#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:18:14 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563298.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_1563298
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Lv, Dong-Yu'
'Gao, Zhu-Qing'
'Liu, Jian-Zhao'
'Dou, Wei'
'Tang, Yu'
_publ_section_title
;
 Synthesis, structures, luminescent and magnetic properties of four
 coordination polymers with the flexible 1,3-phenylenediacetate ligands
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1016/j.jssc.2011.01.030
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C30 H28 O14 Pr2'
_chemical_formula_weight         894.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                105.6860(10)
_cell_angle_beta                 97.0290(10)
_cell_angle_gamma                92.7630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5225(2)
_cell_length_b                   12.0132(2)
_cell_length_c                   12.4160(2)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.42
_cell_volume                     1494.25(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8445
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0245
_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)+(0.0239P)²+0.6684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                4960
_reflns_number_total             5777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-675.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1494.25(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563298
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 0.970270(18) 0.973245(15) 1.317033(15) 0.01818(6) Uani 1 1 d . . .
Pr2 Pr 0.693407(18) 0.963224(16) 1.045274(15) 0.02040(6) Uani 1 1 d . . .
C1 C 1.2148(4) 0.2518(3) 0.9121(3) 0.0254(8) Uani 1 1 d . . .
C2 C 1.1551(4) 0.3573(3) 0.8957(4) 0.0495(13) Uani 1 1 d . . .
H2A H 1.0779 0.3643 0.9316 0.059 Uiso 1 1 calc R . .
H2B H 1.1285 0.3444 0.8153 0.059 Uiso 1 1 calc R . .
C3 C 1.2351(4) 0.4715(3) 0.9391(4) 0.0361(10) Uani 1 1 d . . .
C4 C 1.3471(4) 0.4909(4) 0.8968(4) 0.0420(11) Uani 1 1 d . . .
H4 H 1.3735 0.4323 0.8403 0.050 Uiso 1 1 calc R . .
C5 C 1.4202(4) 0.5954(3) 0.9370(4) 0.0366(10) Uani 1 1 d . . .
H5 H 1.4963 0.6065 0.9088 0.044 Uiso 1 1 calc R . .
C6 C 1.3806(4) 0.6840(3) 1.0192(3) 0.0311(9) Uani 1 1 d . . .
H6 H 1.4306 0.7543 1.0468 0.037 Uiso 1 1 calc R . .
C7 C 1.2662(4) 0.6684(3) 1.0610(3) 0.0241(8) Uani 1 1 d . . .
C8 C 1.1956(4) 0.5614(3) 1.0208(3) 0.0294(9) Uani 1 1 d . . .
H8 H 1.1200 0.5496 1.0494 0.035 Uiso 1 1 calc R . .
C9 C 1.2179(4) 0.7638(3) 1.1491(3) 0.0279(8) Uani 1 1 d . . .
H9A H 1.2847 0.7900 1.2137 0.034 Uiso 1 1 calc R . .
H9B H 1.1444 0.7316 1.1743 0.034 Uiso 1 1 calc R . .
C10 C 1.1789(3) 0.8680(3) 1.1105(3) 0.0226(8) Uani 1 1 d . . .
C11 C 0.9300(4) 1.1816(3) 1.2390(3) 0.0221(8) Uani 1 1 d . . .
C12 C 0.8987(4) 1.2961(3) 1.2181(3) 0.0349(10) Uani 1 1 d . . .
H12A H 0.8749 1.2834 1.1374 0.042 Uiso 1 1 calc R . .
H12B H 0.8242 1.3212 1.2541 0.042 Uiso 1 1 calc R . .
C13 C 1.0044(4) 1.3928(3) 1.2593(3) 0.0276(8) Uani 1 1 d . . .
C14 C 1.1175(4) 1.3852(3) 1.2113(3) 0.0379(10) Uani 1 1 d . . .
H14 H 1.1275 1.3200 1.1533 0.045 Uiso 1 1 calc R . .
C15 C 1.2151(4) 1.4733(4) 1.2487(4) 0.0407(10) Uani 1 1 d . . .
H15 H 1.2897 1.4677 1.2151 0.049 Uiso 1 1 calc R . .
C16 C 1.2023(4) 1.5699(3) 1.3361(3) 0.0359(10) Uani 1 1 d . . .
H16 H 1.2692 1.6282 1.3622 0.043 Uiso 1 1 calc R . .
C17 C 1.0915(4) 1.5803(3) 1.3845(3) 0.0291(9) Uani 1 1 d . . .
C18 C 0.9928(4) 1.4921(3) 1.3454(3) 0.0288(9) Uani 1 1 d . . .
H18 H 0.9172 1.4995 1.3774 0.035 Uiso 1 1 calc R . .
C19 C 1.0761(4) 1.6894(3) 1.4761(3) 0.0359(10) Uani 1 1 d . . .
H19A H 1.0107 1.6723 1.5193 0.043 Uiso 1 1 calc R . .
H19B H 1.1564 1.7118 1.5270 0.043 Uiso 1 1 calc R . .
C20 C 1.0395(4) 1.7902(3) 1.4318(3) 0.0247(8) Uani 1 1 d . . .
C21 C 0.5303(4) 0.8637(3) 0.8225(3) 0.0271(8) Uani 1 1 d . . .
C22 C 0.4501(4) 0.7946(3) 0.7137(3) 0.0320(9) Uani 1 1 d . . .
H22A H 0.3783 0.8381 0.6976 0.038 Uiso 1 1 calc R . .
H22B H 0.4152 0.7228 0.7244 0.038 Uiso 1 1 calc R . .
C23 C 0.5211(4) 0.7657(3) 0.6126(3) 0.0291(9) Uani 1 1 d . . .
C24 C 0.6122(5) 0.6863(4) 0.6056(4) 0.0538(13) Uani 1 1 d . . .
H24 H 0.6277 0.6498 0.6626 0.065 Uiso 1 1 calc R . .
C25 C 0.6802(6) 0.6604(5) 0.5160(4) 0.0635(16) Uani 1 1 d . . .
H25 H 0.7427 0.6079 0.5135 0.076 Uiso 1 1 calc R . .
C26 C 0.6566(5) 0.7117(4) 0.4293(4) 0.0454(11) Uani 1 1 d . . .
H26 H 0.7024 0.6930 0.3682 0.055 Uiso 1 1 calc R . .
C27 C 0.5650(4) 0.7905(3) 0.4331(3) 0.0323(9) Uani 1 1 d . . .
C28 C 0.4981(4) 0.8168(3) 0.5255(3) 0.0306(9) Uani 1 1 d . . .
H28 H 0.4363 0.8700 0.5288 0.037 Uiso 1 1 calc R . .
C29 C 0.5347(4) 0.8427(4) 0.3358(3) 0.0405(11) Uani 1 1 d . . .
H29A H 0.4667 0.8936 0.3535 0.049 Uiso 1 1 calc R . .
H29B H 0.5000 0.7801 0.2696 0.049 Uiso 1 1 calc R . .
C30 C 0.6418(4) 0.9110(3) 0.3033(3) 0.0288(8) Uani 1 1 d . . .
O1 O 1.1601(2) 0.15307(19) 0.8500(2) 0.0257(6) Uani 1 1 d . . .
O2 O 1.3084(3) 0.2552(2) 0.9844(2) 0.0336(6) Uani 1 1 d . . .
O3 O 1.0995(3) 0.9301(2) 1.1609(2) 0.0309(6) Uani 1 1 d . . .
O4 O 1.2266(3) 0.8880(2) 1.0301(2) 0.0404(7) Uani 1 1 d . . .
H1W H 1.2491 1.0839 1.3854 0.048 Uiso 1 1 d R . .
H2W H 1.2195 1.0348 1.4672 0.048 Uiso 1 1 d R . .
H3W H 0.9721 0.9129 1.0014 0.048 Uiso 1 1 d R . .
H4W H 0.8891 0.8599 0.8844 0.048 Uiso 1 1 d R . .
O5 O 0.8435(2) 1.0956(2) 1.2040(2) 0.0292(6) Uani 1 1 d . . .
O6 O 1.0339(3) 1.1701(2) 1.2914(2) 0.0325(6) Uani 1 1 d . . .
O7 O 1.0364(3) 1.8892(2) 1.5002(2) 0.0340(7) Uani 1 1 d . . .
O8 O 1.0138(3) 1.7769(2) 1.3283(2) 0.0392(7) Uani 1 1 d . . .
O9 O 0.4742(2) 0.8996(2) 0.9107(2) 0.0278(6) Uani 1 1 d . . .
O10 O 0.6482(3) 0.8822(3) 0.8294(2) 0.0496(8) Uani 1 1 d . . .
O11 O 0.6112(2) 0.9383(2) 0.2140(2) 0.0327(6) Uani 1 1 d . . .
O12 O 0.7496(2) 0.9368(2) 0.3653(2) 0.0340(6) Uani 1 1 d . . .
O13 O 1.2066(3) 1.0219(2) 1.3950(2) 0.0411(7) Uani 1 1 d . . .
O14 O 0.8941(3) 0.8986(2) 0.9586(2) 0.0352(6) 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
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pr1 O7 144.35(9) 2_767 2_788
O1 Pr1 O3 71.03(9) 2_767 .
O7 Pr1 O3 141.41(9) 2_788 .
O1 Pr1 O8 76.32(8) 2_767 1_545
O7 Pr1 O8 113.63(8) 2_788 1_545
O3 Pr1 O8 84.23(9) . 1_545
O1 Pr1 O12 71.66(8) 2_767 1_556
O7 Pr1 O12 74.50(9) 2_788 1_556
O3 Pr1 O12 142.67(9) . 1_556
O8 Pr1 O12 88.11(10) 1_545 1_556
O1 Pr1 O13 137.94(9) 2_767 .
O7 Pr1 O13 77.65(9) 2_788 .
O3 Pr1 O13 70.35(9) . .
O8 Pr1 O13 83.88(10) 1_545 .
O12 Pr1 O13 144.92(9) 1_556 .
O1 Pr1 O6 112.22(8) 2_767 .
O7 Pr1 O6 75.02(9) 2_788 .
O3 Pr1 O6 75.43(9) . .
O8 Pr1 O6 153.16(10) 1_545 .
O12 Pr1 O6 118.66(9) 1_556 .
O13 Pr1 O6 72.98(9) . .
O1 Pr1 O5 69.75(8) 2_767 .
O7 Pr1 O5 94.24(8) 2_788 .
O3 Pr1 O5 85.45(8) . .
O8 Pr1 O5 146.06(8) 1_545 .
O12 Pr1 O5 80.84(8) 1_556 .
O13 Pr1 O5 122.42(9) . .
O6 Pr1 O5 50.23(8) . .
O1 Pr1 O7 118.86(8) 2_767 1_545
O7 Pr1 O7 65.18(9) 2_788 1_545
O3 Pr1 O7 118.92(8) . 1_545
O8 Pr1 O7 48.78(8) 1_545 1_545
O12 Pr1 O7 80.71(8) 1_556 1_545
O13 Pr1 O7 68.37(9) . 1_545
O6 Pr1 O7 128.88(8) . 1_545
O5 Pr1 O7 155.43(8) . 1_545
O1 Pr1 C20 97.38(9) 2_767 1_545
O7 Pr1 C20 89.95(9) 2_788 1_545
O3 Pr1 C20 101.63(9) . 1_545
O8 Pr1 C20 23.86(8) 1_545 1_545
O12 Pr1 C20 84.13(10) 1_556 1_545
O13 Pr1 C20 74.88(10) . 1_545
O6 Pr1 C20 146.72(9) . 1_545
O5 Pr1 C20 162.69(9) . 1_545
O7 Pr1 C20 24.93(8) 1_545 1_545
O4 Pr2 O11 140.83(9) 2_777 1_556
O4 Pr2 O9 81.01(9) 2_777 2_677
O11 Pr2 O9 72.33(8) 1_556 2_677
O4 Pr2 O5 74.88(9) 2_777 .
O11 Pr2 O5 76.38(9) 1_556 .
O9 Pr2 O5 88.81(8) 2_677 .
O4 Pr2 O14 71.60(9) 2_777 .
O11 Pr2 O14 131.81(9) 1_556 .
O9 Pr2 O14 152.55(9) 2_677 .
O5 Pr2 O14 85.88(9) . .
O4 Pr2 O2 140.46(9) 2_777 2_767
O11 Pr2 O2 77.54(9) 1_556 2_767
O9 Pr2 O2 132.12(9) 2_677 2_767
O5 Pr2 O2 119.18(8) . 2_767
O14 Pr2 O2 72.88(9) . 2_767
O4 Pr2 O10 73.75(10) 2_777 .
O11 Pr2 O10 139.67(10) 1_556 .
O9 Pr2 O10 103.48(9) 2_677 .
O5 Pr2 O10 143.85(9) . .
O14 Pr2 O10 67.52(9) . .
O2 Pr2 O10 77.09(10) 2_767 .
O4 Pr2 O1 123.58(9) 2_777 2_767
O11 Pr2 O1 67.63(8) 1_556 2_767
O9 Pr2 O1 137.57(8) 2_677 2_767
O5 Pr2 O1 68.90(8) . 2_767
O14 Pr2 O1 64.18(8) . 2_767
O2 Pr2 O1 50.42(8) 2_767 2_767
O10 Pr2 O1 115.92(9) . 2_767
O4 Pr2 O9 99.07(9) 2_777 .
O11 Pr2 O9 95.63(8) 1_556 .
O9 Pr2 O9 65.85(9) 2_677 .
O5 Pr2 O9 154.64(8) . .
O14 Pr2 O9 116.04(8) . .
O2 Pr2 O9 81.39(8) 2_767 .
O10 Pr2 O9 49.84(8) . .
O1 Pr2 O9 130.73(8) 2_767 .
O4 Pr2 C1 136.47(10) 2_777 2_767
O11 Pr2 C1 71.72(9) 1_556 2_767
O9 Pr2 C1 141.89(9) 2_677 2_767
O5 Pr2 C1 94.70(9) . 2_767
O14 Pr2 C1 65.48(9) . 2_767
O2 Pr2 C1 24.63(9) 2_767 2_767
O10 Pr2 C1 95.78(10) . 2_767
O1 Pr2 C1 25.82(8) 2_767 2_767
O9 Pr2 C1 105.71(9) . 2_767
O2 C1 O1 120.0(3) . .
O2 C1 C2 123.4(3) . .
O1 C1 C2 116.5(3) . .
O2 C1 Pr2 58.94(19) . 2_767
O1 C1 Pr2 61.12(18) . 2_767
C2 C1 Pr2 173.6(3) . 2_767
C1 C2 C3 117.7(4) . .
C1 C2 H2A 107.9 . .
C3 C2 H2A 107.9 . .
C1 C2 H2B 107.9 . .
C3 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C4 C3 C8 118.4(4) . .
C4 C3 C2 121.3(4) . .
C8 C3 C2 120.3(4) . .
C5 C4 C3 121.1(4) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.0(4) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.3(4) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 118.6(3) . .
C8 C7 C9 119.4(3) . .
C6 C7 C9 122.0(3) . .
C7 C8 C3 121.6(4) . .
C7 C8 H8 119.2 . .
C3 C8 H8 119.2 . .
C7 C9 C10 115.3(3) . .
C7 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
C7 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
O4 C10 O3 123.1(3) . .
O4 C10 C9 118.4(3) . .
O3 C10 C9 118.5(3) . .
O6 C11 O5 119.9(3) . .
O6 C11 C12 121.8(3) . .
O5 C11 C12 118.3(3) . .
C13 C12 C11 115.8(3) . .
C13 C12 H12A 108.3 . .
C11 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C11 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C14 C13 C18 117.9(4) . .
C14 C13 C12 120.3(4) . .
C18 C13 C12 121.8(4) . .
C15 C14 C13 120.8(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.2(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.2(3) . .
C16 C17 C19 119.8(4) . .
C18 C17 C19 121.0(4) . .
C17 C18 C13 121.6(4) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C20 C19 C17 113.9(3) . .
C20 C19 H19A 108.8 . .
C17 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
C17 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
O8 C20 O7 119.9(3) . .
O8 C20 C19 120.3(3) . .
O7 C20 C19 119.8(3) . .
O8 C20 Pr1 53.14(18) . 1_565
O7 C20 Pr1 66.76(19) . 1_565
C19 C20 Pr1 173.3(2) . 1_565
O10 C21 O9 120.0(3) . .
O10 C21 C22 121.5(3) . .
O9 C21 C22 118.4(3) . .
C21 C22 C23 114.8(3) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.5 . .
C24 C23 C28 118.3(4) . .
C24 C23 C22 119.7(4) . .
C28 C23 C22 122.0(4) . .
C25 C24 C23 120.9(4) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 120.1(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 118.6(4) . .
C26 C27 C29 120.2(4) . .
C28 C27 C29 121.1(4) . .
C23 C28 C27 121.6(4) . .
C23 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
C27 C29 C30 118.8(3) . .
C27 C29 H29A 107.6 . .
C30 C29 H29A 107.6 . .
C27 C29 H29B 107.6 . .
C30 C29 H29B 107.6 . .
H29A C29 H29B 107.0 . .
O11 C30 O12 125.7(4) . .
O11 C30 C29 113.8(3) . .
O12 C30 C29 120.4(3) . .
C1 O1 Pr1 153.9(2) . 2_767
C1 O1 Pr2 93.1(2) . 2_767
Pr1 O1 Pr2 111.56(8) 2_767 2_767
C1 O2 Pr2 96.4(2) . 2_767
C10 O3 Pr1 148.3(2) . .
C10 O4 Pr2 144.9(2) . 2_777
C11 O5 Pr2 149.1(2) . .
C11 O5 Pr1 92.4(2) . .
Pr2 O5 Pr1 109.20(9) . .
C11 O6 Pr1 96.5(2) . .
C20 O7 Pr1 156.0(2) . 2_788
C20 O7 Pr1 88.3(2) . 1_565
Pr1 O7 Pr1 114.82(9) 2_788 1_565
C20 O8 Pr1 103.0(2) . 1_565
C21 O9 Pr2 132.5(2) . 2_677
C21 O9 Pr2 92.7(2) . .
Pr2 O9 Pr2 114.15(9) 2_677 .
C21 O10 Pr2 96.8(2) . .
C30 O11 Pr2 143.1(2) . 1_554
C30 O12 Pr1 130.7(2) . 1_554
Pr1 O13 H1W 120.1 . .
Pr1 O13 H2W 111.6 . .
H1W O13 H2W 102.1 . .
Pr2 O14 H3W 120.7 . .
Pr2 O14 H4W 120.9 . .
H3W O14 H4W 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O1 2.426(2) 2_767
Pr1 O7 2.431(2) 2_788
Pr1 O3 2.459(2) .
Pr1 O8 2.462(3) 1_545
Pr1 O12 2.515(3) 1_556
Pr1 O13 2.536(3) .
Pr1 O6 2.540(2) .
Pr1 O5 2.600(3) .
Pr1 O7 2.756(3) 1_545
Pr1 C20 2.998(4) 1_545
Pr2 O4 2.394(3) 2_777
Pr2 O11 2.447(2) 1_556
Pr2 O9 2.480(2) 2_677
Pr2 O5 2.492(2) .
Pr2 O14 2.546(3) .
Pr2 O2 2.548(3) 2_767
Pr2 O10 2.567(3) .
Pr2 O1 2.592(2) 2_767
Pr2 O9 2.626(2) .
Pr2 C1 2.956(4) 2_767
C1 O2 1.240(4) .
C1 O1 1.289(4) .
C1 C2 1.493(5) .
C1 Pr2 2.956(4) 2_767
C2 C3 1.503(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.382(6) .
C3 C8 1.387(5) .
C4 C5 1.375(6) .
C4 H4 0.9300 .
C5 C6 1.381(5) .
C5 H5 0.9300 .
C6 C7 1.392(5) .
C6 H6 0.9300 .
C7 C8 1.387(5) .
C7 C9 1.511(5) .
C8 H8 0.9300 .
C9 C10 1.513(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O4 1.244(4) .
C10 O3 1.258(4) .
C11 O6 1.236(4) .
C11 O5 1.285(4) .
C11 C12 1.512(5) .
C12 C13 1.504(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.391(6) .
C13 C18 1.391(5) .
C14 C15 1.379(6) .
C14 H14 0.9300 .
C15 C16 1.383(6) .
C15 H15 0.9300 .
C16 C17 1.372(6) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 C19 1.515(5) .
C18 H18 0.9300 .
C19 C20 1.507(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O8 1.245(4) .
C20 O7 1.264(4) .
C20 Pr1 2.998(4) 1_565
C21 O10 1.238(4) .
C21 O9 1.289(4) .
C21 C22 1.507(5) .
C22 C23 1.508(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.378(6) .
C23 C28 1.384(5) .
C24 C25 1.370(6) .
C24 H24 0.9300 .
C25 C26 1.382(6) .
C25 H25 0.9300 .
C26 C27 1.379(6) .
C26 H26 0.9300 .
C27 C28 1.391(5) .
C27 C29 1.512(5) .
C28 H28 0.9300 .
C29 C30 1.519(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O11 1.249(4) .
C30 O12 1.264(4) .
O1 Pr1 2.426(2) 2_767
O1 Pr2 2.592(2) 2_767
O2 Pr2 2.548(3) 2_767
O4 Pr2 2.394(3) 2_777
O7 Pr1 2.431(2) 2_788
O7 Pr1 2.756(3) 1_565
O8 Pr1 2.462(3) 1_565
O9 Pr2 2.480(2) 2_677
O11 Pr2 2.447(2) 1_554
O12 Pr1 2.515(3) 1_554
O13 H1W 0.8928 .
O13 H2W 0.8587 .
O14 H3W 0.9025 .
O14 H4W 0.9068 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H2W O12 0.86 2.00 2.856(4) 179.4 2_777
O14 H4W O3 0.91 2.73 2.847(4) 88.0 2_777
O14 H3W O14 0.90 2.50 3.084(5) 122.5 2_777
O14 H4W O6 0.91 2.36 3.184(4) 150.5 2_777
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 21.1(7) . . . .
O1 C1 C2 C3 -162.2(4) . . . .
Pr2 C1 C2 C3 131(2) 2_767 . . .
C1 C2 C3 C4 62.5(6) . . . .
C1 C2 C3 C8 -119.3(5) . . . .
C8 C3 C4 C5 2.0(6) . . . .
C2 C3 C4 C5 -179.8(4) . . . .
C3 C4 C5 C6 -1.4(7) . . . .
C4 C5 C6 C7 -0.6(6) . . . .
C5 C6 C7 C8 2.0(6) . . . .
C5 C6 C7 C9 -178.6(4) . . . .
C6 C7 C8 C3 -1.4(6) . . . .
C9 C7 C8 C3 179.2(3) . . . .
C4 C3 C8 C7 -0.6(6) . . . .
C2 C3 C8 C7 -178.8(4) . . . .
C8 C7 C9 C10 -114.0(4) . . . .
C6 C7 C9 C10 66.6(5) . . . .
C7 C9 C10 O4 -24.0(5) . . . .
C7 C9 C10 O3 155.9(3) . . . .
O6 C11 C12 C13 3.1(5) . . . .
O5 C11 C12 C13 -179.0(3) . . . .
C11 C12 C13 C14 65.6(5) . . . .
C11 C12 C13 C18 -114.7(4) . . . .
C18 C13 C14 C15 0.4(6) . . . .
C12 C13 C14 C15 -179.9(4) . . . .
C13 C14 C15 C16 1.0(7) . . . .
C14 C15 C16 C17 -1.5(6) . . . .
C15 C16 C17 C18 0.6(6) . . . .
C15 C16 C17 C19 -176.8(4) . . . .
C16 C17 C18 C13 0.9(6) . . . .
C19 C17 C18 C13 178.3(3) . . . .
C14 C13 C18 C17 -1.4(6) . . . .
C12 C13 C18 C17 178.9(3) . . . .
C16 C17 C19 C20 79.3(5) . . . .
C18 C17 C19 C20 -98.1(4) . . . .
C17 C19 C20 O8 6.2(6) . . . .
C17 C19 C20 O7 -173.0(4) . . . .
C17 C19 C20 Pr1 -5(3) . . . 1_565
O10 C21 C22 C23 -8.2(6) . . . .
O9 C21 C22 C23 174.6(3) . . . .
C21 C22 C23 C24 70.3(5) . . . .
C21 C22 C23 C28 -109.5(4) . . . .
C28 C23 C24 C25 1.3(7) . . . .
C22 C23 C24 C25 -178.5(5) . . . .
C23 C24 C25 C26 -1.4(9) . . . .
C24 C25 C26 C27 0.7(9) . . . .
C25 C26 C27 C28 0.0(7) . . . .
C25 C26 C27 C29 -177.2(5) . . . .
C24 C23 C28 C27 -0.5(6) . . . .
C22 C23 C28 C27 179.2(4) . . . .
C26 C27 C28 C23 -0.1(6) . . . .
C29 C27 C28 C23 177.1(4) . . . .
C26 C27 C29 C30 -59.3(6) . . . .
C28 C27 C29 C30 123.5(4) . . . .
C27 C29 C30 O11 171.7(4) . . . .
C27 C29 C30 O12 -9.2(6) . . . .
O2 C1 O1 Pr1 -157.7(4) . . . 2_767
C2 C1 O1 Pr1 25.5(7) . . . 2_767
Pr2 C1 O1 Pr1 -161.3(5) 2_767 . . 2_767
O2 C1 O1 Pr2 3.6(4) . . . 2_767
C2 C1 O1 Pr2 -173.2(3) . . . 2_767
O1 C1 O2 Pr2 -3.7(4) . . . 2_767
C2 C1 O2 Pr2 172.9(4) . . . 2_767
O4 C10 O3 Pr1 -174.6(3) . . . .
C9 C10 O3 Pr1 5.6(6) . . . .
O1 Pr1 O3 C10 -94.3(5) 2_767 . . .
O7 Pr1 O3 C10 104.4(5) 2_788 . . .
O8 Pr1 O3 C10 -16.9(5) 1_545 . . .
O12 Pr1 O3 C10 -96.1(5) 1_556 . . .
O13 Pr1 O3 C10 68.7(5) . . . .
O6 Pr1 O3 C10 145.5(5) . . . .
O5 Pr1 O3 C10 -164.5(5) . . . .
O7 Pr1 O3 C10 18.8(5) 1_545 . . .
C20 Pr1 O3 C10 -0.4(5) 1_545 . . .
O3 C10 O4 Pr2 37.1(7) . . . 2_777
C9 C10 O4 Pr2 -143.1(3) . . . 2_777
O6 C11 O5 Pr2 -125.9(4) . . . .
C12 C11 O5 Pr2 56.2(6) . . . .
O6 C11 O5 Pr1 9.5(3) . . . .
C12 C11 O5 Pr1 -168.4(3) . . . .
O4 Pr2 O5 C11 -9.7(5) 2_777 . . .
O11 Pr2 O5 C11 -162.8(5) 1_556 . . .
O9 Pr2 O5 C11 -90.7(5) 2_677 . . .
O14 Pr2 O5 C11 62.4(5) . . . .
O2 Pr2 O5 C11 130.1(4) 2_767 . . .
O10 Pr2 O5 C11 20.8(5) . . . .
O1 Pr2 O5 C11 126.3(5) 2_767 . . .
O9 Pr2 O5 C11 -88.8(5) . . . .
C1 Pr2 O5 C11 127.3(5) 2_767 . . .
O4 Pr2 O5 Pr1 -141.68(12) 2_777 . . .
O11 Pr2 O5 Pr1 65.21(10) 1_556 . . .
O9 Pr2 O5 Pr1 137.32(10) 2_677 . . .
O14 Pr2 O5 Pr1 -69.63(10) . . . .
O2 Pr2 O5 Pr1 -1.86(14) 2_767 . . .
O10 Pr2 O5 Pr1 -111.17(15) . . . .
O1 Pr2 O5 Pr1 -5.75(8) 2_767 . . .
O9 Pr2 O5 Pr1 139.21(15) . . . .
C1 Pr2 O5 Pr1 -4.68(11) 2_767 . . .
O1 Pr1 O5 C11 -151.4(2) 2_767 . . .
O7 Pr1 O5 C11 61.3(2) 2_788 . . .
O3 Pr1 O5 C11 -80.0(2) . . . .
O8 Pr1 O5 C11 -152.6(2) 1_545 . . .
O12 Pr1 O5 C11 134.8(2) 1_556 . . .
O13 Pr1 O5 C11 -16.7(2) . . . .
O6 Pr1 O5 C11 -5.19(19) . . . .
O7 Pr1 O5 C11 93.1(3) 1_545 . . .
C20 Pr1 O5 C11 164.9(3) 1_545 . . .
O1 Pr1 O5 Pr2 6.11(9) 2_767 . . .
O7 Pr1 O5 Pr2 -141.15(10) 2_788 . . .
O3 Pr1 O5 Pr2 77.55(10) . . . .
O8 Pr1 O5 Pr2 4.9(2) 1_545 . . .
O12 Pr1 O5 Pr2 -67.62(10) 1_556 . . .
O13 Pr1 O5 Pr2 140.79(10) . . . .
O6 Pr1 O5 Pr2 152.36(15) . . . .
O7 Pr1 O5 Pr2 -109.38(17) 1_545 . . .
C20 Pr1 O5 Pr2 -37.5(3) 1_545 . . .
O5 C11 O6 Pr1 -9.8(4) . . . .
C12 C11 O6 Pr1 168.1(3) . . . .
O1 Pr1 O6 C11 39.7(2) 2_767 . . .
O7 Pr1 O6 C11 -103.4(2) 2_788 . . .
O3 Pr1 O6 C11 101.7(2) . . . .
O8 Pr1 O6 C11 143.7(2) 1_545 . . .
O12 Pr1 O6 C11 -40.9(2) 1_556 . . .
O13 Pr1 O6 C11 175.2(2) . . . .
O5 Pr1 O6 C11 5.4(2) . . . .
O7 Pr1 O6 C11 -142.7(2) 1_545 . . .
C20 Pr1 O6 C11 -169.2(2) 1_545 . . .
O8 C20 O7 Pr1 164.0(4) . . . 2_788
C19 C20 O7 Pr1 -16.8(8) . . . 2_788
Pr1 C20 O7 Pr1 164.8(6) 1_565 . . 2_788
O8 C20 O7 Pr1 -0.7(4) . . . 1_565
C19 C20 O7 Pr1 178.5(3) . . . 1_565
O7 C20 O8 Pr1 0.8(4) . . . 1_565
C19 C20 O8 Pr1 -178.4(3) . . . 1_565
O10 C21 O9 Pr2 119.0(4) . . . 2_677
C22 C21 O9 Pr2 -63.8(4) . . . 2_677
O10 C21 O9 Pr2 -7.8(4) . . . .
C22 C21 O9 Pr2 169.4(3) . . . .
O4 Pr2 O9 C21 63.9(2) 2_777 . . .
O11 Pr2 O9 C21 -152.6(2) 1_556 . . .
O9 Pr2 O9 C21 139.7(2) 2_677 . . .
O5 Pr2 O9 C21 137.6(2) . . . .
O14 Pr2 O9 C21 -10.0(2) . . . .
O2 Pr2 O9 C21 -76.1(2) 2_767 . . .
O10 Pr2 O9 C21 4.2(2) . . . .
O1 Pr2 O9 C21 -87.4(2) 2_767 . . .
C1 Pr2 O9 C21 -80.0(2) 2_767 . . .
O4 Pr2 O9 Pr2 -75.82(11) 2_777 . . 2_677
O11 Pr2 O9 Pr2 67.76(11) 1_556 . . 2_677
O9 Pr2 O9 Pr2 0.0 2_677 . . 2_677
O5 Pr2 O9 Pr2 -2.1(2) . . . 2_677
O14 Pr2 O9 Pr2 -149.70(10) . . . 2_677
O2 Pr2 O9 Pr2 144.22(11) 2_767 . . 2_677
O10 Pr2 O9 Pr2 -135.44(16) . . . 2_677
O1 Pr2 O9 Pr2 132.95(10) 2_767 . . 2_677
C1 Pr2 O9 Pr2 140.32(10) 2_767 . . 2_677
O9 C21 O10 Pr2 8.0(4) . . . .
C22 C21 O10 Pr2 -169.1(3) . . . .
O4 Pr2 O10 C21 -121.9(3) 2_777 . . .
O11 Pr2 O10 C21 32.8(3) 1_556 . . .
O9 Pr2 O10 C21 -45.6(3) 2_677 . . .
O5 Pr2 O10 C21 -152.6(2) . . . .
O14 Pr2 O10 C21 161.7(3) . . . .
O2 Pr2 O10 C21 85.1(3) 2_767 . . .
O1 Pr2 O10 C21 118.2(2) 2_767 . . .
O9 Pr2 O10 C21 -4.4(2) . . . .
C1 Pr2 O10 C21 101.3(3) 2_767 . . .
O12 C30 O11 Pr2 37.3(7) . . . 1_554
C29 C30 O11 Pr2 -143.7(3) . . . 1_554
O11 C30 O12 Pr1 -28.4(6) . . . 1_554
C29 C30 O12 Pr1 152.7(3) . . . 1_554
