#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215344.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_7215344
loop_
_publ_author_name
'Chen, Peng'
'Chen, Han'
'Yan, Pengfei'
'Wang, Yan'
'Li, Guangming'
_publ_section_title
;
 Effect of lanthanide contraction and rigid ligand on the structure of
 salen-type lanthanide complexes
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6237
_journal_paper_doi               10.1039/c1ce05501a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C48 H52 Cl6 N4 O12 Pr2 Zn2'
_chemical_formula_weight         1502.24
_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                105.91(3)
_cell_angle_beta                 95.95(3)
_cell_angle_gamma                96.73(3)
_cell_formula_units_Z            1
_cell_length_a                   10.393(2)
_cell_length_b                   11.270(2)
_cell_length_c                   12.065(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1336.0(5)
_computing_cell_refinement       SAINT-plus
_computing_data_collection       'SMART '
_computing_data_reduction        SAINT-plus
_computing_molecular_graphics    SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       ω
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13243
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.6460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                5358
_reflns_number_total             6057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05501a.txt
_cod_data_source_block           ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1336.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215344
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 0.478769(14) 0.814823(13) 0.342226(11) 0.02280(5) Uani 1 1 d .
Zn1 Zn 0.29948(3) 0.67862(3) 0.05336(2) 0.02603(7) Uani 1 1 d .
Cl1 Cl 0.38633(7) 0.93173(6) 0.56953(6) 0.03378(15) Uani 1 1 d .
Cl2 Cl 0.65589(7) 0.75848(7) 0.50411(6) 0.03751(16) Uani 1 1 d .
Cl3 Cl 0.32662(7) 0.47545(6) -0.00796(6) 0.03495(15) Uani 1 1 d .
O1 O 0.5343(2) 0.60427(19) 0.23912(17) 0.0394(5) Uani 1 1 d D
H1 H 0.545(4) 0.599(4) 0.1716(19) 0.075(14) Uiso 1 1 d D
O2 O 0.3277(2) 0.9752(2) 0.31600(18) 0.0382(5) Uani 1 1 d D
H2 H 0.366(5) 1.045(3) 0.357(4) 0.114(19) Uiso 1 1 d D
O3 O 0.27675(17) 0.70611(16) 0.22265(14) 0.0260(4) Uani 1 1 d .
O4 O 0.46732(18) 0.79510(17) 0.13557(15) 0.0296(4) Uani 1 1 d .
O5 O 0.70191(19) 0.84843(19) 0.24508(17) 0.0359(5) Uani 1 1 d .
O6 O 0.31576(18) 0.65266(17) 0.41431(15) 0.0302(4) Uani 1 1 d .
C1 C 0.7889(3) 0.9088(3) 0.0836(3) 0.0417(7) Uani 1 1 d .
H1A H 0.8742 0.9285 0.1223 0.050 Uiso 1 1 calc R
C2 C 0.0209(4) 0.7641(3) -0.2987(2) 0.0456(8) Uani 1 1 d .
H2A H 0.0050 0.7822 -0.3691 0.055 Uiso 1 1 calc R
C3 C 0.7610(4) 0.9231(3) -0.0277(3) 0.0483(8) Uani 1 1 d .
H3A H 0.8283 0.9522 -0.0631 0.058 Uiso 1 1 calc R
C4 C -0.0449(3) 0.5771(3) 0.3521(3) 0.0404(7) Uani 1 1 d .
H4A H -0.1169 0.5539 0.3854 0.049 Uiso 1 1 calc R
C5 C 0.8296(3) 0.8868(3) 0.3125(3) 0.0482(8) Uani 1 1 d .
H5A H 0.8913 0.8417 0.2712 0.072 Uiso 1 1 calc R
H5B H 0.8275 0.8696 0.3860 0.072 Uiso 1 1 calc R
H5C H 0.8553 0.9747 0.3254 0.072 Uiso 1 1 calc R
C6 C 0.3428(3) 0.6096(3) 0.5150(2) 0.0409(7) Uani 1 1 d .
H6A H 0.3111 0.5219 0.4955 0.061 Uiso 1 1 calc R
H6B H 0.2998 0.6541 0.5767 0.061 Uiso 1 1 calc R
H6C H 0.4355 0.6243 0.5400 0.061 Uiso 1 1 calc R
C7 C 0.6372(3) 0.8948(3) -0.0840(3) 0.0433(8) Uani 1 1 d .
H7A H 0.6208 0.9063 -0.1573 0.052 Uiso 1 1 calc R
C8 C -0.0632(3) 0.5952(3) 0.2445(2) 0.0352(6) Uani 1 1 d .
H8A H -0.1474 0.5811 0.2042 0.042 Uiso 1 1 calc R
C9 C 0.1894(4) 0.9630(3) 0.2994(4) 0.0599(10) Uani 1 1 d .
H9A H 0.1634 1.0400 0.2926 0.090 Uiso 1 1 calc R
H9B H 0.1563 0.9436 0.3648 0.090 Uiso 1 1 calc R
H9C H 0.1547 0.8971 0.2296 0.090 Uiso 1 1 calc R
C10 C 0.0805(3) 0.5932(3) 0.4121(2) 0.0352(7) Uani 1 1 d .
H10A H 0.0925 0.5778 0.4841 0.042 Uiso 1 1 calc R
C11 C -0.0830(4) 0.7192(3) -0.2505(3) 0.0451(8) Uani 1 1 d .
H11A H -0.1681 0.7077 -0.2884 0.054 Uiso 1 1 calc R
C12 C 0.4024(3) 0.8261(3) -0.0983(2) 0.0334(6) Uani 1 1 d .
H12A H 0.3924 0.8570 -0.1622 0.040 Uiso 1 1 calc R
C13 C 0.1733(3) 0.7543(2) -0.1381(2) 0.0298(6) Uani 1 1 d .
C14 C 0.0442(3) 0.6352(2) 0.1934(2) 0.0266(5) Uani 1 1 d .
C15 C 0.1470(4) 0.7820(3) -0.2437(2) 0.0407(7) Uani 1 1 d .
H15A H 0.2156 0.8128 -0.2768 0.049 Uiso 1 1 calc R
C16 C 0.1868(3) 0.6320(2) 0.3646(2) 0.0262(5) Uani 1 1 d .
C17 C 0.5586(3) 0.8340(2) 0.0782(2) 0.0275(6) Uani 1 1 d .
C18 C 0.6879(3) 0.8652(2) 0.1350(2) 0.0316(6) Uani 1 1 d .
C19 C 0.5311(3) 0.8480(2) -0.0346(2) 0.0318(6) Uani 1 1 d .
C20 C -0.0598(3) 0.6916(3) -0.1460(2) 0.0371(7) Uani 1 1 d .
H20A H -0.1296 0.6610 -0.1141 0.044 Uiso 1 1 calc R
C21 C 0.0145(3) 0.6574(2) 0.0813(2) 0.0293(6) Uani 1 1 d .
H21A H -0.0731 0.6513 0.0519 0.035 Uiso 1 1 calc R
C22 C 0.0673(3) 0.7092(2) -0.0882(2) 0.0293(6) Uani 1 1 d .
C23 C 0.1706(3) 0.6575(2) 0.2561(2) 0.0238(5) Uani 1 1 d .
C24 C 0.5190(5) 0.4877(3) 0.2609(3) 0.0643(12) Uani 1 1 d .
H24A H 0.5922 0.4463 0.2397 0.096 Uiso 1 1 calc R
H24B H 0.4398 0.4377 0.2158 0.096 Uiso 1 1 calc R
H24C H 0.5144 0.4994 0.3422 0.096 Uiso 1 1 calc R
N1 N 0.2992(2) 0.7677(2) -0.07538(18) 0.0288(5) Uani 1 1 d .
N2 N 0.1014(2) 0.6851(2) 0.01948(17) 0.0267(5) 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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
O3 Pr1 O4 64.03(6) . .
O3 Pr1 O1 76.19(7) . .
O4 Pr1 O1 71.17(7) . .
O3 Pr1 O2 70.67(7) . .
O4 Pr1 O2 77.48(7) . .
O1 Pr1 O2 141.79(7) . .
O3 Pr1 O6 59.22(6) . .
O4 Pr1 O6 119.43(6) . .
O1 Pr1 O6 76.52(7) . .
O2 Pr1 O6 101.44(7) . .
O3 Pr1 O5 120.75(6) . .
O4 Pr1 O5 59.28(6) . .
O1 Pr1 O5 70.96(7) . .
O2 Pr1 O5 110.72(7) . .
O6 Pr1 O5 145.71(6) . .
O3 Pr1 Cl2 134.22(5) . .
O4 Pr1 Cl2 134.04(5) . .
O1 Pr1 Cl2 74.63(6) . .
O2 Pr1 Cl2 143.33(5) . .
O6 Pr1 Cl2 80.05(5) . .
O5 Pr1 Cl2 81.15(5) . .
O3 Pr1 Cl1 137.77(5) . 2_676
O4 Pr1 Cl1 98.08(5) . 2_676
O1 Pr1 Cl1 136.82(6) . 2_676
O2 Pr1 Cl1 68.08(5) . 2_676
O6 Pr1 Cl1 138.47(5) . 2_676
O5 Pr1 Cl1 67.95(5) . 2_676
Cl2 Pr1 Cl1 86.42(4) . 2_676
O3 Pr1 Cl1 101.74(5) . .
O4 Pr1 Cl1 147.58(5) . .
O1 Pr1 Cl1 136.52(5) . .
O2 Pr1 Cl1 70.20(5) . .
O6 Pr1 Cl1 66.32(5) . .
O5 Pr1 Cl1 135.74(5) . .
Cl2 Pr1 Cl1 77.37(3) . .
Cl1 Pr1 Cl1 72.46(4) 2_676 .
O3 Pr1 Zn1 32.05(4) . .
O4 Pr1 Zn1 32.53(4) . .
O1 Pr1 Zn1 66.25(5) . .
O2 Pr1 Zn1 75.56(5) . .
O6 Pr1 Zn1 87.65(5) . .
O5 Pr1 Zn1 89.06(5) . .
Cl2 Pr1 Zn1 140.74(2) . .
Cl1 Pr1 Zn1 124.75(3) 2_676 .
Cl1 Pr1 Zn1 130.72(2) . .
O3 Zn1 O4 78.38(7) . .
O3 Zn1 N1 142.08(8) . .
O4 Zn1 N1 88.17(8) . .
O3 Zn1 N2 87.66(8) . .
O4 Zn1 N2 139.14(8) . .
N1 Zn1 N2 79.66(9) . .
O3 Zn1 Cl3 103.80(6) . .
O4 Zn1 Cl3 113.37(7) . .
N1 Zn1 Cl3 114.07(7) . .
N2 Zn1 Cl3 107.19(7) . .
O3 Zn1 Pr1 39.14(5) . .
O4 Zn1 Pr1 39.97(5) . .
N1 Zn1 Pr1 123.34(6) . .
N2 Zn1 Pr1 121.18(6) . .
Cl3 Zn1 Pr1 108.38(4) . .
Pr1 Cl1 Pr1 107.54(4) 2_676 .
C24 O1 Pr1 133.3(2) . .
C24 O1 H1 113(3) . .
Pr1 O1 H1 112(3) . .
C9 O2 Pr1 130.03(19) . .
C9 O2 H2 115(4) . .
Pr1 O2 H2 107(4) . .
C23 O3 Zn1 122.95(15) . .
C23 O3 Pr1 127.82(14) . .
Zn1 O3 Pr1 108.81(8) . .
C17 O4 Zn1 122.73(16) . .
C17 O4 Pr1 129.02(16) . .
Zn1 O4 Pr1 107.51(8) . .
C18 O5 C5 117.0(2) . .
C18 O5 Pr1 117.37(16) . .
C5 O5 Pr1 122.85(17) . .
C16 O6 C6 116.2(2) . .
C16 O6 Pr1 115.48(13) . .
C6 O6 Pr1 126.68(16) . .
C18 C1 C3 119.1(3) . .
C18 C1 H1A 120.5 . .
C3 C1 H1A 120.5 . .
C15 C2 C11 120.7(3) . .
C15 C2 H2A 119.6 . .
C11 C2 H2A 119.6 . .
C7 C3 C1 120.6(3) . .
C7 C3 H3A 119.7 . .
C1 C3 H3A 119.7 . .
C8 C4 C10 120.5(3) . .
C8 C4 H4A 119.8 . .
C10 C4 H4A 119.8 . .
O5 C5 H5A 109.5 . .
O5 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O5 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O6 C6 H6A 109.5 . .
O6 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O6 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 C19 122.0(3) . .
C3 C7 H7A 119.0 . .
C19 C7 H7A 119.0 . .
C4 C8 C14 121.0(3) . .
C4 C8 H8A 119.5 . .
C14 C8 H8A 119.5 . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C16 C10 C4 119.8(2) . .
C16 C10 H10A 120.1 . .
C4 C10 H10A 120.1 . .
C20 C11 C2 119.9(3) . .
C20 C11 H11A 120.0 . .
C2 C11 H11A 120.0 . .
N1 C12 C19 126.1(2) . .
N1 C12 H12A 117.0 . .
C19 C12 H12A 117.0 . .
C15 C13 N1 125.0(3) . .
C15 C13 C22 118.9(3) . .
N1 C13 C22 116.1(2) . .
C23 C14 C8 118.7(2) . .
C23 C14 C21 124.2(2) . .
C8 C14 C21 117.0(2) . .
C2 C15 C13 120.5(3) . .
C2 C15 H15A 119.7 . .
C13 C15 H15A 119.7 . .
O6 C16 C10 126.1(2) . .
O6 C16 C23 112.8(2) . .
C10 C16 C23 121.1(3) . .
O4 C17 C18 117.4(2) . .
O4 C17 C19 123.6(3) . .
C18 C17 C19 119.0(2) . .
C1 C18 O5 124.9(3) . .
C1 C18 C17 121.7(3) . .
O5 C18 C17 113.4(2) . .
C17 C19 C7 117.7(3) . .
C17 C19 C12 124.1(2) . .
C7 C19 C12 118.1(3) . .
C11 C20 C22 120.5(3) . .
C11 C20 H20A 119.7 . .
C22 C20 H20A 119.7 . .
N2 C21 C14 124.5(3) . .
N2 C21 H21A 117.8 . .
C14 C21 H21A 117.8 . .
C20 C22 N2 125.0(3) . .
C20 C22 C13 119.4(2) . .
N2 C22 C13 115.6(2) . .
O3 C23 C14 124.2(2) . .
O3 C23 C16 116.9(2) . .
C14 C23 C16 118.8(2) . .
O1 C24 H24A 109.5 . .
O1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C12 N1 C13 123.5(2) . .
C12 N1 Zn1 124.0(2) . .
C13 N1 Zn1 112.46(16) . .
C21 N2 C22 122.3(2) . .
C21 N2 Zn1 125.02(18) . .
C22 N2 Zn1 112.30(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O3 2.406(2) .
Pr1 O4 2.4308(17) .
Pr1 O1 2.522(2) .
Pr1 O2 2.590(2) .
Pr1 O6 2.7235(19) .
Pr1 O5 2.738(2) .
Pr1 Cl2 2.7955(10) .
Pr1 Cl1 2.8883(12) 2_676
Pr1 Cl1 3.0070(11) .
Pr1 Zn1 3.6090(14) .
Zn1 O3 2.0233(17) .
Zn1 O4 2.035(2) .
Zn1 N1 2.068(2) .
Zn1 N2 2.071(2) .
Zn1 Cl3 2.2661(9) .
Cl1 Pr1 2.8883(12) 2_676
O1 C24 1.403(4) .
O1 H1 0.821(18) .
O2 C9 1.416(4) .
O2 H2 0.834(19) .
O3 C23 1.324(3) .
O4 C17 1.332(3) .
O5 C18 1.387(3) .
O5 C5 1.434(4) .
O6 C16 1.376(3) .
O6 C6 1.440(3) .
C1 C18 1.382(4) .
C1 C3 1.400(5) .
C1 H1A 0.9300 .
C2 C15 1.372(5) .
C2 C11 1.387(5) .
C2 H2A 0.9300 .
C3 C7 1.350(5) .
C3 H3A 0.9300 .
C4 C8 1.365(4) .
C4 C10 1.390(4) .
C4 H4A 0.9300 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C19 1.421(4) .
C7 H7A 0.9300 .
C8 C14 1.417(4) .
C8 H8A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C16 1.377(4) .
C10 H10A 0.9300 .
C11 C20 1.384(4) .
C11 H11A 0.9300 .
C12 N1 1.288(4) .
C12 C19 1.430(4) .
C12 H12A 0.9300 .
C13 C15 1.401(4) .
C13 N1 1.412(4) .
C13 C22 1.417(4) .
C14 C23 1.405(4) .
C14 C21 1.450(3) .
C15 H15A 0.9300 .
C16 C23 1.413(3) .
C17 C18 1.402(4) .
C17 C19 1.417(4) .
C20 C22 1.393(4) .
C20 H20A 0.9300 .
C21 N2 1.292(3) .
C21 H21A 0.9300 .
C22 N2 1.417(3) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
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
O1 H1 Cl3 0.821(18) 2.50(3) 3.231(2) 148(4) 2_665
O1 H1 Cl3 0.821(18) 2.90(4) 3.348(3) 117(3) .
O2 H2 Cl2 0.834(19) 2.43(3) 3.159(2) 146(5) 2_676
O2 H2 Cl1 0.834(19) 2.59(5) 3.077(3) 118(4) 2_676
