082 Uiso 1 1 calc R . .
C35 C -0.0572(10) 0.5495(6) 0.5829(7) 0.040(3) Uani 1 1 d . . .
H35A H -0.0179 0.5000 0.5889 0.049 Uiso 1 1 calc R A .
H35B H -0.0784 0.5531 0.5268 0.049 Uiso 1 1 calc R . .
C36 C -0.1786(11) 0.5488(7) 0.6086(8) 0.057(4) Uani 1 1 d . A .
H36A H -0.2371 0.5049 0.5767 0.085 Uiso 1 1 calc R . .
H36B H -0.2187 0.5974 0.6020 0.085 Uiso 1 1 calc R . .
H36C H -0.1585 0.5438 0.6637 0.085 Uiso 1 1 calc R . .
C37 C 0.4546(8) 0.7072(5) 0.8564(6) 0.025(2) Uani 1 1 d . . .
C38 C 0.4359(9) 0.7864(5) 0.8687(6) 0.031(2) Uani 1 1 d . . .
H38A H 0.3664 0.8065 0.8359 0.037 Uiso 1 1 calc R . .
C39 C 0.5232(10) 0.8350(6) 0.9310(6) 0.036(3) Uani 1 1 d . . .
H39A H 0.5125 0.8889 0.9411 0.043 Uiso 1 1 calc R . .
C40 C 0.6253(10) 0.8051(7) 0.9782(7) 0.046(3) Uani 1 1 d . . .
H40A H 0.6851 0.8392 1.0190 0.055 Uiso 1 1 calc R . .
C41 C 0.6411(11) 0.7272(7) 0.9670(7) 0.047(3) Uani 1 1 d . . .
H41A H 0.7103 0.7077 1.0006 0.057 Uiso 1 1 calc R . .
C42 C 0.5551(9) 0.6764(6) 0.9059(7) 0.035(3) Uani 1 1 d . . .
H42A H 0.5645 0.6222 0.8981 0.042 Uiso 1 1 calc R . .
C43 C 0.4144(8) 0.6540(6) 0.6899(6) 0.028(2) Uani 1 1 d . . .
C44 C 0.4517(10) 0.5907(6) 0.6451(7) 0.049(3) Uani 1 1 d . . .
H44A H 0.4459 0.5404 0.6574 0.059 Uiso 1 1 calc R . .
C45 C 0.4971(11) 0.6015(7) 0.5827(8) 0.051(3) Uani 1 1 d . . .
H45A H 0.5188 0.5579 0.5510 0.061 Uiso 1 1 calc R . .
C46 C 0.5116(12) 0.6744(8) 0.5654(8) 0.056(4) Uani 1 1 d . . .
H46A H 0.5408 0.6806 0.5214 0.067 Uiso 1 1 calc R . .
C47 C 0.4832(13) 0.7392(8) 0.6130(8) 0.060(4) Uani 1 1 d . . .
H47A H 0.4980 0.7900 0.6039 0.072 Uiso 1 1 calc R . .
C48 C 0.4333(11) 0.7279(6) 0.6735(7) 0.045(3) Uani 1 1 d . . .
H48A H 0.4111 0.7716 0.7049 0.054 Uiso 1 1 calc R . .
C49 C 0.5017(11) 1.3962(7) 0.9245(7) 0.048(3) Uani 1 1 d . . .
H49A H 0.5948 1.4026 0.9389 0.073 Uiso 1 1 calc R . .
H49B H 0.4739 1.3409 0.9142 0.073 Uiso 1 1 calc R . .
H49C H 0.4710 1.4231 0.9675 0.073 Uiso 1 1 calc R . .
C50 C -0.0734(11) 0.8903(8) 0.9333(8) 0.053(3) Uani 1 1 d . . .
H50A H -0.1510 0.8962 0.9506 0.080 Uiso 1 1 calc R A .
H50B H -0.0008 0.9178 0.9745 0.080 Uiso 1 1 calc R . .
H50C H -0.0592 0.8351 0.9225 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pr1 O5 137.5(2) . 1_565
O1 Pr1 O6 144.0(2) . 1_565
O5 Pr1 O6 69.6(2) 1_565 1_565
O1 Pr1 O25 75.4(2) . .
O5 Pr1 O25 70.3(2) 1_565 .
O6 Pr1 O25 139.0(2) 1_565 .
O1 Pr1 O8 71.9(2) . .
O5 Pr1 O8 118.3(2) 1_565 .
O6 Pr1 O8 121.4(2) 1_565 .
O25 Pr1 O8 72.0(2) . .
O1 Pr1 O7 120.8(3) . .
O5 Pr1 O7 76.2(2) 1_565 .
O6 Pr1 O7 83.8(2) 1_565 .
O25 Pr1 O7 78.6(2) . .
O8 Pr1 O7 49.6(2) . .
O1 Pr1 O12 70.3(2) . .
O5 Pr1 O12 144.4(2) 1_565 .
O6 Pr1 O12 76.5(2) 1_565 .
O25 Pr1 O12 144.5(2) . .
O8 Pr1 O12 88.5(2) . .
O7 Pr1 O12 111.4(2) . .
O1 Pr1 O14 84.4(2) . .
O5 Pr1 O14 89.8(2) 1_565 .
O6 Pr1 O14 70.5(2) 1_565 .
O25 Pr1 O14 117.7(2) . .
O8 Pr1 O14 151.6(2) . .
O7 Pr1 O14 153.8(2) . .
O12 Pr1 O14 68.3(3) . .
O1 Pr1 O13 74.4(2) . .
O5 Pr1 O13 70.6(2) 1_565 .
O6 Pr1 O13 104.5(2) 1_565 .
O25 Pr1 O13 69.5(2) . .
O8 Pr1 O13 133.7(2) . .
O7 Pr1 O13 139.8(2) . .
O12 Pr1 O13 108.8(2) . .
O14 Pr1 O13 48.3(2) . .
O1 Pr1 O10 100.9(2) . .
O5 Pr1 O10 121.1(2) 1_565 .
O6 Pr1 O10 63.8(2) 1_565 .
O25 Pr1 O10 135.4(3) . .
O8 Pr1 O10 64.9(2) . .
O7 Pr1 O10 65.1(2) . .
O12 Pr1 O10 47.1(2) . .
O14 Pr1 O10 105.9(2) . .
O13 Pr1 O10 153.7(2) . .
O4 Pr2 O2 141.4(2) . .
O4 Pr2 O3 141.5(2) . .
O2 Pr2 O3 70.2(2) . .
O4 Pr2 O23A 79.4(6) . .
O2 Pr2 O23A 139.0(6) . .
O3 Pr2 O23A 71.8(6) . .
O4 Pr2 O19 81.4(7) . .
O2 Pr2 O19 93.5(9) . .
O3 Pr2 O19 73.9(4) . .
O23A Pr2 O19 90.2(10) . .
O4 Pr2 O26 78.5(2) . .
O2 Pr2 O26 70.5(2) . .
O3 Pr2 O26 139.4(2) . .
O23A Pr2 O26 140.3(6) . .
O19 Pr2 O26 118.3(6) . .
O4 Pr2 O17 120.0(3) . .
O2 Pr2 O17 76.1(2) . .
O3 Pr2 O17 82.4(3) . .
O23A Pr2 O17 84.4(6) . .
O19 Pr2 O17 156.3(5) . .
O26 Pr2 O17 78.7(3) . .
O4 Pr2 O20 75.1(2) . .
O2 Pr2 O20 72.0(2) . .
O3 Pr2 O20 109.5(2) . .
O23A Pr2 O20 136.5(6) . .
O19 Pr2 O20 51.8(6) . .
O26 Pr2 O20 66.8(3) . .
O17 Pr2 O20 139.0(2) . .
O4 Pr2 O16 71.0(2) . .
O2 Pr2 O16 116.6(2) . .
O3 Pr2 O16 120.7(2) . .
O23A Pr2 O16 71.7(6) . .
O19 Pr2 O16 149.1(9) . .
O26 Pr2 O16 70.1(2) . .
O17 Pr2 O16 49.0(2) . .
O20 Pr2 O16 129.2(3) . .
O4 Pr2 O22 71.1(4) . .
O2 Pr2 O22 143.7(4) . .
O3 Pr2 O22 73.7(4) . .
O23A Pr2 O22 18.5(6) . .
O19 Pr2 O22 72.9(9) . .
O26 Pr2 O22 145.6(4) . .
O17 Pr2 O22 102.8(4) . .
O20 Pr2 O22 118.1(4) . .
O16 Pr2 O22 85.0(4) . .
O4 Pr2 O22A 71.2(5) . .
O2 Pr2 O22A 127.1(5) . .
O3 Pr2 O22A 70.7(4) . .
O23A Pr2 O22A 49.1(8) . .
O19 Pr2 O22A 41.6(10) . .
O26 Pr2 O22A 145.4(5) . .
O17 Pr2 O22A 131.1(5) . .
O20 Pr2 O22A 89.2(5) . .
O16 Pr2 O22A 113.5(5) . .
O22 Pr2 O22A 31.3(6) . .
O4 Pr2 O19A 94.5(8) . .
O2 Pr2 O19A 74.5(10) . .
O3 Pr2 O19A 70.9(6) . .
O23A Pr2 O19A 106.7(11) . .
O19 Pr2 O19A 19.3(5) . .
O26 Pr2 O19A 107.6(8) . .
O17 Pr2 O19A 145.4(9) . .
O20 Pr2 O19A 42.6(7) . .
O16 Pr2 O19A 165.5(8) . .
O22 Pr2 O19A 90.6(11) . .
O22A Pr2 O19A 59.8(11) . .
O2 P1 C19 111.7(4) . .
O2 P1 C13 110.8(4) . .
C19 P1 C13 107.7(4) . .
O2 P1 C7 112.3(4) . .
C19 P1 C7 105.2(5) . .
C13 P1 C7 108.9(4) . .
O5 P2 C43 112.8(4) . .
O5 P2 C37 111.0(4) . .
C43 P2 C37 107.5(5) . .
O5 P2 C31 111.2(4) . .
C43 P2 C31 106.5(5) . .
C37 P2 C31 107.6(4) . .
O1 N1 C1 120.2(8) . .
O1 N1 C5 117.2(8) . .
C1 N1 C5 122.5(8) . .
C8 N2 C9 126.2(9) . .
C8 N2 C11 118.1(9) . .
C9 N2 C11 115.7(9) . .
O4 N3 C29 120.4(8) . .
O4 N3 C25 120.9(9) . .
C29 N3 C25 118.6(9) . .
C32 N4 C35 117.1(9) . .
C32 N4 C33 127.5(9) . .
C35 N4 C33 115.4(9) . .
O9 N5 O7 122.4(10) . .
O9 N5 O8 121.7(11) . .
O7 N5 O8 115.8(9) . .
O11 N6 O10 123.4(9) . .
O11 N6 O12 119.9(9) . .
O10 N6 O12 116.6(8) . .
O15 N7 O13 122.4(10) . .
O15 N7 O14 119.8(10) . .
O13 N7 O14 117.7(9) . .
O18 N8 O16 122.2(11) . .
O18 N8 O17 122.4(11) . .
O16 N8 O17 115.4(11) . .
O19A N9 O21 111(2) . .
O19A N9 O20 118.3(16) . .
O21 N9 O20 125.1(14) . .
O19A N9 O19 40(2) . .
O21 N9 O19 123.3(13) . .
O20 N9 O19 109.7(13) . .
O24 N10 O23 122.1(17) . .
O24 N10 O22 120.3(18) . .
O23 N10 O22 117.6(17) . .
O22A N10A O24A 125(3) . .
O22A N10A O23A 117(3) . .
O24A N10A O23A 117(3) . .
O22A N10A Pr2 63.0(15) . .
O24A N10A Pr2 167(2) . .
O23A N10A Pr2 55.9(14) . .
N1 O1 Pr1 138.3(5) . .
P1 O2 Pr2 140.5(4) . .
C8 O3 Pr2 142.1(6) . .
N3 O4 Pr2 137.0(5) . .
P2 O5 Pr1 142.3(4) . 1_545
C32 O6 Pr1 142.5(6) . 1_545
N5 O7 Pr1 97.1(6) . .
N5 O8 Pr1 97.2(6) . .
N6 O10 Pr1 94.4(6) . .
N6 O12 Pr1 101.0(5) . .
N7 O13 Pr1 96.5(6) . .
N7 O14 Pr1 97.5(6) . .
N8 O16 Pr2 96.6(7) . .
N8 O17 Pr2 98.5(7) . .
N9 O19A Pr2 91(2) . .
N9 O19 Pr2 96.1(10) . .
N9 O20 Pr2 100.5(8) . .
N10 O22 Pr2 102.3(13) . .
N10 O23 Pr2 93.0(11) . .
N10A O22A Pr2 93.2(19) . .
N10A O23A Pr2 98.3(18) . .
C49 O25 Pr1 134.0(7) . .
C50 O26 Pr2 136.2(6) . .
N1 C1 C2 120.4(10) . .
C1 C2 C3 118.7(11) . .
C4 C3 C2 119.7(10) . .
C3 C4 C5 120.6(11) . .
N1 C5 C4 118.1(9) . .
N1 C5 C6 118.8(8) . .
C4 C5 C6 123.1(10) . .
C5 C6 C7 112.2(9) . .
C8 C7 C6 108.6(7) . .
C8 C7 P1 108.9(6) . .
C6 C7 P1 110.4(7) . .
O3 C8 N2 121.4(8) . .
O3 C8 C7 115.1(9) . .
N2 C8 C7 123.5(9) . .
N2 C9 C10 112.5(9) . .
N2 C11 C12 109.6(8) . .
C14 C13 C18 119.6(9) . .
C14 C13 P1 117.9(7) . .
C18 C13 P1 122.2(8) . .
C15 C14 C13 120.8(9) . .
C14 C15 C16 118.1(11) . .
C17 C16 C15 121.8(10) . .
C16 C17 C18 120.3(10) . .
C17 C18 C13 119.3(10) . .
C20 C19 C24 119.1(10) . .
C20 C19 P1 123.3(8) . .
C24 C19 P1 117.4(8) . .
C21 C20 C19 121.8(11) . .
C20 C21 C22 118.3(12) . .
C23 C22 C21 119.0(12) . .
C24 C23 C22 122.9(11) . .
C23 C24 C19 118.8(11) . .
C26 C25 N3 122.4(11) . .
C25 C26 C27 119.1(10) . .
C28 C27 C26 117.3(11) . .
C29 C28 C27 121.9(11) . .
C28 C29 N3 120.4(9) . .
C28 C29 C30 123.9(10) . .
N3 C29 C30 115.6(9) . .
C31 C30 C29 114.8(8) . .
C30 C31 C32 109.7(8) . .
C30 C31 P2 110.4(7) . .
C32 C31 P2 108.5(6) . .
O6 C32 N4 122.3(9) . .
O6 C32 C31 115.4(9) . .
N4 C32 C31 122.1(9) . .
N4 C33 C34 113.7(9) . .
N4 C35 C36 112.6(8) . .
C38 C37 C42 121.6(9) . .
C38 C37 P2 121.7(8) . .
C42 C37 P2 116.6(7) . .
C37 C38 C39 117.8(10) . .
C40 C39 C38 120.7(10) . .
C41 C40 C39 121.2(10) . .
C40 C41 C42 120.0(10) . .
C41 C42 C37 118.7(9) . .
C44 C43 C48 118.4(10) . .
C44 C43 P2 120.1(8) . .
C48 C43 P2 121.2(8) . .
C45 C44 C43 119.7(11) . .
C46 C45 C44 121.3(11) . .
C45 C46 C47 119.7(12) . .
C48 C47 C46 118.8(12) . .
C47 C48 C43 121.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.442(6) .
Pr1 O5 2.446(6) 1_565
Pr1 O6 2.464(6) 1_565
Pr1 O25 2.552(7) .
Pr1 O8 2.584(8) .
Pr1 O7 2.599(7) .
Pr1 O12 2.599(7) .
Pr1 O14 2.608(8) .
Pr1 O13 2.638(7) .
Pr1 O10 2.757(7) .
Pr2 O4 2.427(6) .
Pr2 O2 2.447(6) .
Pr2 O3 2.478(7) .
Pr2 O23A 2.51(2) .
Pr2 O19 2.529(17) .
Pr2 O26 2.540(7) .
Pr2 O17 2.577(9) .
Pr2 O20 2.599(8) .
Pr2 O16 2.626(8) .
Pr2 O22 2.651(14) .
Pr2 O22A 2.68(2) .
Pr2 O19A 2.85(3) .
P1 O2 1.507(7) .
P1 C19 1.795(11) .
P1 C13 1.798(9) .
P1 C7 1.816(10) .
P2 O5 1.506(6) .
P2 C43 1.798(10) .
P2 C37 1.800(9) .
P2 C31 1.844(9) .
N1 O1 1.329(9) .
N1 C1 1.350(12) .
N1 C5 1.363(13) .
N2 C8 1.314(13) .
N2 C9 1.469(14) .
N2 C11 1.497(12) .
N3 O4 1.328(10) .
N3 C29 1.359(13) .
N3 C25 1.372(12) .
N4 C32 1.316(13) .
N4 C35 1.470(12) .
N4 C33 1.491(14) .
N5 O9 1.215(12) .
N5 O7 1.274(12) .
N5 O8 1.293(10) .
N6 O11 1.239(10) .
N6 O10 1.240(11) .
N6 O12 1.279(10) .
N7 O15 1.239(12) .
N7 O13 1.245(11) .
N7 O14 1.263(11) .
N8 O18 1.232(13) .
N8 O16 1.269(12) .
N8 O17 1.286(13) .
N9 O19A 1.08(3) .
N9 O21 1.207(15) .
N9 O20 1.234(14) .
N9 O19 1.50(3) .
N10 O24 1.236(19) .
N10 O23 1.25(2) .
N10 O22 1.27(2) .
N10A O22A 1.21(4) .
N10A O24A 1.22(3) .
N10A O23A 1.32(4) .
O3 C8 1.270(11) .
O5 Pr1 2.446(6) 1_545
O6 C32 1.263(12) .
O6 Pr1 2.464(6) 1_545
O25 C49 1.417(14) .
O26 C50 1.403(14) .
C1 C2 1.385(13) .
C2 C3 1.401(17) .
C3 C4 1.378(15) .
C4 C5 1.397(13) .
C5 C6 1.492(13) .
C6 C7 1.569(13) .
C7 C8 1.527(12) .
C9 C10 1.518(16) .
C11 C12 1.568(15) .
C13 C14 1.383(14) .
C13 C18 1.399(13) .
C14 C15 1.378(14) .
C15 C16 1.400(15) .
C16 C17 1.343(16) .
C17 C18 1.385(13) .
C19 C20 1.397(15) .
C19 C24 1.404(14) .
C20 C21 1.374(16) .
C21 C22 1.422(17) .
C22 C23 1.375(18) .
C23 C24 1.361(16) .
C25 C26 1.338(15) .
C26 C27 1.418(17) .
C27 C28 1.375(14) .
C28 C29 1.350(14) .
C29 C30 1.522(13) .
C30 C31 1.519(13) .
C31 C32 1.526(13) .
C33 C34 1.563(17) .
C35 C36 1.518(15) .
C37 C38 1.399(12) .
C37 C42 1.407(14) .
C38 C39 1.401(13) .
C39 C40 1.391(15) .
C40 C41 1.369(15) .
C41 C42 1.402(15) .
C43 C44 1.396(13) .
C43 C48 1.400(14) .
C44 C45 1.382(17) .
C45 C46 1.382(17) .
C46 C47 1.399(16) .
C47 C48 1.380(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O25 H25B O5 0.84(2) 2.31(9) 2.878(9) 126(9) 1_565
O25 H25B O13 0.84(2) 2.42(9) 2.958(11) 123(9) .
O26 H26B O20 0.84(2) 2.34(10) 2.830(12) 118(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Pr2 N10A O22A 72.1(17) . .
O2 Pr2 N10A O22A -82.4(19) . .
O3 Pr2 N10A O22A -97.4(18) . .
O23A Pr2 N10A O22A 164(3) . .
O19 Pr2 N10A O22A -14.3(17) . .
O26 Pr2 N10A O22A 88(2) . .
O17 Pr2 N10A O22A -170.1(16) . .
O20 Pr2 N10A O22A 4.5(19) . .
O16 Pr2 N10A O22A 141.3(17) . .
O22 Pr2 N10A O22A 126(5) . .
O19A Pr2 N10A O22A -24.5(18) . .
O4 Pr2 N10A O24A -154(11) . .
O2 Pr2 N10A O24A 51(12) . .
O3 Pr2 N10A O24A 36(11) . .
O23A Pr2 N10A O24A -62(11) . .
O19 Pr2 N10A O24A 119(11) . .
O26 Pr2 N10A O24A -138(10) . .
O17 Pr2 N10A O24A -36(11) . .
O20 Pr2 N10A O24A 138(11) . .
O16 Pr2 N10A O24A -85(11) . .
O22 Pr2 N10A O24A -101(13) . .
O22A Pr2 N10A O24A 134(12) . .
O19A Pr2 N10A O24A 109(11) . .
O4 Pr2 N10A O23A -92(2) . .
O2 Pr2 N10A O23A 113.6(19) . .
O3 Pr2 N10A O23A 99(2) . .
O19 Pr2 N10A O23A -178(2) . .
O26 Pr2 N10A O23A -76(3) . .
O17 Pr2 N10A O23A 26(2) . .
O20 Pr2 N10A O23A -159.5(18) . .
O16 Pr2 N10A O23A -23(2) . .
O22 Pr2 N10A O23A -38(4) . .
O22A Pr2 N10A O23A -164(3) . .
O19A Pr2 N10A O23A 171(2) . .
C1 N1 O1 Pr1 -48.8(14) . .
C5 N1 O1 Pr1 136.0(8) . .
O5 Pr1 O1 N1 25.9(11) 1_565 .
O6 Pr1 O1 N1 154.6(8) 1_565 .
O25 Pr1 O1 N1 -11.1(9) . .
O8 Pr1 O1 N1 -86.5(9) . .
O7 Pr1 O1 N1 -77.9(9) . .
O12 Pr1 O1 N1 178.4(10) . .
O14 Pr1 O1 N1 109.5(9) . .
O13 Pr1 O1 N1 61.3(9) . .
O10 Pr1 O1 N1 -145.4(9) . .
C19 P1 O2 Pr2 97.4(7) . .
C13 P1 O2 Pr2 -142.6(6) . .
C7 P1 O2 Pr2 -20.6(8) . .
O4 Pr2 O2 P1 -148.8(5) . .
O3 Pr2 O2 P1 3.4(6) . .
O23A Pr2 O2 P1 26.2(12) . .
O19 Pr2 O2 P1 -68.2(7) . .
O26 Pr2 O2 P1 173.0(7) . .
O17 Pr2 O2 P1 90.2(7) . .
O20 Pr2 O2 P1 -115.9(7) . .
O16 Pr2 O2 P1 118.6(6) . .
O22 Pr2 O2 P1 -2.6(11) . .
O22A Pr2 O2 P1 -41.3(9) . .
O19A Pr2 O2 P1 -71.5(9) . .
O4 Pr2 O3 C8 129.9(10) . .
O2 Pr2 O3 C8 -22.2(10) . .
O23A Pr2 O3 C8 173.4(12) . .
O19 Pr2 O3 C8 77.7(14) . .
O26 Pr2 O3 C8 -37.3(12) . .
O17 Pr2 O3 C8 -100.1(10) . .
O20 Pr2 O3 C8 39.5(11) . .
O16 Pr2 O3 C8 -132.1(10) . .
O22 Pr2 O3 C8 154.1(11) . .
O22A Pr2 O3 C8 121.4(11) . .
O19A Pr2 O3 C8 57.7(15) . .
C29 N3 O4 Pr2 -127.7(8) . .
C25 N3 O4 Pr2 55.0(13) . .
O2 Pr2 O4 N3 -29.0(11) . .
O3 Pr2 O4 N3 -164.0(8) . .
O23A Pr2 O4 N3 154.3(11) . .
O19 Pr2 O4 N3 -113.8(11) . .
O26 Pr2 O4 N3 7.5(9) . .
O17 Pr2 O4 N3 77.2(9) . .
O20 Pr2 O4 N3 -61.2(9) . .
O16 Pr2 O4 N3 80.3(9) . .
O22 Pr2 O4 N3 171.4(10) . .
O22A Pr2 O4 N3 -155.5(10) . .
O19A Pr2 O4 N3 -99.5(12) . .
C43 P2 O5 Pr1 -107.2(7) . 1_545
C37 P2 O5 Pr1 132.1(6) . 1_545
C31 P2 O5 Pr1 12.3(8) . 1_545
O9 N5 O7 Pr1 -174.1(9) . .
O8 N5 O7 Pr1 4.4(9) . .
O1 Pr1 O7 N5 -13.4(6) . .
O5 Pr1 O7 N5 -150.9(6) 1_565 .
O6 Pr1 O7 N5 138.6(6) 1_565 .
O25 Pr1 O7 N5 -78.6(6) . .
O8 Pr1 O7 N5 -2.6(5) . .
O12 Pr1 O7 N5 65.7(6) . .
O14 Pr1 O7 N5 149.8(6) . .
O13 Pr1 O7 N5 -116.2(6) . .
O10 Pr1 O7 N5 74.7(6) . .
O9 N5 O8 Pr1 174.1(9) . .
O7 N5 O8 Pr1 -4.5(9) . .
O1 Pr1 O8 N5 172.8(6) . .
O5 Pr1 O8 N5 38.1(6) 1_565 .
O6 Pr1 O8 N5 -44.2(6) 1_565 .
O25 Pr1 O8 N5 92.7(5) . .
O7 Pr1 O8 N5 2.6(5) . .
O12 Pr1 O8 N5 -117.5(5) . .
O14 Pr1 O8 N5 -152.0(5) . .
O13 Pr1 O8 N5 127.6(5) . .
O10 Pr1 O8 N5 -75.2(5) . .
O11 N6 O10 Pr1 -169.6(10) . .
O12 N6 O10 Pr1 8.8(9) . .
O1 Pr1 O10 N6 -54.8(6) . .
O5 Pr1 O10 N6 132.1(6) 1_565 .
O6 Pr1 O10 N6 90.7(6) 1_565 .
O25 Pr1 O10 N6 -135.1(6) . .
O8 Pr1 O10 N6 -118.7(6) . .
O7 Pr1 O10 N6 -173.8(7) . .
O12 Pr1 O10 N6 -5.3(5) . .
O14 Pr1 O10 N6 32.5(6) . .
O13 Pr1 O10 N6 22.1(9) . .
O11 N6 O12 Pr1 169.0(8) . .
O10 N6 O12 Pr1 -9.5(10) . .
O1 Pr1 O12 N6 132.7(7) . .
O5 Pr1 O12 N6 -79.8(7) 1_565 .
O6 Pr1 O12 N6 -61.4(6) 1_565 .
O25 Pr1 O12 N6 116.9(6) . .
O8 Pr1 O12 N6 61.5(6) . .
O7 Pr1 O12 N6 16.4(7) . .
O14 Pr1 O12 N6 -135.4(6) . .
O13 Pr1 O12 N6 -162.4(6) . .
O10 Pr1 O12 N6 5.2(6) . .
O15 N7 O13 Pr1 -178.2(9) . .
O14 N7 O13 Pr1 -1.4(9) . .
O1 Pr1 O13 N7 97.3(6) . .
O5 Pr1 O13 N7 -107.2(6) 1_565 .
O6 Pr1 O13 N7 -45.4(6) 1_565 .
O25 Pr1 O13 N7 177.3(6) . .
O8 Pr1 O13 N7 141.8(5) . .
O7 Pr1 O13 N7 -143.1(5) . .
O12 Pr1 O13 N7 35.1(6) . .
O14 Pr1 O13 N7 0.8(5) . .
O10 Pr1 O13 N7 14.2(8) . .
O15 N7 O14 Pr1 178.3(8) . .
O13 N7 O14 Pr1 1.4(9) . .
O1 Pr1 O14 N7 -74.8(6) . .
O5 Pr1 O14 N7 63.0(6) 1_565 .
O6 Pr1 O14 N7 131.4(6) 1_565 .
O25 Pr1 O14 N7 -4.5(6) . .
O8 Pr1 O14 N7 -108.2(7) . .
O7 Pr1 O14 N7 119.6(6) . .
O12 Pr1 O14 N7 -145.7(6) . .
O13 Pr1 O14 N7 -0.8(5) . .
O10 Pr1 O14 N7 -174.6(5) . .
O18 N8 O16 Pr2 -173.2(10) . .
O17 N8 O16 Pr2 6.5(11) . .
O4 Pr2 O16 N8 179.6(7) . .
O2 Pr2 O16 N8 -41.6(7) . .
O3 Pr2 O16 N8 40.3(7) . .
O23A Pr2 O16 N8 94.8(9) . .
O19 Pr2 O16 N8 151.7(10) . .
O26 Pr2 O16 N8 -96.1(6) . .
O17 Pr2 O16 N8 -3.9(6) . .
O20 Pr2 O16 N8 -129.5(6) . .
O22 Pr2 O16 N8 107.9(7) . .
O22A Pr2 O16 N8 121.0(7) . .
O19A Pr2 O16 N8 -179(3) . .
O18 N8 O17 Pr2 173.1(10) . .
O16 N8 O17 Pr2 -6.7(11) . .
O4 Pr2 O17 N8 7.7(8) . .
O2 Pr2 O17 N8 149.6(7) . .
O3 Pr2 O17 N8 -139.0(7) . .
O23A Pr2 O17 N8 -66.7(9) . .
O19 Pr2 O17 N8 -144(2) . .
O26 Pr2 O17 N8 77.2(7) . .
O20 Pr2 O17 N8 109.9(7) . .
O16 Pr2 O17 N8 3.9(6) . .
O22 Pr2 O17 N8 -67.7(8) . .
O22A Pr2 O17 N8 -82.9(9) . .
O19A Pr2 O17 N8 -178.1(15) . .
O21 N9 O19A Pr2 -177.7(11) . .
O20 N9 O19A Pr2 26(3) . .
O19 N9 O19A Pr2 -61(2) . .
O4 Pr2 O19A N9 46(3) . .
O2 Pr2 O19A N9 -96(3) . .
O3 Pr2 O19A N9 -170(3) . .
O23A Pr2 O19A N9 127(3) . .
O19 Pr2 O19A N9 94(4) . .
O26 Pr2 O19A N9 -33(3) . .
O17 Pr2 O19A N9 -128(2) . .
O20 Pr2 O19A N9 -15.8(18) . .
O16 Pr2 O19A N9 46(6) . .
O22 Pr2 O19A N9 118(3) . .
O22A Pr2 O19A N9 112(3) . .
O19A N9 O19 Pr2 98(2) . .
O21 N9 O19 Pr2 -178.5(12) . .
O20 N9 O19 Pr2 -13.4(16) . .
O4 Pr2 O19 N9 85.4(13) . .
O2 Pr2 O19 N9 -56.2(14) . .
O3 Pr2 O19 N9 -124.4(16) . .
O23A Pr2 O19 N9 164.6(15) . .
O26 Pr2 O19 N9 13.5(18) . .
O17 Pr2 O19 N9 -118.9(12) . .
O20 Pr2 O19 N9 7.6(9) . .
O16 Pr2 O19 N9 112.0(19) . .
O22 Pr2 O19 N9 158.1(16) . .
O22A Pr2 O19 N9 157(2) . .
O19A Pr2 O19 N9 -47(2) . .
O19A N9 O20 Pr2 -29(4) . .
O21 N9 O20 Pr2 178.0(13) . .
O19 N9 O20 Pr2 13.2(15) . .
O4 Pr2 O20 N9 -100.1(7) . .
O2 Pr2 O20 N9 100.4(7) . .
O3 Pr2 O20 N9 39.9(7) . .
O23A Pr2 O20 N9 -43.9(12) . .
O19 Pr2 O20 N9 -9.3(12) . .
O26 Pr2 O20 N9 176.3(8) . .
O17 Pr2 O20 N9 141.1(7) . .
O16 Pr2 O20 N9 -149.5(7) . .
O22 Pr2 O20 N9 -41.6(8) . .
O22A Pr2 O20 N9 -29.3(8) . .
O19A Pr2 O20 N9 14.0(16) . .
O24 N10 O22 Pr2 -165.6(14) . .
O23 N10 O22 Pr2 12.0(18) . .
O4 Pr2 O22 N10 -131.9(13) . .
O2 Pr2 O22 N10 69.7(15) . .
O3 Pr2 O22 N10 63.8(12) . .
O23A Pr2 O22 N10 -17(2) . .
O19 Pr2 O22 N10 141.6(14) . .
O26 Pr2 O22 N10 -103.0(12) . .
O17 Pr2 O22 N10 -14.3(13) . .
O20 Pr2 O22 N10 167.6(11) . .
O16 Pr2 O22 N10 -60.2(12) . .
O22A Pr2 O22 N10 143.3(17) . .
O19A Pr2 O22 N10 133.6(14) . .
O24 N10 O23 Pr2 166.7(16) . .
O22 N10 O23 Pr2 -10.9(17) . .
O4 Pr2 O23 N10 57.9(11) . .
O2 Pr2 O23 N10 -133.3(10) . .
O3 Pr2 O23 N10 -85.1(10) . .
O23A Pr2 O23 N10 13.9(16) . .
O19 Pr2 O23 N10 -26.7(13) . .
O26 Pr2 O23 N10 140.8(10) . .
O17 Pr2 O23 N10 177.4(12) . .
O20 Pr2 O23 N10 -12.2(17) . .
O16 Pr2 O23 N10 119.8(11) . .
O22 Pr2 O23 N10 6.5(10) . .
O22A Pr2 O23 N10 -9.3(11) . .
O19A Pr2 O23 N10 -44.2(15) . .
O24A N10A O22A Pr2 -169(3) . .
O23A N10A O22A Pr2 15(3) . .
O4 Pr2 O22A N10A -101.3(18) . .
O2 Pr2 O22A N10A 117.6(17) . .
O3 Pr2 O22A N10A 73.1(17) . .
O23A Pr2 O22A N10A -9.1(18) . .
O19 Pr2 O22A N10A 160(2) . .
O26 Pr2 O22A N10A -131.5(17) . .
O17 Pr2 O22A N10A 13(2) . .
O20 Pr2 O22A N10A -175.8(18) . .
O16 Pr2 O22A N10A -42.8(19) . .
O22 Pr2 O22A N10A -17.1(18) . .
O19A Pr2 O22A N10A 152(2) . .
O22A N10A O23A Pr2 -16(3) . .
O24A N10A O23A Pr2 167(2) . .
O4 Pr2 O23A N10A 82.7(19) . .
O2 Pr2 O23A N10A -94(2) . .
O3 Pr2 O23A N10A -71.5(19) . .
O19 Pr2 O23A N10A 2(2) . .
O26 Pr2 O23A N10A 139.9(16) . .
O17 Pr2 O23A N10A -155(2) . .
O20 Pr2 O23A N10A 28(2) . .
O16 Pr2 O23A N10A 156(2) . .
O22 Pr2 O23A N10A 22(2) . .
O22A Pr2 O23A N10A 8.5(17) . .
O19A Pr2 O23A N10A -9(2) . .
O1 Pr1 O25 C49 -65.1(8) . .
O5 Pr1 O25 C49 140.4(9) 1_565 .
O6 Pr1 O25 C49 127.6(8) 1_565 .
O8 Pr1 O25 C49 10.2(8) . .
O7 Pr1 O25 C49 61.2(9) . .
O12 Pr1 O25 C49 -49.8(10) . .
O14 Pr1 O25 C49 -140.7(8) . .
O13 Pr1 O25 C49 -143.7(9) . .
O10 Pr1 O25 C49 25.7(10) . .
O4 Pr2 O26 C50 62.4(11) . .
O2 Pr2 O26 C50 -140.8(11) . .
O3 Pr2 O26 C50 -125.7(10) . .
O23A Pr2 O26 C50 5.0(15) . .
O19 Pr2 O26 C50 135.9(14) . .
O17 Pr2 O26 C50 -61.7(11) . .
O20 Pr2 O26 C50 141.0(11) . .
O16 Pr2 O26 C50 -11.4(10) . .
O22 Pr2 O26 C50 34.6(14) . .
O22A Pr2 O26 C50 91.5(13) . .
O19A Pr2 O26 C50 153.4(14) . .
O1 N1 C1 C2 -178.6(9) . .
C5 N1 C1 C2 -3.7(16) . .
N1 C1 C2 C3 3.3(17) . .
C1 C2 C3 C4 -2.9(18) . .
C2 C3 C4 C5 2.9(18) . .
O1 N1 C5 C4 178.5(9) . .
C1 N1 C5 C4 3.5(15) . .
O1 N1 C5 C6 -3.2(13) . .
C1 N1 C5 C6 -178.3(9) . .
C3 C4 C5 N1 -3.1(16) . .
C3 C4 C5 C6 178.8(10) . .
N1 C5 C6 C7 69.2(11) . .
C4 C5 C6 C7 -112.7(11) . .
C5 C6 C7 C8 45.9(11) . .
C5 C6 C7 P1 165.2(6) . .
O2 P1 C7 C8 47.5(8) . .
C19 P1 C7 C8 -74.3(7) . .
C13 P1 C7 C8 170.5(7) . .
O2 P1 C7 C6 -71.6(7) . .
C19 P1 C7 C6 166.6(6) . .
C13 P1 C7 C6 51.4(7) . .
Pr2 O3 C8 N2 -121.7(10) . .
Pr2 O3 C8 C7 58.6(13) . .
C9 N2 C8 O3 176.2(9) . .
C11 N2 C8 O3 -1.1(13) . .
C9 N2 C8 C7 -4.1(15) . .
C11 N2 C8 C7 178.6(8) . .
C6 C7 C8 O3 56.4(10) . .
P1 C7 C8 O3 -63.8(9) . .
C6 C7 C8 N2 -123.3(10) . .
P1 C7 C8 N2 116.5(9) . .
C8 N2 C9 C10 111.6(12) . .
C11 N2 C9 C10 -71.0(12) . .
C8 N2 C11 C12 -78.1(12) . .
C9 N2 C11 C12 104.3(11) . .
O2 P1 C13 C14 -27.9(9) . .
C19 P1 C13 C14 94.6(9) . .
C7 P1 C13 C14 -151.9(8) . .
O2 P1 C13 C18 158.7(8) . .
C19 P1 C13 C18 -78.9(9) . .
C7 P1 C13 C18 34.7(10) . .
C18 C13 C14 C15 2.6(16) . .
P1 C13 C14 C15 -171.0(8) . .
C13 C14 C15 C16 -3.5(16) . .
C14 C15 C16 C17 3.4(18) . .
C15 C16 C17 C18 -2.3(19) . .
C16 C17 C18 C13 1.3(17) . .
C14 C13 C18 C17 -1.4(15) . .
P1 C13 C18 C17 171.9(8) . .
O2 P1 C19 C20 -171.4(9) . .
C13 P1 C19 C20 66.7(10) . .
C7 P1 C19 C20 -49.3(10) . .
O2 P1 C19 C24 12.7(9) . .
C13 P1 C19 C24 -109.1(8) . .
C7 P1 C19 C24 134.9(8) . .
C24 C19 C20 C21 -1.5(18) . .
P1 C19 C20 C21 -177.3(10) . .
C19 C20 C21 C22 1(2) . .
C20 C21 C22 C23 0(2) . .
C21 C22 C23 C24 0(2) . .
C22 C23 C24 C19 -1.1(18) . .
C20 C19 C24 C23 1.7(16) . .
P1 C19 C24 C23 177.7(8) . .
O4 N3 C25 C26 177.5(10) . .
C29 N3 C25 C26 0.1(16) . .
N3 C25 C26 C27 3.6(18) . .
C25 C26 C27 C28 -5.9(18) . .
C26 C27 C28 C29 4.7(17) . .
C27 C28 C29 N3 -1.0(16) . .
C27 C28 C29 C30 -178.5(10) . .
O4 N3 C29 C28 -178.9(9) . .
C25 N3 C29 C28 -1.5(15) . .
O4 N3 C29 C30 -1.2(13) . .
C25 N3 C29 C30 176.2(9) . .
C28 C29 C30 C31 112.6(12) . .
N3 C29 C30 C31 -65.0(11) . .
C29 C30 C31 C32 -41.5(11) . .
C29 C30 C31 P2 -161.0(7) . .
O5 P2 C31 C30 76.5(7) . .
C43 P2 C31 C30 -160.2(7) . .
C37 P2 C31 C30 -45.2(8) . .
O5 P2 C31 C32 -43.7(8) . .
C43 P2 C31 C32 79.5(8) . .
C37 P2 C31 C32 -165.5(7) . .
Pr1 O6 C32 N4 124.9(9) 1_545 .
Pr1 O6 C32 C31 -59.7(13) 1_545 .
C35 N4 C32 O6 1.8(13) . .
C33 N4 C32 O6 178.9(9) . .
C35 N4 C32 C31 -173.3(8) . .
C33 N4 C32 C31 3.7(14) . .
C30 C31 C32 O6 -56.3(10) . .
P2 C31 C32 O6 64.4(9) . .
C30 C31 C32 N4 119.2(10) . .
P2 C31 C32 N4 -120.1(8) . .
C32 N4 C33 C34 99.6(12) . .
C35 N4 C33 C34 -83.3(11) . .
C32 N4 C35 C36 81.3(11) . .
C33 N4 C35 C36 -96.1(12) . .
O5 P2 C37 C38 -159.3(8) . .
C43 P2 C37 C38 76.9(9) . .
C31 P2 C37 C38 -37.4(10) . .
O5 P2 C37 C42 25.1(9) . .
C43 P2 C37 C42 -98.7(9) . .
C31 P2 C37 C42 147.0(8) . .
C42 C37 C38 C39 1.9(15) . .
P2 C37 C38 C39 -173.6(8) . .
C37 C38 C39 C40 0.6(16) . .
C38 C39 C40 C41 -2.2(18) . .
C39 C40 C41 C42 1.4(19) . .
C40 C41 C42 C37 1.0(18) . .
C38 C37 C42 C41 -2.7(16) . .
P2 C37 C42 C41 173.0(9) . .
O5 P2 C43 C44 2.1(10) . .
C37 P2 C43 C44 124.8(8) . .
C31 P2 C43 C44 -120.2(8) . .
O5 P2 C43 C48 -171.6(8) . .
C37 P2 C43 C48 -48.9(10) . .
C31 P2 C43 C48 66.2(9) . .
C48 C43 C44 C45 -4.7(17) . .
P2 C43 C44 C45 -178.6(9) . .
C43 C44 C45 C46 2.8(19) . .
C44 C45 C46 C47 2(2) . .
C45 C46 C47 C48 -4(2) . .
C46 C47 C48 C43 2(2) . .
C44 C43 C48 C47 2.3(17) . .
P2 C43 C48 C47 176.0(10) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.343 0.530 0.207 24 13 ' '
2 0.342 0.067 0.181 27 13 ' '
3 0.408 0.589 0.391 17 6 ' '
4 0.592 0.412 0.611 16 6 ' '
5 0.658 0.470 0.795 24 13 ' '
6 0.658 0.932 0.819 27 13 ' '
