#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/43/2214349.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_2214349
loop_
_publ_author_name
'Yu, Miao'
'Liu, Shu-Xia'
'Xie, Lin-Hua'
'Cao, Rui-Ge'
'Ren, Yuan-Hang'
_publ_section_title
Poly[tetraaquabis(μ₄-cyclohexane-1,4-dicarboxylato-κ⁶O:O,O':O'':O'',O''')hemi(μ₂-cyclohexane-1,4-dicarboxylato-κ²O:O')hemi(μ₂-cyclohexane-1,4-dicarboxylato-κ⁴O,O':O'',O''')dipraseodymium(III)]
_journal_coeditor_code           NG2275
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1889
_journal_page_last               m1890
_journal_paper_doi               10.1107/S1600536807028437
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr2 (C8 H10 O4)3 (H2 O)4]'
_chemical_formula_moiety         'C24 H38 O16 Pr2'
_chemical_formula_sum            'C24 H38 O16 Pr2'
_chemical_formula_weight         864.36
_chemical_name_systematic
;
Poly[tetraaquabis(μ₄-cyclohexane-1,4-dicarboxylato-
κ⁶O:O,O':O'':O'',O''')hemi(μ₂-cyclohexane-
1,4-dicarboxylato-κ²O:O')hemi(μ₂-cyclohexane-1,4-dicarboxylato-
κ⁴O,O':O'',O''')dipraseodymium(III)]
;
_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                94.794(18)
_cell_angle_beta                 115.82(3)
_cell_angle_gamma                101.128(12)
_cell_formula_units_Z            2
_cell_length_a                   11.439(2)
_cell_length_b                   11.964(2)
_cell_length_c                   12.343(3)
_cell_measurement_reflns_used    776
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     1464.9(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1998)
;
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.897
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0244
_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)+(0.0084P)²+2.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                4548
_reflns_number_total             5116
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2275.cif
_cod_data_source_block           I
_cod_database_code               2214349
_cod_database_fobs_code          2214349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
Pr Pr1 0.488253(18) 0.430131(16) 0.319055(17) 0.01375(6) Uani d . 1
Pr Pr2 0.462496(17) 0.167914(16) 0.025852(16) 0.01346(6) Uani d . 1
C C1 0.7123(3) 0.4174(3) 0.2526(3) 0.0201(8) Uani d . 1
C C2 0.8420(3) 0.4200(3) 0.2469(3) 0.0226(8) Uani d . 1
H H2 0.8221 0.3692 0.1712 0.027 Uiso calc R 1
C C3 0.9097(4) 0.5418(4) 0.2471(4) 0.0360(11) Uani d . 1
H H3A 0.9243 0.5936 0.3190 0.043 Uiso calc R 1
H H3B 0.8515 0.5679 0.1752 0.043 Uiso calc R 1
C C4 0.9352(4) 0.3750(3) 0.3572(4) 0.0244(8) Uani d . 1
H H4A 0.9435 0.4176 0.4317 0.029 Uiso calc R 1
H H4B 0.8945 0.2939 0.3502 0.029 Uiso calc R 1
C C5 1.0442(4) 0.5469(4) 0.2471(4) 0.0404(12) Uani d . 1
H H5A 1.0292 0.4975 0.1733 0.048 Uiso calc R 1
H H5B 1.0847 0.6257 0.2464 0.048 Uiso calc R 1
C C6 1.0758(4) 0.3865(3) 0.3678(4) 0.0226(8) Uani d . 1
H H6A 1.1335 0.3688 0.4458 0.027 Uiso calc R 1
H H6B 1.0700 0.3301 0.3033 0.027 Uiso calc R 1
C C7 1.1394(3) 0.5078(3) 0.3584(3) 0.0191(8) Uani d . 1
H H7 1.1609 0.5625 0.4321 0.023 Uiso calc R 1
C C8 1.2686(3) 0.5033(3) 0.3541(3) 0.0169(7) Uani d . 1
C C9 0.2286(4) 0.2082(3) 0.0562(3) 0.0201(8) Uani d . 1
C C10 0.0992(3) 0.2270(3) 0.0508(4) 0.0222(8) Uani d . 1
H H10 0.1172 0.3063 0.0929 0.027 Uiso calc R 1
C C11 0.0512(3) 0.1417(3) 0.1181(3) 0.0206(8) Uani d . 1
H H11A 0.0498 0.0640 0.0873 0.025 Uiso calc R 1
H H11B 0.1145 0.1614 0.2048 0.025 Uiso calc R 1
C C12 -0.0075(4) 0.2124(4) -0.0817(4) 0.0287(9) Uani d . 1
H H12A -0.0206 0.1365 -0.1262 0.034 Uiso calc R 1
H H12B 0.0233 0.2705 -0.1203 0.034 Uiso calc R 1
C C13 -0.0887(3) 0.1431(3) 0.1022(3) 0.0226(8) Uani d . 1
H H13A -0.0829 0.2152 0.1489 0.027 Uiso calc R 1
H H13B -0.1196 0.0798 0.1354 0.027 Uiso calc R 1
C C14 -0.1411(4) 0.2248(4) -0.0888(4) 0.0282(9) Uani d . 1
H H14A -0.1291 0.3010 -0.0455 0.034 Uiso calc R 1
H H14B -0.2066 0.2169 -0.1738 0.034 Uiso calc R 1
C C15 -0.1914(3) 0.1317(3) -0.0317(3) 0.0170(7) Uani d . 1
H H15 -0.2029 0.0556 -0.0767 0.020 Uiso calc R 1
C C16 -0.3234(3) 0.1365(3) -0.0334(3) 0.0175(8) Uani d . 1
C C17 0.4813(4) 0.2186(3) 0.4184(3) 0.0242(9) Uani d . 1
C C18 0.4814(5) 0.1149(3) 0.4800(4) 0.0323(10) Uani d . 1
H H18 0.4469 0.1289 0.5387 0.039 Uiso calc R 1
C C19 0.6205(5) 0.0967(4) 0.5510(4) 0.0467(12) Uani d . 1
H H19A 0.6786 0.1656 0.6125 0.056 Uiso calc R 1
H H19B 0.6582 0.0841 0.4957 0.056 Uiso calc R 1
C C20 0.3862(5) 0.0083(4) 0.3863(4) 0.0440(12) Uani d . 1
H H20A 0.4165 -0.0071 0.3257 0.053 Uiso calc R 1
H H20B 0.2973 0.0213 0.3445 0.053 Uiso calc R 1
C C21 0.2456(4) 0.1272(3) -0.2847(3) 0.0220(8) Uani d . 1
C C22 0.1333(4) 0.0380(3) -0.3917(3) 0.0273(9) Uani d . 1
H H22 0.1574 -0.0363 -0.3880 0.033 Uiso calc R 1
C C23 0.0041(5) 0.0232(5) -0.3810(4) 0.0489(13) Uani d . 1
H H23A -0.0200 0.0966 -0.3819 0.059 Uiso calc R 1
H H23B 0.0181 0.0004 -0.3035 0.059 Uiso calc R 1
C C24 0.1101(5) 0.0684(5) -0.5141(4) 0.0491(13) Uani d . 1
H H24A 0.1917 0.0748 -0.5222 0.059 Uiso calc R 1
H H24B 0.0887 0.1430 -0.5187 0.059 Uiso calc R 1
O O1 0.6014(2) 0.3505(2) 0.1740(2) 0.0260(6) Uani d . 1
O O2 0.7147(3) 0.4855(2) 0.3370(3) 0.0353(7) Uani d . 1
O O3 0.2670(2) 0.4772(2) 0.2521(2) 0.0271(6) Uani d . 1
O O4 0.6233(2) 0.4813(2) 0.5478(2) 0.0222(6) Uani d . 1
O O5 0.3421(2) 0.2627(2) 0.1422(2) 0.0251(6) Uani d . 1
O O6 0.2228(3) 0.1361(2) -0.0272(3) 0.0350(7) Uani d . 1
O O7 0.3943(2) -0.0465(2) 0.0225(2) 0.0223(6) Uani d . 1
O O8 0.6411(3) 0.2292(2) -0.0383(2) 0.0250(6) Uani d . 1
O O9 0.5688(3) 0.2502(2) 0.3825(3) 0.0291(6) Uani d . 1
O O10 0.3942(3) 0.2739(2) 0.4051(2) 0.0242(6) Uani d . 1
O O11 0.3319(3) 0.0925(2) -0.1981(2) 0.0242(6) Uani d . 1
O O12 0.2456(3) 0.2317(2) -0.2863(2) 0.0333(7) Uani d . 1
O O1W 0.5733(3) 0.6472(2) 0.3677(2) 0.0289(6) Uani d . 1
H H1W 0.5998 0.6778 0.4418 0.035 Uiso d R 1
H H2W 0.6316 0.6758 0.3456 0.035 Uiso d R 1
O O2W 0.4036(3) 0.5128(2) 0.1098(2) 0.0301(6) Uani d . 1
H H3W 0.4583 0.5631 0.0980 0.036 Uiso d R 1
H H4W 0.3428 0.5457 0.1062 0.036 Uiso d R 1
O O3W 0.6203(3) 0.1250(2) 0.2213(2) 0.0406(8) Uani d . 1
H H5W 0.6340 0.1582 0.2909 0.049 Uiso d R 1
H H6W 0.6368 0.0589 0.2269 0.049 Uiso d R 1
O O4W 0.4041(3) 0.3423(2) -0.0683(2) 0.0238(6) Uani d . 1
H H7W 0.3485 0.3204 -0.1440 0.029 Uiso d R 1
H H8W 0.3895 0.3857 -0.0200 0.029 Uiso d R 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'
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
O2 Pr1 O3 . . 146.79(10)
O2 Pr1 O4 . . 80.40(9)
O3 Pr1 O4 . . 110.50(8)
O2 Pr1 O1W . . 70.10(9)
O3 Pr1 O1W . . 82.36(9)
O4 Pr1 O1W . . 74.75(9)
O2 Pr1 O10 . . 128.45(10)
O3 Pr1 O10 . . 84.50(9)
O4 Pr1 O10 . . 72.71(9)
O1W Pr1 O10 . . 137.74(8)
O2 Pr1 O5 . . 110.28(8)
O3 Pr1 O5 . . 80.23(9)
O4 Pr1 O5 . . 143.25(8)
O1W Pr1 O5 . . 141.92(9)
O10 Pr1 O5 . . 73.60(8)
O2 Pr1 O9 . . 79.70(10)
O3 Pr1 O9 . . 132.96(9)
O4 Pr1 O9 . . 74.98(9)
O1W Pr1 O9 . . 140.08(10)
O10 Pr1 O9 . . 51.45(8)
O5 Pr1 O9 . . 72.78(9)
O2 Pr1 O2W . . 87.07(10)
O3 Pr1 O2W . . 65.97(9)
O4 Pr1 O2W . . 145.39(8)
O1W Pr1 O2W . . 70.65(9)
O10 Pr1 O2W . . 137.12(9)
O5 Pr1 O2W . . 71.35(9)
O9 Pr1 O2W . . 134.29(8)
O2 Pr1 O4 . 2_666 131.45(8)
O3 Pr1 O4 . 2_666 49.08(8)
O4 Pr1 O4 . 2_666 61.45(9)
O1W Pr1 O4 . 2_666 71.63(8)
O10 Pr1 O4 . 2_666 69.45(8)
O5 Pr1 O4 . 2_666 118.26(8)
O9 Pr1 O4 . 2_666 114.39(8)
O2W Pr1 O4 . 2_666 107.14(8)
O2 Pr1 O1 . . 47.90(8)
O3 Pr1 O1 . . 128.93(8)
O4 Pr1 O1 . . 120.33(8)
O1W Pr1 O1 . . 105.56(8)
O10 Pr1 O1 . . 113.86(8)
O5 Pr1 O1 . . 62.49(8)
O9 Pr1 O1 . . 69.17(8)
O2W Pr1 O1 . . 69.60(8)
O4 Pr1 O1 2_666 . 176.43(7)
O6 Pr2 O1 . . 112.17(9)
O6 Pr2 O3W . . 119.77(11)
O1 Pr2 O3W . . 70.03(10)
O6 Pr2 O11 . . 72.91(9)
O1 Pr2 O11 . . 140.80(9)
O3W Pr2 O11 . . 143.49(8)
O6 Pr2 O8 . . 146.90(10)
O1 Pr2 O8 . . 78.18(9)
O3W Pr2 O8 . . 93.32(10)
O11 Pr2 O8 . . 79.83(9)
O6 Pr2 O7 . . 77.83(9)
O1 Pr2 O7 . . 139.66(9)
O3W Pr2 O7 . . 71.37(9)
O11 Pr2 O7 . . 79.35(9)
O8 Pr2 O7 . . 115.48(8)
O6 Pr2 O4W . . 77.50(9)
O1 Pr2 O4W . . 69.00(9)
O3W Pr2 O4W . . 139.02(9)
O11 Pr2 O4W . . 74.81(8)
O8 Pr2 O4W . . 77.52(8)
O7 Pr2 O4W . . 148.44(8)
O6 Pr2 O7 . 2_655 135.00(8)
O1 Pr2 O7 . 2_655 112.57(8)
O3W Pr2 O7 . 2_655 72.41(9)
O11 Pr2 O7 . 2_655 75.79(8)
O8 Pr2 O7 . 2_655 50.64(8)
O7 Pr2 O7 . 2_655 65.17(9)
O4W Pr2 O7 . 2_655 123.70(8)
O6 Pr2 O5 . . 49.44(8)
O1 Pr2 O5 . . 65.04(8)
O3W Pr2 O5 . . 89.86(9)
O11 Pr2 O5 . . 118.55(8)
O8 Pr2 O5 . . 139.43(8)
O7 Pr2 O5 . . 103.84(8)
O4W Pr2 O5 . . 73.90(8)
O7 Pr2 O5 2_655 . 161.22(8)
O2 C1 O1 . . 119.1(3)
O2 C1 C2 . . 118.7(3)
O1 C1 C2 . . 122.2(3)
C1 C2 C3 . . 110.6(3)
C1 C2 C4 . . 109.2(3)
C3 C2 C4 . . 110.2(3)
C1 C2 H2 . . 108.9
C3 C2 H2 . . 108.9
C4 C2 H2 . . 108.9
C2 C3 C5 . . 111.3(3)
C2 C3 H3A . . 109.4
C5 C3 H3A . . 109.4
C2 C3 H3B . . 109.4
C5 C3 H3B . . 109.4
H3A C3 H3B . . 108.0
C6 C4 C2 . . 113.3(3)
C6 C4 H4A . . 108.9
C2 C4 H4A . . 108.9
C6 C4 H4B . . 108.9
C2 C4 H4B . . 108.9
H4A C4 H4B . . 107.7
C7 C5 C3 . . 111.4(3)
C7 C5 H5A . . 109.3
C3 C5 H5A . . 109.3
C7 C5 H5B . . 109.3
C3 C5 H5B . . 109.3
H5A C5 H5B . . 108.0
C7 C6 C4 . . 112.8(3)
C7 C6 H6A . . 109.0
C4 C6 H6A . . 109.0
C7 C6 H6B . . 109.0
C4 C6 H6B . . 109.0
H6A C6 H6B . . 107.8
C8 C7 C5 . . 111.8(3)
C8 C7 C6 . . 107.4(3)
C5 C7 C6 . . 111.2(3)
C8 C7 H7 . . 108.8
C5 C7 H7 . . 108.8
C6 C7 H7 . . 108.8
O3 C8 O4 1_655 2_766 119.7(3)
O3 C8 C7 1_655 . 119.7(3)
O4 C8 C7 2_766 . 120.5(3)
O6 C9 O5 . . 119.1(3)
O6 C9 C10 . . 119.0(3)
O5 C9 C10 . . 121.9(3)
C9 C10 C12 . . 110.8(3)
C9 C10 C11 . . 109.0(3)
C12 C10 C11 . . 111.2(3)
C9 C10 H10 . . 108.6
C12 C10 H10 . . 108.6
C11 C10 H10 . . 108.6
C13 C11 C10 . . 112.6(3)
C13 C11 H11A . . 109.1
C10 C11 H11A . . 109.1
C13 C11 H11B . . 109.1
C10 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
C10 C12 C14 . . 111.4(3)
C10 C12 H12A . . 109.3
C14 C12 H12A . . 109.3
C10 C12 H12B . . 109.3
C14 C12 H12B . . 109.3
H12A C12 H12B . . 108.0
C11 C13 C15 . . 112.9(3)
C11 C13 H13A . . 109.0
C15 C13 H13A . . 109.0
C11 C13 H13B . . 109.0
C15 C13 H13B . . 109.0
H13A C13 H13B . . 107.8
C15 C14 C12 . . 109.3(3)
C15 C14 H14A . . 109.8
C12 C14 H14A . . 109.8
C15 C14 H14B . . 109.8
C12 C14 H14B . . 109.8
H14A C14 H14B . . 108.3
C16 C15 C14 . . 113.7(3)
C16 C15 C13 . . 107.2(3)
C14 C15 C13 . . 110.2(3)
C16 C15 H15 . . 108.5
C14 C15 H15 . . 108.5
C13 C15 H15 . . 108.5
O8 C16 O7 1_455 2 120.1(3)
O8 C16 C15 1_455 . 120.7(3)
O7 C16 C15 2 . 119.1(3)
O10 C17 O9 . . 120.9(3)
O10 C17 C18 . . 118.7(3)
O9 C17 C18 . . 120.4(4)
C20 C18 C17 . . 109.7(3)
C20 C18 C19 . . 111.4(4)
C17 C18 C19 . . 113.1(4)
C20 C18 H18 . . 107.5
C17 C18 H18 . . 107.5
C19 C18 H18 . . 107.5
C18 C19 C20 . 2_656 110.5(4)
C18 C19 H19A . . 109.6
C20 C19 H19A 2_656 . 109.6
C18 C19 H19B . . 109.6
C20 C19 H19B 2_656 . 109.6
H19A C19 H19B . . 108.1
C18 C20 C19 . 2_656 110.2(4)
C18 C20 H20A . . 109.6
C19 C20 H20A 2_656 . 109.6
C18 C20 H20B . . 109.6
C19 C20 H20B 2_656 . 109.6
H20A C20 H20B . . 108.1
O12 C21 O11 . . 123.8(3)
O12 C21 C22 . . 117.4(3)
O11 C21 C22 . . 118.7(3)
C24 C22 C21 . . 113.1(4)
C24 C22 C23 . . 109.5(3)
C21 C22 C23 . . 109.8(3)
C24 C22 H22 . . 108.1
C21 C22 H22 . . 108.1
C23 C22 H22 . . 108.1
C22 C23 C24 . 2_554 111.1(4)
C22 C23 H23A . . 109.4
C24 C23 H23A 2_554 . 109.4
C22 C23 H23B . . 109.4
C24 C23 H23B 2_554 . 109.4
H23A C23 H23B . . 108.0
C22 C24 C23 . 2_554 111.3(4)
C22 C24 H24A . . 109.4
C23 C24 H24A 2_554 . 109.4
C22 C24 H24B . . 109.4
C23 C24 H24B 2_554 . 109.4
H24A C24 H24B . . 108.0
C1 O1 Pr2 . . 152.8(2)
C1 O1 Pr1 . . 87.1(2)
Pr2 O1 Pr1 . . 114.27(9)
C1 O2 Pr1 . . 105.5(2)
C8 O3 Pr1 1_455 . 100.9(2)
C8 O4 Pr1 2_766 . 152.0(2)
C8 O4 Pr1 2_766 2_666 89.1(2)
Pr1 O4 Pr1 . 2_666 118.55(9)
C9 O5 Pr1 . . 150.7(2)
C9 O5 Pr2 . . 89.8(2)
Pr1 O5 Pr2 . . 116.90(9)
C9 O6 Pr2 . . 101.3(2)
C16 O7 Pr2 2 . 153.8(2)
C16 O7 Pr2 2 2_655 91.35(19)
Pr2 O7 Pr2 . 2_655 114.83(9)
C16 O8 Pr2 1_655 . 96.6(2)
C17 O9 Pr1 . . 92.8(2)
C17 O10 Pr1 . . 94.7(2)
C21 O11 Pr2 . . 132.8(2)
Pr1 O1W H1W . . 114.7
Pr1 O1W H2W . . 116.7
H1W O1W H2W . . 109.1
Pr1 O2W H3W . . 120.1
Pr1 O2W H4W . . 107.1
H3W O2W H4W . . 104.8
Pr2 O3W H5W . . 123.1
Pr2 O3W H6W . . 122.1
H5W O3W H6W . . 109.1
Pr2 O4W H7W . . 109.8
Pr2 O4W H8W . . 108.2
H7W O4W H8W . . 121.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pr1 O2 . 2.451(3)
Pr1 O3 . 2.493(2)
Pr1 O4 . 2.506(3)
Pr1 O1W . 2.511(3)
Pr1 O10 . 2.516(3)
Pr1 O5 . 2.524(3)
Pr1 O9 . 2.552(3)
Pr1 O2W . 2.684(3)
Pr1 O4 2_666 2.740(2)
Pr1 O1 . 2.828(3)
Pr2 O6 . 2.466(3)
Pr2 O1 . 2.471(3)
Pr2 O3W . 2.472(3)
Pr2 O11 . 2.481(3)
Pr2 O8 . 2.503(2)
Pr2 O7 . 2.525(3)
Pr2 O4W . 2.533(2)
Pr2 O7 2_655 2.602(2)
Pr2 O5 . 2.702(2)
C1 O2 . 1.255(4)
C1 O1 . 1.263(4)
C1 C2 . 1.510(5)
C2 C3 . 1.511(6)
C2 C4 . 1.537(5)
C2 H2 . 0.9800
C3 C5 . 1.527(5)
C3 H3A . 0.9700
C3 H3B . 0.9700
C4 C6 . 1.534(5)
C4 H4A . 0.9700
C4 H4B . 0.9700
C5 C7 . 1.514(5)
C5 H5A . 0.9700
C5 H5B . 0.9700
C6 C7 . 1.530(5)
C6 H6A . 0.9700
C6 H6B . 0.9700
C7 C8 . 1.513(4)
C7 H7 . 0.9800
C8 O3 1_655 1.262(4)
C8 O4 2_766 1.264(4)
C9 O6 . 1.257(4)
C9 O5 . 1.263(4)
C9 C10 . 1.513(5)
C10 C12 . 1.525(5)
C10 C11 . 1.535(5)
C10 H10 . 0.9800
C11 C13 . 1.528(5)
C11 H11A . 0.9700
C11 H11B . 0.9700
C12 C14 . 1.529(5)
C12 H12A . 0.9700
C12 H12B . 0.9700
C13 C15 . 1.530(5)
C13 H13A . 0.9700
C13 H13B . 0.9700
C14 C15 . 1.519(5)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C16 . 1.513(4)
C15 H15 . 0.9800
C16 O8 1_455 1.250(4)
C16 O7 2 1.271(4)
C17 O10 . 1.261(4)
C17 O9 . 1.269(5)
C17 C18 . 1.507(5)
C18 C20 . 1.507(6)
C18 C19 . 1.516(6)
C18 H18 . 0.9800
C19 C20 2_656 1.535(6)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 C19 2_656 1.535(6)
C20 H20A . 0.9700
C20 H20B . 0.9700
C21 O12 . 1.252(4)
C21 O11 . 1.266(4)
C21 C22 . 1.513(5)
C22 C24 . 1.505(6)
C22 C23 . 1.519(6)
C22 H22 . 0.9800
C23 C24 2_554 1.523(6)
C23 H23A . 0.9700
C23 H23B . 0.9700
C24 C23 2_554 1.523(6)
C24 H24A . 0.9700
C24 H24B . 0.9700
O1W H1W . 0.8500
O1W H2W . 0.8500
O2W H3W . 0.8499
O2W H4W . 0.8501
O3W H5W . 0.8499
O3W H6W . 0.8500
O4W H7W . 0.8500
O4W H8W . 0.8500
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
O1W H2W O12 2_665 0.85 2.04 2.882(4) 169.6
O1W H1W O10 2_666 0.85 1.90 2.720(4) 163.2
O2W H3W O4W 2_665 0.85 1.94 2.786(4) 170.8
O3W H5W O9 . 0.85 1.97 2.722(4) 146.7
O3W H6W O11 2_655 0.85 1.95 2.777(4) 165.7
O4W H7W O12 . 0.85 1.73 2.551(4) 160.7
O4W H8W O2W . 0.85 2.04 2.874(4) 165.4
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_4
_geom_torsion
O2 C1 C2 C3 . . -53.6(5)
O1 C1 C2 C3 . . 125.1(4)
O2 C1 C2 C4 . . 67.8(4)
O1 C1 C2 C4 . . -113.5(4)
C1 C2 C3 C5 . . 177.5(3)
C4 C2 C3 C5 . . 56.6(5)
C1 C2 C4 C6 . . -173.7(3)
C3 C2 C4 C6 . . -52.0(4)
C2 C3 C5 C7 . . -59.6(5)
C2 C4 C6 C7 . . 49.4(4)
C3 C5 C7 C8 . . 175.4(4)
C3 C5 C7 C6 . . 55.4(5)
C4 C6 C7 C8 . . -173.0(3)
C4 C6 C7 C5 . . -50.4(4)
C5 C7 C8 O3 . 1_655 -32.6(5)
C6 C7 C8 O3 . 1_655 89.6(4)
C5 C7 C8 O4 . 2_766 151.6(4)
C6 C7 C8 O4 . 2_766 -86.2(4)
O6 C9 C10 C12 . . -33.1(5)
O5 C9 C10 C12 . . 147.0(4)
O6 C9 C10 C11 . . 89.6(4)
O5 C9 C10 C11 . . -90.3(4)
C9 C10 C11 C13 . . -172.1(3)
C12 C10 C11 C13 . . -49.7(4)
C9 C10 C12 C14 . . 177.0(3)
C11 C10 C12 C14 . . 55.5(4)
C10 C11 C13 C15 . . 49.9(4)
C10 C12 C14 C15 . . -60.7(4)
C12 C14 C15 C16 . . 179.7(3)
C12 C14 C15 C13 . . 59.3(4)
C11 C13 C15 C16 . . -179.0(3)
C11 C13 C15 C14 . . -54.8(4)
C14 C15 C16 O8 . 1_455 -24.5(5)
C13 C15 C16 O8 . 1_455 97.6(4)
C14 C15 C16 O7 . 2 159.5(3)
C13 C15 C16 O7 . 2 -78.4(4)
O10 C17 C18 C20 . . 86.4(5)
O9 C17 C18 C20 . . -94.6(5)
O10 C17 C18 C19 . . -148.6(4)
O9 C17 C18 C19 . . 30.3(5)
C20 C18 C19 C20 . 2_656 -57.2(6)
C17 C18 C19 C20 . 2_656 178.8(4)
C17 C18 C20 C19 . 2_656 -177.0(4)
C19 C18 C20 C19 . 2_656 57.1(6)
O12 C21 C22 C24 . . 47.3(5)
O11 C21 C22 C24 . . -134.1(4)
O12 C21 C22 C23 . . -75.4(5)
O11 C21 C22 C23 . . 103.3(4)
C24 C22 C23 C24 . 2_554 56.7(6)
C21 C22 C23 C24 . 2_554 -178.6(4)
C21 C22 C24 C23 . 2_554 -179.6(4)
C23 C22 C24 C23 . 2_554 -56.8(6)
O2 C1 O1 Pr2 . . -149.7(4)
C2 C1 O1 Pr2 . . 31.5(8)
O2 C1 O1 Pr1 . . -6.6(3)
C2 C1 O1 Pr1 . . 174.7(3)
O6 Pr2 O1 C1 . . 162.9(5)
O3W Pr2 O1 C1 . . 47.9(5)
O11 Pr2 O1 C1 . . -107.3(5)
O8 Pr2 O1 C1 . . -50.1(5)
O7 Pr2 O1 C1 . . 65.5(6)
O4W Pr2 O1 C1 . . -131.1(6)
O7 Pr2 O1 C1 2_655 . -12.2(6)
O5 Pr2 O1 C1 . . 147.4(6)
O6 Pr2 O1 Pr1 . . 23.94(14)
O3W Pr2 O1 Pr1 . . -91.06(12)
O11 Pr2 O1 Pr1 . . 113.79(13)
O8 Pr2 O1 Pr1 . . 170.96(12)
O7 Pr2 O1 Pr1 . . -73.42(15)
O4W Pr2 O1 Pr1 . . 89.94(11)
O7 Pr2 O1 Pr1 2_655 . -151.11(9)
O5 Pr2 O1 Pr1 . . 8.51(8)
O2 Pr1 O1 C1 . . 4.0(2)
O3 Pr1 O1 C1 . . 140.0(2)
O1W Pr1 O1 C1 . . 47.3(2)
O10 Pr1 O1 C1 . . -117.1(2)
O5 Pr1 O1 C1 . . -171.8(2)
O9 Pr1 O1 C1 . . -91.0(2)
O2W Pr1 O1 C1 . . 109.2(2)
O2 Pr1 O1 Pr2 . . 166.46(18)
O3 Pr1 O1 Pr2 . . -57.52(15)
O1W Pr1 O1 Pr2 . . -150.25(11)
O10 Pr1 O1 Pr2 . . 45.34(13)
O5 Pr1 O1 Pr2 . . -9.33(9)
O9 Pr1 O1 Pr2 . . 71.52(12)
O2W Pr1 O1 Pr2 . . -88.32(12)
O1 C1 O2 Pr1 . . 7.9(4)
C2 C1 O2 Pr1 . . -173.3(3)
O3 Pr1 O2 C1 . . -103.7(3)
O4 Pr1 O2 C1 . . 143.3(3)
O1W Pr1 O2 C1 . . -139.5(3)
O10 Pr1 O2 C1 . . 84.6(3)
O5 Pr1 O2 C1 . . -0.2(3)
O9 Pr1 O2 C1 . . 67.0(2)
O2W Pr1 O2 C1 . . -69.0(3)
O4 Pr1 O2 C1 2_666 . -179.4(2)
O1 Pr1 O2 C1 . . -4.1(2)
O2 Pr1 O3 C8 . 1_455 -112.3(2)
O4 Pr1 O3 C8 . 1_455 -8.1(2)
O1W Pr1 O3 C8 . 1_455 -78.6(2)
O10 Pr1 O3 C8 . 1_455 61.1(2)
O5 Pr1 O3 C8 . 1_455 135.4(2)
O9 Pr1 O3 C8 . 1_455 80.2(2)
O2W Pr1 O3 C8 . 1_455 -150.8(2)
O4 Pr1 O3 C8 2_666 1_455 -6.3(2)
O1 Pr1 O3 C8 . 1_455 177.54(19)
O2 Pr1 O4 C8 . 2_766 -21.8(5)
O3 Pr1 O4 C8 . 2_766 -169.2(5)
O1W Pr1 O4 C8 . 2_766 -93.6(5)
O10 Pr1 O4 C8 . 2_766 113.7(5)
O5 Pr1 O4 C8 . 2_766 89.4(5)
O9 Pr1 O4 C8 . 2_766 60.0(5)
O2W Pr1 O4 C8 . 2_766 -92.1(5)
O4 Pr1 O4 C8 2_666 2_766 -170.7(6)
O1 Pr1 O4 C8 . 2_766 5.7(5)
O2 Pr1 O4 Pr1 . 2_666 148.93(12)
O3 Pr1 O4 Pr1 . 2_666 1.51(13)
O1W Pr1 O4 Pr1 . 2_666 77.09(11)
O10 Pr1 O4 Pr1 . 2_666 -75.57(11)
O5 Pr1 O4 Pr1 . 2_666 -99.92(14)
O9 Pr1 O4 Pr1 . 2_666 -129.26(12)
O2W Pr1 O4 Pr1 . 2_666 78.59(16)
O4 Pr1 O4 Pr1 2_666 2_666 0.0
O1 Pr1 O4 Pr1 . 2_666 176.45(8)
O6 C9 O5 Pr1 . . 162.5(3)
C10 C9 O5 Pr1 . . -17.6(7)
O6 C9 O5 Pr2 . . 5.9(3)
C10 C9 O5 Pr2 . . -174.2(3)
O2 Pr1 O5 C9 . . -148.2(5)
O3 Pr1 O5 C9 . . -0.9(5)
O4 Pr1 O5 C9 . . 110.4(5)
O1W Pr1 O5 C9 . . -64.9(5)
O10 Pr1 O5 C9 . . 86.2(5)
O9 Pr1 O5 C9 . . 140.1(5)
O2W Pr1 O5 C9 . . -68.7(5)
O4 Pr1 O5 C9 2_666 . 31.2(5)
O1 Pr1 O5 C9 . . -144.8(5)
O2 Pr1 O5 Pr2 . . 5.38(14)
O3 Pr1 O5 Pr2 . . 152.67(12)
O4 Pr1 O5 Pr2 . . -96.01(14)
O1W Pr1 O5 Pr2 . . 88.67(15)
O10 Pr1 O5 Pr2 . . -120.24(12)
O9 Pr1 O5 Pr2 . . -66.31(11)
O2W Pr1 O5 Pr2 . . 84.88(11)
O4 Pr1 O5 Pr2 2_666 . -175.23(8)
O1 Pr1 O5 Pr2 . . 8.71(9)
O6 Pr2 O5 C9 . . -3.5(2)
O1 Pr2 O5 C9 . . 157.6(2)
O3W Pr2 O5 C9 . . -134.4(2)
O11 Pr2 O5 C9 . . 21.6(2)
O8 Pr2 O5 C9 . . 130.6(2)
O7 Pr2 O5 C9 . . -63.7(2)
O4W Pr2 O5 C9 . . 83.7(2)
O7 Pr2 O5 C9 2_655 . -115.4(3)
O6 Pr2 O5 Pr1 . . -170.85(18)
O1 Pr2 O5 Pr1 . . -9.76(10)
O3W Pr2 O5 Pr1 . . 58.18(12)
O11 Pr2 O5 Pr1 . . -145.81(10)
O8 Pr2 O5 Pr1 . . -36.76(18)
O7 Pr2 O5 Pr1 . . 128.93(11)
O4W Pr2 O5 Pr1 . . -83.68(12)
O7 Pr2 O5 Pr1 2_655 . 77.2(3)
O5 C9 O6 Pr2 . . -6.6(4)
C10 C9 O6 Pr2 . . 173.5(3)
O1 Pr2 O6 C9 . . -15.0(3)
O3W Pr2 O6 C9 . . 64.0(3)
O11 Pr2 O6 C9 . . -153.6(3)
O8 Pr2 O6 C9 . . -117.7(2)
O7 Pr2 O6 C9 . . 124.0(3)
O4W Pr2 O6 C9 . . -75.8(2)
O7 Pr2 O6 C9 2_655 . 158.6(2)
O5 Pr2 O6 C9 . . 3.5(2)
O6 Pr2 O7 C16 . 2 -27.6(5)
O1 Pr2 O7 C16 . 2 82.4(5)
O3W Pr2 O7 C16 . 2 99.9(5)
O11 Pr2 O7 C16 . 2 -102.2(5)
O8 Pr2 O7 C16 . 2 -175.4(5)
O4W Pr2 O7 C16 . 2 -66.8(6)
O7 Pr2 O7 C16 2_655 2 178.7(6)
O5 Pr2 O7 C16 . 2 14.8(5)
O6 Pr2 O7 Pr2 . 2_655 153.76(12)
O1 Pr2 O7 Pr2 . 2_655 -96.23(14)
O3W Pr2 O7 Pr2 . 2_655 -78.73(12)
O11 Pr2 O7 Pr2 . 2_655 79.15(11)
O8 Pr2 O7 Pr2 . 2_655 5.93(14)
O4W Pr2 O7 Pr2 . 2_655 114.50(14)
O7 Pr2 O7 Pr2 2_655 2_655 0.0
O5 Pr2 O7 Pr2 . 2_655 -163.82(10)
O6 Pr2 O8 C16 . 1_655 -121.1(2)
O1 Pr2 O8 C16 . 1_655 126.3(2)
O3W Pr2 O8 C16 . 1_655 57.5(2)
O11 Pr2 O8 C16 . 1_655 -86.4(2)
O7 Pr2 O8 C16 . 1_655 -13.4(2)
O4W Pr2 O8 C16 . 1_655 -162.9(2)
O7 Pr2 O8 C16 2_655 1_655 -6.47(19)
O5 Pr2 O8 C16 . 1_655 151.15(19)
O10 C17 O9 Pr1 . . 4.0(4)
C18 C17 O9 Pr1 . . -175.0(3)
O2 Pr1 O9 C17 . . 160.2(2)
O3 Pr1 O9 C17 . . -26.8(3)
O4 Pr1 O9 C17 . . 77.5(2)
O1W Pr1 O9 C17 . . 119.3(2)
O10 Pr1 O9 C17 . . -2.2(2)
O5 Pr1 O9 C17 . . -84.7(2)
O2W Pr1 O9 C17 . . -124.3(2)
O4 Pr1 O9 C17 2_666 . 29.2(2)
O1 Pr1 O9 C17 . . -151.1(2)
O9 C17 O10 Pr1 . . -4.0(4)
C18 C17 O10 Pr1 . . 174.9(3)
O2 Pr1 O10 C17 . . -20.2(2)
O3 Pr1 O10 C17 . . 164.4(2)
O4 Pr1 O10 C17 . . -82.1(2)
O1W Pr1 O10 C17 . . -123.3(2)
O5 Pr1 O10 C17 . . 83.0(2)
O9 Pr1 O10 C17 . . 2.2(2)
O2W Pr1 O10 C17 . . 119.2(2)
O4 Pr1 O10 C17 2_666 . -147.4(2)
O1 Pr1 O10 C17 . . 34.0(2)
O12 C21 O11 Pr2 . . 31.6(6)
C22 C21 O11 Pr2 . . -146.9(3)
O6 Pr2 O11 C21 . . 56.6(3)
O1 Pr2 O11 C21 . . -47.7(4)
O3W Pr2 O11 C21 . . 173.9(3)
O8 Pr2 O11 C21 . . -104.4(3)
O7 Pr2 O11 C21 . . 137.0(3)
O4W Pr2 O11 C21 . . -24.7(3)
O7 Pr2 O11 C21 2_655 . -156.1(3)
O5 Pr2 O11 C21 . . 37.0(3)
