#------------------------------------------------------------------------------
#$Date: 2020-07-18 02:47:23 +0300 (Sat, 18 Jul 2020) $
#$Revision: 254392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243495
loop_
_publ_author_name
'Samolová, Erika'
'Fábry, Jan'
_publ_section_title
;
 Caesium propanoate monohydrate
;
_journal_coeditor_code           DJ2008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1307
_journal_page_last               1310
_journal_paper_doi               10.1107/S2056989020009639
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Cs +, C3 H5 O2 -, H2 O'
_chemical_formula_moiety         'C3 H7 Cs O3'
_chemical_formula_sum            'C3 H7 Cs O3'
_chemical_formula_weight         224
_chemical_name_common
;
caesium propionate monohydrate
;
_chemical_name_systematic
;
Caesium propanoate monohydrate
;
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_primary     'charge flipping'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7764(3)
_cell_length_b                   17.7764(3)
_cell_length_c                   4.22230(10)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    230
_cell_measurement_theta_max      29.980
_cell_measurement_theta_min      2.291
_cell_volume                     1334.25(4)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
Instrument Service (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
JANA2006 (Petříček et al.,  2014)
;
_computing_structure_refinement
;
JANA2006 (Petříček et al., 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      230
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            12844
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.466
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.2301
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details
;
Flack (1983), 831  Friedel pairs
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       33E1(11)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    22
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.0418
_refine_ls_shift/su_mean         0.0056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                1872
_reflns_number_total             2019
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            dj2008sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P -4 2ab'
_cod_original_formula_sum        'C3 H7 Cs1 O3'
_cod_database_code               2243495
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y+1/2,-z
6 x+1/2,-y+1/2,-z
7 -y+1/2,-x+1/2,z
8 y+1/2,x+1/2,z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.695062(6) 0.195062(6) 0.48412(6) 0.03299(4) Uani d . 1 4 . .
Cs Cs2 0.420270(6) 0.079730(6) 0.51015(5) 0.03461(4) Uani d . 1 4 . .
O O1 0.56778(8) 0.21997(9) 0.9877(8) 0.0493(5) Uani d . 1 8 . .
O O2 0.44454(7) 0.20549(7) 1.0090(6) 0.0395(4) Uani d . 1 8 . .
O O3 0.78820(8) 0.28820(8) 0.9682(10) 0.0442(7) Uani d . 1 4 . .
O O4 0.56624(9) 0.06624(9) 0.0554(10) 0.0534(9) Uani d . 1 4 . .
C C1 0.50192(12) 0.24285(12) 0.9444(5) 0.0310(6) Uani d . 1 8 . .
C C2 0.49413(16) 0.32018(16) 0.7976(7) 0.0549(9) Uani d . 1 8 . .
C C3 0.41676(19) 0.34209(18) 0.6915(8) 0.0631(11) Uani d . 1 8 . .
H H1c2 0.513302 0.35775 0.943391 0.0658 Uiso d . 1 8 . .
H H2c2 0.528887 0.324875 0.621629 0.0658 Uiso d . 1 8 . .
H H1c3 0.383944 0.344695 0.871774 0.0947 Uiso d . 1 8 . .
H H2c3 0.418684 0.390343 0.589772 0.0947 Uiso d . 1 8 . .
H H3c3 0.398058 0.305262 0.545034 0.0947 Uiso d . 1 8 . .
H H1o3 0.7817(4) 0.3335(4) 0.994(9) 0.0662 Uiso d . 1 8 . .
H H1o4 0.5599(3) 0.1117(3) 0.035(8) 0.0801 Uiso d . 1 8 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cs1 O1 1_554 . . 84.96(7) ?
O1 Cs1 O1 1_554 . 8_544 75.75(6) ?
O1 Cs1 O1 1_554 . 8_545 131.38(5) ?
O1 Cs1 O3 1_554 . 1_554 81.03(6) ?
O1 Cs1 O3 1_554 . . 138.89(5) ?
O1 Cs1 O4 1_554 . . 46.47(5) ?
O1 Cs1 O1 . . 8_544 131.38(5) ?
O1 Cs1 O1 . . 8_545 75.17(6) ?
O1 Cs1 O3 . . 1_554 139.66(4) ?
O1 Cs1 O3 . . . 82.14(7) ?
O1 Cs1 O4 . . . 88.43(6) ?
O1 Cs1 O1 8_544 . 8_545 84.96(7) ?
O1 Cs1 O3 8_544 . 1_554 81.03(6) ?
O1 Cs1 O3 8_544 . . 138.89(5) ?
O1 Cs1 O4 8_544 . . 46.47(5) ?
O1 Cs1 O3 8_545 . 1_554 139.66(4) ?
O1 Cs1 O3 8_545 . . 82.14(7) ?
O1 Cs1 O4 8_545 . . 88.43(6) ?
O3 Cs1 O3 1_554 . . 84.05(8) ?
O3 Cs1 O4 1_554 . . 107.86(8) ?
O3 Cs1 O4 . . . 168.08(8) ?
O2 Cs2 O2 1_554 . . 85.68(6) ?
O2 Cs2 O2 1_554 . 7_554 74.70(5) ?
O2 Cs2 O2 1_554 . 7_555 131.48(4) ?
O2 Cs2 O3 1_554 . 3_566 45.21(4) ?
O2 Cs2 O3 1_554 . 3_567 91.97(5) ?
O2 Cs2 O4 1_554 . . 62.50(5) ?
O2 Cs2 O4 1_554 . 1_556 113.38(5) ?
O2 Cs2 O4 1_554 . 2_655 99.35(7) ?
O2 Cs2 O4 1_554 . 2_656 167.93(4) ?
O2 Cs2 O2 . . 7_554 131.48(4) ?
O2 Cs2 O2 . . 7_555 74.89(5) ?
O2 Cs2 O3 . . 3_566 90.09(6) ?
O2 Cs2 O3 . . 3_567 44.10(4) ?
O2 Cs2 O4 . . . 110.17(5) ?
O2 Cs2 O4 . . 1_556 59.75(5) ?
O2 Cs2 O4 . . 2_655 166.01(5) ?
O2 Cs2 O4 . . 2_656 94.51(7) ?
O2 Cs2 O2 7_554 . 7_555 85.68(6) ?
O2 Cs2 O3 7_554 . 3_566 45.21(4) ?
O2 Cs2 O3 7_554 . 3_567 91.97(5) ?
O2 Cs2 O4 7_554 . . 99.35(7) ?
O2 Cs2 O4 7_554 . 1_556 167.93(4) ?
O2 Cs2 O4 7_554 . 2_655 62.50(5) ?
O2 Cs2 O4 7_554 . 2_656 113.38(5) ?
O2 Cs2 O3 7_555 . 3_566 90.09(6) ?
O2 Cs2 O3 7_555 . 3_567 44.10(4) ?
O2 Cs2 O4 7_555 . . 166.01(5) ?
O2 Cs2 O4 7_555 . 1_556 94.51(7) ?
O2 Cs2 O4 7_555 . 2_655 110.17(5) ?
O2 Cs2 O4 7_555 . 2_656 59.75(5) ?
O3 Cs2 O3 3_566 . 3_567 64.87(8) ?
O3 Cs2 O4 3_566 . . 102.75(7) ?
O3 Cs2 O4 3_566 . 1_556 146.78(4) ?
O3 Cs2 O4 3_566 . 2_655 102.75(7) ?
O3 Cs2 O4 3_566 . 2_656 146.78(4) ?
O3 Cs2 O4 3_567 . . 147.56(4) ?
O3 Cs2 O4 3_567 . 1_556 96.57(7) ?
O3 Cs2 O4 3_567 . 2_655 147.56(4) ?
O3 Cs2 O4 3_567 . 2_656 96.57(7) ?
O4 Cs2 O4 . . 1_556 77.84(8) ?
O4 Cs2 O4 . . 2_655 61.92(5) ?
O4 Cs2 O4 . . 2_656 106.39(6) ?
O4 Cs2 O4 1_556 . 2_655 106.39(6) ?
O4 Cs2 O4 1_556 . 2_656 57.23(5) ?
O4 Cs2 O4 2_655 . 2_656 77.84(8) ?
Cs1 O1 Cs1 . . 1_556 84.96(4) ?
Cs2 O2 Cs2 . . 1_556 85.68(3) ?
Cs1 O3 Cs1 . . 1_556 84.05(4) ?
Cs1 O3 Cs2 . . 4_656 107.57(11) ?
Cs1 O3 Cs2 . . 4_657 172.44(11) ?
Cs1 O3 Cs2 1_556 . 4_656 168.38(11) ?
Cs1 O3 Cs2 1_556 . 4_657 103.51(11) ?
H1o3 O3 H1o3 . . 8_545 105.0(10) ?
Cs1 O4 Cs2 . . 1_554 137.82(6) ?
Cs1 O4 Cs2 . . . 99.19(9) ?
Cs1 O4 Cs2 . . 2_654 137.82(6) ?
Cs1 O4 Cs2 . . 2_655 99.19(9) ?
Cs2 O4 Cs2 1_554 . . 77.84(4) ?
Cs2 O4 Cs2 1_554 . 2_654 70.40(6) ?
Cs2 O4 Cs2 1_554 . 2_655 120.22(5) ?
Cs2 O4 Cs2 . . 2_654 120.22(5) ?
Cs2 O4 Cs2 . . 2_655 76.52(7) ?
Cs2 O4 Cs2 2_654 . 2_655 77.84(4) ?
H1o4 O4 H1o4 . . 8_545 105.0(7) ?
O1 C1 O2 . . . 124.0(2) ?
O1 C1 C2 . . . 116.1(2) ?
O2 C1 C2 . . . 119.9(2) ?
C1 C2 C3 . . . 116.3(2) ?
C1 C2 H1c2 . . . 109.47 ?
C1 C2 H2c2 . . . 109.47 ?
C3 C2 H1c2 . . . 109.47 ?
C3 C2 H2c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 101.72 ?
C2 C3 H1c3 . . . 109.47 ?
C2 C3 H2c3 . . . 109.47 ?
C2 C3 H3c3 . . . 109.47 ?
H1c3 C3 H2c3 . . . 109.47 ?
H1c3 C3 H3c3 . . . 109.47 ?
H2c3 C3 H3c3 . . . 109.47 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.253(3) ?
O2 C1 . . 1.247(3) ?
C1 C2 . . 1.514(4) ?
C2 C3 . . 1.498(4) ?
C2 H1c2 . . 0.97 ?
C2 H2c2 . . 0.97 ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C3 H3c3 . . 0.96 ?
Cs1 O1 . 1_554 3.116(2) ?
Cs1 O1 . . 3.136(2) ?
Cs1 O1 . 8_544 3.116(2) ?
Cs1 O1 . 8_545 3.136(2) ?
Cs1 O3 . 1_554 3.198(3) ?
Cs1 O3 . . 3.108(3) ?
Cs2 O2 . . 3.102(2) ?
Cs2 O2 . 7_554 3.108(2) ?
Cs2 O2 . 7_555 3.102(2) ?
Cs2 O3 . 3_566 3.886(3) ?
Cs2 O3 . 3_567 3.984(3) ?
Cs2 O4 . . 3.237(3) ?
Cs2 O4 . 1_556 3.477(3) ?
Cs2 O4 . 2_655 3.237(3) ?
Cs2 O4 . 2_656 3.477(3) ?
O3 H1o3 . . 0.820(9) ?
O3 H1o3 . 8_545 0.820(9) ?
O4 H1o4 . . 0.820(7) ?
O4 H1o4 . 8_545 0.820(7) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1o3 O2 . . 4_657 0.820(9) 1.988(7) 2.783(2) 163.3(19) y
O4 H1o4 O1 . . 1_554 0.820(7) 1.941(6) 2.748(2) 168.0(5) y
O4 H1o4 O2 . . 1_554 0.820(7) 2.646(5) 3.293(2) 137.0(5) y
O3 H1o3 O2 . 8_545 6_557 0.820(9) 1.988(7) 2.783(2) 163.3(19) y
O4 H1o4 O1 . 8_545 8_544 0.820(7) 1.941(6) 2.748(2) 168.0(5) y
O4 H1o4 O2 . 8_545 8_544 0.820(7) 2.646(5) 3.293(2) 137.0(5) y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
H1o3 . O3 . H1o3 7_555 105 0.01
H1o4 . O4 . H1o4 8_545 105 0.01
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O3 . H1o3 . 0.82 0.001
O4 . H1o4 . 0.82 0.001
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.97(3) 1 0 0 0 1 0 0 0 1
2 0.03(3) -1 0 0 0 -1 0 0 0 -1
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

_cod_database_fobs_code 2243495
