#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210559.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_7210559
loop_
_publ_author_name
'Li, Zhao-Hao'
'Zhang, Tian'
'Xue, Li-Ping'
'Miao, Shao-Bin'
'Zhao, Bang-Tun'
'Kan, Jian'
'Su, Wei-Ping'
_publ_section_title
;
 Three-dimensional pillared layered supramolecular networks comprising
 polymeric layers and tetrameric {H2O}4 pillars
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7423
_journal_paper_doi               10.1039/c3ce40645h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 O15 Pr2 S3'
_chemical_formula_weight         846.28
_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                100.259(2)
_cell_angle_beta                 102.113(2)
_cell_angle_gamma                103.114(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0148(15)
_cell_length_b                   10.4259(18)
_cell_length_c                   13.458(2)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.468
_cell_measurement_theta_min      0.177
_cell_volume                     1170.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8261
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.461
_exptl_absorpt_correction_T_max  0.5176
_exptl_absorpt_correction_T_min  0.2621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_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)+(0.0271P)²+2.9358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3951
_reflns_number_total             4238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40645h.txt
_cod_data_source_block           b
_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_sg_symbol_H-M      P-1
_cod_database_code               7210559
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 1.02504(2) 0.212997(19) 0.022838(15) 0.01304(7) Uani 1 1 d .
Pr2 Pr 0.64092(2) 0.394558(19) -0.077956(14) 0.01284(7) Uani 1 1 d .
S1 S 0.95676(17) 0.62976(15) 0.42247(9) 0.0444(3) Uani 1 1 d .
S2 S 0.7747(3) -0.02253(19) -0.48550(10) 0.0744(6) Uani 1 1 d .
S3 S 0.6410(2) 0.17694(17) 0.35419(11) 0.0598(5) Uani 1 1 d .
O1 O 1.1332(3) 0.4709(3) 0.1390(2) 0.0197(6) Uani 1 1 d .
O2 O 0.8783(3) 0.3960(3) 0.0678(2) 0.0195(6) Uani 1 1 d .
O3 O 0.8013(3) 0.6344(3) 0.05167(19) 0.0167(5) Uani 1 1 d .
O4 O 0.6500(3) 0.7165(3) 0.1449(2) 0.0205(6) Uani 1 1 d .
O5 O 0.8904(4) -0.2017(3) -0.2120(2) 0.0277(7) Uani 1 1 d .
O6 O 0.9498(3) -0.0003(3) -0.1063(2) 0.0192(6) Uani 1 1 d .
O7 O 0.8349(3) 0.2323(3) -0.1285(2) 0.0210(6) Uani 1 1 d .
O8 O 0.6213(3) 0.2304(3) -0.2438(2) 0.0257(6) Uani 1 1 d .
O9 O 0.7754(3) 0.1098(3) 0.0537(2) 0.0225(6) Uani 1 1 d .
O10 O 0.5747(3) 0.1846(3) -0.0170(2) 0.0186(5) Uani 1 1 d .
O11 O 0.5358(3) 0.4275(3) 0.07655(19) 0.0169(5) Uani 1 1 d .
O12 O 0.4487(3) 0.4803(3) 0.2137(2) 0.0258(6) Uani 1 1 d .
O13 O 1.2747(3) 0.1548(3) 0.0279(2) 0.0260(6) Uani 1 1 d .
H1W H 1.3524 0.1916 0.0080 0.039 Uiso 1 1 d R
H2W H 1.2836 0.0759 0.0257 0.039 Uiso 1 1 d R
O14 O 0.5325(8) 0.3500(8) 0.5653(4) 0.120(2) Uani 1 1 d .
H3W H 0.5260 0.3152 0.6168 0.180 Uiso 1 1 d R
H4W H 0.5791 0.4312 0.5703 0.180 Uiso 1 1 d R
O15 O 0.7033(8) 0.6005(8) 0.5865(6) 0.144(3) Uani 1 1 d .
H5W H 0.7462 0.6642 0.6411 0.215 Uiso 1 1 d R
H6W H 0.6450 0.6264 0.5405 0.215 Uiso 1 1 d R
C1 C 1.0326(5) 0.5492(5) 0.3309(3) 0.0320(10) Uani 1 1 d .
H1 H 1.1108 0.5056 0.3466 0.038 Uiso 1 1 calc R
C2 C 0.9646(4) 0.5567(4) 0.2327(3) 0.0180(8) Uani 1 1 d .
C3 C 0.8510(4) 0.6323(4) 0.2317(3) 0.0177(8) Uani 1 1 d .
C4 C 0.8358(5) 0.6784(5) 0.3296(3) 0.0297(10) Uani 1 1 d .
H4 H 0.7678 0.7300 0.3439 0.036 Uiso 1 1 calc R
C5 C 0.9943(4) 0.4742(4) 0.1403(3) 0.0142(7) Uani 1 1 d .
C6 C 0.7596(4) 0.6640(4) 0.1377(3) 0.0163(7) Uani 1 1 d .
C7 C 0.8510(8) -0.0896(6) -0.3860(4) 0.0553(17) Uani 1 1 d .
H7 H 0.8938 -0.1626 -0.3956 0.066 Uiso 1 1 calc R
C8 C 0.8424(5) -0.0243(4) -0.2910(3) 0.0263(9) Uani 1 1 d .
C9 C 0.7700(5) 0.0845(4) -0.3001(3) 0.0218(8) Uani 1 1 d .
C10 C 0.7247(6) 0.0929(5) -0.4020(3) 0.0396(12) Uani 1 1 d .
H10 H 0.6725 0.1548 -0.4231 0.048 Uiso 1 1 calc R
C11 C 0.8969(4) -0.0784(4) -0.1984(3) 0.0197(8) Uani 1 1 d .
C12 C 0.7397(4) 0.1865(4) -0.2185(3) 0.0167(8) Uani 1 1 d .
C13 C 0.6786(6) 0.1234(5) 0.2367(4) 0.0398(12) Uani 1 1 d .
H13 H 0.7205 0.0508 0.2215 0.048 Uiso 1 1 calc R
C14 C 0.6398(5) 0.1993(4) 0.1680(3) 0.0221(8) Uani 1 1 d .
C15 C 0.5771(5) 0.3053(4) 0.2128(3) 0.0214(8) Uani 1 1 d .
C16 C 0.5749(6) 0.3039(5) 0.3133(3) 0.0369(11) Uani 1 1 d .
H16 H 0.5407 0.3659 0.3553 0.044 Uiso 1 1 calc R
C17 C 0.6626(4) 0.1636(4) 0.0606(3) 0.0167(7) Uani 1 1 d .
C18 C 0.5177(4) 0.4092(4) 0.1652(3) 0.0161(7) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O9 Pr1 O6 80.50(9) . .
O9 Pr1 O7 77.65(9) . .
O6 Pr1 O7 72.69(9) . .
O9 Pr1 O13 135.82(9) . .
O6 Pr1 O13 76.21(9) . .
O7 Pr1 O13 128.12(9) . .
O9 Pr1 O3 154.34(8) . 2_765
O6 Pr1 O3 102.55(9) . 2_765
O7 Pr1 O3 79.02(9) . 2_765
O13 Pr1 O3 68.49(9) . 2_765
O9 Pr1 O5 78.44(10) . 2_755
O6 Pr1 O5 116.13(9) . 2_755
O7 Pr1 O5 152.57(9) . 2_755
O13 Pr1 O5 78.96(10) . 2_755
O3 Pr1 O5 120.81(9) 2_765 2_755
O9 Pr1 O2 69.60(8) . .
O6 Pr1 O2 133.26(8) . .
O7 Pr1 O2 66.49(8) . .
O13 Pr1 O2 148.74(9) . .
O3 Pr1 O2 91.34(8) 2_765 .
O5 Pr1 O2 92.59(9) 2_755 .
O9 Pr1 O6 70.65(8) . 2_755
O6 Pr1 O6 66.50(10) . 2_755
O7 Pr1 O6 131.33(8) . 2_755
O13 Pr1 O6 65.74(9) . 2_755
O3 Pr1 O6 134.24(8) 2_765 2_755
O5 Pr1 O6 49.64(8) 2_755 2_755
O2 Pr1 O6 129.53(8) . 2_755
O9 Pr1 O1 108.52(8) . .
O6 Pr1 O1 168.87(8) . .
O7 Pr1 O1 102.37(8) . .
O13 Pr1 O1 100.30(8) . .
O3 Pr1 O1 66.47(8) 2_765 .
O5 Pr1 O1 72.91(8) 2_755 .
O2 Pr1 O1 48.68(8) . .
O6 Pr1 O1 122.07(8) 2_755 .
O9 Pr1 C11 74.20(10) . 2_755
O6 Pr1 C11 91.81(10) . 2_755
O7 Pr1 C11 149.76(10) . 2_755
O13 Pr1 C11 69.63(10) . 2_755
O3 Pr1 C11 130.54(9) 2_765 2_755
O5 Pr1 C11 24.37(10) 2_755 2_755
O2 Pr1 C11 112.45(9) . 2_755
O6 Pr1 C11 25.32(9) 2_755 2_755
O1 Pr1 C11 96.87(9) . 2_755
O11 Pr2 O10 67.92(8) . .
O11 Pr2 O8 144.33(9) . .
O10 Pr2 O8 82.25(9) . .
O11 Pr2 O4 74.81(8) . 2_665
O10 Pr2 O4 70.53(8) . 2_665
O8 Pr2 O4 77.16(9) . 2_665
O11 Pr2 O12 114.93(8) . 2_665
O10 Pr2 O12 144.71(9) . 2_665
O8 Pr2 O12 78.69(9) . 2_665
O4 Pr2 O12 76.40(9) 2_665 2_665
O11 Pr2 O1 135.78(8) . 2_765
O10 Pr2 O1 138.42(8) . 2_765
O8 Pr2 O1 79.72(9) . 2_765
O4 Pr2 O1 139.03(9) 2_665 2_765
O12 Pr2 O1 66.15(9) 2_665 2_765
O11 Pr2 O2 78.87(8) . .
O10 Pr2 O2 71.62(8) . .
O8 Pr2 O2 110.61(8) . .
O4 Pr2 O2 139.79(9) 2_665 .
O12 Pr2 O2 143.21(9) 2_665 .
O1 Pr2 O2 80.24(8) 2_765 .
O11 Pr2 O3 70.24(8) . .
O10 Pr2 O3 122.80(8) . .
O8 Pr2 O3 145.26(9) . .
O4 Pr2 O3 131.05(8) 2_665 .
O12 Pr2 O3 88.34(9) 2_665 .
O1 Pr2 O3 65.58(8) 2_765 .
O2 Pr2 O3 63.43(8) . .
O11 Pr2 O11 65.91(9) . 2_665
O10 Pr2 O11 122.89(8) . 2_665
O8 Pr2 O11 120.90(8) . 2_665
O4 Pr2 O11 66.49(8) 2_665 2_665
O12 Pr2 O11 49.17(8) 2_665 2_665
O1 Pr2 O11 98.46(8) 2_765 2_665
O2 Pr2 O11 127.44(8) . 2_665
O3 Pr2 O11 68.43(7) . 2_665
O11 Pr2 O7 129.56(8) . .
O10 Pr2 O7 70.18(8) . .
O8 Pr2 O7 48.63(8) . .
O4 Pr2 O7 115.47(8) 2_665 .
O12 Pr2 O7 115.47(8) 2_665 .
O1 Pr2 O7 69.76(8) 2_765 .
O2 Pr2 O7 62.06(8) . .
O3 Pr2 O7 113.11(8) . .
O11 Pr2 O7 164.49(8) 2_665 .
O11 Pr2 C18 90.99(9) . 2_665
O10 Pr2 C18 139.84(9) . 2_665
O8 Pr2 C18 100.37(9) . 2_665
O4 Pr2 C18 71.09(9) 2_665 2_665
O12 Pr2 C18 24.16(9) 2_665 2_665
O1 Pr2 C18 80.49(9) 2_765 2_665
O2 Pr2 C18 139.60(9) . 2_665
O3 Pr2 C18 76.29(9) . 2_665
O11 Pr2 C18 25.09(9) 2_665 2_665
O7 Pr2 C18 139.45(9) . 2_665
C4 S1 C1 91.9(2) . .
C10 S2 C7 91.8(2) . .
C16 S3 C13 91.8(2) . .
C5 O1 Pr2 136.5(2) . 2_765
C5 O1 Pr1 90.7(2) . .
Pr2 O1 Pr1 110.45(9) 2_765 .
C5 O2 Pr2 142.9(2) . .
C5 O2 Pr1 94.7(2) . .
Pr2 O2 Pr1 115.81(9) . .
C6 O3 Pr1 127.8(2) . 2_765
C6 O3 Pr2 116.3(2) . .
Pr1 O3 Pr2 114.83(9) 2_765 .
C6 O4 Pr2 127.7(2) . 2_665
C11 O5 Pr1 99.1(2) . 2_755
C11 O6 Pr1 155.6(2) . .
C11 O6 Pr1 90.8(2) . 2_755
Pr1 O6 Pr1 113.50(10) . 2_755
C12 O7 Pr1 153.3(2) . .
C12 O7 Pr2 88.2(2) . .
Pr1 O7 Pr2 114.01(9) . .
C12 O8 Pr2 102.2(2) . .
C17 O9 Pr1 127.2(2) . .
C17 O10 Pr2 122.4(2) . .
C18 O11 Pr2 154.8(2) . .
C18 O11 Pr2 91.1(2) . 2_665
Pr2 O11 Pr2 114.09(9) . 2_665
C18 O12 Pr2 100.1(2) . 2_665
Pr1 O13 H1W 129.6 . .
Pr1 O13 H2W 123.2 . .
H1W O13 H2W 102.7 . .
H3W O14 H4W 124.4 . .
H5W O15 H6W 110.7 . .
C2 C1 S1 111.8(3) . .
C2 C1 H1 124.1 . .
S1 C1 H1 124.1 . .
C1 C2 C3 112.3(4) . .
C1 C2 C5 120.1(3) . .
C3 C2 C5 126.9(3) . .
C4 C3 C2 112.2(3) . .
C4 C3 C6 121.8(3) . .
C2 C3 C6 126.0(3) . .
C3 C4 S1 111.8(3) . .
C3 C4 H4 124.1 . .
S1 C4 H4 124.1 . .
O1 C5 O2 119.8(3) . .
O1 C5 C2 120.3(3) . .
O2 C5 C2 119.5(3) . .
O4 C6 O3 123.8(3) . .
O4 C6 C3 119.7(3) . .
O3 C6 C3 116.5(3) . .
C8 C7 S2 112.7(3) . .
C8 C7 H7 123.7 . .
S2 C7 H7 123.7 . .
C7 C8 C9 111.4(4) . .
C7 C8 C11 117.8(4) . .
C9 C8 C11 130.6(3) . .
C10 C9 C8 111.7(4) . .
C10 C9 C12 117.1(3) . .
C8 C9 C12 131.2(3) . .
C9 C10 S2 112.4(3) . .
C9 C10 H10 123.8 . .
S2 C10 H10 123.8 . .
O5 C11 O6 120.2(3) . .
O5 C11 C8 118.9(3) . .
O6 C11 C8 120.9(3) . .
O5 C11 Pr1 56.53(19) . 2_755
O6 C11 Pr1 63.85(19) . 2_755
C8 C11 Pr1 173.7(3) . 2_755
O8 C12 O7 120.9(3) . .
O8 C12 C9 118.2(3) . .
O7 C12 C9 120.8(3) . .
C14 C13 S3 112.1(3) . .
C14 C13 H13 123.9 . .
S3 C13 H13 123.9 . .
C13 C14 C15 112.0(4) . .
C13 C14 C17 118.8(4) . .
C15 C14 C17 129.2(3) . .
C16 C15 C14 111.2(4) . .
C16 C15 C18 118.9(4) . .
C14 C15 C18 130.0(3) . .
C15 C16 S3 112.9(3) . .
C15 C16 H16 123.5 . .
S3 C16 H16 123.5 . .
O10 C17 O9 123.0(4) . .
O10 C17 C14 121.4(3) . .
O9 C17 C14 115.5(3) . .
O12 C18 O11 119.3(3) . .
O12 C18 C15 119.0(3) . .
O11 C18 C15 121.7(3) . .
O12 C18 Pr2 55.75(18) . 2_665
O11 C18 Pr2 63.85(18) . 2_665
C15 C18 Pr2 172.5(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O9 2.418(3) .
Pr1 O6 2.423(3) .
Pr1 O7 2.442(3) .
Pr1 O13 2.451(3) .
Pr1 O3 2.466(3) 2_765
Pr1 O5 2.532(3) 2_755
Pr1 O2 2.613(2) .
Pr1 O6 2.690(3) 2_755
Pr1 O1 2.701(3) .
Pr1 C11 2.997(4) 2_755
Pr2 O11 2.462(2) .
Pr2 O10 2.464(3) .
Pr2 O8 2.505(3) .
Pr2 O4 2.508(3) 2_665
Pr2 O12 2.530(3) 2_665
Pr2 O1 2.570(3) 2_765
Pr2 O2 2.577(2) .
Pr2 O3 2.671(3) .
Pr2 O11 2.706(2) 2_665
Pr2 O7 2.795(3) .
Pr2 C18 3.014(4) 2_665
S1 C4 1.706(4) .
S1 C1 1.713(4) .
S2 C10 1.701(4) .
S2 C7 1.709(5) .
S3 C16 1.700(4) .
S3 C13 1.709(5) .
O1 C5 1.264(4) .
O1 Pr2 2.570(3) 2_765
O2 C5 1.269(4) .
O3 C6 1.299(4) .
O3 Pr1 2.466(3) 2_765
O4 C6 1.246(4) .
O4 Pr2 2.508(3) 2_665
O5 C11 1.252(5) .
O5 Pr1 2.532(3) 2_755
O6 C11 1.282(5) .
O6 Pr1 2.690(3) 2_755
O7 C12 1.266(4) .
O8 C12 1.260(4) .
O9 C17 1.280(4) .
O10 C17 1.257(5) .
O11 C18 1.278(4) .
O11 Pr2 2.706(2) 2_665
O12 C18 1.253(4) .
O12 Pr2 2.530(3) 2_665
O13 H1W 0.8380 .
O13 H2W 0.8407 .
O14 H3W 0.8433 .
O14 H4W 0.8397 .
O15 H5W 0.8488 .
O15 H6W 0.8484 .
C1 C2 1.359(6) .
C1 H1 0.9300 .
C2 C3 1.426(5) .
C2 C5 1.491(5) .
C3 C4 1.366(5) .
C3 C6 1.491(5) .
C4 H4 0.9300 .
C7 C8 1.363(6) .
C7 H7 0.9300 .
C8 C9 1.442(5) .
C8 C11 1.493(5) .
C9 C10 1.372(6) .
C9 C12 1.501(5) .
C10 H10 0.9300 .
C11 Pr1 2.997(4) 2_755
C13 C14 1.361(6) .
C13 H13 0.9300 .
C14 C15 1.447(5) .
C14 C17 1.497(5) .
C15 C16 1.361(6) .
C15 C18 1.496(5) .
C16 H16 0.9300 .
C18 Pr2 3.014(4) 2_665
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
O15 H6W O14 0.85 2.00 2.830(9) 166.2 2_666
O15 H5W O5 0.85 2.16 2.993(8) 167.1 1_566
O14 H4W O15 0.84 1.81 2.646(12) 172.6 .
O14 H3W O8 0.84 2.30 3.086(6) 154.9 1_556
O13 H2W O9 0.84 1.93 2.677(4) 147.3 2_755
O13 H1W O11 0.84 2.52 3.115(4) 129.1 1_655
O13 H1W O4 0.84 2.42 3.005(4) 127.7 2_765
O13 H1W O10 0.84 2.12 2.854(4) 146.9 1_655
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
O9 Pr1 O1 C5 -24.8(2) . .
O6 Pr1 O1 C5 118.6(4) . .
O7 Pr1 O1 C5 56.2(2) . .
O13 Pr1 O1 C5 -170.8(2) . .
O3 Pr1 O1 C5 128.2(2) 2_765 .
O5 Pr1 O1 C5 -95.9(2) 2_755 .
O2 Pr1 O1 C5 13.60(19) . .
O6 Pr1 O1 C5 -103.1(2) 2_755 .
C11 Pr1 O1 C5 -100.4(2) 2_755 .
O9 Pr1 O1 Pr2 -165.96(9) . 2_765
O6 Pr1 O1 Pr2 -22.6(5) . 2_765
O7 Pr1 O1 Pr2 -85.02(11) . 2_765
O13 Pr1 O1 Pr2 47.99(11) . 2_765
O3 Pr1 O1 Pr2 -12.97(9) 2_765 2_765
O5 Pr1 O1 Pr2 122.95(12) 2_755 2_765
O2 Pr1 O1 Pr2 -127.59(14) . 2_765
O6 Pr1 O1 Pr2 115.72(10) 2_755 2_765
C11 Pr1 O1 Pr2 118.45(11) 2_755 2_765
O11 Pr2 O2 C5 -80.5(4) . .
O10 Pr2 O2 C5 -150.7(4) . .
O8 Pr2 O2 C5 135.3(4) . .
O4 Pr2 O2 C5 -130.3(4) 2_665 .
O12 Pr2 O2 C5 36.5(4) 2_665 .
O1 Pr2 O2 C5 60.3(4) 2_765 .
O3 Pr2 O2 C5 -7.2(4) . .
O11 Pr2 O2 C5 -32.9(4) 2_665 .
O7 Pr2 O2 C5 132.5(4) . .
C18 Pr2 O2 C5 -2.3(4) 2_665 .
O11 Pr2 O2 Pr1 137.29(12) . .
O10 Pr2 O2 Pr1 67.06(11) . .
O8 Pr2 O2 Pr1 -6.87(14) . .
O4 Pr2 O2 Pr1 87.54(15) 2_665 .
O12 Pr2 O2 Pr1 -105.69(14) 2_665 .
O1 Pr2 O2 Pr1 -81.91(11) 2_765 .
O3 Pr2 O2 Pr1 -149.39(14) . .
O11 Pr2 O2 Pr1 -175.14(8) 2_665 .
O7 Pr2 O2 Pr1 -9.74(9) . .
C18 Pr2 O2 Pr1 -144.48(12) 2_665 .
O9 Pr1 O2 C5 127.5(2) . .
O6 Pr1 O2 C5 -178.75(19) . .
O7 Pr1 O2 C5 -147.5(2) . .
O13 Pr1 O2 C5 -22.0(3) . .
O3 Pr1 O2 C5 -70.1(2) 2_765 .
O5 Pr1 O2 C5 50.9(2) 2_755 .
O6 Pr1 O2 C5 87.4(2) 2_755 .
O1 Pr1 O2 C5 -13.58(19) . .
C11 Pr1 O2 C5 65.4(2) 2_755 .
O9 Pr1 O2 Pr2 -74.25(12) . .
O6 Pr1 O2 Pr2 -20.52(17) . .
O7 Pr1 O2 Pr2 10.75(10) . .
O13 Pr1 O2 Pr2 136.24(15) . .
O3 Pr1 O2 Pr2 88.17(11) 2_765 .
O5 Pr1 O2 Pr2 -150.90(12) 2_755 .
O6 Pr1 O2 Pr2 -114.33(11) 2_755 .
O1 Pr1 O2 Pr2 144.65(16) . .
C11 Pr1 O2 Pr2 -136.35(11) 2_755 .
O11 Pr2 O3 C6 1.1(2) . .
O10 Pr2 O3 C6 -43.9(3) . .
O8 Pr2 O3 C6 -174.3(2) . .
O4 Pr2 O3 C6 48.1(3) 2_665 .
O12 Pr2 O3 C6 118.4(2) 2_665 .
O1 Pr2 O3 C6 -177.2(3) 2_765 .
O2 Pr2 O3 C6 -86.1(2) . .
O11 Pr2 O3 C6 72.2(2) 2_665 .
O7 Pr2 O3 C6 -124.5(2) . .
C18 Pr2 O3 C6 97.2(2) 2_665 .
O11 Pr2 O3 Pr1 -168.11(12) . 2_765
O10 Pr2 O3 Pr1 146.86(9) . 2_765
O8 Pr2 O3 Pr1 16.48(19) . 2_765
O4 Pr2 O3 Pr1 -121.11(11) 2_665 2_765
O12 Pr2 O3 Pr1 -50.81(10) 2_665 2_765
O1 Pr2 O3 Pr1 13.65(9) 2_765 2_765
O2 Pr2 O3 Pr1 104.73(12) . 2_765
O11 Pr2 O3 Pr1 -97.04(11) 2_665 2_765
O7 Pr2 O3 Pr1 66.27(11) . 2_765
C18 Pr2 O3 Pr1 -72.00(11) 2_665 2_765
O9 Pr1 O6 C11 103.0(6) . .
O7 Pr1 O6 C11 23.1(6) . .
O13 Pr1 O6 C11 -114.9(6) . .
O3 Pr1 O6 C11 -51.1(6) 2_765 .
O5 Pr1 O6 C11 175.0(6) 2_755 .
O2 Pr1 O6 C11 53.0(6) . .
O6 Pr1 O6 C11 175.9(7) 2_755 .
O1 Pr1 O6 C11 -42.0(8) . .
C11 Pr1 O6 C11 176.6(5) 2_755 .
O9 Pr1 O6 Pr1 -72.93(11) . 2_755
O7 Pr1 O6 Pr1 -152.85(13) . 2_755
O13 Pr1 O6 Pr1 69.23(11) . 2_755
O3 Pr1 O6 Pr1 133.04(10) 2_765 2_755
O5 Pr1 O6 Pr1 -0.89(14) 2_755 2_755
O2 Pr1 O6 Pr1 -122.94(11) . 2_755
O6 Pr1 O6 Pr1 0.0 2_755 2_755
O1 Pr1 O6 Pr1 142.1(4) . 2_755
C11 Pr1 O6 Pr1 0.72(11) 2_755 2_755
O9 Pr1 O7 C12 -81.0(5) . .
O6 Pr1 O7 C12 2.7(5) . .
O13 Pr1 O7 C12 58.5(6) . .
O3 Pr1 O7 C12 109.7(5) 2_765 .
O5 Pr1 O7 C12 -110.9(5) 2_755 .
O2 Pr1 O7 C12 -153.9(6) . .
O6 Pr1 O7 C12 -31.1(6) 2_755 .
O1 Pr1 O7 C12 172.4(5) . .
C11 Pr1 O7 C12 -59.3(6) 2_755 .
O9 Pr1 O7 Pr2 63.15(11) . .
O6 Pr1 O7 Pr2 146.91(13) . .
O13 Pr1 O7 Pr2 -157.27(10) . .
O3 Pr1 O7 Pr2 -106.09(11) 2_765 .
O5 Pr1 O7 Pr2 33.3(2) 2_755 .
O2 Pr1 O7 Pr2 -9.76(9) . .
O6 Pr1 O7 Pr2 113.04(11) 2_755 .
O1 Pr1 O7 Pr2 -43.41(12) . .
C11 Pr1 O7 Pr2 84.9(2) 2_755 .
O11 Pr2 O7 C12 131.2(2) . .
O10 Pr2 O7 C12 95.9(2) . .
O8 Pr2 O7 C12 -1.4(2) . .
O4 Pr2 O7 C12 40.2(2) 2_665 .
O12 Pr2 O7 C12 -46.2(2) 2_665 .
O1 Pr2 O7 C12 -95.5(2) 2_765 .
O2 Pr2 O7 C12 175.0(2) . .
O3 Pr2 O7 C12 -145.9(2) . .
O11 Pr2 O7 C12 -53.5(4) 2_665 .
C18 Pr2 O7 C12 -50.1(3) 2_665 .
O11 Pr2 O7 Pr1 -33.55(16) . .
O10 Pr2 O7 Pr1 -68.87(11) . .
O8 Pr2 O7 Pr1 -166.14(17) . .
O4 Pr2 O7 Pr1 -124.53(11) 2_665 .
O12 Pr2 O7 Pr1 149.00(11) 2_665 .
O1 Pr2 O7 Pr1 99.77(12) 2_765 .
O2 Pr2 O7 Pr1 10.28(9) . .
O3 Pr2 O7 Pr1 49.31(13) . .
O11 Pr2 O7 Pr1 141.8(2) 2_665 .
C18 Pr2 O7 Pr1 145.20(12) 2_665 .
O11 Pr2 O8 C12 -101.8(3) . .
O10 Pr2 O8 C12 -68.9(2) . .
O4 Pr2 O8 C12 -140.6(2) 2_665 .
O12 Pr2 O8 C12 140.9(2) 2_665 .
O1 Pr2 O8 C12 73.4(2) 2_765 .
O2 Pr2 O8 C12 -2.0(3) . .
O3 Pr2 O8 C12 70.8(3) . .
O11 Pr2 O8 C12 167.2(2) 2_665 .
O7 Pr2 O8 C12 1.4(2) . .
C18 Pr2 O8 C12 151.7(2) 2_665 .
O6 Pr1 O9 C17 -131.2(3) . .
O7 Pr1 O9 C17 -56.9(3) . .
O13 Pr1 O9 C17 170.1(3) . .
O3 Pr1 O9 C17 -31.9(4) 2_765 .
O5 Pr1 O9 C17 109.5(3) 2_755 .
O2 Pr1 O9 C17 12.3(3) . .
O6 Pr1 O9 C17 160.6(3) 2_755 .
O1 Pr1 O9 C17 42.1(3) . .
C11 Pr1 O9 C17 134.2(3) 2_755 .
O11 Pr2 O10 C17 -78.3(3) . .
O8 Pr2 O10 C17 121.7(3) . .
O4 Pr2 O10 C17 -159.3(3) 2_665 .
O12 Pr2 O10 C17 179.3(2) 2_665 .
O1 Pr2 O10 C17 56.8(3) 2_765 .
O2 Pr2 O10 C17 6.9(3) . .
O3 Pr2 O10 C17 -32.4(3) . .
O11 Pr2 O10 C17 -116.4(3) 2_665 .
O7 Pr2 O10 C17 73.0(3) . .
C18 Pr2 O10 C17 -141.4(3) 2_665 .
O10 Pr2 O11 C18 37.6(5) . .
O8 Pr2 O11 C18 73.1(6) . .
O4 Pr2 O11 C18 112.4(5) 2_665 .
O12 Pr2 O11 C18 179.2(5) 2_665 .
O1 Pr2 O11 C18 -100.2(5) 2_765 .
O2 Pr2 O11 C18 -36.9(5) . .
O3 Pr2 O11 C18 -102.4(5) . .
O11 Pr2 O11 C18 -176.9(6) 2_665 .
O7 Pr2 O11 C18 1.7(6) . .
C18 Pr2 O11 C18 -177.5(5) 2_665 .
O10 Pr2 O11 Pr2 -145.43(12) . 2_665
O8 Pr2 O11 Pr2 -109.98(14) . 2_665
O4 Pr2 O11 Pr2 -70.65(10) 2_665 2_665
O12 Pr2 O11 Pr2 -3.90(13) 2_665 2_665
O1 Pr2 O11 Pr2 76.79(14) 2_765 2_665
O2 Pr2 O11 Pr2 140.06(11) . 2_665
O3 Pr2 O11 Pr2 74.50(10) . 2_665
O11 Pr2 O11 Pr2 0.0 2_665 2_665
O7 Pr2 O11 Pr2 178.64(8) . 2_665
C18 Pr2 O11 Pr2 -0.55(11) 2_665 2_665
C4 S1 C1 C2 -1.5(4) . .
S1 C1 C2 C3 1.4(5) . .
S1 C1 C2 C5 -169.9(3) . .
C1 C2 C3 C4 -0.6(5) . .
C5 C2 C3 C4 170.0(4) . .
C1 C2 C3 C6 177.6(4) . .
C5 C2 C3 C6 -11.8(6) . .
C2 C3 C4 S1 -0.5(5) . .
C6 C3 C4 S1 -178.8(3) . .
C1 S1 C4 C3 1.1(4) . .
Pr2 O1 C5 O2 96.6(4) 2_765 .
Pr1 O1 C5 O2 -24.8(3) . .
Pr2 O1 C5 C2 -90.8(4) 2_765 .
Pr1 O1 C5 C2 147.8(3) . .
Pr2 O2 C5 O1 -120.6(4) . .
Pr1 O2 C5 O1 25.7(3) . .
Pr2 O2 C5 C2 66.7(5) . .
Pr1 O2 C5 C2 -146.9(3) . .
C1 C2 C5 O1 -47.2(5) . .
C3 C2 C5 O1 142.9(4) . .
C1 C2 C5 O2 125.4(4) . .
C3 C2 C5 O2 -44.6(6) . .
Pr2 O4 C6 O3 74.3(4) 2_665 .
Pr2 O4 C6 C3 -105.9(3) 2_665 .
Pr1 O3 C6 O4 82.4(4) 2_765 .
Pr2 O3 C6 O4 -85.2(4) . .
Pr1 O3 C6 C3 -97.4(3) 2_765 .
Pr2 O3 C6 C3 95.0(3) . .
C4 C3 C6 O4 -10.7(6) . .
C2 C3 C6 O4 171.2(4) . .
C4 C3 C6 O3 169.1(4) . .
C2 C3 C6 O3 -9.0(6) . .
C10 S2 C7 C8 -1.4(5) . .
S2 C7 C8 C9 0.2(7) . .
S2 C7 C8 C11 176.6(4) . .
C7 C8 C9 C10 1.5(6) . .
C11 C8 C9 C10 -174.3(5) . .
C7 C8 C9 C12 -177.7(5) . .
C11 C8 C9 C12 6.5(8) . .
C8 C9 C10 S2 -2.5(6) . .
C12 C9 C10 S2 176.8(3) . .
C7 S2 C10 C9 2.2(5) . .
Pr1 O5 C11 O6 5.2(4) 2_755 .
Pr1 O5 C11 C8 -174.9(3) 2_755 .
Pr1 O6 C11 O5 178.9(4) . .
Pr1 O6 C11 O5 -4.9(4) 2_755 .
Pr1 O6 C11 C8 -1.0(8) . .
Pr1 O6 C11 C8 175.3(3) 2_755 .
Pr1 O6 C11 Pr1 -176.2(6) . 2_755
C7 C8 C11 O5 -27.1(7) . .
C9 C8 C11 O5 148.5(5) . .
C7 C8 C11 O6 152.8(5) . .
C9 C8 C11 O6 -31.6(7) . .
C7 C8 C11 Pr1 -70(3) . 2_755
C9 C8 C11 Pr1 106(2) . 2_755
Pr2 O8 C12 O7 -2.7(4) . .
Pr2 O8 C12 C9 -179.2(3) . .
Pr1 O7 C12 O8 150.1(4) . .
Pr2 O7 C12 O8 2.4(4) . .
Pr1 O7 C12 C9 -33.6(7) . .
Pr2 O7 C12 C9 178.8(3) . .
C10 C9 C12 O8 31.3(6) . .
C8 C9 C12 O8 -149.5(4) . .
C10 C9 C12 O7 -145.1(4) . .
C8 C9 C12 O7 34.0(6) . .
C16 S3 C13 C14 -0.7(4) . .
S3 C13 C14 C15 0.0(5) . .
S3 C13 C14 C17 -178.8(3) . .
C13 C14 C15 C16 1.0(6) . .
C17 C14 C15 C16 179.6(4) . .
C13 C14 C15 C18 -178.8(4) . .
C17 C14 C15 C18 -0.1(7) . .
C14 C15 C16 S3 -1.5(5) . .
C18 C15 C16 S3 178.3(3) . .
C13 S3 C16 C15 1.3(4) . .
Pr2 O10 C17 O9 -87.7(4) . .
Pr2 O10 C17 C14 93.0(4) . .
Pr1 O9 C17 O10 72.6(4) . .
Pr1 O9 C17 C14 -108.1(3) . .
C13 C14 C17 O10 149.1(4) . .
C15 C14 C17 O10 -29.4(6) . .
C13 C14 C17 O9 -30.2(6) . .
C15 C14 C17 O9 151.3(4) . .
Pr2 O12 C18 O11 6.4(4) 2_665 .
Pr2 O12 C18 C15 -173.7(3) 2_665 .
Pr2 O11 C18 O12 171.3(4) . .
Pr2 O11 C18 O12 -5.9(3) 2_665 .
Pr2 O11 C18 C15 -8.6(8) . .
Pr2 O11 C18 C15 174.2(3) 2_665 .
Pr2 O11 C18 Pr2 177.2(6) . 2_665
C16 C15 C18 O12 -9.3(6) . .
C14 C15 C18 O12 170.5(4) . .
C16 C15 C18 O11 170.6(4) . .
C14 C15 C18 O11 -9.7(6) . .
C16 C15 C18 Pr2 -53(2) . 2_665
C14 C15 C18 Pr2 126.5(18) . 2_665
