#------------------------------------------------------------------------------
#$Date: 2024-03-05 22:42:26 +0200 (Tue, 05 Mar 2024) $
#$Revision: 290327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023018
loop_
_publ_author_name
'Yotnoi, Bunlawee'
'Rujiwatra, Apinpus'
_publ_section_title
;
 Crystal structure and characterization of a new lanthanide coordination
 polymer,
 [Pr₂(pydc)(phth)₂(H₂O)₃]·H₂O.
;
_journal_coeditor_code           JW2002
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              228
_journal_page_last               231
_journal_paper_doi               10.1107/S2056989024000872
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Pr2 (C7 H3 N O4)2 (C8 H4 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C23 H17 N O15 Pr2, H2 O'
_chemical_formula_sum            'C23 H19 N O16 Pr2'
_chemical_formula_weight         847.21
_chemical_name_systematic
'Poly[[triaquabis(μ₄-phthalato)(μ₃-pyridine-2,5-dicarboxylato)dipraseodymium] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.4898(4)
_cell_length_b                   5.94360(10)
_cell_length_c                   32.0473(5)
_cell_measurement_reflns_used    20454
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2950
_cell_measurement_theta_min      1.9860
_cell_volume                     5224.32(14)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            26747
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         1.890
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5004
_reflns_number_total             5561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jw2002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023018.cif.'
_cod_original_cell_volume        5224.31(14)
_cod_database_code               2023018
_cod_database_fobs_code          2023018
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr1 0.57085(2) 0.43694(3) 0.52003(2) 0.01775(8) Uani d 1 . .
Pr Pr2 0.75715(2) 0.65833(3) 0.31515(2) 0.01807(8) Uani d 1 . .
O O7 0.45283(10) 1.3428(4) 0.41664(9) 0.0278(6) Uani d 1 . .
O O2 0.63896(9) -0.2639(4) 0.52143(8) 0.0258(6) Uani d 1 . .
O O12 0.80011(9) 1.3574(4) 0.27660(8) 0.0233(6) Uani d 1 . .
O O5 0.48823(9) 0.7809(4) 0.44133(8) 0.0245(6) Uani d 1 . .
O O8 0.50558(9) 1.2895(4) 0.47057(8) 0.0225(6) Uani d 1 . .
O O15W 0.79900(10) 0.9333(4) 0.35981(10) 0.0348(7) Uani d 1 . .
H H15A 0.828906 0.931811 0.368452 0.052 Uiso d 1 . .
H H15B 0.788865 1.062225 0.366759 0.052 Uiso d 1 . .
O O9 0.79607(10) 0.8562(4) 0.25842(8) 0.0247(6) Uani d 1 . .
O O4 0.74925(10) 0.3284(4) 0.36394(9) 0.0288(7) Uani d 1 . .
O O10 0.82266(10) 1.0318(4) 0.20438(9) 0.0285(6) Uani d 1 . .
O O6 0.56535(10) 0.6744(4) 0.45754(9) 0.0270(6) Uani d 1 . .
O O3 0.71029(11) 0.6308(4) 0.38190(9) 0.0332(7) Uani d 1 . .
O O14W 0.70712(9) 1.0001(4) 0.30575(9) 0.0272(6) Uani d 1 . .
H H14A 0.711517 1.058376 0.282044 0.041 Uiso d 1 . .
H H14B 0.717297 1.099306 0.323394 0.041 Uiso d 1 . .
O O11 0.84297(10) 1.5114(5) 0.32951(9) 0.0328(7) Uani d 1 . .
O O1 0.59351(10) 0.0418(4) 0.52815(9) 0.0314(7) Uani d 1 . .
N N1 0.63969(11) 0.2702(5) 0.47251(10) 0.0237(7) Uani d 1 . .
O O16W 0.89141(13) 0.9700(6) 0.38119(11) 0.0511(9) Uani d 1 . .
H H16A 0.898260 0.843887 0.370560 0.077 Uiso d 1 . .
H H16B 0.898930 0.954362 0.407190 0.077 Uiso d 1 . .
O O13W 0.63638(14) 0.3845(6) 0.58034(11) 0.0575(10) Uani d 1 . .
H H13A 0.623288 0.331315 0.601685 0.086 Uiso d 1 . .
H H13B 0.647446 0.512964 0.588387 0.086 Uiso d 1 . .
C C15 0.49303(14) 1.2686(5) 0.43171(12) 0.0201(8) Uani d 1 . .
C C22 0.88149(13) 1.2236(6) 0.29160(12) 0.0224(8) Uani d 1 . .
C C17 0.87562(14) 1.0344(6) 0.26623(12) 0.0226(8) Uani d 1 . .
C C23 0.83927(13) 1.3731(6) 0.29984(12) 0.0214(8) Uani d 1 . .
C C6 0.66161(14) 0.3836(6) 0.44322(12) 0.0236(8) Uani d 1 . .
H H6 0.650321 0.527214 0.436258 0.028 Uiso calc 1 . .
C C16 0.82826(14) 0.9752(6) 0.24196(12) 0.0209(8) Uani d 1 . .
C C2 0.65666(13) 0.0621(5) 0.48235(12) 0.0200(8) Uani d 1 . .
C C8 0.53344(13) 0.7948(5) 0.43889(12) 0.0192(8) Uani d 1 . .
C C5 0.70056(13) 0.2984(6) 0.42248(12) 0.0229(8) Uani d 1 . .
C C1 0.62796(14) -0.0633(5) 0.51323(12) 0.0196(8) Uani d 1 . .
C C14 0.52822(13) 1.1759(5) 0.40244(12) 0.0194(8) Uani d 1 . .
C C7 0.72085(14) 0.4317(6) 0.38760(12) 0.0236(9) Uani d 1 . .
C C18 0.91496(15) 0.8966(7) 0.26096(15) 0.0364(11) Uani d 1 . .
H H18 0.911010 0.769656 0.244119 0.044 Uiso calc 1 . .
C C21 0.92728(15) 1.2708(7) 0.31040(14) 0.0347(10) Uani d 1 . .
H H21 0.931630 1.397619 0.327226 0.042 Uiso calc 1 . .
C C4 0.71830(15) 0.0895(6) 0.43396(13) 0.0299(10) Uani d 1 . .
H H4 0.744967 0.029575 0.421450 0.036 Uiso calc 1 . .
C C11 0.59980(15) 1.0454(7) 0.35039(14) 0.0355(11) Uani d 1 . .
H H11 0.623695 1.001566 0.332856 0.043 Uiso calc 1 . .
C C3 0.69586(14) -0.0308(6) 0.46450(12) 0.0266(9) Uani d 1 . .
H H3 0.707294 -0.172427 0.472697 0.032 Uiso calc 1 . .
C C10 0.58662(14) 0.9040(6) 0.38164(13) 0.0271(9) Uani d 1 . .
H H10 0.602064 0.765556 0.385436 0.033 Uiso calc 1 . .
C C9 0.55037(13) 0.9663(6) 0.40764(12) 0.0213(8) Uani d 1 . .
C C13 0.54177(15) 1.3151(6) 0.37105(13) 0.0300(10) Uani d 1 . .
H H13 0.526545 1.453984 0.367252 0.036 Uiso calc 1 . .
C C12 0.57745(16) 1.2535(7) 0.34501(14) 0.0377(11) Uani d 1 . .
H H12 0.586413 1.350458 0.324088 0.045 Uiso calc 1 . .
C C19 0.96019(16) 0.9438(8) 0.28028(16) 0.0454(13) Uani d 1 . .
H H19 0.986346 0.847910 0.276856 0.054 Uiso calc 1 . .
C C20 0.96632(17) 1.1326(8) 0.30449(17) 0.0485(13) Uani d 1 . .
H H20 0.996917 1.167448 0.316952 0.058 Uiso calc 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Pr1 Pr1 5_676 5_666 82.31(6) ?
O7 Pr1 O2 5_676 1_565 81.68(8) ?
O7 Pr1 O8 5_676 5_676 49.76(8) ?
O7 Pr1 N1 5_676 . 150.37(10) ?
O7 Pr1 O13W 5_676 . 70.46(10) ?
O7 Pr1 C15 5_676 5_676 24.63(10) ?
O2 Pr1 Pr1 1_565 5_666 123.65(6) ?
O2 Pr1 O8 1_565 5_676 98.79(7) ?
O2 Pr1 N1 1_565 . 74.17(8) ?
O2 Pr1 C15 1_565 5_676 92.20(8) ?
O5 Pr1 Pr1 5_666 5_666 67.00(6) ?
O5 Pr1 O7 5_666 5_676 69.95(8) ?
O5 Pr1 O2 5_666 1_565 148.44(9) ?
O5 Pr1 O8 5_666 5_676 73.52(7) ?
O5 Pr1 N1 5_666 . 126.85(8) ?
O5 Pr1 O13W 5_666 . 90.61(11) ?
O5 Pr1 C15 5_666 5_676 67.57(8) ?
O8 Pr1 Pr1 1_545 5_666 39.54(6) ?
O8 Pr1 Pr1 5_676 5_666 35.83(6) ?
O8 Pr1 O7 1_545 5_676 118.78(9) ?
O8 Pr1 O2 1_545 1_565 138.56(8) ?
O8 Pr1 O5 1_545 5_666 70.29(9) ?
O8 Pr1 O8 1_545 5_676 75.37(8) ?
O8 Pr1 N1 5_676 . 150.31(9) ?
O8 Pr1 N1 1_545 . 90.82(9) ?
O8 Pr1 O13W 1_545 . 151.68(10) ?
O8 Pr1 C15 1_545 5_676 96.50(10) ?
O8 Pr1 C15 5_676 5_676 25.31(9) ?
O6 Pr1 Pr1 . 5_666 68.41(6) ?
O6 Pr1 O7 . 5_676 110.62(9) ?
O6 Pr1 O2 . 1_565 67.76(9) ?
O6 Pr1 O5 . 5_666 134.86(9) ?
O6 Pr1 O8 . 1_545 71.19(9) ?
O6 Pr1 O8 . 5_676 74.76(8) ?
O6 Pr1 N1 . . 75.93(9) ?
O6 Pr1 O13W . . 133.39(12) ?
O6 Pr1 C15 . 5_676 94.57(9) ?
O1 Pr1 Pr1 . 5_666 116.18(7) ?
O1 Pr1 O7 . 5_676 119.27(9) ?
O1 Pr1 O2 . 1_565 118.80(9) ?
O1 Pr1 O5 . 5_666 67.30(8) ?
O1 Pr1 O8 . 5_676 140.00(8) ?
O1 Pr1 O8 . 1_545 84.05(9) ?
O1 Pr1 O6 . . 130.10(9) ?
O1 Pr1 N1 . . 61.47(8) ?
O1 Pr1 O13W . . 69.03(11) ?
O1 Pr1 C15 . 5_676 131.64(9) ?
N1 Pr1 Pr1 . 5_666 125.47(7) ?
N1 Pr1 C15 . 5_676 165.50(9) ?
O13W Pr1 Pr1 . 5_666 149.66(8) ?
O13W Pr1 O2 . 1_565 66.39(11) ?
O13W Pr1 O8 . 5_676 120.15(9) ?
O13W Pr1 N1 . . 84.09(11) ?
O13W Pr1 C15 . 5_676 95.07(11) ?
C15 Pr1 Pr1 5_676 5_666 58.24(8) ?
O12 Pr2 O9 1_545 7_665 78.00(8) ?
O12 Pr2 O4 1_545 . 79.32(8) ?
O12 Pr2 O3 1_545 . 129.85(8) ?
O12 Pr2 O11 1_545 1_545 51.70(9) ?
O12 Pr2 C23 1_545 1_545 26.01(9) ?
O12 Pr2 C16 1_545 7_665 83.43(9) ?
O15W Pr2 O12 . 1_545 123.55(9) ?
O15W Pr2 O9 . 7_665 138.66(9) ?
O15W Pr2 O9 . . 84.33(10) ?
O15W Pr2 O4 . . 102.48(10) ?
O15W Pr2 O10 . 7_665 145.79(9) ?
O15W Pr2 O3 . . 78.21(10) ?
O15W Pr2 O14W . . 75.74(9) ?
O15W Pr2 O11 . 1_545 73.99(9) ?
O15W Pr2 C23 . 1_545 98.70(10) ?
O15W Pr2 C16 . 7_665 150.18(9) ?
O9 Pr2 O12 . 1_545 74.68(8) ?
O9 Pr2 O9 . 7_665 66.86(9) ?
O9 Pr2 O4 . . 152.26(8) ?
O9 Pr2 O10 . 7_665 116.47(9) ?
O9 Pr2 O3 . . 155.19(8) ?
O9 Pr2 O11 . 1_545 81.57(9) ?
O9 Pr2 C23 7_665 1_545 102.54(10) ?
O9 Pr2 C23 . 1_545 76.84(9) ?
O9 Pr2 C16 . 7_665 92.12(10) ?
O9 Pr2 C16 7_665 7_665 25.27(8) ?
O4 Pr2 O9 . 7_665 116.93(9) ?
O4 Pr2 O3 . . 50.80(8) ?
O4 Pr2 O11 . 1_545 74.77(9) ?
O4 Pr2 C23 . 1_545 75.56(9) ?
O4 Pr2 C16 . 7_665 94.37(10) ?
O10 Pr2 O12 7_665 1_545 89.35(8) ?
O10 Pr2 O9 7_665 7_665 49.64(8) ?
O10 Pr2 O4 7_665 . 72.22(9) ?
O10 Pr2 O3 7_665 . 72.59(9) ?
O10 Pr2 O11 7_665 1_545 132.78(8) ?
O10 Pr2 C23 7_665 1_545 111.90(10) ?
O10 Pr2 C16 7_665 7_665 24.37(8) ?
O3 Pr2 O9 . 7_665 116.93(9) ?
O3 Pr2 C23 . 1_545 122.92(10) ?
O3 Pr2 C16 . 7_665 94.34(10) ?
O14W Pr2 O12 . 1_545 143.58(9) ?
O14W Pr2 O9 . 7_665 69.69(8) ?
O14W Pr2 O9 . . 77.46(8) ?
O14W Pr2 O4 . . 130.24(8) ?
O14W Pr2 O10 . 7_665 82.48(9) ?
O14W Pr2 O3 . . 81.23(9) ?
O14W Pr2 O11 . 1_545 144.54(9) ?
O14W Pr2 C23 . 1_545 154.13(9) ?
O14W Pr2 C16 . 7_665 74.59(9) ?
O11 Pr2 O9 1_545 7_665 126.43(8) ?
O11 Pr2 O3 1_545 . 109.85(9) ?
O11 Pr2 C23 1_545 1_545 25.69(10) ?
O11 Pr2 C16 1_545 7_665 134.86(9) ?
C23 Pr2 C16 1_545 7_665 109.32(10) ?
C15 O7 Pr1 . 5_676 98.1(2) ?
C1 O2 Pr1 . 1_545 119.2(2) ?
C23 O12 Pr2 . 1_565 93.8(2) ?
C8 O5 Pr1 . 5_666 138.9(2) ?
Pr1 O8 Pr1 1_565 5_676 104.62(8) ?
C15 O8 Pr1 . 1_565 142.8(2) ?
C15 O8 Pr1 . 5_676 90.4(2) ?
Pr2 O15W H15A . . 126.8 ?
Pr2 O15W H15B . . 127.9 ?
H15A O15W H15B . . 104.5 ?
Pr2 O9 Pr2 . 7_665 113.13(9) ?
C16 O9 Pr2 . . 156.4(3) ?
C16 O9 Pr2 . 7_665 90.4(2) ?
C7 O4 Pr2 . . 94.3(2) ?
C16 O10 Pr2 . 7_665 99.7(2) ?
C8 O6 Pr1 . . 136.3(2) ?
C7 O3 Pr2 . . 93.4(2) ?
Pr2 O14W H14A . . 109.5 ?
Pr2 O14W H14B . . 109.6 ?
H14A O14W H14B . . 104.5 ?
C23 O11 Pr2 . 1_565 93.5(2) ?
C1 O1 Pr1 . . 129.2(2) ?
C6 N1 Pr1 . . 125.4(2) ?
C6 N1 C2 . . 117.5(3) ?
C2 N1 Pr1 . . 116.7(2) ?
H16A O16W H16B . . 104.5 ?
Pr1 O13W H13A . . 109.6 ?
Pr1 O13W H13B . . 109.6 ?
H13A O13W H13B . . 104.4 ?
O7 C15 Pr1 . 5_676 57.32(19) ?
O7 C15 O8 . . 121.0(3) ?
O7 C15 C14 . . 118.5(3) ?
O8 C15 Pr1 . 5_676 64.34(18) ?
O8 C15 C14 . . 120.2(3) ?
C14 C15 Pr1 . 5_676 165.5(2) ?
C17 C22 C23 . . 121.4(3) ?
C21 C22 C17 . . 118.9(3) ?
C21 C22 C23 . . 119.6(3) ?
C22 C17 C16 . . 123.4(3) ?
C18 C17 C22 . . 119.5(4) ?
C18 C17 C16 . . 117.1(3) ?
O12 C23 Pr2 . 1_565 60.15(18) ?
O12 C23 C22 . . 119.2(3) ?
O11 C23 Pr2 . 1_565 60.80(19) ?
O11 C23 O12 . . 121.0(3) ?
O11 C23 C22 . . 119.8(4) ?
C22 C23 Pr2 . 1_565 179.4(3) ?
N1 C6 H6 . . 118.3 ?
N1 C6 C5 . . 123.4(3) ?
C5 C6 H6 . . 118.3 ?
O9 C16 Pr2 . 7_665 64.3(2) ?
O9 C16 C17 . . 120.9(3) ?
O10 C16 Pr2 . 7_665 56.0(2) ?
O10 C16 O9 . . 120.3(4) ?
O10 C16 C17 . . 118.6(3) ?
C17 C16 Pr2 . 7_665 172.4(2) ?
N1 C2 C1 . . 114.8(3) ?
N1 C2 C3 . . 122.7(3) ?
C3 C2 C1 . . 122.5(3) ?
O5 C8 C9 . . 115.7(3) ?
O6 C8 O5 . . 126.7(3) ?
O6 C8 C9 . . 117.5(3) ?
C6 C5 C7 . . 119.8(3) ?
C4 C5 C6 . . 118.1(3) ?
C4 C5 C7 . . 122.1(3) ?
O2 C1 O1 . . 124.8(3) ?
O2 C1 C2 . . 118.6(3) ?
O1 C1 C2 . . 116.5(3) ?
C9 C14 C15 . . 123.4(3) ?
C13 C14 C15 . . 117.1(3) ?
C13 C14 C9 . . 119.3(3) ?
O4 C7 C5 . . 117.2(3) ?
O3 C7 O4 . . 121.4(3) ?
O3 C7 C5 . . 121.4(3) ?
C17 C18 H18 . . 119.5 ?
C17 C18 C19 . . 121.1(4) ?
C19 C18 H18 . . 119.5 ?
C22 C21 H21 . . 119.6 ?
C20 C21 C22 . . 120.9(4) ?
C20 C21 H21 . . 119.6 ?
C5 C4 H4 . . 120.4 ?
C5 C4 C3 . . 119.2(3) ?
C3 C4 H4 . . 120.4 ?
C10 C11 H11 . . 120.0 ?
C10 C11 C12 . . 120.0(4) ?
C12 C11 H11 . . 120.0 ?
C2 C3 C4 . . 119.0(3) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C11 C10 H10 . . 119.7 ?
C11 C10 C9 . . 120.5(4) ?
C9 C10 H10 . . 119.7 ?
C14 C9 C8 . . 121.8(3) ?
C10 C9 C8 . . 118.6(3) ?
C10 C9 C14 . . 119.5(3) ?
C14 C13 H13 . . 119.2 ?
C14 C13 C12 . . 121.5(4) ?
C12 C13 H13 . . 119.2 ?
C11 C12 H12 . . 120.4 ?
C13 C12 C11 . . 119.3(3) ?
C13 C12 H12 . . 120.4 ?
C18 C19 H19 . . 120.2 ?
C20 C19 C18 . . 119.6(4) ?
C20 C19 H19 . . 120.2 ?
C21 C20 H20 . . 120.0 ?
C19 C20 C21 . . 120.0(4) ?
C19 C20 H20 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pr1 Pr1 5_666 4.0877(4) ?
Pr1 O7 5_676 2.536(3) yes
Pr1 O2 1_565 2.580(2) yes
Pr1 O5 5_666 2.473(2) yes
Pr1 O8 5_676 2.689(2) yes
Pr1 O8 1_545 2.473(3) yes
Pr1 O6 . 2.446(3) yes
Pr1 O1 . 2.439(2) yes
Pr1 N1 . 2.696(3) yes
Pr1 O13W . 2.571(4) yes
Pr1 C15 5_676 2.984(4) ?
Pr2 O12 1_545 2.514(2) yes
Pr2 O15W . 2.413(3) yes
Pr2 O9 7_665 2.691(3) yes
Pr2 O9 . 2.469(2) yes
Pr2 O4 . 2.526(2) yes
Pr2 O10 7_665 2.510(3) yes
Pr2 O3 . 2.575(3) yes
Pr2 O14W . 2.460(2) yes
Pr2 O11 1_545 2.529(3) yes
Pr2 C23 1_545 2.891(4) ?
Pr2 C16 7_665 2.986(4) ?
O7 C15 . 1.256(5) ?
O2 C1 . 1.254(4) ?
O12 C23 . 1.271(4) ?
O5 C8 . 1.253(4) ?
O8 C15 . 1.276(4) ?
O15W H15A . 0.8498 ?
O15W H15B . 0.8499 ?
O9 C16 . 1.274(4) ?
O4 C7 . 1.281(4) ?
O10 C16 . 1.250(4) ?
O6 C8 . 1.252(4) ?
O3 C7 . 1.229(4) ?
O14W H14A . 0.8511 ?
O14W H14B . 0.8512 ?
O11 C23 . 1.256(4) ?
O1 C1 . 1.255(4) ?
N1 C6 . 1.332(4) ?
N1 C2 . 1.352(4) ?
O16W H16A . 0.8495 ?
O16W H16B . 0.8500 ?
O13W H13A . 0.8548 ?
O13W H13B . 0.8552 ?
C15 C14 . 1.497(5) ?
C22 C17 . 1.391(5) ?
C22 C23 . 1.499(5) ?
C22 C21 . 1.387(5) ?
C17 C16 . 1.513(5) ?
C17 C18 . 1.376(5) ?
C6 H6 . 0.9300 ?
C6 C5 . 1.393(5) ?
C2 C1 . 1.504(5) ?
C2 C3 . 1.370(5) ?
C8 C9 . 1.523(5) ?
C5 C7 . 1.507(5) ?
C5 C4 . 1.375(5) ?
C14 C9 . 1.392(5) ?
C14 C13 . 1.373(5) ?
C18 H18 . 0.9300 ?
C18 C19 . 1.380(6) ?
C21 H21 . 0.9300 ?
C21 C20 . 1.374(6) ?
C4 H4 . 0.9300 ?
C4 C3 . 1.390(5) ?
C11 H11 . 0.9300 ?
C11 C10 . 1.375(5) ?
C11 C12 . 1.386(5) ?
C3 H3 . 0.9300 ?
C10 H10 . 0.9300 ?
C10 C9 . 1.391(5) ?
C13 H13 . 0.9300 ?
C13 C12 . 1.379(5) ?
C12 H12 . 0.9300 ?
C19 H19 . 0.9300 ?
C19 C20 . 1.368(6) ?
C20 H20 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O13W H13A O11 2_646 0.85 2.57 3.003(5) 112.7 yes
O13W H13A O16W 2_646 0.85 2.26 2.881(5) 129.6 yes
O13W H13B O2 1_565 0.86 2.52 2.820(4) 101.7 yes
O14W H14A O12 7_675 0.85 1.95 2.766(4) 160.2 yes
O14W H14B O4 1_565 0.85 2.04 2.887(4) 173.7 yes
O14W H14B O10 7_675 0.85 2.58 2.912(4) 104.2 yes
O15W H15A O16W . 0.85 1.75 2.595(4) 170.3 yes
O15W H15B O4 1_565 0.85 1.92 2.725(3) 157.7 yes
O16W H16B O7 6_675 0.85 2.31 2.709(4) 108.9 yes
O16W H16B O1 2_666 0.85 2.13 2.938(5) 158.0 yes
C11 H11 O14W . 0.93 2.51 3.375(5) 155.6 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pr1 O7 C15 O8 5_676 . . . 10.0(3) ?
Pr1 O7 C15 C14 5_676 . . . -163.8(2) ?
Pr1 O2 C1 O1 1_545 . . . 46.5(5) ?
Pr1 O2 C1 C2 1_545 . . . -131.6(3) ?
Pr1 O5 C8 O6 5_666 . . . 3.6(6) ?
Pr1 O5 C8 C9 5_666 . . . 179.2(2) ?
Pr1 O8 C15 Pr1 1_565 . . 5_676 -115.2(3) ?
Pr1 O8 C15 O7 1_565 . . . -124.5(4) ?
Pr1 O8 C15 O7 5_676 . . . -9.3(3) ?
Pr1 O8 C15 C14 5_676 . . . 164.4(3) ?
Pr1 O8 C15 C14 1_565 . . . 49.2(5) ?
Pr1 O6 C8 O5 . . . . -21.5(6) ?
Pr1 O6 C8 C9 . . . . 162.9(2) ?
Pr1 O1 C1 O2 . . . . 174.8(3) ?
Pr1 O1 C1 C2 . . . . -7.1(5) ?
Pr1 N1 C6 C5 . . . . 173.0(3) ?
Pr1 N1 C2 C1 . . . . 11.0(4) ?
Pr1 N1 C2 C3 . . . . -171.3(3) ?
Pr1 C15 C14 C9 5_676 . . . 161.5(9) ?
Pr1 C15 C14 C13 5_676 . . . -13.1(13) ?
Pr2 O12 C23 O11 1_565 . . . -0.1(4) ?
Pr2 O12 C23 C22 1_565 . . . 179.8(3) ?
Pr2 O9 C16 Pr2 . . . 7_665 -176.4(6) ?
Pr2 O9 C16 O10 7_665 . . . 1.1(3) ?
Pr2 O9 C16 O10 . . . . -175.3(4) ?
Pr2 O9 C16 C17 . . . . 9.8(8) ?
Pr2 O9 C16 C17 7_665 . . . -173.8(3) ?
Pr2 O4 C7 O3 . . . . -4.0(4) ?
Pr2 O4 C7 C5 . . . . 175.5(3) ?
Pr2 O10 C16 O9 7_665 . . . -1.2(4) ?
Pr2 O10 C16 C17 7_665 . . . 173.8(3) ?
Pr2 O3 C7 O4 . . . . 3.9(4) ?
Pr2 O3 C7 C5 . . . . -175.5(3) ?
Pr2 O11 C23 O12 1_565 . . . 0.1(4) ?
Pr2 O11 C23 C22 1_565 . . . -179.8(3) ?
O7 C15 C14 C9 . . . . -129.3(4) ?
O7 C15 C14 C13 . . . . 56.1(5) ?
O5 C8 C9 C14 . . . . 39.7(5) ?
O5 C8 C9 C10 . . . . -135.6(4) ?
O8 C15 C14 C9 . . . . 56.9(5) ?
O8 C15 C14 C13 . . . . -117.7(4) ?
O6 C8 C9 C14 . . . . -144.3(4) ?
O6 C8 C9 C10 . . . . 40.4(5) ?
N1 C6 C5 C7 . . . . 175.6(4) ?
N1 C6 C5 C4 . . . . -2.4(6) ?
N1 C2 C1 O2 . . . . 174.4(3) ?
N1 C2 C1 O1 . . . . -3.9(5) ?
N1 C2 C3 C4 . . . . -2.2(6) ?
C15 C14 C9 C8 . . . . 11.8(6) ?
C15 C14 C9 C10 . . . . -172.9(4) ?
C15 C14 C13 C12 . . . . 173.7(4) ?
C22 C17 C16 O9 . . . . -88.4(4) ?
C22 C17 C16 O10 . . . . 96.6(4) ?
C22 C17 C18 C19 . . . . -0.3(6) ?
C22 C21 C20 C19 . . . . -0.9(8) ?
C17 C22 C23 O12 . . . . -15.5(5) ?
C17 C22 C23 O11 . . . . 164.4(4) ?
C17 C22 C21 C20 . . . . -0.5(6) ?
C17 C18 C19 C20 . . . . -1.1(7) ?
C23 C22 C17 C16 . . . . 5.7(6) ?
C23 C22 C17 C18 . . . . -177.2(4) ?
C23 C22 C21 C20 . . . . 177.9(4) ?
C6 N1 C2 C1 . . . . -175.6(3) ?
C6 N1 C2 C3 . . . . 2.1(6) ?
C6 C5 C7 O4 . . . . -165.8(4) ?
C6 C5 C7 O3 . . . . 13.7(6) ?
C6 C5 C4 C3 . . . . 2.2(6) ?
C16 C17 C18 C19 . . . . 176.9(4) ?
C2 N1 C6 C5 . . . . 0.2(6) ?
C5 C4 C3 C2 . . . . 0.0(6) ?
C1 C2 C3 C4 . . . . 175.3(4) ?
C14 C13 C12 C11 . . . . 0.7(7) ?
C7 C5 C4 C3 . . . . -175.8(4) ?
C18 C17 C16 O9 . . . . 94.5(4) ?
C18 C17 C16 O10 . . . . -80.5(5) ?
C18 C19 C20 C21 . . . . 1.8(8) ?
C21 C22 C17 C16 . . . . -175.8(4) ?
C21 C22 C17 C18 . . . . 1.2(6) ?
C21 C22 C23 O12 . . . . 166.1(4) ?
C21 C22 C23 O11 . . . . -14.0(6) ?
C4 C5 C7 O4 . . . . 12.2(6) ?
C4 C5 C7 O3 . . . . -168.4(4) ?
C11 C10 C9 C8 . . . . 173.9(4) ?
C11 C10 C9 C14 . . . . -1.5(6) ?
C3 C2 C1 O2 . . . . -3.4(6) ?
C3 C2 C1 O1 . . . . 178.4(4) ?
C10 C11 C12 C13 . . . . -0.6(7) ?
C9 C14 C13 C12 . . . . -1.2(6) ?
C13 C14 C9 C8 . . . . -173.7(4) ?
C13 C14 C9 C10 . . . . 1.6(6) ?
C12 C11 C10 C9 . . . . 1.0(7) ?
