#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/02/7210253.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_7210253
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 O11 Pr, H2 O'
_chemical_formula_sum            'C33 H24 O12 Pr'
_chemical_formula_weight         753.43
_chemical_melting_point          ?
_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                102.208(2)
_cell_angle_beta                 110.9310(10)
_cell_angle_gamma                100.5360(10)
_cell_formula_units_Z            2
_cell_length_a                   10.442(2)
_cell_length_b                   11.545(2)
_cell_length_c                   14.071(3)
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5126
_cell_measurement_theta_min      2.7448
_cell_volume                     1485.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            12314
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0234
_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)+(0.0445P)²+4.2368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                4998
_reflns_number_total             5313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210253
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 0.615285(18) 0.562735(14) 0.660546(13) 0.01311(7) Uani 1 1 d .
C1 C 0.8007(4) 0.7875(3) 0.8232(3) 0.0219(7) Uani 1 1 d .
C2 C 0.9029(4) 0.8995(3) 0.9133(3) 0.0217(7) Uani 1 1 d .
C3 C 0.8936(4) 0.9216(3) 1.0113(3) 0.0234(8) Uani 1 1 d .
H3 H 0.8216 0.8685 1.0186 0.028 Uiso 1 1 calc R
C4 C 1.0101(4) 0.9785(3) 0.9010(3) 0.0216(7) Uani 1 1 d .
C5 C 1.0190(4) 0.9636(3) 0.7941(3) 0.0251(8) Uani 1 1 d .
C6 C 1.1349(5) 0.9150(3) 0.7768(3) 0.0300(9) Uani 1 1 d .
C7 C 1.2580(5) 0.9176(4) 0.8597(4) 0.0397(10) Uani 1 1 d .
H7 H 1.2674 0.9435 0.9297 0.048 Uiso 1 1 calc R
C8 C 1.3680(7) 0.8816(5) 0.8389(5) 0.0587(14) Uani 1 1 d .
H8 H 1.4517 0.8862 0.8952 0.070 Uiso 1 1 calc R
C9 C 1.3533(6) 0.8392(5) 0.7356(5) 0.0575(14) Uani 1 1 d U
H9 H 1.4270 0.8152 0.7221 0.069 Uiso 1 1 calc R
C10 C 1.2317(6) 0.8323(5) 0.6536(5) 0.0574(14) Uani 1 1 d U
H10 H 1.2213 0.8013 0.5838 0.069 Uiso 1 1 calc R
C11 C 1.1211(6) 0.8715(4) 0.6723(4) 0.0475(12) Uani 1 1 d .
H11 H 1.0390 0.8684 0.6154 0.057 Uiso 1 1 calc R
C12 C 0.4839(4) 0.7433(3) 0.4953(3) 0.0180(7) Uani 1 1 d .
C13 C 0.4874(4) 0.8762(3) 0.4977(3) 0.0174(7) Uani 1 1 d .
C14 C 0.6051(4) 0.9699(3) 0.5759(3) 0.0190(7) Uani 1 1 d .
H14 H 0.6756 0.9503 0.6273 0.023 Uiso 1 1 calc R
C15 C 0.3813(4) 0.9066(3) 0.4219(3) 0.0179(7) Uani 1 1 d .
C16 C 0.2444(4) 0.8112(3) 0.3420(3) 0.0202(7) Uani 1 1 d .
C17 C 0.2118(4) 0.7852(3) 0.2262(3) 0.0234(8) Uani 1 1 d .
C18 C 0.3163(5) 0.8245(4) 0.1917(3) 0.0390(10) Uani 1 1 d .
H18 H 0.4069 0.8732 0.2411 0.047 Uiso 1 1 calc R
C19 C 0.2859(6) 0.7914(6) 0.0841(4) 0.0566(14) Uani 1 1 d .
H19 H 0.3566 0.8169 0.0613 0.068 Uiso 1 1 calc R
C20 C 0.1509(6) 0.7207(5) 0.0103(4) 0.0546(14) Uani 1 1 d .
H20 H 0.1311 0.6983 -0.0621 0.066 Uiso 1 1 calc R
C21 C 0.0464(6) 0.6836(4) 0.0432(4) 0.0479(12) Uani 1 1 d .
H21 H -0.0447 0.6370 -0.0069 0.058 Uiso 1 1 calc R
C22 C 0.0756(5) 0.7151(4) 0.1509(3) 0.0336(9) Uani 1 1 d .
H22 H 0.0041 0.6894 0.1730 0.040 Uiso 1 1 calc R
C23 C 0.7015(4) 0.4906(3) 0.4276(3) 0.0177(7) Uani 1 1 d .
C24 C 0.8569(4) 0.4998(3) 0.4651(3) 0.0187(7) Uani 1 1 d .
C25 C 0.9260(4) 0.4788(3) 0.5609(3) 0.0219(7) Uani 1 1 d .
H25 H 0.8758 0.4642 0.6020 0.026 Uiso 1 1 calc R
C26 C 0.9314(4) 0.5212(3) 0.4024(3) 0.0199(7) Uani 1 1 d .
C27 C 0.8677(4) 0.5455(4) 0.2969(3) 0.0265(8) Uani 1 1 d .
C28 C 0.8035(4) 0.6496(4) 0.2902(4) 0.0319(9) Uani 1 1 d .
C29 C 0.7277(5) 0.6595(5) 0.1892(4) 0.0471(12) Uani 1 1 d .
H29 H 0.7173 0.6012 0.1282 0.057 Uiso 1 1 calc R
C30 C 0.6686(7) 0.7563(5) 0.1809(5) 0.0596(14) Uani 1 1 d U
H30 H 0.6170 0.7626 0.1139 0.072 Uiso 1 1 calc R
C31 C 0.6851(7) 0.8411(6) 0.2687(5) 0.0601(14) Uani 1 1 d U
H31 H 0.6447 0.9059 0.2611 0.072 Uiso 1 1 calc R
C32 C 0.7608(7) 0.8362(5) 0.3716(6) 0.0664(17) Uani 1 1 d .
H32 H 0.7717 0.8963 0.4318 0.080 Uiso 1 1 calc R
C33 C 0.8194(5) 0.7369(4) 0.3802(5) 0.0453(11) Uani 1 1 d .
H33 H 0.8694 0.7299 0.4472 0.054 Uiso 1 1 calc R
O1 O 0.8310(3) 0.7487(2) 0.7462(2) 0.0281(6) Uani 1 1 d .
O2 O 0.6886(3) 0.7326(2) 0.8292(2) 0.0297(6) Uani 1 1 d .
O3 O 0.9379(3) 0.9965(3) 0.7269(2) 0.0393(7) Uani 1 1 d .
O4 O 0.5406(3) 0.7239(2) 0.58307(19) 0.0230(5) Uani 1 1 d .
O5 O 0.5733(3) 0.3370(2) 0.5952(2) 0.0255(6) Uani 1 1 d .
O6 O 0.1625(3) 0.7579(3) 0.3732(2) 0.0336(6) Uani 1 1 d .
O7 O 0.3781(3) 0.5539(2) 0.6698(2) 0.0244(5) Uani 1 1 d .
O8 O 0.6528(2) 0.5263(2) 0.49653(19) 0.0200(5) Uani 1 1 d .
O9 O 0.8758(3) 0.4824(3) 0.2193(2) 0.0418(8) Uani 1 1 d .
O1W O 0.5925(3) 0.4599(3) 0.8020(3) 0.0405(7) Uani 1 1 d .
H1WA H 0.5598 0.4987 0.8421 0.049 Uiso 1 1 d R
H1WB H 0.5447 0.3842 0.7797 0.049 Uiso 1 1 d R
O2W O 0.8433(3) 0.5184(3) 0.7713(2) 0.0325(6) Uani 1 1 d .
H2WA H 0.9301 0.5574 0.7902 0.039 Uiso 1 1 d R
H2WB H 0.8323 0.4431 0.7409 0.039 Uiso 1 1 d R
O3W O 0.4976(6) 0.6381(5) 0.9145(4) 0.0804(13) Uani 1 1 d .
H3WA H 0.5733 0.6784 0.9131 0.097 Uiso 1 1 d R
H3WB H 0.4315 0.6182 0.8522 0.097 Uiso 1 1 d R
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
O8 Pr1 O4 74.96(8) . .
O8 Pr1 O5 74.49(8) . .
O4 Pr1 O5 136.31(8) . .
O8 Pr1 O2 139.20(8) . .
O4 Pr1 O2 81.02(9) . .
O5 Pr1 O2 140.87(9) . .
O8 Pr1 O7 124.95(8) . .
O4 Pr1 O7 76.65(9) . .
O5 Pr1 O7 96.45(9) . .
O2 Pr1 O7 79.20(8) . .
O8 Pr1 O1 89.43(8) . .
O4 Pr1 O1 74.07(9) . .
O5 Pr1 O1 135.49(9) . .
O2 Pr1 O1 52.04(8) . .
O7 Pr1 O1 125.82(8) . .
O8 Pr1 O2W 95.50(9) . .
O4 Pr1 O2W 139.51(9) . .
O5 Pr1 O2W 73.99(9) . .
O2 Pr1 O2W 81.86(10) . .
O7 Pr1 O2W 134.86(9) . .
O1 Pr1 O2W 66.46(9) . .
O8 Pr1 O1W 142.53(9) . .
O4 Pr1 O1W 140.25(9) . .
O5 Pr1 O1W 69.26(10) . .
O2 Pr1 O1W 72.93(10) . .
O7 Pr1 O1W 69.45(9) . .
O1 Pr1 O1W 109.84(10) . .
O2W Pr1 O1W 65.91(10) . .
O8 Pr1 O8 76.03(8) . 2_666
O4 Pr1 O8 68.76(8) . 2_666
O5 Pr1 O8 74.06(8) . 2_666
O2 Pr1 O8 124.60(8) . 2_666
O7 Pr1 O8 49.84(8) . 2_666
O1 Pr1 O8 142.42(8) . 2_666
O2W Pr1 O8 148.06(8) . 2_666
O1W Pr1 O8 102.24(9) . 2_666
O8 Pr1 C23 100.73(9) . 2_666
O4 Pr1 C23 69.71(9) . 2_666
O5 Pr1 C23 86.22(9) . 2_666
O2 Pr1 C23 101.18(9) . 2_666
O7 Pr1 C23 24.50(9) . 2_666
O1 Pr1 C23 138.06(9) . 2_666
O2W Pr1 C23 150.01(9) . 2_666
O1W Pr1 C23 86.26(10) . 2_666
O8 Pr1 C23 25.40(8) 2_666 2_666
O8 Pr1 Pr1 40.36(6) . 2_666
O4 Pr1 Pr1 66.57(6) . 2_666
O5 Pr1 Pr1 69.89(6) . 2_666
O2 Pr1 Pr1 146.49(7) . 2_666
O7 Pr1 Pr1 85.05(6) . 2_666
O1 Pr1 Pr1 121.53(6) . 2_666
O2W Pr1 Pr1 128.60(7) . 2_666
O1W Pr1 Pr1 128.19(8) . 2_666
O8 Pr1 Pr1 35.66(5) 2_666 2_666
C23 Pr1 Pr1 60.59(7) 2_666 2_666
O1 C1 O2 121.9(3) . .
O1 C1 C2 119.2(3) . .
O2 C1 C2 118.8(3) . .
C3 C2 C4 119.9(3) . .
C3 C2 C1 119.3(3) . .
C4 C2 C1 120.8(3) . .
C2 C3 C4 121.6(3) . 2_777
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 2_777 .
C2 C4 C3 118.6(3) . 2_777
C2 C4 C5 122.0(3) . .
C3 C4 C5 119.4(3) 2_777 .
O3 C5 C6 121.3(4) . .
O3 C5 C4 119.8(4) . .
C6 C5 C4 118.8(3) . .
C7 C6 C11 118.7(4) . .
C7 C6 C5 123.0(4) . .
C11 C6 C5 118.1(4) . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.3(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.0(6) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.8(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C6 C11 C10 119.7(5) . .
C6 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
O4 C12 O5 125.9(3) . 2_666
O4 C12 C13 117.1(3) . .
O5 C12 C13 117.0(3) 2_666 .
C14 C13 C15 119.3(3) . .
C14 C13 C12 118.1(3) . .
C15 C13 C12 122.5(3) . .
C13 C14 C15 120.7(3) . 2_676
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 2_676 .
C13 C15 C14 120.0(3) . 2_676
C13 C15 C16 121.9(3) . .
C14 C15 C16 117.9(3) 2_676 .
O6 C16 C17 121.6(3) . .
O6 C16 C15 119.6(3) . .
C17 C16 C15 118.9(3) . .
C18 C17 C22 119.2(4) . .
C18 C17 C16 121.3(3) . .
C22 C17 C16 119.5(4) . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.3(5) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 120.2(5) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 120.3(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.1(4) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
O7 C23 O8 121.7(3) 2_666 .
O7 C23 C24 119.5(3) 2_666 .
O8 C23 C24 118.7(3) . .
O7 C23 Pr1 56.39(17) 2_666 2_666
O8 C23 Pr1 65.56(18) . 2_666
C24 C23 Pr1 172.5(2) . 2_666
C25 C24 C26 119.5(3) . .
C25 C24 C23 118.9(3) . .
C26 C24 C23 121.6(3) . .
C24 C25 C26 121.9(3) . 2_766
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 2_766 .
C25 C26 C24 118.7(3) 2_766 .
C25 C26 C27 117.1(3) 2_766 .
C24 C26 C27 124.2(3) . .
O9 C27 C28 121.1(4) . .
O9 C27 C26 119.1(4) . .
C28 C27 C26 119.8(3) . .
C33 C28 C29 119.9(4) . .
C33 C28 C27 121.7(4) . .
C29 C28 C27 118.4(4) . .
C30 C29 C28 119.5(5) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C31 C30 C29 120.3(6) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 122.5(6) . .
C30 C31 H31 118.7 . .
C32 C31 H31 118.7 . .
C31 C32 C33 117.2(6) . .
C31 C32 H32 121.4 . .
C33 C32 H32 121.4 . .
C28 C33 C32 120.6(5) . .
C28 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C1 O1 Pr1 92.8(2) . .
C1 O2 Pr1 93.2(2) . .
C12 O4 Pr1 141.9(2) . .
C12 O5 Pr1 135.2(2) 2_666 .
C23 O7 Pr1 99.1(2) 2_666 .
C23 O8 Pr1 161.2(2) . .
C23 O8 Pr1 89.0(2) . 2_666
Pr1 O8 Pr1 103.97(8) . 2_666
Pr1 O1W H1WA 113.1 . .
Pr1 O1W H1WB 117.2 . .
H1WA O1W H1WB 107.4 . .
Pr1 O2W H2WA 129.5 . .
Pr1 O2W H2WB 104.4 . .
H2WA O2W H2WB 107.5 . .
H3WA O3W H3WB 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O8 2.440(2) .
Pr1 O4 2.457(2) .
Pr1 O5 2.472(2) .
Pr1 O2 2.500(2) .
Pr1 O7 2.511(2) .
Pr1 O1 2.517(2) .
Pr1 O2W 2.548(3) .
Pr1 O1W 2.581(3) .
Pr1 O8 2.710(2) 2_666
Pr1 C23 2.977(3) 2_666
C1 O1 1.251(4) .
C1 O2 1.266(5) .
C1 C2 1.502(5) .
C2 C3 1.389(5) .
C2 C4 1.395(5) .
C3 C4 1.398(5) 2_777
C3 H3 0.9300 .
C4 C3 1.398(5) 2_777
C4 C5 1.516(5) .
C5 O3 1.206(5) .
C5 C6 1.496(6) .
C6 C7 1.383(7) .
C6 C11 1.394(6) .
C7 C8 1.393(7) .
C7 H7 0.9300 .
C8 C9 1.374(8) .
C8 H8 0.9300 .
C9 C10 1.352(8) .
C9 H9 0.9300 .
C10 C11 1.402(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O4 1.253(4) .
C12 O5 1.261(4) 2_666
C12 C13 1.521(4) .
C13 C14 1.391(5) .
C13 C15 1.394(5) .
C14 C15 1.400(5) 2_676
C14 H14 0.9300 .
C15 C14 1.400(5) 2_676
C15 C16 1.507(5) .
C16 O6 1.222(5) .
C16 C17 1.490(5) .
C17 C18 1.387(6) .
C17 C22 1.393(5) .
C18 C19 1.380(7) .
C18 H18 0.9300 .
C19 C20 1.381(8) .
C19 H19 0.9300 .
C20 C21 1.364(8) .
C20 H20 0.9300 .
C21 C22 1.386(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.250(4) 2_666
C23 O8 1.277(4) .
C23 C24 1.492(5) .
C23 Pr1 2.977(3) 2_666
C24 C25 1.380(5) .
C24 C26 1.398(5) .
C25 C26 1.391(5) 2_766
C25 H25 0.9300 .
C26 C25 1.391(5) 2_766
C26 C27 1.505(5) .
C27 O9 1.217(5) .
C27 C28 1.484(6) .
C28 C33 1.377(7) .
C28 C29 1.398(6) .
C29 C30 1.378(8) .
C29 H29 0.9300 .
C30 C31 1.338(8) .
C30 H30 0.9300 .
C31 C32 1.399(9) .
C31 H31 0.9300 .
C32 C33 1.402(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O5 C12 1.261(4) 2_666
O7 C23 1.250(4) 2_666
O8 Pr1 2.710(2) 2_666
O1W H1WA 0.8499 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8497 .
O3W H3WA 0.8501 .
O3W H3WB 0.8501 .
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
O1 C1 C2 C3 -160.8(4) . .
O2 C1 C2 C3 16.8(5) . .
O1 C1 C2 C4 16.6(5) . .
O2 C1 C2 C4 -165.8(4) . .
C4 C2 C3 C4 -0.2(6) . 2_777
C1 C2 C3 C4 177.3(3) . 2_777
C3 C2 C4 C3 0.2(6) . 2_777
C1 C2 C4 C3 -177.2(3) . 2_777
C3 C2 C4 C5 -175.9(3) . .
C1 C2 C4 C5 6.8(5) . .
C2 C4 C5 O3 76.2(5) . .
C3 C4 C5 O3 -99.8(4) 2_777 .
C2 C4 C5 C6 -107.4(4) . .
C3 C4 C5 C6 76.6(4) 2_777 .
O3 C5 C6 C7 156.2(4) . .
C4 C5 C6 C7 -20.1(5) . .
O3 C5 C6 C11 -20.1(6) . .
C4 C5 C6 C11 163.6(4) . .
C11 C6 C7 C8 2.3(7) . .
C5 C6 C7 C8 -174.0(4) . .
C6 C7 C8 C9 -2.2(8) . .
C7 C8 C9 C10 0.0(9) . .
C8 C9 C10 C11 1.9(9) . .
C7 C6 C11 C10 -0.4(7) . .
C5 C6 C11 C10 176.1(4) . .
C9 C10 C11 C6 -1.7(8) . .
O4 C12 C13 C14 33.3(5) . .
O5 C12 C13 C14 -145.4(3) 2_666 .
O4 C12 C13 C15 -149.9(3) . .
O5 C12 C13 C15 31.4(5) 2_666 .
C15 C13 C14 C15 -0.9(6) . 2_676
C12 C13 C14 C15 175.9(3) . 2_676
C14 C13 C15 C14 0.9(6) . 2_676
C12 C13 C15 C14 -175.8(3) . 2_676
C14 C13 C15 C16 -173.9(3) . .
C12 C13 C15 C16 9.4(5) . .
C13 C15 C16 O6 62.9(5) . .
C14 C15 C16 O6 -112.1(4) 2_676 .
C13 C15 C16 C17 -117.7(4) . .
C14 C15 C16 C17 67.4(4) 2_676 .
O6 C16 C17 C18 -165.8(4) . .
C15 C16 C17 C18 14.8(5) . .
O6 C16 C17 C22 11.2(5) . .
C15 C16 C17 C22 -168.3(3) . .
C22 C17 C18 C19 -1.7(7) . .
C16 C17 C18 C19 175.3(4) . .
C17 C18 C19 C20 1.0(8) . .
C18 C19 C20 C21 0.4(9) . .
C19 C20 C21 C22 -0.9(8) . .
C20 C21 C22 C17 0.2(7) . .
C18 C17 C22 C21 1.1(6) . .
C16 C17 C22 C21 -175.9(4) . .
O7 C23 C24 C25 -143.0(3) 2_666 .
O8 C23 C24 C25 35.6(5) . .
O7 C23 C24 C26 32.7(5) 2_666 .
O8 C23 C24 C26 -148.7(3) . .
C26 C24 C25 C26 0.4(6) . 2_766
C23 C24 C25 C26 176.2(3) . 2_766
C25 C24 C26 C25 -0.4(6) . 2_766
C23 C24 C26 C25 -176.1(3) . 2_766
C25 C24 C26 C27 -179.8(3) . .
C23 C24 C26 C27 4.5(5) . .
C25 C26 C27 O9 53.8(5) 2_766 .
C24 C26 C27 O9 -126.7(4) . .
C25 C26 C27 C28 -122.8(4) 2_766 .
C24 C26 C27 C28 56.6(5) . .
O9 C27 C28 C33 -166.4(4) . .
C26 C27 C28 C33 10.1(6) . .
O9 C27 C28 C29 12.2(6) . .
C26 C27 C28 C29 -171.2(4) . .
C33 C28 C29 C30 -0.5(7) . .
C27 C28 C29 C30 -179.2(4) . .
C28 C29 C30 C31 0.9(8) . .
C29 C30 C31 C32 -0.4(9) . .
C30 C31 C32 C33 -0.4(9) . .
C29 C28 C33 C32 -0.3(7) . .
C27 C28 C33 C32 178.3(4) . .
C31 C32 C33 C28 0.8(8) . .
O2 C1 O1 Pr1 -2.4(4) . .
C2 C1 O1 Pr1 175.2(3) . .
O8 Pr1 O1 C1 166.8(2) . .
O4 Pr1 O1 C1 92.2(2) . .
O5 Pr1 O1 C1 -126.3(2) . .
O2 Pr1 O1 C1 1.3(2) . .
O7 Pr1 O1 C1 32.4(3) . .
O2W Pr1 O1 C1 -97.0(2) . .
O1W Pr1 O1 C1 -46.1(2) . .
O8 Pr1 O1 C1 100.9(2) 2_666 .
C23 Pr1 O1 C1 61.2(3) 2_666 .
Pr1 Pr1 O1 C1 140.9(2) 2_666 .
O1 C1 O2 Pr1 2.4(4) . .
C2 C1 O2 Pr1 -175.2(3) . .
O8 Pr1 O2 C1 -23.8(3) . .
O4 Pr1 O2 C1 -78.0(2) . .
O5 Pr1 O2 C1 117.0(2) . .
O7 Pr1 O2 C1 -156.0(2) . .
O1 Pr1 O2 C1 -1.3(2) . .
O2W Pr1 O2 C1 65.1(2) . .
O1W Pr1 O2 C1 132.4(2) . .
O8 Pr1 O2 C1 -134.3(2) 2_666 .
C23 Pr1 O2 C1 -145.1(2) 2_666 .
Pr1 Pr1 O2 C1 -92.6(2) 2_666 .
O5 C12 O4 Pr1 8.9(6) 2_666 .
C13 C12 O4 Pr1 -169.6(2) . .
O8 Pr1 O4 C12 33.3(4) . .
O5 Pr1 O4 C12 -13.7(4) . .
O2 Pr1 O4 C12 -180.0(4) . .
O7 Pr1 O4 C12 -99.1(4) . .
O1 Pr1 O4 C12 127.1(4) . .
O2W Pr1 O4 C12 114.0(4) . .
O1W Pr1 O4 C12 -130.9(4) . .
O8 Pr1 O4 C12 -47.3(4) 2_666 .
C23 Pr1 O4 C12 -74.5(4) 2_666 .
Pr1 Pr1 O4 C12 -8.7(4) 2_666 .
O8 Pr1 O5 C12 -37.9(3) . 2_666
O4 Pr1 O5 C12 9.3(4) . 2_666
O2 Pr1 O5 C12 167.4(3) . 2_666
O7 Pr1 O5 C12 86.7(3) . 2_666
O1 Pr1 O5 C12 -110.6(3) . 2_666
O2W Pr1 O5 C12 -138.4(3) . 2_666
O1W Pr1 O5 C12 151.8(4) . 2_666
O8 Pr1 O5 C12 41.7(3) 2_666 2_666
C23 Pr1 O5 C12 64.3(3) 2_666 2_666
Pr1 Pr1 O5 C12 4.3(3) 2_666 2_666
O8 Pr1 O7 C23 9.6(2) . 2_666
O4 Pr1 O7 C23 70.2(2) . 2_666
O5 Pr1 O7 C23 -65.9(2) . 2_666
O2 Pr1 O7 C23 153.4(2) . 2_666
O1 Pr1 O7 C23 128.9(2) . 2_666
O2W Pr1 O7 C23 -139.7(2) . 2_666
O1W Pr1 O7 C23 -130.9(2) . 2_666
O8 Pr1 O7 C23 -3.11(18) 2_666 2_666
Pr1 Pr1 O7 C23 3.2(2) 2_666 2_666
O7 C23 O8 Pr1 139.8(5) 2_666 .
C24 C23 O8 Pr1 -38.8(8) . .
Pr1 C23 O8 Pr1 134.4(7) 2_666 .
O7 C23 O8 Pr1 5.4(3) 2_666 2_666
C24 C23 O8 Pr1 -173.2(3) . 2_666
O4 Pr1 O8 C23 156.1(7) . .
O5 Pr1 O8 C23 -55.5(7) . .
O2 Pr1 O8 C23 100.1(7) . .
O7 Pr1 O8 C23 -142.6(7) . .
O1 Pr1 O8 C23 82.4(7) . .
O2W Pr1 O8 C23 16.2(7) . .
O1W Pr1 O8 C23 -40.6(7) . .
O8 Pr1 O8 C23 -132.5(7) 2_666 .
C23 Pr1 O8 C23 -138.5(6) 2_666 .
Pr1 Pr1 O8 C23 -132.5(7) 2_666 .
O4 Pr1 O8 Pr1 -71.36(9) . 2_666
O5 Pr1 O8 Pr1 77.02(9) . 2_666
O2 Pr1 O8 Pr1 -127.39(12) . 2_666
O7 Pr1 O8 Pr1 -10.01(13) . 2_666
O1 Pr1 O8 Pr1 -145.01(9) . 2_666
O2W Pr1 O8 Pr1 148.71(9) . 2_666
O1W Pr1 O8 Pr1 91.97(15) . 2_666
O8 Pr1 O8 Pr1 0.0 2_666 2_666
C23 Pr1 O8 Pr1 -5.96(10) 2_666 2_666
