#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211607.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_7211607
loop_
_publ_author_name
'Wang, Zhao-Xi'
'Wu, Qiong-Fang'
'Liu, Hong-Jiang'
'Shao, Min'
'Xiao, Hong-Ping'
'Li, Ming-Xing'
_publ_section_title
;
 2D and 3D lanthanide coordination polymers constructed from
 benzimidazole-5,6-dicarboxylic acid and sulfate bridged secondary
 building units
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1139
_journal_paper_doi               10.1039/b910701k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H14 N4 O15 Pr2 S'
_chemical_formula_sum            'C18 H14 N4 O15 Pr2 S'
_chemical_formula_weight         840.21
_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                91.200(2)
_cell_angle_beta                 107.652(2)
_cell_angle_gamma                118.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5697(13)
_cell_length_b                   9.9532(13)
_cell_length_c                   14.288(2)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      1.86
_cell_volume                     1117.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  'SHELXTL(Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5823
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.495
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0425
_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)+(0.0284P)²+14.4362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3388
_reflns_number_total             3926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910701k.txt
_cod_data_source_block           Pr
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_database_code               7211607
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
C1 C 0.7858(10) 0.1240(9) 0.2559(6) 0.0138(16) Uani 1 1 d .
C2 C 0.6646(10) -0.0448(9) 0.2103(6) 0.0145(16) Uani 1 1 d .
C3 C 0.5426(10) -0.0813(9) 0.1158(6) 0.0159(16) Uani 1 1 d .
H3 H 0.5275 -0.0048 0.0860 0.019 Uiso 1 1 calc R
C4 C 0.4445(10) -0.2371(10) 0.0680(6) 0.0174(17) Uani 1 1 d .
C5 C 0.2759(12) -0.4636(11) -0.0346(7) 0.028(2) Uani 1 1 d .
H5 H 0.1950 -0.5386 -0.0918 0.034 Uiso 1 1 calc R
C6 C 0.4652(10) -0.3519(10) 0.1116(6) 0.0204(18) Uani 1 1 d .
C7 C 0.5896(10) -0.3152(10) 0.2075(6) 0.0191(18) Uani 1 1 d .
H7 H 0.6053 -0.3921 0.2364 0.023 Uiso 1 1 calc R
C8 C 0.6871(10) -0.1609(9) 0.2567(6) 0.0155(16) Uani 1 1 d .
C9 C 0.8195(9) -0.1285(8) 0.3562(5) 0.0085(14) Uani 1 1 d U
C10 C 0.5867(8) -0.0405(9) 0.6440(5) 0.0097(15) Uani 1 1 d .
C11 C 0.6834(9) -0.0004(9) 0.7543(6) 0.0140(16) Uani 1 1 d .
C12 C 0.6477(11) -0.1242(10) 0.8032(6) 0.0186(17) Uani 1 1 d .
H12 H 0.5714 -0.2265 0.7686 0.022 Uiso 1 1 calc R
C13 C 0.7304(10) -0.0898(10) 0.9065(6) 0.0174(17) Uani 1 1 d .
C14 C 0.8429(11) -0.0843(10) 1.0654(6) 0.0209(18) Uani 1 1 d .
H14 H 0.8670 -0.1195 1.1248 0.025 Uiso 1 1 calc R
C15 C 0.8392(10) 0.0649(10) 0.9596(6) 0.0149(16) Uani 1 1 d .
C16 C 0.8714(10) 0.1894(9) 0.9102(6) 0.0165(17) Uani 1 1 d .
H16 H 0.9419 0.2918 0.9455 0.020 Uiso 1 1 calc R
C17 C 0.7953(10) 0.1560(10) 0.8066(6) 0.0166(17) Uani 1 1 d .
C18 C 0.8409(10) 0.2867(10) 0.7531(6) 0.0169(17) Uani 1 1 d .
N1 N 0.3223(9) -0.3112(8) -0.0262(5) 0.0239(16) Uani 1 1 d .
H1 H 0.2834 -0.2688 -0.0707 0.029 Uiso 1 1 calc R
N2 N 0.3554(10) -0.4950(9) 0.0451(6) 0.0328(19) Uani 1 1 d .
N3 N 0.9095(9) 0.0636(8) 1.0609(5) 0.0178(15) Uani 1 1 d .
N4 N 0.7366(9) -0.1807(9) 0.9766(5) 0.0205(15) Uani 1 1 d .
H4 H 0.6824 -0.2809 0.9657 0.025 Uiso 1 1 calc R
O1 O 0.8120(8) 0.2251(7) 0.2018(4) 0.0219(13) Uani 1 1 d .
O2 O 0.8742(7) 0.1631(6) 0.3489(4) 0.0154(12) Uani 1 1 d .
O3 O 0.7899(7) -0.1045(7) 0.4354(4) 0.0202(13) Uani 1 1 d .
O4 O 0.9490(7) -0.1294(7) 0.3582(4) 0.0246(14) Uani 1 1 d .
O5 O 0.6477(7) -0.0652(7) 0.5835(4) 0.0226(13) Uani 1 1 d .
O6 O 0.4494(7) -0.0382(7) 0.6161(4) 0.0258(14) Uani 1 1 d .
O8 O 0.8108(7) 0.2646(7) 0.6592(4) 0.0206(13) Uani 1 1 d .
O7 O 0.9138(8) 0.4254(7) 0.8014(4) 0.0257(14) Uani 1 1 d .
O9 O 0.7774(7) 0.3673(7) 0.4868(4) 0.0214(13) Uani 1 1 d .
O10 O 0.8589(8) 0.4616(8) 0.3449(4) 0.0252(14) Uani 1 1 d .
O11 O 0.6160(7) 0.4561(7) 0.3660(4) 0.0217(13) Uani 1 1 d .
O12 O 0.9000(7) 0.6361(7) 0.4835(4) 0.0203(13) Uani 1 1 d .
O13 O 0.8416(8) 0.6704(8) 0.7961(5) 0.0317(15) Uani 1 1 d .
H13C H 0.8073 0.6012 0.8307 0.038 Uiso 1 1 d R
H13B H 0.9294 0.7527 0.8343 0.038 Uiso 1 1 d R
O14 O 0.7568(10) 0.7162(9) 0.5955(5) 0.0401(18) Uani 1 1 d .
H14B H 0.7836 0.7596 0.5482 0.048 Uiso 1 1 d R
H14A H 0.7834 0.7807 0.6467 0.048 Uiso 1 1 d R
O15 O 0.5842(8) 0.3964(8) 0.6168(6) 0.0389(17) Uani 1 1 d .
H15A H 0.5277 0.4004 0.5592 0.047 Uiso 1 1 d R
H15B H 0.5805 0.4464 0.6641 0.047 Uiso 1 1 d R
Pr1 Pr 0.82305(5) 0.13701(5) 0.51085(3) 0.01285(13) Uani 1 1 d .
Pr2 Pr 0.90053(5) 0.56440(5) 0.65929(3) 0.01434(13) Uani 1 1 d .
S1 S 0.7833(2) 0.4778(2) 0.41654(14) 0.0132(4) 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'
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
O1 C1 O2 120.0(7) . .
O1 C1 C2 120.7(7) . .
O2 C1 C2 119.0(7) . .
O1 C1 Pr2 61.9(4) . 2_766
O2 C1 Pr2 59.3(4) . 2_766
C2 C1 Pr2 163.4(5) . 2_766
C3 C2 C8 121.7(7) . .
C3 C2 C1 117.2(7) . .
C8 C2 C1 120.7(7) . .
C4 C3 C2 117.1(7) . .
C4 C3 H3 121.5 . .
C2 C3 H3 121.5 . .
N1 C4 C6 105.7(7) . .
N1 C4 C3 132.1(8) . .
C6 C4 C3 122.1(7) . .
N2 C5 N1 113.4(8) . .
N2 C5 H5 123.3 . .
N1 C5 H5 123.3 . .
C4 C6 N2 109.4(7) . .
C4 C6 C7 121.0(8) . .
N2 C6 C7 129.4(8) . .
C8 C7 C6 117.7(7) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
C7 C8 C2 120.4(7) . .
C7 C8 C9 115.3(7) . .
C2 C8 C9 124.2(7) . .
O4 C9 O3 123.8(7) . .
O4 C9 C8 118.3(7) . .
O3 C9 C8 117.9(6) . .
O5 C10 O6 122.9(7) . .
O5 C10 C11 120.1(6) . .
O6 C10 C11 116.9(6) . .
C12 C11 C17 121.9(7) . .
C12 C11 C10 116.0(7) . .
C17 C11 C10 121.9(7) . .
C11 C12 C13 117.2(8) . .
C11 C12 H12 121.4 . .
C13 C12 H12 121.4 . .
N4 C13 C12 133.0(8) . .
N4 C13 C15 105.5(7) . .
C12 C13 C15 121.5(7) . .
N3 C14 N4 113.9(7) . .
N3 C14 H14 123.1 . .
N4 C14 H14 123.1 . .
C16 C15 N3 130.0(7) . .
C16 C15 C13 121.0(7) . .
N3 C15 C13 108.7(7) . .
C17 C16 C15 117.9(8) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C16 C17 C11 120.3(8) . .
C16 C17 C18 118.2(7) . .
C11 C17 C18 121.4(7) . .
O7 C18 O8 118.8(7) . .
O7 C18 C17 119.6(7) . .
O8 C18 C17 121.5(8) . .
O7 C18 Pr2 55.3(4) . .
O8 C18 Pr2 64.2(4) . .
C17 C18 Pr2 170.6(5) . .
C5 N1 C4 106.5(7) . .
C5 N1 H1 126.8 . .
C4 N1 H1 126.8 . .
C5 N2 C6 104.9(8) . .
C14 N3 C15 104.6(7) . .
C14 N4 C13 107.3(7) . .
C14 N4 H4 126.3 . .
C13 N4 H4 126.3 . .
C1 O1 Pr2 93.1(5) . 2_766
C1 O2 Pr1 137.7(5) . .
C1 O2 Pr2 95.5(5) . 2_766
Pr1 O2 Pr2 115.75(19) . 2_766
C9 O3 Pr1 127.3(5) . .
C9 O4 Pr1 133.9(5) . 2_756
C10 O5 Pr1 123.3(5) . .
C10 O6 Pr1 146.0(5) . 2_656
C18 O8 Pr1 149.1(5) . .
C18 O8 Pr2 90.5(5) . .
Pr1 O8 Pr2 113.2(2) . .
C18 O7 Pr2 99.8(5) . .
S1 O9 Pr1 140.5(3) . .
S1 O9 Pr2 98.9(3) . .
Pr1 O9 Pr2 112.5(2) . .
S1 O10 Pr2 140.0(3) . 2_766
S1 O12 Pr1 132.8(3) . 2_766
S1 O12 Pr2 100.8(3) . .
Pr1 O12 Pr2 113.6(2) 2_766 .
Pr2 O13 H13C 109.0 . .
Pr2 O13 H13B 112.0 . .
H13C O13 H13B 109.2 . .
Pr2 O14 H14B 113.1 . .
Pr2 O14 H14A 105.1 . .
H14B O14 H14A 113.2 . .
Pr2 O15 H15A 112.3 . .
Pr2 O15 H15B 95.3 . .
H15A O15 H15B 112.7 . .
O6 Pr1 O5 79.7(2) 2_656 .
O6 Pr1 O4 157.4(2) 2_656 2_756
O5 Pr1 O4 82.1(2) . 2_756
O6 Pr1 O3 81.4(2) 2_656 .
O5 Pr1 O3 74.53(19) . .
O4 Pr1 O3 80.88(19) 2_756 .
O6 Pr1 O2 74.20(19) 2_656 .
O5 Pr1 O2 138.03(18) . .
O4 Pr1 O2 112.09(19) 2_756 .
O3 Pr1 O2 69.54(18) . .
O6 Pr1 O12 127.3(2) 2_656 2_766
O5 Pr1 O12 152.74(19) . 2_766
O4 Pr1 O12 72.3(2) 2_756 2_766
O3 Pr1 O12 109.50(19) . 2_766
O2 Pr1 O12 63.48(17) . 2_766
O6 Pr1 O8 105.1(2) 2_656 .
O5 Pr1 O8 71.56(19) . .
O4 Pr1 O8 81.49(19) 2_756 .
O3 Pr1 O8 143.50(19) . .
O2 Pr1 O8 146.97(18) . .
O12 Pr1 O8 95.06(19) 2_766 .
O6 Pr1 O9 73.5(2) 2_656 .
O5 Pr1 O9 118.34(19) . .
O4 Pr1 O9 127.59(19) 2_756 .
O3 Pr1 O9 148.32(18) . .
O2 Pr1 O9 85.01(18) . .
O12 Pr1 O9 72.97(19) 2_766 .
O8 Pr1 O9 63.93(18) . .
O10 Pr2 O7 83.8(2) 2_766 .
O10 Pr2 O14 140.1(2) 2_766 .
O7 Pr2 O14 133.9(2) . .
O10 Pr2 O15 139.1(2) 2_766 .
O7 Pr2 O15 83.2(2) . .
O14 Pr2 O15 69.9(2) . .
O10 Pr2 O13 133.6(2) 2_766 .
O7 Pr2 O13 68.7(2) . .
O14 Pr2 O13 68.7(2) . .
O15 Pr2 O13 75.4(2) . .
O10 Pr2 O2 74.5(2) 2_766 2_766
O7 Pr2 O2 127.61(18) . 2_766
O14 Pr2 O2 71.3(2) . 2_766
O15 Pr2 O2 141.1(2) . 2_766
O13 Pr2 O2 93.0(2) . 2_766
O10 Pr2 O12 81.85(19) 2_766 .
O7 Pr2 O12 160.13(19) . .
O14 Pr2 O12 64.0(2) . .
O15 Pr2 O12 98.8(2) . .
O13 Pr2 O12 131.0(2) . .
O2 Pr2 O12 60.93(17) 2_766 .
O10 Pr2 O1 68.25(19) 2_766 2_766
O7 Pr2 O1 77.93(19) . 2_766
O14 Pr2 O1 102.9(2) . 2_766
O15 Pr2 O1 144.5(2) . 2_766
O13 Pr2 O1 69.8(2) . 2_766
O2 Pr2 O1 49.82(17) 2_766 2_766
O12 Pr2 O1 109.08(17) . 2_766
O10 Pr2 O9 75.56(19) 2_766 .
O7 Pr2 O9 109.92(18) . .
O14 Pr2 O9 97.3(2) . .
O15 Pr2 O9 72.9(2) . .
O13 Pr2 O9 148.18(19) . .
O2 Pr2 O9 109.81(17) 2_766 .
O12 Pr2 O9 52.98(18) . .
O1 Pr2 O9 141.98(18) 2_766 .
O10 Pr2 O8 72.8(2) 2_766 .
O7 Pr2 O8 50.00(18) . .
O14 Pr2 O8 137.5(2) . .
O15 Pr2 O8 69.2(2) . .
O13 Pr2 O8 110.7(2) . .
O2 Pr2 O8 147.31(17) 2_766 .
O12 Pr2 O8 112.09(17) . .
O1 Pr2 O8 116.99(18) 2_766 .
O9 Pr2 O8 59.92(17) . .
O10 Pr2 C1 72.3(2) 2_766 2_766
O7 Pr2 C1 102.9(2) . 2_766
O14 Pr2 C1 84.8(2) . 2_766
O15 Pr2 C1 148.5(2) . 2_766
O13 Pr2 C1 78.1(2) . 2_766
O2 Pr2 C1 25.17(19) 2_766 2_766
O12 Pr2 C1 85.80(19) . 2_766
O1 Pr2 C1 24.96(19) 2_766 2_766
O9 Pr2 C1 130.57(19) . 2_766
O8 Pr2 C1 137.65(19) . 2_766
O10 Pr2 C18 79.4(2) 2_766 .
O7 Pr2 C18 24.9(2) . .
O14 Pr2 C18 139.8(2) . .
O15 Pr2 C18 72.7(2) . .
O13 Pr2 C18 88.3(2) . .
O2 Pr2 C18 145.13(19) 2_766 .
O12 Pr2 C18 137.3(2) . .
O1 Pr2 C18 98.98(19) 2_766 .
O9 Pr2 C18 85.2(2) . .
O8 Pr2 C18 25.31(19) . .
C1 Pr2 C18 123.5(2) 2_766 .
O11 S1 O10 111.6(3) . .
O11 S1 O9 111.1(4) . .
O10 S1 O9 110.6(3) . .
O11 S1 O12 110.6(3) . .
O10 S1 O12 108.8(4) . .
O9 S1 O12 103.9(3) . .
O11 S1 Pr2 111.8(2) . .
O10 S1 Pr2 136.5(2) . .
O9 S1 Pr2 54.1(2) . .
O12 S1 Pr2 52.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.258(10) .
C1 O2 1.272(9) .
C1 C2 1.493(11) .
C1 Pr2 2.976(8) 2_766
C2 C3 1.392(11) .
C2 C8 1.415(11) .
C3 C4 1.390(11) .
C3 H3 0.9300 .
C4 N1 1.380(10) .
C4 C6 1.380(12) .
C5 N2 1.300(12) .
C5 N1 1.353(12) .
C5 H5 0.9300 .
C6 N2 1.395(11) .
C6 C7 1.415(11) .
C7 C8 1.383(11) .
C7 H7 0.9300 .
C8 C9 1.494(10) .
C9 O4 1.236(9) .
C9 O3 1.290(9) .
C10 O5 1.259(9) .
C10 O6 1.264(9) .
C10 C11 1.495(10) .
C11 C12 1.380(11) .
C11 C17 1.416(11) .
C12 C13 1.390(11) .
C12 H12 0.9300 .
C13 N4 1.371(11) .
C13 C15 1.405(12) .
C14 N3 1.308(11) .
C14 N4 1.342(11) .
C14 H14 0.9300 .
C15 C16 1.389(11) .
C15 N3 1.403(10) .
C16 C17 1.389(11) .
C16 H16 0.9300 .
C17 C18 1.473(12) .
C18 O7 1.272(10) .
C18 O8 1.274(9) .
C18 Pr2 2.979(8) .
N1 H1 0.8600 .
N4 H4 0.8600 .
O1 Pr2 2.630(6) 2_766
O2 Pr1 2.500(5) .
O2 Pr2 2.571(5) 2_766
O3 Pr1 2.449(5) .
O4 Pr1 2.440(6) 2_756
O5 Pr1 2.422(6) .
O6 Pr1 2.381(6) 2_656
O8 Pr1 2.510(6) .
O8 Pr2 2.683(6) .
O7 Pr2 2.486(6) .
O9 S1 1.498(6) .
O9 Pr1 2.541(6) .
O9 Pr2 2.673(6) .
O10 S1 1.466(6) .
O10 Pr2 2.454(6) 2_766
O11 S1 1.447(5) .
O12 S1 1.502(6) .
O12 Pr1 2.507(6) 2_766
O12 Pr2 2.624(6) .
O13 Pr2 2.530(6) .
O13 H13C 0.8500 .
O13 H13B 0.8500 .
O14 Pr2 2.506(6) .
O14 H14B 0.8499 .
O14 H14A 0.8501 .
O15 Pr2 2.519(6) .
O15 H15A 0.8500 .
O15 H15B 0.8500 .
Pr1 O6 2.381(6) 2_656
Pr1 O4 2.440(6) 2_756
Pr1 O12 2.507(6) 2_766
Pr2 O10 2.454(6) 2_766
Pr2 O2 2.571(5) 2_766
Pr2 O1 2.630(6) 2_766
Pr2 C1 2.976(8) 2_766
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
N1 H1 O1 0.86 1.98 2.804(9) 161.5 2_655
N4 H4 N2 0.86 2.08 2.894(11) 158.5 2_646
O13 H13B N3 0.85 1.94 2.769(9) 165.2 2_767
O14 H14B O3 0.85 2.12 2.931(9) 159.1 1_565
O15 H15B O11 0.85 2.44 2.973(9) 121.8 2_666
O13 H13C N2 0.85 2.62 3.371(11) 147.7 2_656
O15 H15B O13 0.85 2.53 3.089(9) 123.8 .
O15 H15A O14 0.85 2.76 2.878(10) 89.2 .
