#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211873.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_7211873
loop_
_publ_author_name
'Wang, Zhuo'
'Xing, Yong-Heng'
'Wang, Chun-Guang'
'Sun, Li-Xian'
'Zhang, Jian'
'Ge, Mao-Fa'
'Niu, Shu-Yun'
_publ_section_title
;
 Synthesis, structure and luminescent properties of coordination polymers
 with 1,2-benzenedicarboxylic acid and a series of flexible dicarboxylate
 ligands
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              762
_journal_paper_doi               10.1039/b916127a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C28 H23 O21 Pr3'
_chemical_formula_weight         1118.19
_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                115.50(3)
_cell_angle_beta                 91.29(3)
_cell_angle_gamma                115.05(3)
_cell_formula_units_Z            2
_cell_length_a                   11.542(2)
_cell_length_b                   13.199(3)
_cell_length_c                   13.687(3)
_cell_measurement_reflns_used    16241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     1650.6(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16241
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_correction_T_min  0.4821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.7969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                6478
_reflns_number_total             7460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916127a.txt
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1650.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211873
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 0.64622(2) 0.14788(2) 0.47707(2) 0.01242(6) Uani 1 1 d .
Pr2 Pr 1.00014(2) 0.14928(2) 0.39867(2) 0.01444(6) Uani 1 1 d .
Pr3 Pr 0.45345(2) 0.33002(2) 0.51112(2) 0.01335(6) Uani 1 1 d .
C1 C 0.4640(5) 0.0822(4) 0.2795(4) 0.0159(9) Uani 1 1 d .
C2 C 0.3707(5) 0.0293(5) 0.1713(4) 0.0188(10) Uani 1 1 d .
C3 C 0.3857(6) -0.0560(5) 0.0753(5) 0.0317(13) Uani 1 1 d .
H3A H 0.4537 -0.0752 0.0805 0.038 Uiso 1 1 calc R
C4 C 0.3008(7) -0.1133(6) -0.0285(5) 0.0401(15) Uani 1 1 d .
H4A H 0.3157 -0.1663 -0.0924 0.048 Uiso 1 1 calc R
C5 C 0.1953(6) -0.0924(6) -0.0375(5) 0.0361(14) Uani 1 1 d .
H5A H 0.1369 -0.1329 -0.1066 0.043 Uiso 1 1 calc R
C6 C 0.1776(5) -0.0099(5) 0.0581(4) 0.0280(12) Uani 1 1 d .
H6A H 0.1054 0.0035 0.0525 0.034 Uiso 1 1 calc R
C7 C 0.2634(5) 0.0529(4) 0.1612(4) 0.0193(10) Uani 1 1 d .
C8 C 0.2427(5) 0.1494(5) 0.2566(4) 0.0187(10) Uani 1 1 d .
C9 C 0.9594(4) -0.1546(4) 0.3461(4) 0.0165(9) Uani 1 1 d .
C10 C 0.9867(5) -0.2123(4) 0.2358(4) 0.0188(10) Uani 1 1 d .
C11 C 1.0824(5) -0.2526(5) 0.2230(4) 0.0209(10) Uani 1 1 d .
C12 C 1.0969(6) -0.3173(6) 0.1168(5) 0.0333(13) Uani 1 1 d .
H12A H 1.1602 -0.3444 0.1081 0.050 Uiso 1 1 calc R
C13 C 1.0169(7) -0.3413(6) 0.0238(5) 0.0383(15) Uani 1 1 d .
H13A H 1.0265 -0.3849 -0.0472 0.046 Uiso 1 1 calc R
C14 C 0.9229(6) -0.3006(6) 0.0360(5) 0.0364(14) Uani 1 1 d .
H14A H 0.8687 -0.3175 -0.0264 0.044 Uiso 1 1 calc R
C15 C 0.9103(6) -0.2343(5) 0.1424(5) 0.0288(12) Uani 1 1 d .
H15A H 0.8495 -0.2042 0.1509 0.035 Uiso 1 1 calc R
C16 C 1.1748(5) -0.2188(5) 0.3231(4) 0.0204(10) Uiso 1 1 d .
C17 C 0.2689(5) 0.0423(4) 0.7420(4) 0.0175(9) Uiso 1 1 d .
C18 C 0.5043(4) 0.1828(4) 0.6656(4) 0.0143(9) Uani 1 1 d .
C19 C 0.4919(5) 0.2308(4) 0.7843(4) 0.0168(9) Uani 1 1 d .
C20 C 0.3903(5) 0.1641(4) 0.8208(4) 0.0180(10) Uani 1 1 d .
C21 C 0.3934(6) 0.2152(5) 0.9340(4) 0.0278(12) Uani 1 1 d .
H21A H 0.312(6) 0.165(5) 0.968(5) 0.033 Uiso 1 1 d .
C22 C 0.4974(7) 0.3331(6) 1.0113(5) 0.0504(19) Uani 1 1 d .
H22A H 0.5007 0.3666 1.0872 0.076 Uiso 1 1 calc R
C23 C 0.5964(7) 0.4000(6) 0.9735(6) 0.054(2) Uani 1 1 d .
H23A H 0.6660 0.4796 1.0246 0.065 Uiso 1 1 calc R
C24 C 0.5936(6) 0.3506(5) 0.8615(5) 0.0301(12) Uani 1 1 d .
H24A H 0.6600 0.3976 0.8375 0.036 Uiso 1 1 calc R
C25 C 0.8909(5) 0.3152(4) 0.3884(4) 0.0183(10) Uani 1 1 d .
C26 C 0.8247(5) 0.3905(5) 0.3836(5) 0.0242(11) Uani 1 1 d .
H26A H 0.7554 0.3382 0.3149 0.029 Uiso 1 1 calc R
H26B H 0.8892 0.4652 0.3808 0.029 Uiso 1 1 calc R
C27 C 0.7643(5) 0.4348(5) 0.4823(4) 0.0200(10) Uiso 1 1 d .
H27A H 0.8334 0.4800 0.5512 0.024 Uiso 1 1 calc R
C28 C 0.7246(5) 0.5307(4) 0.4796(4) 0.0153(9) Uiso 1 1 d .
O1 O 0.4274(3) 0.1130(3) 0.3703(3) 0.0159(7) Uani 1 1 d .
O1W O 0.2253(4) 0.1281(3) 0.4720(3) 0.0208(8) Uani 1 1 d .
H1WB H 0.232(6) 0.068(6) 0.447(5) 0.025 Uiso 1 1 d .
H1WA H 0.214(6) 0.124(5) 0.527(5) 0.025 Uiso 1 1 d .
O2 O 0.5749(3) 0.0902(3) 0.2769(3) 0.0209(7) Uani 1 1 d .
O2W O 0.3430(4) 0.3699(4) 0.6801(3) 0.0366(10) Uani 1 1 d .
H2WA H 0.2625 0.3257 0.6566 0.055 Uiso 1 1 calc R
H2WB H 0.4111 0.4254 0.7231 0.044 Uiso 1 1 d R
O3W O 0.6111(4) 0.5269(3) 0.6944(3) 0.0306(9) Uani 1 1 d .
H3WA H 0.6226 0.5918 0.6928 0.037 Uiso 1 1 calc R
H3WB H 0.6794 0.5239 0.7056 0.046 Uiso 1 1 d R
O3 O 0.3405(3) 0.2562(3) 0.3233(3) 0.0205(7) Uani 1 1 d .
O4W O 0.8536(4) 0.5556(4) 0.7635(4) 0.0335(10) Uani 1 1 d .
H4WB H 0.864(7) 0.501(7) 0.739(6) 0.050 Uiso 1 1 d .
H4WA H 0.928(7) 0.611(7) 0.751(6) 0.050 Uiso 1 1 d .
O4 O 0.1250(4) 0.1207(4) 0.2638(3) 0.0295(8) Uiso 1 1 d .
O5 O 0.9525(4) -0.2075(3) 0.4060(3) 0.0238(8) Uani 1 1 d .
O6 O 0.9348(4) -0.0632(3) 0.3740(3) 0.0244(8) Uani 1 1 d .
O7 O 1.2206(3) -0.1091(3) 0.4073(3) 0.0224(7) Uiso 1 1 d .
O8 O 1.2084(3) -0.2990(3) 0.3220(3) 0.0234(7) Uiso 1 1 d .
O9 O 0.2594(3) -0.0082(3) 0.6374(3) 0.0196(7) Uiso 1 1 d .
O10 O 0.1740(4) -0.0035(3) 0.7800(3) 0.0256(8) Uiso 1 1 d .
O11 O 0.5142(4) 0.2489(3) 0.6203(3) 0.0232(8) Uani 1 1 d .
O12 O 0.5164(3) 0.0832(3) 0.6165(3) 0.0178(7) Uiso 1 1 d .
O13 O 0.8690(3) 0.2705(3) 0.4566(3) 0.0215(7) Uani 1 1 d .
O14 O 0.9643(3) 0.2944(3) 0.3256(3) 0.0217(7) Uani 1 1 d .
O15 O 0.6591(3) 0.3356(3) 0.4862(3) 0.0172(7) Uiso 1 1 d .
O16 O 0.6031(3) 0.4966(3) 0.4619(3) 0.0177(7) Uiso 1 1 d .
O17 O 0.8109(3) 0.6378(3) 0.4973(3) 0.0215(7) Uiso 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'
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
O15 Pr1 O12 137.10(11) . 2_656
O15 Pr1 O13 72.58(11) . .
O12 Pr1 O13 132.97(11) 2_656 .
O15 Pr1 O9 130.38(11) . 2_656
O12 Pr1 O9 67.19(11) 2_656 2_656
O13 Pr1 O9 66.67(11) . 2_656
O15 Pr1 O2 75.06(12) . .
O12 Pr1 O2 75.62(12) 2_656 .
O13 Pr1 O2 82.83(12) . .
O9 Pr1 O2 72.95(11) 2_656 .
O15 Pr1 O7 133.19(12) . 2_756
O12 Pr1 O7 88.77(11) 2_656 2_756
O13 Pr1 O7 81.43(11) . 2_756
O9 Pr1 O7 66.83(11) 2_656 2_756
O2 Pr1 O7 139.78(11) . 2_756
O15 Pr1 O8 84.39(11) . 2_756
O12 Pr1 O8 130.40(11) 2_656 2_756
O13 Pr1 O8 75.27(12) . 2_756
O9 Pr1 O8 110.35(11) 2_656 2_756
O2 Pr1 O8 153.63(11) . 2_756
O7 Pr1 O8 51.14(11) 2_756 2_756
O15 Pr1 O1 65.69(11) . .
O12 Pr1 O1 71.51(11) 2_656 .
O13 Pr1 O1 122.76(11) . .
O9 Pr1 O1 115.82(11) 2_656 .
O2 Pr1 O1 50.30(10) . .
O7 Pr1 O1 155.38(11) 2_756 .
O8 Pr1 O1 133.83(10) 2_756 .
O15 Pr1 O12 113.06(10) . .
O12 Pr1 O12 68.36(12) 2_656 .
O13 Pr1 O12 144.11(11) . .
O9 Pr1 O12 116.53(10) 2_656 .
O2 Pr1 O12 133.03(11) . .
O7 Pr1 O12 69.31(10) 2_756 .
O8 Pr1 O12 70.33(11) 2_756 .
O1 Pr1 O12 89.30(10) . .
O15 Pr1 O11 65.72(10) . .
O12 Pr1 O11 100.81(11) 2_656 .
O13 Pr1 O11 126.21(11) . .
O9 Pr1 O11 163.89(10) 2_656 .
O2 Pr1 O11 115.70(10) . .
O7 Pr1 O11 103.43(11) 2_756 .
O8 Pr1 O11 68.46(11) 2_756 .
O1 Pr1 O11 67.41(10) . .
O12 Pr1 O11 47.44(9) . .
O15 Pr1 C16 108.91(13) . 2_756
O12 Pr1 C16 110.54(13) 2_656 2_756
O13 Pr1 C16 76.59(13) . 2_756
O9 Pr1 C16 88.23(12) 2_656 2_756
O2 Pr1 C16 156.41(12) . 2_756
O7 Pr1 C16 25.50(12) 2_756 2_756
O8 Pr1 C16 25.65(12) 2_756 2_756
O1 Pr1 C16 153.05(12) . 2_756
O12 Pr1 C16 68.01(12) . 2_756
O11 Pr1 C16 86.12(12) . 2_756
O15 Pr1 C1 69.78(12) . .
O12 Pr1 C1 70.43(12) 2_656 .
O13 Pr1 C1 103.76(13) . .
O9 Pr1 C1 93.39(12) 2_656 .
O2 Pr1 C1 24.73(11) . .
O7 Pr1 C1 156.03(12) 2_756 .
O8 Pr1 C1 152.79(11) 2_756 .
O1 Pr1 C1 25.65(11) . .
O12 Pr1 C1 111.45(12) . .
O11 Pr1 C1 92.40(12) . .
C16 Pr1 C1 178.35(13) 2_756 .
O4 Pr2 O5 132.09(13) 1_655 2_756
O4 Pr2 O17 84.05(13) 1_655 2_766
O5 Pr2 O17 70.68(12) 2_756 2_766
O4 Pr2 O6 91.17(13) 1_655 .
O5 Pr2 O6 82.06(12) 2_756 .
O17 Pr2 O6 137.33(12) 2_766 .
O4 Pr2 O10 77.58(13) 1_655 2_656
O5 Pr2 O10 143.68(12) 2_756 2_656
O17 Pr2 O10 142.35(12) 2_766 2_656
O6 Pr2 O10 76.17(12) . 2_656
O4 Pr2 O13 133.53(12) 1_655 .
O5 Pr2 O13 84.21(12) 2_756 .
O17 Pr2 O13 83.34(11) 2_766 .
O6 Pr2 O13 126.70(11) . .
O10 Pr2 O13 85.95(12) 2_656 .
O4 Pr2 O9 126.06(12) 1_655 2_656
O5 Pr2 O9 94.35(12) 2_756 2_656
O17 Pr2 O9 145.29(11) 2_766 2_656
O6 Pr2 O9 66.41(11) . 2_656
O10 Pr2 O9 50.32(11) 2_656 2_656
O13 Pr2 O9 63.66(11) . 2_656
O4 Pr2 O14 83.95(11) 1_655 .
O5 Pr2 O14 123.57(11) 2_756 .
O17 Pr2 O14 73.19(11) 2_766 .
O6 Pr2 O14 148.53(12) . .
O10 Pr2 O14 72.42(11) 2_656 .
O13 Pr2 O14 49.58(10) . .
O9 Pr2 O14 91.57(10) 2_656 .
O4 Pr2 O1W 67.99(12) 1_655 1_655
O5 Pr2 O1W 65.56(11) 2_756 1_655
O17 Pr2 O1W 71.15(11) 2_766 1_655
O6 Pr2 O1W 67.83(11) . 1_655
O10 Pr2 O1W 128.55(11) 2_656 1_655
O13 Pr2 O1W 145.26(11) . 1_655
O9 Pr2 O1W 132.00(10) 2_656 1_655
O14 Pr2 O1W 136.24(10) . 1_655
O4 Pr2 C17 100.85(14) 1_655 2_656
O5 Pr2 C17 118.90(13) 2_756 2_656
O17 Pr2 C17 155.86(12) 2_766 2_656
O6 Pr2 C17 66.61(13) . 2_656
O10 Pr2 C17 24.99(12) 2_656 2_656
O13 Pr2 C17 76.17(12) . 2_656
O9 Pr2 C17 25.63(12) 2_656 2_656
O14 Pr2 C17 83.76(12) . 2_656
O1W Pr2 C17 132.70(11) 1_655 2_656
O4 Pr2 C25 108.49(13) 1_655 .
O5 Pr2 C25 104.98(12) 2_756 .
O17 Pr2 C25 77.66(12) 2_766 .
O6 Pr2 C25 142.61(12) . .
O10 Pr2 C25 77.49(13) 2_656 .
O13 Pr2 C25 25.04(12) . .
O9 Pr2 C25 76.38(11) 2_656 .
O14 Pr2 C25 24.56(11) . .
O1W Pr2 C25 148.80(12) 1_655 .
C17 Pr2 C25 78.38(13) 2_656 .
O15 Pr3 O11 71.21(12) . .
O15 Pr3 O3 102.05(12) . .
O11 Pr3 O3 140.03(11) . .
O15 Pr3 O16 125.56(11) . 2_666
O11 Pr3 O16 139.34(11) . 2_666
O3 Pr3 O16 77.45(11) . 2_666
O15 Pr3 O16 64.15(10) . .
O11 Pr3 O16 128.40(11) . .
O3 Pr3 O16 75.85(12) . .
O16 Pr3 O16 63.13(12) 2_666 .
O15 Pr3 O1 67.10(11) . .
O11 Pr3 O1 74.11(11) . .
O3 Pr3 O1 67.36(11) . .
O16 Pr3 O1 144.70(11) 2_666 .
O16 Pr3 O1 108.83(11) . .
O15 Pr3 O3W 78.94(12) . .
O11 Pr3 O3W 74.24(12) . .
O3 Pr3 O3W 144.75(11) . .
O16 Pr3 O3W 73.96(11) 2_666 .
O16 Pr3 O3W 73.07(12) . .
O1 Pr3 O3W 139.33(11) . .
O15 Pr3 O2W 134.64(12) . .
O11 Pr3 O2W 71.68(12) . .
O3 Pr3 O2W 123.17(12) . .
O16 Pr3 O2W 72.81(12) 2_666 .
O16 Pr3 O2W 126.49(12) . .
O1 Pr3 O2W 124.68(12) . .
O3W Pr3 O2W 66.58(13) . .
O15 Pr3 O1W 127.61(11) . .
O11 Pr3 O1W 77.68(12) . .
O3 Pr3 O1W 76.53(12) . .
O16 Pr3 O1W 105.56(11) 2_666 .
O16 Pr3 O1W 151.89(11) . .
O1 Pr3 O1W 64.36(11) . .
O3W Pr3 O1W 130.95(13) . .
O2W Pr3 O1W 66.76(13) . .
O15 Pr3 Pr1 36.36(8) . .
O11 Pr3 Pr1 45.81(8) . .
O3 Pr3 Pr1 105.75(8) . .
O16 Pr3 Pr1 161.77(8) 2_666 .
O16 Pr3 Pr1 99.81(7) . .
O1 Pr3 Pr1 43.72(8) . .
O3W Pr3 Pr1 95.62(9) . .
O2W Pr3 Pr1 117.35(9) . .
O1W Pr3 Pr1 92.58(8) . .
O2 C1 O1 121.7(4) . .
O2 C1 C2 118.0(4) . .
O1 C1 C2 120.2(4) . .
O2 C1 Pr1 58.0(2) . .
O1 C1 Pr1 64.0(2) . .
C2 C1 Pr1 171.2(3) . .
C3 C2 C7 118.1(5) . .
C3 C2 C1 117.0(4) . .
C7 C2 C1 124.7(4) . .
C2 C3 C4 121.1(5) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C5 C4 C3 120.6(5) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 118.7(5) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C7 C6 C5 122.0(5) . .
C7 C6 H6A 119.0 . .
C5 C6 H6A 119.0 . .
C6 C7 C2 119.4(5) . .
C6 C7 C8 117.6(4) . .
C2 C7 C8 122.9(4) . .
O3 C8 O4 123.0(4) . .
O3 C8 C7 119.6(4) . .
O4 C8 C7 117.3(4) . .
O6 C9 O5 122.3(5) . .
O6 C9 C10 120.4(4) . .
O5 C9 C10 117.1(4) . .
C15 C10 C11 119.3(5) . .
C15 C10 C9 119.2(4) . .
C11 C10 C9 121.4(4) . .
C12 C11 C10 119.9(5) . .
C12 C11 C16 119.7(4) . .
C10 C11 C16 120.3(4) . .
C13 C12 C11 120.0(5) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C14 C13 C12 120.4(5) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C15 119.4(5) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C10 C15 C14 121.1(5) . .
C10 C15 H15A 119.5 . .
C14 C15 H15A 119.5 . .
O7 C16 O8 120.9(5) . .
O7 C16 C11 119.1(4) . .
O8 C16 C11 119.9(4) . .
O7 C16 Pr1 59.5(3) . 2_756
O8 C16 Pr1 61.4(3) . 2_756
C11 C16 Pr1 178.5(3) . 2_756
O10 C17 O9 120.8(4) . .
O10 C17 C20 119.0(4) . .
O9 C17 C20 120.0(4) . .
O10 C17 Pr2 56.8(3) . 2_656
O9 C17 Pr2 65.1(3) . 2_656
C20 C17 Pr2 164.3(3) . 2_656
O11 C18 O12 120.4(4) . .
O11 C18 C19 118.7(4) . .
O12 C18 C19 120.6(4) . .
C24 C19 C20 119.2(5) . .
C24 C19 C18 115.5(4) . .
C20 C19 C18 125.3(4) . .
C19 C20 C21 120.1(5) . .
C19 C20 C17 122.7(4) . .
C21 C20 C17 117.0(4) . .
C22 C21 C20 120.4(5) . .
C22 C21 H21A 117(3) . .
C20 C21 H21A 123(3) . .
C23 C22 C21 118.9(6) . .
C23 C22 H22A 120.6 . .
C21 C22 H22A 120.6 . .
C24 C23 C22 121.0(6) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C19 120.2(5) . .
C23 C24 H24A 119.9 . .
C19 C24 H24A 119.9 . .
O14 C25 O13 120.2(4) . .
O14 C25 C26 120.7(4) . .
O13 C25 C26 119.1(4) . .
O14 C25 Pr2 62.9(2) . .
O13 C25 Pr2 57.4(2) . .
C26 C25 Pr2 175.0(3) . .
C25 C26 C27 114.7(4) . .
C25 C26 H26A 108.6 . .
C27 C26 H26A 108.6 . .
C25 C26 H26B 108.6 . .
C27 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
O15 C27 C28 110.9(4) . .
O15 C27 C26 113.7(4) . .
C28 C27 C26 109.4(4) . .
O15 C27 H27A 107.5 . .
C28 C27 H27A 107.5 . .
C26 C27 H27A 107.5 . .
O17 C28 O16 123.1(4) . .
O17 C28 C27 120.1(4) . .
O16 C28 C27 116.7(4) . .
C1 O1 Pr3 128.8(3) . .
C1 O1 Pr1 90.4(3) . .
Pr3 O1 Pr1 94.53(11) . .
Pr3 O1W Pr2 111.30(12) . 1_455
Pr3 O1W H1WB 110(4) . .
Pr2 O1W H1WB 126(5) 1_455 .
Pr3 O1W H1WA 112(4) . .
Pr2 O1W H1WA 104(4) 1_455 .
H1WB O1W H1WA 92(6) . .
C1 O2 Pr1 97.2(3) . .
Pr3 O2W H2WA 109.5 . .
Pr3 O2W H2WB 92.1 . .
H2WA O2W H2WB 157.6 . .
Pr3 O3W H3WA 109.5 . .
Pr3 O3W H3WB 109.4 . .
H3WA O3W H3WB 114.0 . .
C8 O3 Pr3 128.6(3) . .
H4WB O4W H4WA 97(7) . .
C8 O4 Pr2 141.0(3) . 1_455
C9 O5 Pr2 139.2(3) . 2_756
C9 O6 Pr2 148.5(3) . .
C16 O7 Pr1 95.0(3) . 2_756
C16 O8 Pr1 92.9(3) . 2_756
C17 O9 Pr1 129.2(3) . 2_656
C17 O9 Pr2 89.3(3) . 2_656
Pr1 O9 Pr2 109.88(12) 2_656 2_656
C17 O10 Pr2 98.2(3) . 2_656
C18 O11 Pr3 160.5(3) . .
C18 O11 Pr1 92.3(3) . .
Pr3 O11 Pr1 95.09(12) . .
C18 O12 Pr1 132.4(3) . 2_656
C18 O12 Pr1 96.0(3) . .
Pr1 O12 Pr1 111.64(12) 2_656 .
C25 O13 Pr1 124.9(3) . .
C25 O13 Pr2 97.6(3) . .
Pr1 O13 Pr2 114.60(12) . .
C25 O14 Pr2 92.6(3) . .
C27 O15 Pr1 128.7(3) . .
C27 O15 Pr3 124.2(3) . .
Pr1 O15 Pr3 107.02(13) . .
C28 O16 Pr3 115.1(3) . 2_666
C28 O16 Pr3 118.7(3) . .
Pr3 O16 Pr3 116.87(12) 2_666 .
C28 O17 Pr2 157.5(3) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O15 2.366(3) .
Pr1 O12 2.479(4) 2_656
Pr1 O13 2.491(3) .
Pr1 O9 2.516(3) 2_656
Pr1 O2 2.517(3) .
Pr1 O7 2.527(3) 2_756
Pr1 O8 2.568(4) 2_756
Pr1 O1 2.645(3) .
Pr1 O12 2.658(3) .
Pr1 O11 2.747(4) .
Pr1 C16 2.920(5) 2_756
Pr1 C1 2.944(5) .
Pr2 O4 2.368(4) 1_655
Pr2 O5 2.417(4) 2_756
Pr2 O17 2.430(4) 2_766
Pr2 O6 2.436(3) .
Pr2 O10 2.485(4) 2_656
Pr2 O13 2.549(3) .
Pr2 O9 2.665(4) 2_656
Pr2 O14 2.673(3) .
Pr2 O1W 2.930(4) 1_655
Pr2 C17 2.938(5) 2_656
Pr2 C25 3.000(4) .
Pr3 O15 2.380(3) .
Pr3 O11 2.416(3) .
Pr3 O3 2.424(4) .
Pr3 O16 2.520(3) 2_666
Pr3 O16 2.526(3) .
Pr3 O1 2.549(3) .
Pr3 O3W 2.556(4) .
Pr3 O2W 2.628(4) .
Pr3 O1W 2.662(4) .
C1 O2 1.241(5) .
C1 O1 1.274(6) .
C1 C2 1.497(7) .
C2 C3 1.388(7) .
C2 C7 1.417(6) .
C3 C4 1.392(8) .
C3 H3A 0.9300 .
C4 C5 1.371(8) .
C4 H4A 0.9300 .
C5 C6 1.384(8) .
C5 H5A 0.9300 .
C6 C7 1.376(7) .
C6 H6A 0.9300 .
C7 C8 1.491(7) .
C8 O3 1.262(6) .
C8 O4 1.265(6) .
C9 O6 1.256(5) .
C9 O5 1.272(6) .
C9 C10 1.481(7) .
C10 C15 1.382(7) .
C10 C11 1.400(6) .
C11 C12 1.390(7) .
C11 C16 1.489(7) .
C12 C13 1.388(8) .
C12 H12A 0.9300 .
C13 C14 1.385(8) .
C13 H13A 0.9300 .
C14 C15 1.388(8) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 O7 1.262(6) .
C16 O8 1.266(6) .
C16 Pr1 2.920(5) 2_756
C17 O10 1.254(6) .
C17 O9 1.271(6) .
C17 C20 1.497(7) .
C17 Pr2 2.938(5) 2_656
C18 O11 1.243(5) .
C18 O12 1.263(5) .
C18 C19 1.504(7) .
C19 C24 1.388(7) .
C19 C20 1.389(6) .
C20 C21 1.390(7) .
C21 C22 1.388(8) .
C21 H21A 1.14(6) .
C22 C23 1.385(9) .
C22 H22A 0.9300 .
C23 C24 1.376(8) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 O14 1.248(6) .
C25 O13 1.281(6) .
C25 C26 1.508(6) .
C26 C27 1.536(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O15 1.382(6) .
C27 C28 1.532(6) .
C27 H27A 0.9800 .
C28 O17 1.245(6) .
C28 O16 1.258(5) .
O1W Pr2 2.930(4) 1_455
O1W H1WB 0.76(6) .
O1W H1WA 0.79(6) .
O2W H2WA 0.8200 .
O2W H2WB 0.7884 .
O3W H3WA 0.8200 .
O3W H3WB 0.8201 .
O4W H4WB 0.72(7) .
O4W H4WA 0.94(7) .
O4 Pr2 2.368(4) 1_455
O5 Pr2 2.417(4) 2_756
O7 Pr1 2.527(3) 2_756
O8 Pr1 2.568(4) 2_756
O9 Pr1 2.516(3) 2_656
O9 Pr2 2.665(4) 2_656
O10 Pr2 2.485(4) 2_656
O12 Pr1 2.479(4) 2_656
O16 Pr3 2.520(3) 2_666
O17 Pr2 2.430(4) 2_766
