#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308379.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_4308379
loop_
_publ_author_name
'Daniel T. de Lill'
'Noel S. Gunning'
'Christopher L. Cahill'
_publ_contact_author_address
;
Department of Chemistry
George Washington University
725 21st Street, NW
Washington, DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
Toward Templated Metal-Organic Frameworks: Synthesis, Structures,
Thermal Properties, and Luminescence of Three Novel Lanthanide-Adipate
Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              258
_journal_page_last               266
_journal_paper_doi               10.1021/ic048755k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H29.12 O14.6 Pr2'
_chemical_formula_weight         760.98
_chemical_name_systematic
; 
 ? 
;
_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                101.3547(7)
_cell_angle_beta                 106.1204(7)
_cell_angle_gamma                93.9593(5)
_cell_formula_units_Z            2
_cell_length_a                   8.67860(10)
_cell_length_b                   10.38310(10)
_cell_length_c                   13.6693(2)
_cell_measurement_reflns_used    5027
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.08
_cell_volume                     1150.11(2)
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8847
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    4.260
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.1821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0283
_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)+(0.0021P)²+3.3058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                4458
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048755ksi20040906_100304_3.cif
_cod_data_source_block           cc2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308379
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 0.41800(2) 1.10693(2) 0.372514(16) 0.01642(6) Uani 1 1 d . . .
Pr2 Pr 0.26044(2) 0.006353(19) 0.021764(15) 0.01259(6) Uani 1 1 d . . .
O1 O 0.2997(4) 1.2968(3) 0.4558(2) 0.0310(7) Uani 1 1 d . . .
O2 O 0.1386(3) 1.1793(3) 0.3070(2) 0.0269(7) Uani 1 1 d . . .
O3 O 0.3879(3) 1.0527(3) 0.5442(2) 0.0233(6) Uani 1 1 d . . .
O4 O 0.3592(4) 0.9970(3) 0.6854(2) 0.0284(7) Uani 1 1 d . . .
O5 O 0.5271(6) 1.3054(4) 0.3284(3) 0.0534(11) Uani 1 1 d . . .
O6 O 0.2464(4) 0.8911(3) 0.3321(2) 0.0380(8) Uani 1 1 d . . .
O7 O 0.4284(4) 1.1668(3) 0.1800(2) 0.0284(7) Uani 1 1 d . . .
O8 O 0.2356(4) 0.9320(3) 0.1806(2) 0.0250(6) Uani 1 1 d . . .
O9 O 0.7116(3) 1.7844(3) 0.0439(2) 0.0256(6) Uani 1 1 d . . .
O10 O 0.5138(3) 1.9021(3) 0.0525(2) 0.0190(6) Uani 1 1 d . . .
O11 O 0.0340(3) 0.1280(2) 0.0507(2) 0.0177(6) Uani 1 1 d . . .
O12 O -0.1716(3) 0.2406(3) 0.0425(2) 0.0234(6) Uani 1 1 d . . .
O1W O 0.6590(4) 1.2375(3) 0.5149(3) 0.0422(9) Uani 1 1 d . . .
O2W O 0.1702(5) -0.0521(4) -0.1772(3) 0.0374(9) Uani 1 1 d . . .
HW2A H 0.230(6) -0.037(5) -0.209(4) 0.033(15) Uiso 1 1 d . . .
HW2B H 0.084(7) -0.088(6) -0.218(4) 0.041(16) Uiso 1 1 d . . .
C1 C 0.1670(5) 1.2767(4) 0.3850(3) 0.0218(8) Uani 1 1 d . . .
C2 C 0.0405(6) 1.3674(5) 0.3926(4) 0.0408(13) Uani 1 1 d . . .
H2A H -0.0646 1.3139 0.3690 0.049 Uiso 1 1 calc R . .
H2B H 0.0401 1.4256 0.3450 0.049 Uiso 1 1 calc R . .
C3 C 0.0620(6) 1.4517(5) 0.5002(4) 0.0339(11) Uani 1 1 d . . .
H3A H 0.1698 1.5010 0.5267 0.041 Uiso 1 1 calc R . .
H3B H 0.0524 1.3945 0.5469 0.041 Uiso 1 1 calc R . .
C4 C 0.3125(5) 1.0561(4) 0.6120(3) 0.0201(8) Uani 1 1 d . . .
C5 C 0.1686(5) 1.1289(5) 0.6038(4) 0.0290(10) Uani 1 1 d . . .
H5A H 0.2007 1.2211 0.6062 0.035 Uiso 1 1 calc R . .
H5B H 0.1295 1.1259 0.6634 0.035 Uiso 1 1 calc R . .
C6 C 0.0328(5) 1.0710(5) 0.5041(4) 0.0310(10) Uani 1 1 d . . .
H6A H -0.0546 1.1249 0.5007 0.037 Uiso 1 1 calc R . .
H6B H 0.0720 1.0747 0.4447 0.037 Uiso 1 1 calc R . .
C7 C 0.5129(5) 1.2743(4) 0.2336(3) 0.0223(8) Uani 1 1 d . . .
C8 C 0.6010(6) 1.3661(4) 0.1888(4) 0.0272(9) Uani 1 1 d . . .
H8A H 0.7109 1.3925 0.2345 0.033 Uiso 1 1 calc R . .
H8B H 0.6064 1.3191 0.1213 0.033 Uiso 1 1 calc R . .
C9 C 0.5212(6) 1.4879(5) 0.1757(5) 0.0393(12) Uani 1 1 d . . .
H9A H 0.5067 1.5294 0.2421 0.047 Uiso 1 1 calc R . .
H9B H 0.4145 1.4609 0.1257 0.047 Uiso 1 1 calc R . .
C10 C 0.6118(5) 1.5902(4) 0.1396(4) 0.0246(9) Uani 1 1 d . . .
H10A H 0.6355 1.5479 0.0765 0.030 Uiso 1 1 calc R . .
H10B H 0.7138 1.6254 0.1929 0.030 Uiso 1 1 calc R . .
C11 C 0.5148(5) 1.7035(4) 0.1178(3) 0.0222(9) Uani 1 1 d . . .
H11A H 0.4076 1.6662 0.0717 0.027 Uiso 1 1 calc R . .
H11B H 0.5021 1.7510 0.1831 0.027 Uiso 1 1 calc R . .
C12 C 0.5861(4) 1.8008(4) 0.0697(3) 0.0164(7) Uani 1 1 d . . .
C13 C 0.1896(4) 0.8605(4) 0.2335(3) 0.0177(8) Uani 1 1 d . . .
C14 C 0.0642(5) 0.7405(4) 0.1869(4) 0.0277(9) Uani 1 1 d . . .
H14A H -0.0022 0.7480 0.1188 0.033 Uiso 1 1 calc R . .
H14B H -0.0056 0.7376 0.2311 0.033 Uiso 1 1 calc R . .
C15 C 0.1380(5) 0.6136(4) 0.1751(4) 0.0329(11) Uani 1 1 d . . .
H15A H 0.2114 0.6100 0.2422 0.039 Uiso 1 1 calc R . .
H15B H 0.2011 0.6140 0.1267 0.039 Uiso 1 1 calc R . .
C16 C 0.0128(5) 0.4888(4) 0.1357(3) 0.0239(9) Uani 1 1 d . . .
H16A H -0.0436 0.4831 0.1871 0.029 Uiso 1 1 calc R . .
H16B H -0.0662 0.4949 0.0714 0.029 Uiso 1 1 calc R . .
C17 C 0.0929(4) 0.3643(4) 0.1161(3) 0.0187(8) Uani 1 1 d . . .
H17A H 0.1588 0.3754 0.0707 0.022 Uiso 1 1 calc R . .
H17B H 0.1646 0.3551 0.1821 0.022 Uiso 1 1 calc R . .
C18 C -0.0226(4) 0.2385(4) 0.0675(3) 0.0150(7) Uani 1 1 d . . .
O3W O 0.5727(10) 1.4533(7) 0.5923(6) 0.069(2) Uani 0.60 1 d P . .
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
O5 Pr1 O6 154.16(11) . . ?
O5 Pr1 O1 73.77(12) . . ?
O6 Pr1 O1 113.17(12) . . ?
O5 Pr1 O1W 66.87(12) . . ?
O6 Pr1 O1W 138.12(10) . . ?
O1 Pr1 O1W 77.28(11) . . ?
O5 Pr1 O4 84.40(13) . 2_676 ?
O6 Pr1 O4 93.07(11) . 2_676 ?
O1 Pr1 O4 153.44(11) . 2_676 ?
O1W Pr1 O4 80.37(12) . 2_676 ?
O5 Pr1 O2 86.61(13) . . ?
O6 Pr1 O2 80.31(11) . . ?
O1 Pr1 O2 51.17(9) . . ?
O1W Pr1 O2 127.28(11) . . ?
O4 Pr1 O2 143.76(9) 2_676 . ?
O5 Pr1 O3 133.95(10) . . ?
O6 Pr1 O3 70.38(10) . . ?
O1 Pr1 O3 73.99(10) . . ?
O1W Pr1 O3 74.60(10) . . ?
O4 Pr1 O3 113.52(9) 2_676 . ?
O2 Pr1 O3 97.82(9) . . ?
O5 Pr1 O3 120.77(13) . 2_676 ?
O6 Pr1 O3 74.74(10) . 2_676 ?
O1 Pr1 O3 130.93(9) . 2_676 ?
O1W Pr1 O3 69.37(10) . 2_676 ?
O4 Pr1 O3 50.30(9) 2_676 2_676 ?
O2 Pr1 O3 152.59(9) . 2_676 ?
O3 Pr1 O3 63.27(10) . 2_676 ?
O5 Pr1 O7 47.23(10) . . ?
O6 Pr1 O7 107.87(9) . . ?
O1 Pr1 O7 104.04(10) . . ?
O1W Pr1 O7 108.31(10) . . ?
O4 Pr1 O7 69.72(9) 2_676 . ?
O2 Pr1 O7 78.47(9) . . ?
O3 Pr1 O7 176.18(8) . . ?
O3 Pr1 O7 119.85(8) 2_676 . ?
O5 Pr1 O8 106.96(10) . . ?
O6 Pr1 O8 47.55(9) . . ?
O1 Pr1 O8 121.02(9) . . ?
O1W Pr1 O8 159.35(11) . . ?
O4 Pr1 O8 79.39(9) 2_676 . ?
O2 Pr1 O8 69.87(9) . . ?
O3 Pr1 O8 117.64(9) . . ?
O3 Pr1 O8 100.23(9) 2_676 . ?
O7 Pr1 O8 60.38(8) . . ?
O5 Pr1 C1 78.78(13) . . ?
O6 Pr1 C1 97.59(12) . . ?
O1 Pr1 C1 25.35(11) . . ?
O1W Pr1 C1 102.03(12) . . ?
O4 Pr1 C1 160.30(10) 2_676 . ?
O2 Pr1 C1 25.82(10) . . ?
O3 Pr1 C1 85.75(10) . . ?
O3 Pr1 C1 148.96(10) 2_676 . ?
O7 Pr1 C1 91.18(10) . . ?
O8 Pr1 C1 95.69(10) . . ?
O5 Pr1 C4 102.49(14) . 2_676 ?
O6 Pr1 C4 84.24(12) . 2_676 ?
O1 Pr1 C4 148.21(10) . 2_676 ?
O1W Pr1 C4 72.50(12) . 2_676 ?
O4 Pr1 C4 24.99(10) 2_676 2_676 ?
O2 Pr1 C4 160.17(10) . 2_676 ?
O3 Pr1 C4 88.54(10) . 2_676 ?
O3 Pr1 C4 25.34(9) 2_676 2_676 ?
O7 Pr1 C4 94.68(10) . 2_676 ?
O8 Pr1 C4 90.52(10) . 2_676 ?
C1 Pr1 C4 173.01(11) . 2_676 ?
O7 Pr2 O10 80.62(9) 1_545 1_535 ?
O7 Pr2 O11 84.88(9) 1_545 . ?
O10 Pr2 O11 162.34(9) 1_535 . ?
O7 Pr2 O8 70.39(10) 1_545 1_545 ?
O10 Pr2 O8 84.45(9) 1_535 1_545 ?
O11 Pr2 O8 81.22(9) . 1_545 ?
O7 Pr2 O9 77.30(10) 1_545 2_675 ?
O10 Pr2 O9 112.03(8) 1_535 2_675 ?
O11 Pr2 O9 74.11(8) . 2_675 ?
O8 Pr2 O9 140.73(9) 1_545 2_675 ?
O7 Pr2 O12 139.60(10) 1_545 2 ?
O10 Pr2 O12 74.37(8) 1_535 2 ?
O11 Pr2 O12 111.70(8) . 2 ?
O8 Pr2 O12 75.98(9) 1_545 2 ?
O9 Pr2 O12 141.65(10) 2_675 2 ?
O7 Pr2 O2W 145.39(11) 1_545 . ?
O10 Pr2 O2W 98.65(11) 1_535 . ?
O11 Pr2 O2W 99.00(11) . . ?
O8 Pr2 O2W 144.21(11) 1_545 . ?
O9 Pr2 O2W 70.92(11) 2_675 . ?
O12 Pr2 O2W 70.73(11) 2 . ?
O7 Pr2 O10 80.43(9) 1_545 2_675 ?
O10 Pr2 O10 63.35(10) 1_535 2_675 ?
O11 Pr2 O10 124.02(8) . 2_675 ?
O8 Pr2 O10 139.67(9) 1_545 2_675 ?
O9 Pr2 O10 50.01(8) 2_675 2_675 ?
O12 Pr2 O10 114.22(8) 2 2_675 ?
O2W Pr2 O10 68.86(10) . 2_675 ?
O7 Pr2 O11 138.68(9) 1_545 2 ?
O10 Pr2 O11 124.14(8) 1_535 2 ?
O11 Pr2 O11 62.97(10) . 2 ?
O8 Pr2 O11 79.15(9) 1_545 2 ?
O9 Pr2 O11 114.22(9) 2_675 2 ?
O12 Pr2 O11 49.92(8) 2 2 ?
O2W Pr2 O11 69.61(10) . 2 ?
O10 Pr2 O11 138.47(8) 2_675 2 ?
O7 Pr2 C18 147.26(10) 1_545 2 ?
O10 Pr2 C18 98.78(9) 1_535 2 ?
O11 Pr2 C18 88.00(9) . 2 ?
O8 Pr2 C18 76.94(10) 1_545 2 ?
O9 Pr2 C18 130.94(10) 2_675 2 ?
O12 Pr2 C18 24.44(9) 2 2 ?
O2W Pr2 C18 67.32(11) . 2 ?
O10 Pr2 C18 128.84(9) 2_675 2 ?
O11 Pr2 C18 25.51(9) 2 2 ?
O7 Pr2 C12 78.38(10) 1_545 2_675 ?
O10 Pr2 C12 88.40(9) 1_535 2_675 ?
O11 Pr2 C12 98.53(9) . 2_675 ?
O8 Pr2 C12 148.69(10) 1_545 2_675 ?
O9 Pr2 C12 24.43(9) 2_675 2_675 ?
O12 Pr2 C12 130.98(10) 2 2_675 ?
O2W Pr2 C12 67.02(11) . 2_675 ?
O10 Pr2 C12 25.60(9) 2_675 2_675 ?
O11 Pr2 C12 128.83(9) 2 2_675 ?
C18 Pr2 C12 134.34(10) 2 2_675 ?
C1 O1 Pr1 95.9(2) . . ?
C1 O2 Pr1 92.9(2) . . ?
C4 O3 Pr1 150.9(3) . . ?
C4 O3 Pr1 92.0(2) . 2_676 ?
Pr1 O3 Pr1 116.73(10) . 2_676 ?
C4 O4 Pr1 97.8(2) . 2_676 ?
C7 O5 Pr1 106.1(3) . . ?
C13 O6 Pr1 105.1(2) . . ?
C7 O7 Pr2 157.2(3) . 1_565 ?
C7 O7 Pr1 86.8(2) . . ?
Pr2 O7 Pr1 115.26(11) 1_565 . ?
C13 O8 Pr2 158.4(3) . 1_565 ?
C13 O8 Pr1 87.6(2) . . ?
Pr2 O8 Pr1 113.95(10) 1_565 . ?
C12 O9 Pr2 98.5(2) . 2_675 ?
C12 O10 Pr2 148.9(2) . 1_575 ?
C12 O10 Pr2 91.9(2) . 2_675 ?
Pr2 O10 Pr2 116.65(10) 1_575 2_675 ?
C18 O11 Pr2 149.0(2) . . ?
C18 O11 Pr2 91.7(2) . 2 ?
Pr2 O11 Pr2 117.03(10) . 2 ?
C18 O12 Pr2 98.4(2) . 2 ?
O1 C1 O2 120.1(3) . . ?
O1 C1 C2 120.1(4) . . ?
O2 C1 C2 119.8(4) . . ?
O1 C1 Pr1 58.8(2) . . ?
O2 C1 Pr1 61.3(2) . . ?
C2 C1 Pr1 178.6(3) . . ?
C1 C2 C3 115.5(4) . . ?
C2 C3 C3 112.3(5) . 2_586 ?
O4 C4 O3 119.7(3) . . ?
O4 C4 C5 120.5(4) . . ?
O3 C4 C5 119.8(4) . . ?
O4 C4 Pr1 57.21(19) . 2_676 ?
O3 C4 Pr1 62.6(2) . 2_676 ?
C5 C4 Pr1 175.6(3) . 2_676 ?
C4 C5 C6 112.3(4) . . ?
C6 C6 C5 113.2(5) 2_576 . ?
O5 C7 O7 118.8(4) . . ?
O5 C7 C8 118.0(4) . . ?
O7 C7 C8 123.2(4) . . ?
O5 C7 Pr1 50.8(2) . . ?
O7 C7 Pr1 68.8(2) . . ?
C8 C7 Pr1 164.6(3) . . ?
C9 C8 C7 112.7(4) . . ?
C8 C9 C10 115.3(4) . . ?
C9 C10 C11 111.9(3) . . ?
C12 C11 C10 115.5(3) . . ?
O9 C12 O10 119.5(3) . . ?
O9 C12 C11 121.4(3) . . ?
O10 C12 C11 119.0(3) . . ?
O9 C12 Pr2 57.09(19) . 2_675 ?
O10 C12 Pr2 62.51(19) . 2_675 ?
C11 C12 Pr2 178.0(3) . 2_675 ?
O8 C13 O6 119.5(4) . . ?
O8 C13 C14 123.6(4) . . ?
O6 C13 C14 116.8(4) . . ?
O8 C13 Pr1 68.3(2) . . ?
O6 C13 Pr1 51.4(2) . . ?
C14 C13 Pr1 166.8(3) . . ?
C13 C14 C15 112.5(4) . . ?
C14 C15 C16 113.6(4) . . ?
C17 C16 C15 111.3(3) . . ?
C18 C17 C16 114.8(3) . . ?
O12 C18 O11 119.9(3) . . ?
O12 C18 C17 120.9(3) . . ?
O11 C18 C17 119.2(3) . . ?
O12 C18 Pr2 57.21(19) . 2 ?
O11 C18 Pr2 62.74(19) . 2 ?
C17 C18 Pr2 177.3(3) . 2 ?
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 O5 2.458(3) . ?
Pr1 O6 2.478(3) . ?
Pr1 O1 2.506(3) . ?
Pr1 O1W 2.512(3) . ?
Pr1 O4 2.516(3) 2_676 ?
Pr1 O2 2.561(3) . ?
Pr1 O3 2.595(3) . ?
Pr1 O3 2.635(3) 2_676 ?
Pr1 O7 2.843(3) . ?
Pr1 O8 2.847(3) . ?
Pr1 C1 2.915(4) . ?
Pr1 C4 2.966(4) 2_676 ?
Pr2 O7 2.465(3) 1_545 ?
Pr2 O10 2.486(2) 1_535 ?
Pr2 O11 2.489(2) . ?
Pr2 O8 2.500(3) 1_545 ?
Pr2 O9 2.530(3) 2_675 ?
Pr2 O12 2.530(3) 2 ?
Pr2 O2W 2.546(3) . ?
Pr2 O10 2.646(3) 2_675 ?
Pr2 O11 2.649(3) 2 ?
Pr2 C18 2.978(4) 2 ?
Pr2 C12 2.981(4) 2_675 ?
O1 C1 1.255(5) . ?
O2 C1 1.272(5) . ?
O3 C4 1.270(5) . ?
O3 Pr1 2.635(3) 2_676 ?
O4 C4 1.264(5) . ?
O4 Pr1 2.516(3) 2_676 ?
O5 C7 1.242(5) . ?
O6 C13 1.266(5) . ?
O7 C7 1.260(5) . ?
O7 Pr2 2.465(3) 1_565 ?
O8 C13 1.251(5) . ?
O8 Pr2 2.500(3) 1_565 ?
O9 C12 1.247(5) . ?
O9 Pr2 2.530(3) 2_675 ?
O10 C12 1.289(4) . ?
O10 Pr2 2.486(2) 1_575 ?
O10 Pr2 2.646(3) 2_675 ?
O11 C18 1.283(4) . ?
O11 Pr2 2.649(3) 2 ?
O12 C18 1.245(4) . ?
O12 Pr2 2.530(3) 2 ?
C1 C2 1.507(6) . ?
C2 C3 1.511(6) . ?
C3 C3 1.520(8) 2_586 ?
C4 C5 1.493(5) . ?
C4 Pr1 2.966(4) 2_676 ?
C5 C6 1.515(6) . ?
C6 C6 1.514(9) 2_576 ?
C7 C8 1.502(6) . ?
C8 C9 1.500(6) . ?
C9 C10 1.516(6) . ?
C10 C11 1.522(5) . ?
C11 C12 1.496(5) . ?
C12 Pr2 2.981(4) 2_675 ?
C13 C14 1.503(5) . ?
C14 C15 1.505(6) . ?
C15 C16 1.535(6) . ?
C16 C17 1.522(5) . ?
C17 C18 1.503(5) . ?
C18 Pr2 2.978(4) 2 ?
