#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504890.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_4504890
loop_
_publ_author_name
'Zhang, Zheng-Hua'
'Shen, Zhong-Liang'
'Okamura, Taka-aki'
'Zhu, Hui-Fang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Syntheses and Structures of Two Series of Coordination Frameworks Based
 on the Assembly of 1,3,5-Benzenetriacetic Acid with Lanthanide Metal
 Salts
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1191
_journal_paper_doi               10.1021/cg049600q
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C24 H28 O17 Pr2 '
_chemical_formula_sum            'C24 H28 O17 Pr2'
_chemical_formula_weight         870.28
_chemical_name_systematic
; 
[Pr2(bta)2(H2O)3]-2(H2O) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                118.87(3)
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                108.30(3)
_cell_formula_units_Z            2
_cell_length_a                   11.781(11)
_cell_length_b                   12.503(13)
_cell_length_c                   12.416(12)
_cell_measurement_reflns_used    11400
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1420(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14014
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0251
_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)+(0.0006P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                4736
_reflns_number_total             6416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049600qsi20041127_080139.cif
_cod_data_source_block           2c
_cod_original_cell_volume        1420(2)
_cod_original_sg_symbol_Hall     '-P 1         '
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               4504890
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
Pr1 Pr 0.02218(2) 0.49040(2) 0.322212(19) 0.01206(6) Uani 1 1 d .
Pr2 Pr 0.30216(2) 0.73515(2) 0.25658(2) 0.01447(6) Uani 1 1 d .
O1 O -0.1049(3) 0.6093(3) 0.2668(2) 0.0203(6) Uani 1 1 d .
O2 O 0.1022(3) 0.6952(3) 0.3109(3) 0.0213(7) Uani 1 1 d .
O3 O 0.1962(3) 0.5029(3) 0.2234(2) 0.0190(6) Uani 1 1 d .
O4 O 0.3863(3) 0.5541(3) 0.2052(3) 0.0245(7) Uani 1 1 d .
O5 O 0.5412(3) 0.8694(3) 0.3374(3) 0.0233(7) Uani 1 1 d .
O6 O 0.4384(3) 0.8558(3) 0.1652(3) 0.0336(8) Uani 1 1 d .
O7 O 0.0279(3) 0.3886(2) 0.4791(2) 0.0182(6) Uani 1 1 d .
O8 O 0.0756(3) 0.3088(3) 0.2994(3) 0.0256(7) Uani 1 1 d .
O9 O 0.1683(3) 0.7804(3) 0.1318(2) 0.0210(7) Uani 1 1 d .
O10 O -0.0894(3) 0.3445(3) 0.0865(2) 0.0203(7) Uani 1 1 d .
O11 O 0.2310(3) 0.6439(3) 0.5018(2) 0.0204(7) Uani 1 1 d .
O12 O 0.3892(2) 0.7730(3) 0.4741(2) 0.0177(6) Uani 1 1 d .
O13 O -0.1892(3) 0.3295(3) 0.2766(2) 0.0254(7) Uani 1 1 d .
H19 H -0.2012 0.3530 0.3558 0.030 Uiso 1 1 d .
H20 H -0.2586 0.3213 0.2229 0.030 Uiso 1 1 d .
O14 O 0.3364(3) 0.9730(3) 0.4065(2) 0.0228(7) Uani 1 1 d .
H21 H 0.3180 1.0034 0.4767 0.027 Uiso 1 1 d .
H22 H 0.3607 1.0552 0.3967 0.027 Uiso 1 1 d .
O15 O 0.2387(3) 0.5649(3) 0.0174(3) 0.0415(9) Uani 1 1 d .
H23 H 0.1916 0.5544 -0.0568 0.050 Uiso 1 1 d .
H24 H 0.2954 0.5345 -0.0201 0.050 Uiso 1 1 d .
O16 O 0.6096(4) 0.5232(4) 0.1651(4) 0.0923(16) Uani 1 1 d .
O17 O 0.5984(3) 0.2691(4) 0.1016(3) 0.0603(12) Uani 1 1 d .
C1 C -0.1081(4) 0.8280(4) 0.2294(4) 0.0177(9) Uani 1 1 d .
C2 C -0.1392(4) 0.7531(4) 0.0923(4) 0.0185(9) Uani 1 1 d .
H1 H -0.0968 0.6990 0.0542 0.022 Uiso 1 1 calc R
C3 C -0.2310(4) 0.7565(4) 0.0113(4) 0.0194(9) Uani 1 1 d .
C4 C -0.2907(4) 0.8374(4) 0.0682(4) 0.0215(10) Uani 1 1 d .
H2 H -0.3504 0.8440 0.0142 0.026 Uiso 1 1 calc R
C5 C -0.2643(4) 0.9093(4) 0.2037(4) 0.0225(10) Uani 1 1 d .
C6 C -0.1744(4) 0.9027(4) 0.2818(4) 0.0198(9) Uani 1 1 d .
H3 H -0.1574 0.9505 0.3739 0.024 Uiso 1 1 calc R
C11 C 0.0011(4) 0.8373(4) 0.3181(4) 0.0195(9) Uani 1 1 d .
H4 H 0.0063 0.8945 0.4099 0.023 Uiso 1 1 calc R
H5 H 0.0812 0.8859 0.3113 0.023 Uiso 1 1 calc R
C12 C -0.0023(4) 0.7052(4) 0.2942(3) 0.0170(9) Uani 1 1 d .
C31 C -0.2647(4) 0.6748(4) -0.1378(4) 0.0195(9) Uani 1 1 d .
H6 H -0.3436 0.6737 -0.1799 0.023 Uiso 1 1 calc R
H7 H -0.1947 0.7201 -0.1587 0.023 Uiso 1 1 calc R
C32 C 0.2847(4) 0.4683(4) 0.1932(4) 0.0185(9) Uani 1 1 d .
C51 C -0.3344(4) 0.9942(4) 0.2635(4) 0.0257(10) Uani 1 1 d .
H8 H -0.2814 1.0694 0.3565 0.031 Uiso 1 1 calc R
H9 H -0.3513 1.0341 0.2145 0.031 Uiso 1 1 calc R
C52 C 0.5408(4) 0.9016(4) 0.2551(4) 0.0241(10) Uani 1 1 d .
C101 C 0.2079(4) 0.1868(4) 0.3621(4) 0.0168(9) Uani 1 1 d .
C102 C 0.1525(4) 0.0718(4) 0.2344(4) 0.0187(9) Uani 1 1 d .
H10 H 0.0619 0.0216 0.1951 0.022 Uiso 1 1 calc R
C103 C 0.2285(4) 0.0284(4) 0.1623(4) 0.0206(10) Uani 1 1 d .
C104 C 0.3601(4) 0.1087(4) 0.2207(4) 0.0207(10) Uani 1 1 d .
H11 H 0.4124 0.0815 0.1719 0.025 Uiso 1 1 calc R
C105 C 0.4184(4) 0.2263(4) 0.3466(4) 0.0230(10) Uani 1 1 d .
C106 C 0.3401(4) 0.2640(4) 0.4192(4) 0.0192(9) Uani 1 1 d .
H12 H 0.3778 0.3422 0.5073 0.023 Uiso 1 1 calc R
C111 C 0.1219(4) 0.2332(4) 0.4359(4) 0.0238(10) Uani 1 1 d .
H13 H 0.0486 0.1520 0.4157 0.029 Uiso 1 1 calc R
H14 H 0.1709 0.2898 0.5317 0.029 Uiso 1 1 calc R
C112 C 0.0718(4) 0.3133(4) 0.4020(4) 0.0163(9) Uani 1 1 d .
C131 C 0.1679(4) -0.1016(4) 0.0261(4) 0.0259(11) Uani 1 1 d .
H15 H 0.2257 -0.0957 -0.0234 0.031 Uiso 1 1 calc R
H16 H 0.0867 -0.1097 -0.0205 0.031 Uiso 1 1 calc R
C132 C 0.1401(4) 0.7702(4) 0.0249(4) 0.0178(9) Uani 1 1 d .
C151 C 0.5610(4) 0.3198(5) 0.4047(4) 0.0287(11) Uani 1 1 d .
H17 H 0.5883 0.3152 0.3316 0.034 Uiso 1 1 calc R
H18 H 0.5731 0.4141 0.4641 0.034 Uiso 1 1 calc R
C152 C 0.3485(4) 0.7036(4) 0.5197(4) 0.0174(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pr Pr -0.2180 2.8214 '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'
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'
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
O10 Pr1 O13 71.89(10) . .
O10 Pr1 O8 86.85(11) . .
O13 Pr1 O8 81.89(12) . .
O10 Pr1 O11 145.88(8) . .
O13 Pr1 O11 138.89(10) . .
O8 Pr1 O11 84.85(12) . .
O10 Pr1 O7 137.29(11) . 2_566
O13 Pr1 O7 75.54(10) . 2_566
O8 Pr1 O7 115.17(9) . 2_566
O11 Pr1 O7 75.38(11) . 2_566
O10 Pr1 O2 90.29(11) . .
O13 Pr1 O2 133.75(10) . .
O8 Pr1 O2 140.88(10) . .
O11 Pr1 O2 76.01(11) . .
O7 Pr1 O2 92.77(10) 2_566 .
O10 Pr1 O3 74.57(11) . .
O13 Pr1 O3 140.05(9) . .
O8 Pr1 O3 75.18(9) . .
O11 Pr1 O3 71.32(12) . .
O7 Pr1 O3 144.04(9) 2_566 .
O2 Pr1 O3 66.50(9) . .
O10 Pr1 O1 74.16(10) . .
O13 Pr1 O1 83.69(12) . .
O8 Pr1 O1 159.00(10) . .
O11 Pr1 O1 115.92(11) . .
O7 Pr1 O1 75.51(10) 2_566 .
O2 Pr1 O1 50.13(10) . .
O3 Pr1 O1 107.36(10) . .
O10 Pr1 O7 122.53(11) . .
O13 Pr1 O7 67.56(10) . .
O8 Pr1 O7 49.17(8) . .
O11 Pr1 O7 74.34(11) . .
O7 Pr1 O7 66.04(12) 2_566 .
O2 Pr1 O7 147.03(9) . .
O3 Pr1 O7 115.93(9) . .
O1 Pr1 O7 136.24(8) . .
O10 Pr1 C12 84.07(12) . .
O13 Pr1 C12 108.82(12) . .
O8 Pr1 C12 162.88(9) . .
O11 Pr1 C12 94.59(12) . .
O7 Pr1 C12 81.03(11) 2_566 .
O2 Pr1 C12 25.24(10) . .
O3 Pr1 C12 88.40(10) . .
O1 Pr1 C12 25.18(9) . .
O7 Pr1 C12 146.87(8) . .
O10 Pr1 C112 106.21(12) . .
O13 Pr1 C112 75.35(12) . .
O8 Pr1 C112 24.00(9) . .
O11 Pr1 C112 76.84(12) . .
O7 Pr1 C112 91.18(11) 2_566 .
O2 Pr1 C112 150.58(11) . .
O3 Pr1 C112 94.10(10) . .
O1 Pr1 C112 157.51(9) . .
O7 Pr1 C112 25.31(8) . .
C12 Pr1 C112 169.71(10) . .
O9 Pr2 O14 72.60(12) . .
O9 Pr2 O15 70.44(12) . .
O14 Pr2 O15 138.88(10) . .
O9 Pr2 O12 145.79(8) . .
O14 Pr2 O12 79.86(10) . .
O15 Pr2 O12 140.90(11) . .
O9 Pr2 O2 74.59(11) . .
O14 Pr2 O2 79.21(10) . .
O15 Pr2 O2 107.21(12) . .
O12 Pr2 O2 80.73(10) . .
O9 Pr2 O5 117.93(11) . .
O14 Pr2 O5 77.26(11) . .
O15 Pr2 O5 104.96(11) . .
O12 Pr2 O5 73.80(9) . .
O2 Pr2 O5 147.82(9) . .
O9 Pr2 O3 115.60(11) . .
O14 Pr2 O3 139.06(9) . .
O15 Pr2 O3 75.00(11) . .
O12 Pr2 O3 73.75(10) . .
O2 Pr2 O3 66.21(9) . .
O5 Pr2 O3 122.67(10) . .
O9 Pr2 O4 136.88(10) . .
O14 Pr2 O4 147.85(11) . .
O15 Pr2 O4 66.49(11) . .
O12 Pr2 O4 75.62(9) . .
O2 Pr2 O4 116.35(10) . .
O5 Pr2 O4 76.15(12) . .
O3 Pr2 O4 50.65(10) . .
O9 Pr2 O6 70.81(12) . .
O14 Pr2 O6 79.02(11) . .
O15 Pr2 O6 72.42(13) . .
O12 Pr2 O6 123.60(11) . .
O2 Pr2 O6 143.25(10) . .
O5 Pr2 O6 50.73(10) . .
O3 Pr2 O6 141.87(9) . .
O4 Pr2 O6 97.55(11) . .
O9 Pr2 C52 94.02(13) . .
O14 Pr2 C52 75.76(12) . .
O15 Pr2 C52 89.42(13) . .
O12 Pr2 C52 98.55(12) . .
O2 Pr2 C52 154.66(10) . .
O5 Pr2 C52 25.41(11) . .
O3 Pr2 C52 138.21(10) . .
O4 Pr2 C52 87.56(13) . .
O6 Pr2 C52 25.37(10) . .
O9 Pr2 C32 128.40(11) . .
O14 Pr2 C32 154.31(10) . .
O15 Pr2 C32 66.74(11) . .
O12 Pr2 C32 74.93(10) . .
O2 Pr2 C32 91.80(10) . .
O5 Pr2 C32 100.05(12) . .
O3 Pr2 C32 25.65(9) . .
O4 Pr2 C32 25.14(9) . .
O6 Pr2 C32 119.40(11) . .
C52 Pr2 C32 112.62(12) . .
C12 O1 Pr1 91.5(3) . .
C12 O2 Pr2 143.1(2) . .
C12 O2 Pr1 97.3(2) . .
Pr2 O2 Pr1 113.93(10) . .
C32 O3 Pr1 149.9(2) . .
C32 O3 Pr2 94.8(2) . .
Pr1 O3 Pr2 111.29(9) . .
C32 O4 Pr2 94.2(2) . .
C52 O5 Pr2 96.1(3) . .
C52 O6 Pr2 91.9(2) . .
C112 O7 Pr1 158.8(3) . 2_566
C112 O7 Pr1 86.1(2) . .
Pr1 O7 Pr1 113.96(12) 2_566 .
C112 O8 Pr1 103.7(2) . .
C132 O9 Pr2 141.7(2) . .
C132 O10 Pr1 153.0(3) 2_565 .
C152 O11 Pr1 139.7(2) . .
C152 O12 Pr2 131.4(3) . .
Pr1 O13 H19 108.8 . .
Pr1 O13 H20 117.6 . .
H19 O13 H20 107.2 . .
Pr2 O14 H21 125.4 . .
Pr2 O14 H22 131.6 . .
H21 O14 H22 102.3 . .
Pr2 O15 H23 132.4 . .
Pr2 O15 H24 122.8 . .
H23 O15 H24 95.0 . .
C6 C1 C2 118.1(4) . .
C6 C1 C11 120.5(4) . .
C2 C1 C11 121.2(3) . .
C3 C2 C1 121.2(4) . .
C3 C2 H1 119.4 . .
C1 C2 H1 119.4 . .
C4 C3 C2 118.9(4) . .
C4 C3 C31 120.0(4) . .
C2 C3 C31 121.1(3) . .
C3 C4 C5 120.9(4) . .
C3 C4 H2 119.6 . .
C5 C4 H2 119.6 . .
C6 C5 C4 119.2(4) . .
C6 C5 C51 120.9(4) . .
C4 C5 C51 119.9(4) . .
C5 C6 C1 121.7(4) . .
C5 C6 H3 119.2 . .
C1 C6 H3 119.2 . .
C1 C11 C12 117.7(3) . .
C1 C11 H4 107.9 . .
C12 C11 H4 107.9 . .
C1 C11 H5 107.9 . .
C12 C11 H5 107.9 . .
H4 C11 H5 107.2 . .
O1 C12 O2 119.7(4) . .
O1 C12 C11 121.2(4) . .
O2 C12 C11 119.0(4) . .
O1 C12 Pr1 63.3(2) . .
O2 C12 Pr1 57.4(2) . .
C11 C12 Pr1 165.3(3) . .
C32 C31 C3 112.0(3) 2_565 .
C32 C31 H6 109.2 2_565 .
C3 C31 H6 109.2 . .
C32 C31 H7 109.2 2_565 .
C3 C31 H7 109.2 . .
H6 C31 H7 107.9 . .
O4 C32 O3 119.8(4) . .
O4 C32 C31 120.0(3) . 2_565
O3 C32 C31 120.1(4) . 2_565
O4 C32 Pr2 60.7(2) . .
O3 C32 Pr2 59.58(19) . .
C31 C32 Pr2 170.3(3) 2_565 .
C52 C51 C5 108.1(3) 1_455 .
C52 C51 H8 110.1 1_455 .
C5 C51 H8 110.1 . .
C52 C51 H9 110.1 1_455 .
C5 C51 H9 110.1 . .
H8 C51 H9 108.4 . .
O6 C52 O5 121.0(4) . .
O6 C52 C51 119.5(4) . 1_655
O5 C52 C51 119.4(4) . 1_655
O6 C52 Pr2 62.7(2) . .
O5 C52 Pr2 58.5(2) . .
C51 C52 Pr2 176.4(3) 1_655 .
C102 C101 C106 120.2(3) . .
C102 C101 C111 119.3(4) . .
C106 C101 C111 120.4(4) . .
C101 C102 C103 120.8(4) . .
C101 C102 H10 119.6 . .
C103 C102 H10 119.6 . .
C104 C103 C102 117.8(4) . .
C104 C103 C131 121.6(4) . .
C102 C103 C131 120.6(4) . .
C105 C104 C103 122.8(4) . .
C105 C104 H11 118.6 . .
C103 C104 H11 118.6 . .
C104 C105 C106 118.1(4) . .
C104 C105 C151 122.3(4) . .
C106 C105 C151 119.5(4) . .
C101 C106 C105 120.1(4) . .
C101 C106 H12 119.9 . .
C105 C106 H12 119.9 . .
C112 C111 C101 113.6(3) . .
C112 C111 H13 108.8 . .
C101 C111 H13 108.8 . .
C112 C111 H14 108.8 . .
C101 C111 H14 108.8 . .
H13 C111 H14 107.7 . .
O8 C112 O7 120.4(4) . .
O8 C112 C111 119.6(3) . .
O7 C112 C111 120.0(3) . .
O8 C112 Pr1 52.29(19) . .
O7 C112 Pr1 68.6(2) . .
C111 C112 Pr1 167.9(2) . .
C103 C131 C132 114.0(3) . 1_545
C103 C131 H15 108.7 . .
C132 C131 H15 108.7 1_545 .
C103 C131 H16 108.7 . .
C132 C131 H16 108.7 1_545 .
H15 C131 H16 107.6 . .
O9 C132 O10 122.3(4) . 2_565
O9 C132 C131 119.5(3) . 1_565
O10 C132 C131 118.2(3) 2_565 1_565
C152 C151 C105 119.3(4) 2_666 .
C152 C151 H17 107.5 2_666 .
C105 C151 H17 107.5 . .
C152 C151 H18 107.5 2_666 .
C105 C151 H18 107.5 . .
H17 C151 H18 107.0 . .
O12 C152 O11 124.2(4) . .
O12 C152 C151 120.6(4) . 2_666
O11 C152 C151 115.1(3) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O10 2.415(4) .
Pr1 O13 2.431(3) .
Pr1 O8 2.441(3) .
Pr1 O11 2.450(4) .
Pr1 O7 2.471(3) 2_566
Pr1 O2 2.516(4) .
Pr1 O3 2.541(3) .
Pr1 O1 2.647(3) .
Pr1 O7 2.798(3) .
Pr1 C12 2.962(5) .
Pr1 C112 2.998(5) .
Pr2 O9 2.430(3) .
Pr2 O14 2.481(4) .
Pr2 O15 2.481(4) .
Pr2 O12 2.494(4) .
Pr2 O2 2.511(3) .
Pr2 O5 2.516(4) .
Pr2 O3 2.565(4) .
Pr2 O4 2.591(3) .
Pr2 O6 2.609(3) .
Pr2 C52 2.934(5) .
Pr2 C32 2.964(5) .
O1 C12 1.260(5) .
O2 C12 1.273(5) .
O3 C32 1.287(4) .
O4 C32 1.262(5) .
O5 C52 1.266(5) .
O6 C52 1.258(5) .
O7 C112 1.285(4) .
O7 Pr1 2.471(3) 2_566
O8 C112 1.255(4) .
O9 C132 1.253(4) .
O10 C132 1.277(4) 2_565
O11 C152 1.274(5) .
O12 C152 1.264(4) .
O13 H19 0.9278 .
O13 H20 0.9193 .
O14 H21 0.8586 .
O14 H22 1.0489 .
O15 H23 0.9283 .
O15 H24 0.9427 .
C1 C6 1.388(5) .
C1 C2 1.404(5) .
C1 C11 1.500(6) .
C2 C3 1.391(6) .
C2 H1 0.9500 .
C3 C4 1.386(5) .
C3 C31 1.527(5) .
C4 C5 1.395(5) .
C4 H2 0.9500 .
C5 C6 1.379(6) .
C5 C51 1.527(5) .
C6 H3 0.9500 .
C11 C12 1.517(5) .
C11 H4 0.9900 .
C11 H5 0.9900 .
C31 C32 1.492(5) 2_565
C31 H6 0.9900 .
C31 H7 0.9900 .
C32 C31 1.492(5) 2_565
C51 C52 1.511(5) 1_455
C51 H8 0.9900 .
C51 H9 0.9900 .
C52 C51 1.511(5) 1_655
C101 C102 1.383(5) .
C101 C106 1.390(6) .
C101 C111 1.526(5) .
C102 C103 1.402(5) .
C102 H10 0.9500 .
C103 C104 1.389(6) .
C103 C131 1.509(5) .
C104 C105 1.382(6) .
C104 H11 0.9500 .
C105 C106 1.412(5) .
C105 C151 1.518(6) .
C106 H12 0.9500 .
C111 C112 1.494(5) .
C111 H13 0.9900 .
C111 H14 0.9900 .
C131 C132 1.523(5) 1_545
C131 H15 0.9900 .
C131 H16 0.9900 .
C132 O10 1.277(4) 2_565
C132 C131 1.523(5) 1_565
C151 C152 1.506(6) 2_666
C151 H17 0.9900 .
C151 H18 0.9900 .
C152 C151 1.506(6) 2_666
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
O10 Pr1 O1 C12 -110.6(2) . .
O13 Pr1 O1 C12 176.5(2) . .
O8 Pr1 O1 C12 -136.6(2) . .
O11 Pr1 O1 C12 34.4(2) . .
O7 Pr1 O1 C12 99.9(2) 2_566 .
O2 Pr1 O1 C12 -6.45(19) . .
O3 Pr1 O1 C12 -42.8(2) . .
O7 Pr1 O1 C12 128.6(2) . .
C112 Pr1 O1 C12 155.2(2) . .
O9 Pr2 O2 C12 -6.3(4) . .
O14 Pr2 O2 C12 68.5(4) . .
O15 Pr2 O2 C12 -69.6(4) . .
O12 Pr2 O2 C12 149.8(4) . .
O5 Pr2 O2 C12 112.0(4) . .
O3 Pr2 O2 C12 -134.0(4) . .
O4 Pr2 O2 C12 -141.4(4) . .
O6 Pr2 O2 C12 13.9(5) . .
C52 Pr2 O2 C12 59.4(5) . .
C32 Pr2 O2 C12 -135.8(4) . .
O9 Pr2 O2 Pr1 139.14(13) . .
O14 Pr2 O2 Pr1 -146.12(14) . .
O15 Pr2 O2 Pr1 75.82(15) . .
O12 Pr2 O2 Pr1 -64.77(12) . .
O5 Pr2 O2 Pr1 -102.56(18) . .
O3 Pr2 O2 Pr1 11.46(10) . .
O4 Pr2 O2 Pr1 4.03(15) . .
O6 Pr2 O2 Pr1 159.29(12) . .
C52 Pr2 O2 Pr1 -155.2(2) . .
C32 Pr2 O2 Pr1 9.65(13) . .
O10 Pr1 O2 C12 75.3(2) . .
O13 Pr1 O2 C12 10.5(3) . .
O8 Pr1 O2 C12 160.7(2) . .
O11 Pr1 O2 C12 -136.2(2) . .
O7 Pr1 O2 C12 -62.0(2) 2_566 .
O3 Pr1 O2 C12 148.3(2) . .
O1 Pr1 O2 C12 6.4(2) . .
O7 Pr1 O2 C12 -109.8(2) . .
C112 Pr1 O2 C12 -159.4(2) . .
O10 Pr1 O2 Pr2 -84.55(13) . .
O13 Pr1 O2 Pr2 -149.37(11) . .
O8 Pr1 O2 Pr2 0.8(2) . .
O11 Pr1 O2 Pr2 63.88(13) . .
O7 Pr1 O2 Pr2 138.07(12) 2_566 .
O3 Pr1 O2 Pr2 -11.55(10) . .
O1 Pr1 O2 Pr2 -153.45(16) . .
O7 Pr1 O2 Pr2 90.33(16) . .
C12 Pr1 O2 Pr2 -159.9(3) . .
C112 Pr1 O2 Pr2 40.7(2) . .
O10 Pr1 O3 C32 -103.4(5) . .
O13 Pr1 O3 C32 -69.7(5) . .
O8 Pr1 O3 C32 -12.6(5) . .
O11 Pr1 O3 C32 76.9(5) . .
O7 Pr1 O3 C32 100.0(5) 2_566 .
O2 Pr1 O3 C32 159.4(5) . .
O1 Pr1 O3 C32 -170.9(5) . .
O7 Pr1 O3 C32 15.7(5) . .
C12 Pr1 O3 C32 172.3(5) . .
C112 Pr1 O3 C32 2.3(5) . .
O10 Pr1 O3 Pr2 108.31(13) . .
O13 Pr1 O3 Pr2 142.02(13) . .
O8 Pr1 O3 Pr2 -160.88(13) . .
O11 Pr1 O3 Pr2 -71.37(12) . .
O7 Pr1 O3 Pr2 -48.3(2) 2_566 .
O2 Pr1 O3 Pr2 11.09(10) . .
O1 Pr1 O3 Pr2 40.83(13) . .
O7 Pr1 O3 Pr2 -132.61(11) . .
C12 Pr1 O3 Pr2 24.02(12) . .
C112 Pr1 O3 Pr2 -145.99(12) . .
O9 Pr2 O3 C32 126.4(2) . .
O14 Pr2 O3 C32 -140.9(2) . .
O15 Pr2 O3 C32 67.3(2) . .
O12 Pr2 O3 C32 -88.9(2) . .
O2 Pr2 O3 C32 -175.8(2) . .
O5 Pr2 O3 C32 -31.1(2) . .
O4 Pr2 O3 C32 -4.4(2) . .
O6 Pr2 O3 C32 35.3(3) . .
C52 Pr2 O3 C32 -4.3(3) . .
O9 Pr2 O3 Pr1 -68.91(14) . .
O14 Pr2 O3 Pr1 23.73(19) . .
O15 Pr2 O3 Pr1 -128.06(14) . .
O12 Pr2 O3 Pr1 75.72(12) . .
O2 Pr2 O3 Pr1 -11.13(9) . .
O5 Pr2 O3 Pr1 133.57(11) . .
O4 Pr2 O3 Pr1 160.25(16) . .
O6 Pr2 O3 Pr1 -160.06(12) . .
C52 Pr2 O3 Pr1 160.34(13) . .
C32 Pr2 O3 Pr1 164.7(3) . .
O9 Pr2 O4 C32 -82.2(2) . .
O14 Pr2 O4 C32 126.6(2) . .
O15 Pr2 O4 C32 -85.0(2) . .
O12 Pr2 O4 C32 85.1(2) . .
O2 Pr2 O4 C32 13.3(2) . .
O5 Pr2 O4 C32 161.6(2) . .
O3 Pr2 O4 C32 4.5(2) . .
O6 Pr2 O4 C32 -152.1(2) . .
C52 Pr2 O4 C32 -175.4(2) . .
O9 Pr2 O5 C52 -21.4(2) . .
O14 Pr2 O5 C52 -83.6(2) . .
O15 Pr2 O5 C52 54.1(2) . .
O12 Pr2 O5 C52 -166.6(2) . .
O2 Pr2 O5 C52 -127.5(2) . .
O3 Pr2 O5 C52 135.6(2) . .
O4 Pr2 O5 C52 114.7(2) . .
O6 Pr2 O5 C52 2.5(2) . .
C32 Pr2 O5 C52 122.5(2) . .
O9 Pr2 O6 C52 155.1(3) . .
O14 Pr2 O6 C52 79.9(3) . .
O15 Pr2 O6 C52 -130.0(3) . .
O12 Pr2 O6 C52 10.0(3) . .
O2 Pr2 O6 C52 134.5(2) . .
O5 Pr2 O6 C52 -2.5(2) . .
O3 Pr2 O6 C52 -97.6(3) . .
O4 Pr2 O6 C52 -67.7(3) . .
C32 Pr2 O6 C52 -80.9(3) . .
O10 Pr1 O7 C112 55.0(2) . .
O13 Pr1 O7 C112 103.5(2) . .
O8 Pr1 O7 C112 4.6(2) . .
O11 Pr1 O7 C112 -92.3(2) . .
O7 Pr1 O7 C112 -172.9(3) 2_566 .
O2 Pr1 O7 C112 -118.9(2) . .
O3 Pr1 O7 C112 -32.7(2) . .
O1 Pr1 O7 C112 156.4(2) . .
C12 Pr1 O7 C112 -166.2(2) . .
O10 Pr1 O7 Pr1 -132.09(12) . 2_566
O13 Pr1 O7 Pr1 -83.57(13) . 2_566
O8 Pr1 O7 Pr1 177.50(17) . 2_566
O11 Pr1 O7 Pr1 80.66(13) . 2_566
O7 Pr1 O7 Pr1 0.0 2_566 2_566
O2 Pr1 O7 Pr1 54.0(2) . 2_566
O3 Pr1 O7 Pr1 140.25(10) . 2_566
O1 Pr1 O7 Pr1 -30.67(17) . 2_566
C12 Pr1 O7 Pr1 6.8(2) . 2_566
C112 Pr1 O7 Pr1 172.9(3) . 2_566
O10 Pr1 O8 C112 -144.2(3) . .
O13 Pr1 O8 C112 -72.1(3) . .
O11 Pr1 O8 C112 68.9(3) . .
O7 Pr1 O8 C112 -2.3(3) 2_566 .
O2 Pr1 O8 C112 129.2(2) . .
O3 Pr1 O8 C112 140.9(3) . .
O1 Pr1 O8 C112 -119.2(3) . .
O7 Pr1 O8 C112 -4.8(2) . .
C12 Pr1 O8 C112 157.8(3) . .
O14 Pr2 O9 C132 130.7(4) . .
O15 Pr2 O9 C132 -30.9(4) . .
O12 Pr2 O9 C132 168.6(4) . .
O2 Pr2 O9 C132 -146.0(4) . .
O5 Pr2 O9 C132 66.1(4) . .
O3 Pr2 O9 C132 -92.6(4) . .
O4 Pr2 O9 C132 -33.7(5) . .
O6 Pr2 O9 C132 46.6(4) . .
C52 Pr2 O9 C132 57.0(4) . .
C32 Pr2 O9 C132 -66.2(4) . .
O13 Pr1 O10 C132 -67.7(5) . 2_565
O8 Pr1 O10 C132 14.8(5) . 2_565
O11 Pr1 O10 C132 90.8(6) . 2_565
O7 Pr1 O10 C132 -109.8(5) 2_566 2_565
O2 Pr1 O10 C132 155.8(5) . 2_565
O3 Pr1 O10 C132 90.3(5) . 2_565
O1 Pr1 O10 C132 -156.1(5) . 2_565
O7 Pr1 O10 C132 -20.9(6) . 2_565
C12 Pr1 O10 C132 -179.7(5) . 2_565
C112 Pr1 O10 C132 0.5(6) . 2_565
O10 Pr1 O11 C152 9.9(5) . .
O13 Pr1 O11 C152 157.9(4) . .
O8 Pr1 O11 C152 86.5(4) . .
O7 Pr1 O11 C152 -155.8(4) 2_566 .
O2 Pr1 O11 C152 -59.1(4) . .
O3 Pr1 O11 C152 10.4(4) . .
O1 Pr1 O11 C152 -90.3(4) . .
O7 Pr1 O11 C152 135.5(4) . .
C12 Pr1 O11 C152 -76.3(4) . .
C112 Pr1 O11 C152 109.4(4) . .
O9 Pr2 O12 C152 92.6(3) . .
O14 Pr2 O12 C152 129.2(3) . .
O15 Pr2 O12 C152 -57.3(4) . .
O2 Pr2 O12 C152 48.6(3) . .
O5 Pr2 O12 C152 -151.3(3) . .
O3 Pr2 O12 C152 -19.2(3) . .
O4 Pr2 O12 C152 -71.8(3) . .
O6 Pr2 O12 C152 -161.4(3) . .
C52 Pr2 O12 C152 -157.0(3) . .
C32 Pr2 O12 C152 -45.8(3) . .
C6 C1 C2 C3 1.9(6) . .
C11 C1 C2 C3 -172.8(4) . .
C1 C2 C3 C4 1.1(6) . .
C1 C2 C3 C31 -180.0(3) . .
C2 C3 C4 C5 -3.1(6) . .
C31 C3 C4 C5 177.9(3) . .
C3 C4 C5 C6 2.1(6) . .
C3 C4 C5 C51 -178.1(4) . .
C4 C5 C6 C1 1.0(6) . .
C51 C5 C6 C1 -178.8(3) . .
C2 C1 C6 C5 -2.9(6) . .
C11 C1 C6 C5 171.8(4) . .
C6 C1 C11 C12 127.5(4) . .
C2 C1 C11 C12 -57.9(5) . .
Pr1 O1 C12 O2 11.3(3) . .
Pr1 O1 C12 C11 -164.0(3) . .
Pr2 O2 C12 O1 136.4(3) . .
Pr1 O2 C12 O1 -12.0(4) . .
Pr2 O2 C12 C11 -48.2(6) . .
Pr1 O2 C12 C11 163.4(3) . .
Pr2 O2 C12 Pr1 148.5(4) . .
C1 C11 C12 O1 -41.1(5) . .
C1 C11 C12 O2 143.6(3) . .
C1 C11 C12 Pr1 -144.8(9) . .
O10 Pr1 C12 O1 64.9(2) . .
O13 Pr1 C12 O1 -3.7(2) . .
O8 Pr1 C12 O1 123.3(4) . .
O11 Pr1 C12 O1 -149.3(2) . .
O7 Pr1 C12 O1 -74.9(2) 2_566 .
O2 Pr1 C12 O1 168.3(4) . .
O3 Pr1 C12 O1 139.5(2) . .
O7 Pr1 C12 O1 -81.2(3) . .
C112 Pr1 C12 O1 -116.1(6) . .
O10 Pr1 C12 O2 -103.4(2) . .
O13 Pr1 C12 O2 -172.0(2) . .
O8 Pr1 C12 O2 -45.1(5) . .
O11 Pr1 C12 O2 42.3(2) . .
O7 Pr1 C12 O2 116.7(2) 2_566 .
O3 Pr1 C12 O2 -28.8(2) . .
O1 Pr1 C12 O2 -168.3(4) . .
O7 Pr1 C12 O2 110.5(2) . .
C112 Pr1 C12 O2 75.5(6) . .
O10 Pr1 C12 C11 176.4(10) . .
O13 Pr1 C12 C11 107.9(10) . .
O8 Pr1 C12 C11 -125.2(9) . .
O11 Pr1 C12 C11 -37.8(10) . .
O7 Pr1 C12 C11 36.6(10) 2_566 .
O2 Pr1 C12 C11 -80.2(11) . .
O3 Pr1 C12 C11 -108.9(10) . .
O1 Pr1 C12 C11 111.5(11) . .
O7 Pr1 C12 C11 30.3(11) . .
C112 Pr1 C12 C11 -4.6(14) . .
C4 C3 C31 C32 -134.4(4) . 2_565
C2 C3 C31 C32 46.6(5) . 2_565
Pr2 O4 C32 O3 -8.0(4) . .
Pr2 O4 C32 C31 168.9(3) . 2_565
Pr1 O3 C32 O4 -142.5(4) . .
Pr2 O3 C32 O4 8.1(4) . .
Pr1 O3 C32 C31 40.7(7) . 2_565
Pr2 O3 C32 C31 -168.8(3) . 2_565
Pr1 O3 C32 Pr2 -150.6(5) . .
O9 Pr2 C32 O4 120.2(2) . .
O14 Pr2 C32 O4 -99.6(3) . .
O15 Pr2 C32 O4 83.9(2) . .
O12 Pr2 C32 O4 -88.2(2) . .
O2 Pr2 C32 O4 -168.1(2) . .
O5 Pr2 C32 O4 -18.1(2) . .
O3 Pr2 C32 O4 -171.9(4) . .
O6 Pr2 C32 O4 32.2(3) . .
C52 Pr2 C32 O4 4.9(2) . .
O9 Pr2 C32 O3 -67.8(2) . .
O14 Pr2 C32 O3 72.3(4) . .
O15 Pr2 C32 O3 -104.1(2) . .
O12 Pr2 C32 O3 83.7(2) . .
O2 Pr2 C32 O3 3.8(2) . .
O5 Pr2 C32 O3 153.8(2) . .
O4 Pr2 C32 O3 171.9(4) . .
O6 Pr2 C32 O3 -155.8(2) . .
C52 Pr2 C32 O3 176.9(2) . .
C6 C5 C51 C52 -94.1(5) . 1_455
C4 C5 C51 C52 86.1(5) . 1_455
Pr2 O6 C52 O5 4.6(4) . .
Pr2 O6 C52 C51 -176.7(3) . 1_655
Pr2 O5 C52 O6 -4.8(4) . .
Pr2 O5 C52 C51 176.5(3) . 1_655
O9 Pr2 C52 O6 -23.5(2) . .
O14 Pr2 C52 O6 -94.4(3) . .
O15 Pr2 C52 O6 46.9(3) . .
O12 Pr2 C52 O6 -171.6(2) . .
O2 Pr2 C52 O6 -85.2(3) . .
O5 Pr2 C52 O6 175.4(4) . .
O3 Pr2 C52 O6 113.3(3) . .
O4 Pr2 C52 O6 113.4(2) . .
C32 Pr2 C52 O6 111.3(3) . .
O9 Pr2 C52 O5 161.1(2) . .
O14 Pr2 C52 O5 90.2(2) . .
O15 Pr2 C52 O5 -128.5(2) . .
O12 Pr2 C52 O5 13.0(2) . .
O2 Pr2 C52 O5 99.4(3) . .
O3 Pr2 C52 O5 -62.1(3) . .
O4 Pr2 C52 O5 -62.0(2) . .
O6 Pr2 C52 O5 -175.4(4) . .
C32 Pr2 C52 O5 -64.1(2) . .
C106 C101 C102 C103 2.3(6) . .
C111 C101 C102 C103 178.1(3) . .
C101 C102 C103 C104 -3.5(6) . .
C101 C102 C103 C131 176.4(4) . .
C102 C103 C104 C105 1.6(6) . .
C131 C103 C104 C105 -178.3(4) . .
C103 C104 C105 C106 1.4(6) . .
C103 C104 C105 C151 -174.5(4) . .
C102 C101 C106 C105 0.8(6) . .
C111 C101 C106 C105 -174.9(3) . .
C104 C105 C106 C101 -2.6(6) . .
C151 C105 C106 C101 173.4(4) . .
C102 C101 C111 C112 -81.2(5) . .
C106 C101 C111 C112 94.6(5) . .
Pr1 O8 C112 O7 9.2(4) . .
Pr1 O8 C112 C111 -169.1(3) . .
Pr1 O7 C112 O8 -169.6(5) 2_566 .
Pr1 O7 C112 O8 -7.8(4) . .
Pr1 O7 C112 C111 8.7(9) 2_566 .
Pr1 O7 C112 C111 170.5(3) . .
Pr1 O7 C112 Pr1 -161.8(7) 2_566 .
C101 C111 C112 O8 16.9(6) . .
C101 C111 C112 O7 -161.4(3) . .
C101 C111 C112 Pr1 -28.1(15) . .
O10 Pr1 C112 O8 37.5(3) . .
O13 Pr1 C112 O8 103.2(3) . .
O11 Pr1 C112 O8 -107.4(3) . .
O7 Pr1 C112 O8 177.9(3) 2_566 .
O2 Pr1 C112 O8 -84.3(3) . .
O3 Pr1 C112 O8 -37.7(3) . .
O1 Pr1 C112 O8 125.1(3) . .
O7 Pr1 C112 O8 171.5(4) . .
C12 Pr1 C112 O8 -141.5(5) . .
O10 Pr1 C112 O7 -134.0(2) . .
O13 Pr1 C112 O7 -68.3(2) . .
O8 Pr1 C112 O7 -171.5(4) . .
O11 Pr1 C112 O7 81.1(2) . .
O7 Pr1 C112 O7 6.5(2) 2_566 .
O2 Pr1 C112 O7 104.2(2) . .
O3 Pr1 C112 O7 150.9(2) . .
O1 Pr1 C112 O7 -46.4(4) . .
C12 Pr1 C112 O7 47.0(7) . .
O10 Pr1 C112 C111 88.5(13) . .
O13 Pr1 C112 C111 154.3(13) . .
O8 Pr1 C112 C111 51.1(12) . .
O11 Pr1 C112 C111 -56.3(13) . .
O7 Pr1 C112 C111 -131.0(13) 2_566 .
O2 Pr1 C112 C111 -33.2(14) . .
O3 Pr1 C112 C111 13.4(13) . .
O1 Pr1 C112 C111 176.2(12) . .
O7 Pr1 C112 C111 -137.4(14) . .
C12 Pr1 C112 C111 -90.4(14) . .
C104 C103 C131 C132 96.5(5) . 1_545
C102 C103 C131 C132 -83.3(5) . 1_545
Pr2 O9 C132 O10 61.2(6) . 2_565
Pr2 O9 C132 C131 -118.3(4) . 1_565
C104 C105 C151 C152 -90.4(5) . 2_666
C106 C105 C151 C152 93.7(5) . 2_666
Pr2 O12 C152 O11 -40.1(5) . .
Pr2 O12 C152 C151 136.6(3) . 2_666
Pr1 O11 C152 O12 49.8(6) . .
Pr1 O11 C152 C151 -127.1(4) . 2_666
