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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101829.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_8101829
loop_
_publ_author_name
'Wei, D.-Y.'
'Xie, H.-Z.'
'Huang, S.-J.'
'Zheng, Y.-Q.'
_publ_section_title
;
Crystal structure of bis(aquapraseodymium) trisuccinate, Pr₂(H₂O)
₂[O₂C(CH₂)₂CO₂]₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              471
_journal_page_last               472
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C12 H16 O14 Pr2'
_chemical_formula_weight         666.07
_chemical_name_systematic
; 
dipraseodymium trisuccinate dihydrate
;
_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                96.88(3)
_cell_angle_beta                 97.01(3)
_cell_angle_gamma                103.61(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8660(16)
_cell_length_b                   8.1100(16)
_cell_length_c                   14.210(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     864.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       theta/2theta
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_T_max  0.044
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.215
_refine_diff_density_min         -2.660
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.0460(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+1.5392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3841
_reflns_number_total             3981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1598.cff
_cod_data_source_block           Pr2(C4H4O4)3*2H2O
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101829
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.40906(3) 1.01112(3) 0.796832(18) 0.02344(14) Uani 1 2 i d . . .
Pr2 Pr 0.86996(3) 0.92983(3) 0.710050(18) 0.02362(14) Uani 1 2 i d . . .
O1 O 0.6565(5) 0.8458(5) 0.8180(2) 0.0306(7) Uani 1 2 i d . . .
O2 O 0.4425(5) 0.7867(5) 0.9014(3) 0.0339(7) Uani 1 2 i d . . .
C1 C 0.5883(6) 0.7670(6) 0.8815(3) 0.0265(9) Uani 1 2 i d . . .
C2 C 0.6769(7) 0.6453(6) 0.9277(4) 0.0313(10) Uani 1 2 i d . . .
H2A H 0.6761 0.5503 0.8790 0.051 Uiso 1 2 i calc R . .
H2B H 0.6081 0.5989 0.9750 0.051 Uiso 1 2 i calc R . .
C3 C 0.8675(6) 0.7263(6) 0.9764(3) 0.0279(9) Uani 1 2 i d . . .
H3A H 0.9224 0.6360 0.9928 0.051 Uiso 1 2 i calc R . .
H3B H 0.9332 0.7855 0.9316 0.051 Uiso 1 2 i calc R . .
C4 C 0.8801(6) 0.8528(6) 1.0670(3) 0.0269(8) Uani 1 2 i d . . .
O3 O 0.7522(5) 0.9141(5) 1.0770(3) 0.0348(8) Uani 1 2 i d . . .
O4 O 1.0235(5) 0.8899(5) 1.1256(3) 0.0340(8) Uani 1 2 i d . . .
O5 O 0.3955(5) 1.3183(5) 0.7904(3) 0.0435(9) Uani 1 2 i d . . .
O6 O 0.1654(4) 1.1291(4) 0.7066(3) 0.0305(7) Uani 1 2 i d . . .
C5 C 0.2531(7) 1.2865(7) 0.7372(4) 0.0307(10) Uani 1 2 i d . . .
C6 C 0.1785(8) 1.4300(7) 0.7071(4) 0.0357(11) Uani 1 2 i d . . .
H6A H 0.0934 1.3880 0.6488 0.051 Uiso 1 2 i calc R . .
H6B H 0.2730 1.5211 0.6940 0.051 Uiso 1 2 i calc R . .
C7 C 0.0878(7) 1.5008(6) 0.7869(4) 0.0329(10) Uani 1 2 i d . . .
H7A H -0.0081 1.4101 0.7991 0.051 Uiso 1 2 i calc R . .
H7B H 0.1725 1.5404 0.8456 0.051 Uiso 1 2 i calc R . .
C8 C 0.0161(7) 1.6467(6) 0.7585(4) 0.0288(9) Uani 1 2 i d . . .
O7 O 0.1193(5) 1.7974(4) 0.7714(3) 0.0314(7) Uani 1 2 i d . . .
O8 O -0.1404(5) 1.6214(5) 0.7238(4) 0.0452(10) Uani 1 2 i d . . .
O9 O 0.3536(5) 0.8369(6) 0.6366(3) 0.0400(9) Uani 1 2 i d . . .
O10 O 0.6023(5) 0.7760(5) 0.6029(3) 0.0388(8) Uani 1 2 i d . . .
C9 C 0.4411(6) 0.7604(6) 0.5846(3) 0.0257(8) Uani 1 2 i d . . .
C10 C 0.3423(6) 0.6393(5) 0.4950(3) 0.0260(8) Uani 1 2 i d . . .
H10A H 0.2165 0.6306 0.4916 0.051 Uiso 1 2 i calc R . .
H10B H 0.3606 0.5259 0.4986 0.051 Uiso 1 2 i calc R . .
C11 C 0.4038(7) 0.7001(6) 0.4042(3) 0.0285(9) Uani 1 2 i d . . .
H11A H 0.5289 0.7579 0.4187 0.051 Uiso 1 2 i calc R . .
H11B H 0.3897 0.6007 0.3559 0.051 Uiso 1 2 i calc R . .
C12 C 0.3048(7) 0.8199(7) 0.3635(4) 0.0286(10) Uani 1 2 i d . . .
O11 O 0.1887(5) 0.8670(6) 0.4038(3) 0.0425(9) Uani 1 2 i d . . .
O12 O 0.3389(5) 0.8697(4) 0.2850(2) 0.0301(7) Uani 1 2 i d . . .
O13 O 0.9981(6) 0.8279(6) 0.5661(3) 0.0480(10) Uani 1 2 i d . . .
O14 O 0.6574(5) 1.1870(5) 0.9213(3) 0.0360(8) Uani 1 2 i d . . .
H13A H 0.9727 0.8580 0.5296 0.024 Uiso 1 2 i d . . .
H13B H 1.0997 0.8301 0.5861 0.050 Uiso 1 2 i d . . .
H14A H 0.7431 1.1700 0.9076 0.050 Uiso 1 2 i d . . .
H14B H 0.6311 1.2146 0.9737 0.050 Uiso 1 2 i d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pr1 O9 139.55(13) 2_677 . ?
O3 Pr1 O7 72.07(13) 2_677 1_545 ?
O9 Pr1 O7 69.41(14) . 1_545 ?
O3 Pr1 O12 142.31(13) 2_677 2_676 ?
O9 Pr1 O12 73.52(13) . 2_676 ?
O7 Pr1 O12 142.76(12) 1_545 2_676 ?
O3 Pr1 O14 79.33(13) 2_677 . ?
O9 Pr1 O14 140.99(13) . . ?
O7 Pr1 O14 144.05(13) 1_545 . ?
O12 Pr1 O14 71.84(12) 2_676 . ?
O3 Pr1 O2 79.61(13) 2_677 . ?
O9 Pr1 O2 100.38(15) . . ?
O7 Pr1 O2 73.21(12) 1_545 . ?
O12 Pr1 O2 117.87(11) 2_676 . ?
O14 Pr1 O2 80.71(13) . . ?
O3 Pr1 O5 73.65(15) 2_677 . ?
O9 Pr1 O5 112.79(16) . . ?
O7 Pr1 O5 115.45(12) 1_545 . ?
O12 Pr1 O5 75.88(13) 2_676 . ?
O14 Pr1 O5 75.25(14) . . ?
O2 Pr1 O5 146.74(14) . . ?
O3 Pr1 O6 77.33(12) 2_677 . ?
O9 Pr1 O6 78.25(13) . . ?
O7 Pr1 O6 69.67(11) 1_545 . ?
O12 Pr1 O6 99.57(11) 2_676 . ?
O14 Pr1 O6 124.78(12) . . ?
O2 Pr1 O6 140.75(11) . . ?
O5 Pr1 O6 50.34(12) . . ?
O3 Pr1 O1 123.92(12) 2_677 . ?
O9 Pr1 O1 80.09(13) . . ?
O7 Pr1 O1 107.73(11) 1_545 . ?
O12 Pr1 O1 68.53(11) 2_676 . ?
O14 Pr1 O1 71.00(12) . . ?
O2 Pr1 O1 49.88(11) . . ?
O5 Pr1 O1 136.77(13) . . ?
O6 Pr1 O1 157.58(11) . . ?
O3 Pr1 C5 74.11(14) 2_677 . ?
O9 Pr1 C5 96.23(15) . . ?
O7 Pr1 C5 93.45(13) 1_545 . ?
O12 Pr1 C5 86.94(13) 2_676 . ?
O14 Pr1 C5 99.28(15) . . ?
O2 Pr1 C5 153.19(13) . . ?
O5 Pr1 C5 24.35(14) . . ?
O6 Pr1 C5 25.99(13) . . ?
O1 Pr1 C5 155.29(13) . . ?
O3 Pr1 C1 101.31(13) 2_677 . ?
O9 Pr1 C1 91.36(14) . . ?
O7 Pr1 C1 91.11(12) 1_545 . ?
O12 Pr1 C1 93.29(12) 2_676 . ?
O14 Pr1 C1 73.39(13) . . ?
O2 Pr1 C1 24.72(13) . . ?
O5 Pr1 C1 148.62(13) . . ?
O6 Pr1 C1 160.33(12) . . ?
O1 Pr1 C1 25.21(12) . . ?
C5 Pr1 C1 172.14(15) . . ?
O3 Pr1 Pr2 150.14(9) 2_677 . ?
O9 Pr1 Pr2 67.81(10) . . ?
O7 Pr1 Pr2 126.02(8) 1_545 . ?
O12 Pr1 Pr2 35.70(8) 2_676 . ?
O14 Pr1 Pr2 73.64(9) . . ?
O2 Pr1 Pr2 83.71(8) . . ?
O5 Pr1 Pr2 110.53(11) . . ?
O6 Pr1 Pr2 129.05(8) . . ?
O1 Pr1 Pr2 33.85(8) . . ?
C5 Pr1 Pr2 122.27(11) . . ?
C1 Pr1 Pr2 59.06(10) . . ?
O10 Pr2 O1 76.24(13) . . ?
O10 Pr2 O6 140.04(13) . 1_655 ?
O1 Pr2 O6 141.68(12) . 1_655 ?
O10 Pr2 O8 77.26(14) . 1_645 ?
O1 Pr2 O8 74.24(14) . 1_645 ?
O6 Pr2 O8 117.89(12) 1_655 1_645 ?
O10 Pr2 O11 74.58(15) . 2_676 ?
O1 Pr2 O11 118.40(12) . 2_676 ?
O6 Pr2 O11 74.20(13) 1_655 2_676 ?
O8 Pr2 O11 144.56(16) 1_645 2_676 ?
O10 Pr2 O13 79.45(14) . . ?
O1 Pr2 O13 144.99(15) . . ?
O6 Pr2 O13 70.14(14) 1_655 . ?
O8 Pr2 O13 76.10(17) 1_645 . ?
O11 Pr2 O13 77.95(14) 2_676 . ?
O10 Pr2 O4 141.68(13) . 2_777 ?
O1 Pr2 O4 69.82(13) . 2_777 ?
O6 Pr2 O4 71.89(13) 1_655 2_777 ?
O8 Pr2 O4 109.03(15) 1_645 2_777 ?
O11 Pr2 O4 106.40(15) 2_676 2_777 ?
O13 Pr2 O4 138.81(14) . 2_777 ?
O10 Pr2 O7 125.04(13) . 1_645 ?
O1 Pr2 O7 101.56(11) . 1_645 ?
O6 Pr2 O7 69.87(11) 1_655 1_645 ?
O8 Pr2 O7 50.72(12) 1_645 1_645 ?
O11 Pr2 O7 139.44(12) 2_676 1_645 ?
O13 Pr2 O7 72.70(14) . 1_645 ?
O4 Pr2 O7 79.82(13) 2_777 1_645 ?
O10 Pr2 O12 74.42(12) . 2_676 ?
O1 Pr2 O12 69.82(11) . 2_676 ?
O6 Pr2 O12 103.38(11) 1_655 2_676 ?
O8 Pr2 O12 138.36(12) 1_645 2_676 ?
O11 Pr2 O12 50.56(11) 2_676 2_676 ?
O13 Pr2 O12 126.53(13) . 2_676 ?
O4 Pr2 O12 77.57(12) 2_777 2_676 ?
O7 Pr2 O12 157.37(11) 1_645 2_676 ?
O10 Pr2 C8 100.89(14) . 1_645 ?
O1 Pr2 C8 87.02(13) . 1_645 ?
O6 Pr2 C8 94.63(13) 1_655 1_645 ?
O8 Pr2 C8 24.78(13) 1_645 1_645 ?
O11 Pr2 C8 151.14(13) 2_676 1_645 ?
O13 Pr2 C8 73.22(15) . 1_645 ?
O4 Pr2 C8 94.69(14) 2_777 1_645 ?
O7 Pr2 C8 25.95(13) 1_645 1_645 ?
O12 Pr2 C8 156.84(12) 2_676 1_645 ?
O10 Pr2 C12 71.47(14) . 2_676 ?
O1 Pr2 C12 94.09(13) . 2_676 ?
O6 Pr2 C12 89.60(13) 1_655 2_676 ?
O8 Pr2 C12 148.46(14) 1_645 2_676 ?
O11 Pr2 C12 24.99(13) 2_676 2_676 ?
O13 Pr2 C12 101.67(15) . 2_676 ?
O4 Pr2 C12 93.40(14) 2_777 2_676 ?
O7 Pr2 C12 159.46(13) 1_645 2_676 ?
O12 Pr2 C12 25.64(12) 2_676 2_676 ?
C8 Pr2 C12 171.71(15) 1_645 2_676 ?
O10 Pr2 Pr1 65.51(9) . . ?
O1 Pr2 Pr1 36.61(8) . . ?
O6 Pr2 Pr1 132.46(8) 1_655 . ?
O8 Pr2 Pr1 105.49(10) 1_645 . ?
O11 Pr2 Pr1 81.85(9) 2_676 . ?
O13 Pr2 Pr1 143.12(10) . . ?
O4 Pr2 Pr1 76.60(9) 2_777 . ?
O7 Pr2 Pr1 137.27(8) 1_645 . ?
O12 Pr2 Pr1 34.25(8) 2_676 . ?
C8 Pr2 Pr1 122.91(10) 1_645 . ?
C12 Pr2 Pr1 57.52(10) 2_676 . ?
C1 O1 Pr2 157.3(3) . . ?
C1 O1 Pr1 93.2(3) . . ?
Pr2 O1 Pr1 109.54(13) . . ?
C1 O2 Pr1 98.0(3) . . ?
O2 C1 O1 118.7(4) . . ?
O2 C1 C2 121.2(4) . . ?
O1 C1 C2 120.0(4) . . ?
O2 C1 Pr1 57.3(3) . . ?
O1 C1 Pr1 61.6(2) . . ?
C2 C1 Pr1 178.0(3) . . ?
C1 C2 C3 114.3(4) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 112.9(4) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O3 C4 O4 125.0(4) . . ?
O3 C4 C3 118.0(4) . . ?
O4 C4 C3 116.9(4) . . ?
C4 O3 Pr1 138.7(3) . 2_677 ?
C4 O4 Pr2 134.3(3) . 2_777 ?
C5 O5 Pr1 97.3(3) . . ?
C5 O6 Pr2 140.1(3) . 1_455 ?
C5 O6 Pr1 92.0(3) . . ?
Pr2 O6 Pr1 108.12(12) 1_455 . ?
O5 C5 O6 120.3(5) . . ?
O5 C5 C6 120.3(5) . . ?
O6 C5 C6 119.4(5) . . ?
O5 C5 Pr1 58.3(3) . . ?
O6 C5 Pr1 62.0(3) . . ?
C6 C5 Pr1 178.5(4) . . ?
C5 C6 C7 110.0(5) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 110.5(5) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O8 C8 O7 120.4(5) . . ?
O8 C8 C7 120.3(5) . . ?
O7 C8 C7 119.3(5) . . ?
O8 C8 Pr2 59.1(3) . 1_465 ?
O7 C8 Pr2 61.3(2) . 1_465 ?
C7 C8 Pr2 177.7(4) . 1_465 ?
C8 O7 Pr1 155.3(3) . 1_565 ?
C8 O7 Pr2 92.7(3) . 1_465 ?
Pr1 O7 Pr2 110.68(13) 1_565 1_465 ?
C8 O8 Pr2 96.1(3) . 1_465 ?
C9 O9 Pr1 136.7(3) . . ?
C9 O10 Pr2 144.3(3) . . ?
O10 C9 O9 124.5(4) . . ?
O10 C9 C10 117.1(4) . . ?
O9 C9 C10 118.4(4) . . ?
C9 C10 C11 111.8(4) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O11 C12 O12 119.9(5) . . ?
O11 C12 C11 121.5(5) . . ?
O12 C12 C11 118.5(4) . . ?
O11 C12 Pr2 58.9(3) . 2_676 ?
O12 C12 Pr2 61.2(3) . 2_676 ?
C11 C12 Pr2 176.6(4) . 2_676 ?
C12 O11 Pr2 96.1(3) . 2_676 ?
C12 O12 Pr1 141.6(3) . 2_676 ?
C12 O12 Pr2 93.1(3) . 2_676 ?
Pr1 O12 Pr2 110.05(12) 2_676 2_676 ?
Pr2 O13 H13A 111.5 . . ?
Pr2 O13 H13B 105.8 . . ?
H13A O13 H13B 125.7 . . ?
Pr1 O14 H14A 107.6 . . ?
Pr1 O14 H14B 116.0 . . ?
H14A O14 H14B 130.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O3 2.418(3) 2_677 ?
Pr1 O9 2.463(4) . ?
Pr1 O7 2.474(4) 1_545 ?
Pr1 O12 2.479(3) 2_676 ?
Pr1 O14 2.494(4) . ?
Pr1 O2 2.524(4) . ?
Pr1 O5 2.530(4) . ?
Pr1 O6 2.606(3) . ?
Pr1 O1 2.618(3) . ?
Pr1 C5 2.949(5) . ?
Pr1 C1 2.971(5) . ?
Pr1 Pr2 4.1377(10) . ?
Pr2 O10 2.416(4) . ?
Pr2 O1 2.446(4) . ?
Pr2 O6 2.509(4) 1_655 ?
Pr2 O8 2.516(4) 1_645 ?
Pr2 O11 2.522(4) 2_676 ?
Pr2 O13 2.525(4) . ?
Pr2 O4 2.534(4) 2_777 ?
Pr2 O7 2.561(3) 1_645 ?
Pr2 O12 2.570(3) 2_676 ?
Pr2 C8 2.915(5) 1_645 ?
Pr2 C12 2.928(5) 2_676 ?
O1 C1 1.267(6) . ?
O2 C1 1.255(6) . ?
C1 C2 1.502(7) . ?
C2 C3 1.528(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.237(6) . ?
C4 O4 1.268(6) . ?
O3 Pr1 2.418(3) 2_677 ?
O4 Pr2 2.534(4) 2_777 ?
O5 C5 1.226(7) . ?
O6 C5 1.293(6) . ?
O6 Pr2 2.509(3) 1_455 ?
C5 C6 1.504(7) . ?
C6 C7 1.536(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O8 1.229(6) . ?
C8 O7 1.277(6) . ?
C8 Pr2 2.915(5) 1_465 ?
O7 Pr1 2.474(4) 1_565 ?
O7 Pr2 2.561(3) 1_465 ?
O8 Pr2 2.516(4) 1_465 ?
O9 C9 1.272(6) . ?
O10 C9 1.236(6) . ?
C9 C10 1.513(6) . ?
C10 C11 1.528(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.505(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O11 1.244(6) . ?
C12 O12 1.269(6) . ?
C12 Pr2 2.928(5) 2_676 ?
O11 Pr2 2.522(4) 2_676 ?
O12 Pr1 2.479(3) 2_676 ?
O12 Pr2 2.570(3) 2_676 ?
O13 H13A 0.6291 . ?
O13 H13B 0.8102 . ?
O14 H14A 0.7623 . ?
O14 H14B 0.8162 . ?
