#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/35/2013520.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_2013520
loop_
_publ_author_name
'G. Chevrier '
'J.M. Kiat '
'J. Guida '
'A. Navaza'
_publ_section_title
;
 An ordered low-temperature phase of barium nitroprusside trihydrate
 studied by neutron diffraction
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i59
_journal_page_last               i62
_journal_paper_doi               10.1107/S0108270103010199
_journal_volume                  59
_journal_year                    2003
_chemical_formula_analytical     'C5 Ba1 Fe1 N6 O1, 3H2 O1'
_chemical_formula_iupac          'Ba [Fe (C N)5 (N O)], 3H2 O'
_chemical_formula_moiety         'Ba1 1+, C5 Fe1 N6 O1 1-, 3H2 O1'
_chemical_formula_structural     'C5 Ba1 Fe1 N6 O1, 3H2 O1'
_chemical_formula_sum            'C5 H6 Ba Fe N6 O4'
_chemical_formula_weight         407.31
_chemical_name_common            'baryum nitroprusside trihydrate'
_chemical_name_systematic        ?
_space_group_IT_number           1
_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
_cell_angle_alpha                90.040(3)
_cell_angle_beta                 90.003(5)
_cell_angle_gamma                89.994(5)
_cell_formula_units_Z            4
_cell_length_a                   19.01(9)
_cell_length_b                   7.694(16)
_cell_length_c                   8.72(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      15.5
_cell_volume                     1275(7)
_computing_molecular_graphics    'CAMERON (Pearce et al., 2000)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_measurement_device
'Four-circle diffractometer, 6T2 Orphee reactor'
_diffrn_measurement_method
;
ω 3<2θ<50
ω-θ 50<2θ<80
ω-2θ 80<2θ<110
;
_diffrn_radiation_monochromator  'Er filters'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Orphee reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.548(5)
_diffrn_reflns_av_R_equivalents  0.0070
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2453
_diffrn_reflns_theta_full        54.96
_diffrn_reflns_theta_max         54.96
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.1579
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'laboratory program'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             419.0
_exptl_crystal_size_max          5.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.092
_refine_ls_extinction_coef       0.00229(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   3.748
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2415
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      3.745
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/(σ²Fo²) where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0874
_reflns_number_observed          2260
_reflns_number_total             2415
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sq1015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1276.(7)
_cod_original_formula_sum        'C5 H6  Ba1 Fe1 N6 O4'
_cod_database_code               2013520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0.4013(9) 0.922(2) 0.2492(17) 0.0128(10) Uani d . 1 . . Ba
Ba2 0.6067(9) 0.070(2) 0.7499(17) 0.0128(10) Uani d . 1 . . Ba
Ba3 0.1039(9) 0.927(2) 0.7478(16) 0.0128(10) Uani d . 1 . . Ba
Ba4 0.8999(9) 0.074(2) 0.2482(17) 0.0128(10) Uani d . 1 . . Ba
Fe1 0.6645(5) 0.5806(11) 0.2484(9) 0.0085(6) Uani d . 1 . . Fe
Fe2 0.3389(5) 0.4179(11) 0.7487(9) 0.0085(6) Uani d . 1 . . Fe
Fe3 0.8392(5) 0.5817(11) 0.7486(9) 0.0085(6) Uani d . 1 . . Fe
Fe4 0.1649(5) 0.4186(11) 0.2489(9) 0.0085(6) Uani d . 1 . . Fe
O1 0.8120(9) 0.543(2) 0.2445(17) 0.0248(12) Uani d . 1 . . O
O2 0.1927(10) 0.453(2) 0.7446(17) 0.0248(12) Uani d . 1 . . O
O3 0.6914(9) 0.548(2) 0.7545(16) 0.0248(12) Uani d . 1 . . O
O4 0.3107(9) 0.457(2) 0.2564(16) 0.0248(12) Uani d . 1 . . O
N11 0.7526(6) 0.5594(12) 0.2465(9) 0.0122(6) Uani d . 1 . . N
N12 0.2515(6) 0.4432(12) 0.7462(9) 0.0122(6) Uani d . 1 . . N
N13 0.7518(5) 0.5552(12) 0.7531(9) 0.0122(6) Uani d . 1 . . N
N14 0.2525(5) 0.4431(12) 0.2539(9) 0.0122(6) Uani d . 1 . . N
N21 0.5028(5) 0.6469(12) 0.2589(9) 0.0194(7) Uiso d . 1 . . N
N22 0.5012(5) 0.3475(12) 0.7607(9) 0.0194(7) Uiso d . 1 . . N
N23 1.0007(5) 0.6485(12) 0.7384(9) 0.0194(7) Uiso d . 1 . . N
N24 0.0031(5) 0.3497(12) 0.2385(9) 0.0194(7) Uiso d . 1 . . N
N31 0.6396(5) 0.3033(11) 0.5037(9) 0.0206(11) Uiso d . 1 . . N
N32 0.3646(5) 0.6939(11) 1.0046(9) 0.0206(11) Uiso d . 1 . . N
N33 0.8743(5) 0.2905(11) 0.9881(9) 0.0206(11) Uiso d . 1 . . N
N34 0.1299(5) 0.7090(11) 0.4860(9) 0.0206(11) Uiso d . 1 . . N
N41 0.6629(5) 0.8711(12) 0.4993(10) 0.0194(12) Uiso d . 1 . . N
N42 0.3411(5) 0.1267(11) 0.9992(10) 0.0194(12) Uiso d . 1 . . N
N43 0.8467(5) 0.8553(11) 1.0106(9) 0.0194(12) Uiso d . 1 . . N
N44 0.1577(5) 0.1432(11) 0.5100(9) 0.0194(12) Uiso d . 1 . . N
N51 0.6575(5) 0.8545(11) -0.0109(10) 0.0207(13) Uiso d . 1 . . N
N52 0.3459(5) 0.1434(11) 0.4878(10) 0.0207(13) Uiso d . 1 . . N
N53 0.8413(5) 0.8709(12) 0.4986(10) 0.0207(13) Uiso d . 1 . . N
N54 0.1632(5) 0.1266(12) -0.0009(10) 0.0207(13) Uiso d . 1 . . N
N61 0.6302(5) 0.2900(11) 0.0115(9) 0.0210(11) Uiso d . 1 . . N
N62 0.3744(5) 0.7070(11) 0.5111(9) 0.0210(11) Uiso d . 1 . . N
N63 0.8647(5) 0.3034(11) 0.4940(9) 0.0210(11) Uiso d . 1 . . N
N64 0.1400(5) 0.6955(11) -0.0045(9) 0.0210(11) Uiso d . 1 . . N
C21 0.5642(7) 0.6200(16) 0.2581(13) 0.0145(9) Uiso d . 1 . . C
C22 0.4408(7) 0.3776(16) 0.7567(13) 0.0145(9) Uiso d . 1 . . C
C23 0.9404(8) 0.6215(17) 0.7460(13) 0.0145(9) Uiso d . 1 . . C
C24 0.0635(8) 0.3786(17) 0.2454(13) 0.0145(9) Uiso d . 1 . . C
C31 0.6496(6) 0.4111(15) 0.4102(13) 0.0139(16) Uiso d . 1 . . C
C32 0.3549(6) 0.5865(15) 0.9106(13) 0.0139(16) Uiso d . 1 . . C
C33 0.8601(7) 0.4007(15) 0.8975(13) 0.0139(16) Uiso d . 1 . . C
C34 0.1437(7) 0.5974(16) 0.3973(13) 0.0139(16) Uiso d . 1 . . C
C41 0.6644(7) 0.7668(15) 0.4027(13) 0.0126(17) Uiso d . 1 . . C
C42 0.3388(7) 0.2368(17) 0.9030(13) 0.0126(17) Uiso d . 1 . . C
C43 0.8410(7) 0.7547(16) 0.9062(13) 0.0126(17) Uiso d . 1 . . C
C44 0.1626(7) 0.2473(16) 0.4072(13) 0.0126(17) Uiso d . 1 . . C
C51 0.6617(7) 0.7527(17) 0.0855(13) 0.0130(17) Uiso d . 1 . . C
C52 0.3409(7) 0.2498(15) 0.5850(13) 0.0130(17) Uiso d . 1 . . C
C53 0.8391(7) 0.7615(16) 0.5914(14) 0.0130(17) Uiso d . 1 . . C
C54 0.1645(7) 0.2373(17) 0.0904(14) 0.0130(17) Uiso d . 1 . . C
C61 0.6435(6) 0.3981(15) 0.1023(12) 0.0120(16) Uiso d . 1 . . C
C62 0.3599(6) 0.5993(15) 0.6006(12) 0.0120(16) Uiso d . 1 . . C
C63 0.8547(6) 0.4089(15) 0.5879(13) 0.0120(16) Uiso d . 1 . . C
C64 0.1489(7) 0.5884(15) 0.0889(13) 0.0120(16) Uiso d . 1 . . C
O21 0.2542(9) 0.892(2) 0.2572(18) 0.0163(10) Uani d . 1 . . O
O22 0.7493(9) 0.114(2) 0.7535(17) 0.0163(10) Uani d . 1 . . O
O23 0.2511(9) 0.892(2) 0.7450(18) 0.0163(10) Uani d . 1 . . O
O24 0.7573(9) 0.112(2) 0.2454(17) 0.0163(10) Uani d . 1 . . O
O31 0.4801(7) 0.2487(17) 0.2134(14) 0.0183(14) Uani d . 1 . . O
O32 0.5255(7) 0.7521(18) 0.7154(15) 0.0183(14) Uani d . 1 . . O
O33 0.0245(7) 0.2480(17) 0.7803(14) 0.0183(14) Uani d . 1 . . O
O34 0.9790(7) 0.7504(17) 0.2831(15) 0.0183(14) Uani d . 1 . . O
O41 0.4877(7) 0.9731(19) 0.9612(13) 0.0246(15) Uani d . 1 . . O
O42 0.5168(7) 0.0249(18) 0.4616(13) 0.0246(15) Uani d . 1 . . O
O43 -0.0144(7) 0.0177(18) 0.5366(13) 0.0246(15) Uani d . 1 . . O
O44 0.0178(7) 0.9797(18) 0.0375(13) 0.0246(15) Uani d . 1 . . O
H211 0.2290(16) 0.929(3) 0.334(3) 0.042(3) Uiso d . 1 . . H
H212 0.7791(14) 0.063(3) 0.841(3) 0.042(3) Uiso d . 1 . . H
H213 0.2763(15) 0.932(3) 0.828(3) 0.042(3) Uiso d . 1 . . H
H214 0.7268(15) 0.066(3) 0.335(3) 0.042(3) Uiso d . 1 . . H
H221 0.2254(15) 0.882(3) 0.164(3) 0.042(4) Uiso d . 1 . . H
H222 0.7791(15) 0.111(3) 0.671(3) 0.042(4) Uiso d . 1 . . H
H223 0.2804(15) 0.886(3) 0.664(3) 0.042(4) Uiso d . 1 . . H
H224 0.7226(14) 0.109(3) 0.155(3) 0.042(4) Uiso d . 1 . . H
H311 0.5115(14) 0.247(3) 0.134(3) 0.052(5) Uiso d . 1 . . H
H321 0.4707(14) 0.371(4) 0.228(3) 0.040(4) Uiso d . 1 . . H
H312 0.4931(14) 0.750(3) 0.634(3) 0.052(5) Uiso d . 1 . . H
H322 0.5305(14) 0.635(4) 0.725(3) 0.040(4) Uiso d . 1 . . H
H313 -0.0091(15) 0.250(3) 0.866(3) 0.059(5) Uiso d . 1 . . H
H323 0.0318(16) 0.363(4) 0.762(3) 0.042(4) Uiso d . 1 . . H
H314 1.0116(16) 0.748(3) 0.359(3) 0.059(5) Uiso d . 1 . . H
H324 0.9731(16) 0.629(4) 0.259(3) 0.042(4) Uiso d . 1 . . H
H411 0.4419(16) 1.043(3) 0.925(3) 0.066(5) Uiso d . 1 . . H
H421 0.4841(11) 0.872(3) 0.917(3) 0.037(4) Uiso d . 1 . . H
H412 0.5620(16) -0.043(3) 0.429(3) 0.066(5) Uiso d . 1 . . H
H422 0.5209(11) 0.127(3) 0.420(2) 0.037(4) Uiso d . 1 . . H
H413 -0.0557(14) -0.036(3) 0.572(3) 0.053(5) Uiso d . 1 . . H
H423 -0.0171(13) 0.129(3) 0.585(3) 0.050(4) Uiso d . 1 . . H
H414 0.0219(13) 0.873(3) 0.083(3) 0.053(5) Uiso d . 1 . . H
H424 0.0595(14) 1.038(3) 0.074(3) 0.050(4) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 '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'
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_3
_geom_angle
O21 Ba1 O31 . 1_565 125.5(7)
O21 Ba1 O42 . 1_565 137.8(7)
O31 Ba1 O42 1_565 1_565 57.6(5)
O21 Ba1 O41 . 1_554 124.9(7)
O31 Ba1 O41 1_565 1_554 61.6(5)
O42 Ba1 O41 1_565 1_554 94.7(6)
O22 Ba2 O32 . 1_545 129.2(7)
O22 Ba2 O41 . 1_545 140.2(7)
O32 Ba2 O41 1_545 1_545 57.1(4)
O22 Ba2 O42 . . 125.3(6)
O32 Ba2 O42 1_545 . 61.6(5)
O41 Ba2 O42 1_545 . 93.2(6)
O23 Ba3 O33 . 1_565 126.8(7)
O23 Ba3 O43 . 1_565 140.0(7)
O33 Ba3 O43 1_565 1_565 58.1(5)
O23 Ba3 O44 . 1_556 123.8(7)
O33 Ba3 O44 1_565 1_556 61.7(5)
O43 Ba3 O44 1_565 1_556 94.4(6)
O24 Ba4 O34 . 1_545 127.1(7)
O24 Ba4 O44 . 1_645 140.0(7)
O34 Ba4 O44 1_545 1_645 58.1(4)
O24 Ba4 O43 . 1_655 123.9(6)
O34 Ba4 O43 1_545 1_655 61.0(5)
O44 Ba4 O43 1_645 1_655 94.1(6)
N11 Fe1 C21 . . 176.0(7)
N11 Fe1 C61 . . 97.4(6)
C21 Fe1 C61 . . 86.5(6)
N11 Fe1 C31 . . 95.0(6)
C21 Fe1 C31 . . 85.9(6)
C61 Fe1 C31 . . 87.8(6)
N11 Fe1 C51 . . 95.0(6)
C21 Fe1 C51 . . 84.1(6)
C61 Fe1 C51 . . 90.4(6)
C31 Fe1 C51 . . 170.0(8)
N11 Fe1 C41 . . 94.5(6)
C21 Fe1 C41 . . 81.6(6)
C61 Fe1 C41 . . 168.0(7)
C31 Fe1 C41 . . 89.5(6)
C51 Fe1 C41 . . 90.2(6)
N12 Fe2 C52 . . 95.0(6)
N12 Fe2 C42 . . 95.3(6)
C52 Fe2 C42 . . 91.8(6)
N12 Fe2 C32 . . 95.1(6)
C52 Fe2 C32 . . 169.8(8)
C42 Fe2 C32 . . 88.6(6)
N12 Fe2 C62 . . 96.4(6)
C52 Fe2 C62 . . 89.2(6)
C42 Fe2 C62 . . 168.1(8)
C32 Fe2 C62 . . 88.3(6)
N12 Fe2 C22 . . 177.3(7)
C52 Fe2 C22 . . 84.3(6)
C42 Fe2 C22 . . 82.1(6)
C32 Fe2 C22 . . 85.7(6)
C62 Fe2 C22 . . 86.2(6)
N13 Fe3 C43 . . 94.9(6)
N13 Fe3 C33 . . 95.7(6)
C43 Fe3 C33 . . 90.8(6)
N13 Fe3 C23 . . 177.9(8)
C43 Fe3 C23 . . 83.2(6)
C33 Fe3 C23 . . 85.4(6)
N13 Fe3 C53 . . 95.8(7)
C43 Fe3 C53 . . 90.7(7)
C33 Fe3 C53 . . 168.2(7)
C23 Fe3 C53 . . 83.2(6)
N13 Fe3 C63 . . 94.8(6)
C43 Fe3 C63 . . 170.3(8)
C33 Fe3 C63 . . 87.8(6)
C23 Fe3 C63 . . 87.1(6)
C53 Fe3 C63 . . 88.8(6)
N14 Fe4 C44 . . 94.7(7)
N14 Fe4 C34 . . 96.3(6)
C44 Fe4 C34 . . 90.2(6)
N14 Fe4 C64 . . 95.7(6)
C44 Fe4 C64 . . 169.6(8)
C34 Fe4 C64 . . 88.3(6)
N14 Fe4 C24 . . 177.3(8)
C44 Fe4 C24 . . 83.1(6)
C34 Fe4 C24 . . 85.2(6)
C64 Fe4 C24 . . 86.5(6)
N14 Fe4 C54 . . 95.8(6)
C44 Fe4 C54 . . 91.1(7)
C34 Fe4 C54 . . 167.6(8)
C64 Fe4 C54 . . 88.3(6)
C24 Fe4 C54 . . 82.7(6)
O1 N11 Fe1 . . 179.2(12)
O2 N12 Fe2 . . 177.3(13)
O3 N13 Fe3 . . 175.7(13)
O4 N14 Fe4 . . 178.9(13)
N21 C21 Fe1 . . 177.6(10)
N22 C22 Fe2 . . 177.6(11)
N23 C23 Fe3 . . 177.1(11)
N24 C24 Fe4 . . 177.2(11)
N31 C31 Fe1 . . 177.1(10)
N32 C32 Fe2 . . 177.4(10)
N33 C33 Fe3 . . 178.7(11)
N34 C34 Fe4 . . 178.6(11)
N41 C41 Fe1 . . 176.6(10)
N42 C42 Fe2 . . 177.7(11)
N43 C43 Fe3 . . 174.4(12)
N44 C44 Fe4 . . 176.3(11)
N51 C51 Fe1 . . 177.6(12)
N52 C52 Fe2 . . 176.1(11)
N53 C53 Fe3 . . 177.7(12)
N54 C54 Fe4 . . 178.0(11)
N61 C61 Fe1 . . 178.5(11)
N62 C62 Fe2 . . 178.2(11)
N63 C63 Fe3 . . 178.6(11)
N64 C64 Fe4 . . 177.7(11)
Ba1 O21 H211 . . 123(2)
Ba1 O21 H221 . . 122.7(18)
H211 O21 H221 . . 111(3)
Ba2 O22 H212 . . 120.6(17)
Ba2 O22 H222 . . 127(2)
H212 O22 H222 . . 104(3)
Ba3 O23 H213 . . 118.7(19)
Ba3 O23 H223 . . 129(2)
H213 O23 H223 . . 108(3)
Ba4 O24 H214 . . 120.9(19)
Ba4 O24 H224 . . 129.9(17)
H214 O24 H224 . . 102(2)
O42 O31 Ba1 . 1_545 61.8(5)
O42 O31 O41 . 1_544 96.6(6)
Ba1 O31 O41 1_545 1_544 60.6(5)
O42 O31 H311 . . 113.8(18)
Ba1 O31 H311 1_545 . 113.7(18)
O41 O31 H311 1_544 . 54.3(16)
O42 O31 H321 . . 122.1(15)
Ba1 O31 H321 1_545 . 136.4(17)
O41 O31 H321 1_544 . 141.2(15)
H311 O31 H321 . . 104(2)
O41 O32 Ba2 . 1_565 63.3(5)
O41 O32 O42 . 1_565 97.0(6)
Ba2 O32 O42 1_565 1_565 61.7(5)
O41 O32 H312 . . 114.8(16)
Ba2 O32 H312 1_565 . 116.2(17)
O42 O32 H312 1_565 . 55.2(15)
O41 O32 H322 . . 123.7(16)
Ba2 O32 H322 1_565 . 140.2(19)
O42 O32 H322 1_565 . 138.6(16)
H312 O32 H322 . . 97(2)
O41 O32 H421 . . 12.3(7)
Ba2 O32 H421 1_565 . 75.4(8)
O42 O32 H421 1_565 . 106.2(8)
H312 O32 H421 . . 113.0(17)
H322 O32 H421 . . 113.2(16)
O43 O33 Ba3 . 1_545 62.4(5)
O43 O33 O44 . 1_546 96.7(6)
Ba3 O33 O44 1_545 1_546 61.2(5)
O43 O33 H313 . . 114.1(18)
Ba3 O33 H313 1_545 . 115.3(17)
O44 O33 H313 1_546 . 55.0(16)
O43 O33 H323 . . 120.9(18)
Ba3 O33 H323 1_545 . 137(2)
O44 O33 H323 1_546 . 142.4(18)
H313 O33 H323 . . 102(2)
O43 O33 H423 . . 13.2(7)
Ba3 O33 H423 1_545 . 75.3(8)
O44 O33 H423 1_546 . 106.7(9)
H313 O33 H423 . . 112.5(19)
H323 O33 H423 . . 110.0(19)
O44 O34 Ba4 1_655 1_565 62.0(5)
O44 O34 O43 1_655 1_665 96.7(6)
Ba4 O34 O43 1_565 1_665 61.2(5)
O44 O34 H314 1_655 . 112.3(18)
Ba4 O34 H314 1_565 . 116.6(18)
O43 O34 H314 1_665 . 57.0(16)
O44 O34 H324 1_655 . 117.5(17)
Ba4 O34 H324 1_565 . 138(2)
O43 O34 H324 1_665 . 145.5(17)
H314 O34 H324 . . 103(2)
O32 O41 Ba2 . 1_565 59.6(5)
O32 O41 Ba1 . 1_556 133.5(6)
Ba2 O41 Ba1 1_565 1_556 161.4(7)
O32 O41 O31 . 1_566 166.8(6)
Ba2 O41 O31 1_565 1_566 107.7(5)
Ba1 O41 O31 1_556 1_566 57.8(4)
O32 O41 H411 . . 106.4(15)
Ba2 O41 H411 1_565 . 107.7(16)
Ba1 O41 H411 1_556 . 82.6(16)
O31 O41 H411 1_566 . 80.0(15)
O32 O41 H421 . . 31.5(15)
Ba2 O41 H421 1_565 . 90.5(16)
Ba1 O41 H421 1_556 . 102.0(16)
O31 O41 H421 1_566 . 159.0(16)
H411 O41 H421 . . 105(2)
O31 O42 Ba1 . 1_545 60.6(5)
O31 O42 O32 . 1_545 167.9(6)
Ba1 O42 O32 1_545 1_545 107.9(6)
O31 O42 Ba2 . . 133.8(6)
Ba1 O42 Ba2 1_545 . 162.2(6)
O32 O42 Ba2 1_545 . 56.7(5)
O31 O42 H412 . . 107.0(15)
Ba1 O42 H412 1_545 . 107.7(16)
O32 O42 H412 1_545 . 79.2(15)
Ba2 O42 H412 . . 79.8(16)
O31 O42 H422 . . 32.6(15)
Ba1 O42 H422 1_545 . 92.5(17)
O32 O42 H422 1_545 . 157.0(17)
Ba2 O42 H422 . . 101.2(16)
H412 O42 H422 . . 105(2)
O33 O43 Ba3 . 1_545 59.5(5)
O33 O43 O34 . 1_445 167.0(6)
Ba3 O43 O34 1_545 1_445 108.8(5)
O33 O43 Ba4 . 1_455 131.8(6)
Ba3 O43 Ba4 1_545 1_455 161.8(6)
O34 O43 Ba4 1_445 1_455 57.9(5)
O33 O43 H413 . . 104.0(15)
Ba3 O43 H413 1_545 . 108.7(16)
O34 O43 H413 1_445 . 84.7(15)
Ba4 O43 H413 1_455 . 83.6(16)
O33 O43 H423 . . 29.9(15)
Ba3 O43 H423 1_545 . 88.8(17)
O34 O43 H423 1_445 . 158.4(16)
Ba4 O43 H423 1_455 . 101.9(16)
H413 O43 H423 . . 102(2)
O34 O44 Ba4 1_455 1_465 59.9(5)
O34 O44 Ba3 1_455 1_554 132.6(6)
Ba4 O44 Ba3 1_465 1_554 161.4(7)
O34 O44 O33 1_455 1_564 167.1(6)
Ba4 O44 O33 1_465 1_564 108.6(5)
Ba3 O44 O33 1_554 1_564 57.0(4)
O34 O44 H414 1_455 . 31.3(16)
Ba4 O44 H414 1_465 . 90.7(17)
Ba3 O44 H414 1_554 . 101.5(16)
O33 O44 H414 1_564 . 157.5(16)
O34 O44 H424 1_455 . 104.8(14)
Ba4 O44 H424 1_465 . 107.6(15)
Ba3 O44 H424 1_554 . 83.7(15)
O33 O44 H424 1_564 . 83.6(15)
H414 O44 H424 . . 102(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O21 . 2.81(3) ?
Ba1 O31 1_565 2.94(2) ?
Ba1 O42 1_565 2.98(2) ?
Ba1 O41 1_554 3.03(2) ?
Ba2 O22 . 2.73(3) ?
Ba2 O32 1_545 2.91(2) ?
Ba2 O41 1_545 3.01(2) ?
Ba2 O42 . 3.06(2) ?
Ba3 O23 . 2.81(3) ?
Ba3 O33 1_565 2.91(2) ?
Ba3 O43 1_565 2.99(2) ?
Ba3 O44 1_556 3.04(2) ?
Ba4 O24 . 2.73(3) ?
Ba4 O34 1_545 2.93(2) ?
Ba4 O44 1_645 2.99(2) ?
Ba4 O43 1_655 3.03(2) ?
Fe1 N11 . 1.683(17) yes
Fe1 C21 . 1.933(19) yes
Fe1 C61 . 1.937(15) yes
Fe1 C31 . 1.943(15) yes
Fe1 C51 . 1.944(16) yes
Fe1 C41 . 1.965(15) yes
Fe2 N12 . 1.673(17) yes
Fe2 C52 . 1.926(15) yes
Fe2 C42 . 1.937(16) yes
Fe2 C32 . 1.941(16) yes
Fe2 C62 . 1.944(15) yes
Fe2 C22 . 1.963(19) yes
Fe3 N13 . 1.675(16) yes
Fe3 C43 . 1.913(16) yes
Fe3 C33 . 1.946(16) yes
Fe3 C23 . 1.95(2) yes
Fe3 C53 . 1.949(16) yes
Fe3 C63 . 1.953(15) yes
Fe4 N14 . 1.676(16) yes
Fe4 C44 . 1.910(16) yes
Fe4 C34 . 1.931(15) yes
Fe4 C64 . 1.937(16) yes
Fe4 C24 . 1.95(2) yes
Fe4 C54 . 1.963(16) yes
O1 N11 . 1.136(18) yes
O2 N12 . 1.120(18) yes
O3 N13 . 1.149(19) yes
O4 N14 . 1.113(18) yes
N21 C21 . 1.185(15) yes
N22 C22 . 1.172(15) yes
N23 C23 . 1.168(16) yes
N24 C24 . 1.170(16) yes
N31 C31 . 1.179(13) yes
N32 C32 . 1.178(14) yes
N33 C33 . 1.190(14) yes
N34 C34 . 1.185(14) yes
N41 C41 . 1.163(14) yes
N42 C42 . 1.194(14) yes
N43 C43 . 1.200(14) yes
N44 C44 . 1.206(14) yes
N51 C51 . 1.152(14) yes
N52 C52 . 1.182(14) yes
N53 C53 . 1.168(15) yes
N54 C54 . 1.166(15) yes
N61 C61 . 1.175(13) yes
N62 C62 . 1.171(13) yes
N63 C63 . 1.169(13) yes
N64 C64 . 1.171(14) yes
C32 N32 . 1.178(14) yes
C42 N42 . 1.194(14) yes
C43 N43 . 1.200(14) yes
C64 N64 . 1.171(14) yes
O21 H211 . 0.87(4) ?
O21 H221 . 0.98(4) ?
O22 H212 . 1.03(4) ?
O22 H222 . 0.92(4) ?
O23 H213 . 0.92(4) ?
O23 H223 . 0.90(4) ?
O24 H214 . 1.03(4) ?
O24 H224 . 1.03(4) ?
O31 O42 . 2.854(18) ?
O31 Ba1 1_545 2.94(2) ?
O31 O41 1_544 3.058(19) ?
O31 H311 . 0.91(4) ?
O31 H321 . 0.97(4) ?
O32 O41 . 2.828(18) ?
O32 Ba2 1_565 2.91(2) ?
O32 O42 1_565 3.06(2) ?
O32 H312 . 0.94(4) ?
O32 H322 . 0.91(4) ?
O32 H421 . 2.14(3) ?
O33 O43 . 2.864(18) ?
O33 Ba3 1_545 2.91(2) ?
O33 O44 1_546 3.053(19) ?
O33 H313 . 0.98(4) ?
O33 H323 . 0.91(4) ?
O33 H423 . 2.09(3) ?
O34 O44 1_655 2.872(18) ?
O34 Ba4 1_565 2.93(2) ?
O34 O43 1_665 3.022(19) ?
O34 H314 . 0.91(4) ?
O34 H324 . 0.96(4) ?
O41 Ba2 1_565 3.01(2) ?
O41 Ba1 1_556 3.03(2) ?
O41 O31 1_566 3.058(19) ?
O41 H411 . 1.07(4) ?
O41 H421 . 0.87(3) ?
O42 Ba1 1_545 2.98(2) ?
O42 O32 1_545 3.06(2) ?
O42 H412 . 1.05(4) ?
O42 H422 . 0.87(3) ?
O43 Ba3 1_545 2.99(2) ?
O43 O34 1_445 3.022(19) ?
O43 Ba4 1_455 3.03(2) ?
O43 H413 . 0.94(3) ?
O43 H423 . 0.96(3) ?
O44 O34 1_455 2.872(18) ?
O44 Ba4 1_465 2.99(2) ?
O44 Ba3 1_554 3.04(2) ?
O44 O33 1_564 3.053(19) ?
O44 H414 . 0.92(4) ?
O44 H424 . 0.96(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
O21 H211 N44 1_565 0.87(3) 2.63(3) 3.46(2) 160(3) yes
O21 H221 N54 1_565 0.98(3) 2.65(3) 3.37(2) 130(2) yes
O21 H221 N64 1_555 0.98(3) 2.62(3) 3.49(2) 148(2) yes
O22 H212 N43 1_545 1.03(4) 2.53(3) 3.52(2) 163(3) yes
O22 H222 N53 1_545 0.92(4) 2.66(3) 3.39(2) 137(3) yes
O22 H222 N63 1_555 0.92(4) 2.69(3) 3.48(2) 144(3) yes
O23 H213 N42 1_565 0.92(4) 2.45(3) 3.33(2) 161(3) yes
O23 H223 N62 1_555 0.90(4) 2.62(3) 3.42(2) 148(3) yes
O24 H214 N41 1_545 1.03(4) 2.41(3) 3.41(2) 161(3) yes
O24 H224 N61 1_555 1.03(4) 2.57(3) 3.45(2) 143(3) yes
O31 H311 N61 1_555 0.91(4) 2.52(3) 3.37(2) 155(3) yes
O31 H321 N21 1_555 0.97(4) 2.23(3) 3.12(2) 153(3) yes
O31 H321 O4 1_555 0.97(4) 3.12(3) 3.61(2) 113(3) yes
O32 H312 N62 1_555 0.94(4) 2.52(3) 3.40(2) 155(3) yes
O32 H322 N22 1_555 0.91(4) 2.31(3) 3.17(2) 160(3) yes
O32 H322 O3 1_555 0.91(4) 3.14(4) 3.54(3) 110(3) yes
O33 H313 N33 1_455 0.98(4) 2.48(3) 3.40(2) 156(3) yes
O33 H323 N23 1_455 0.91(4) 2.28(3) 3.14(2) 156(3) yes
O33 H323 O2 1_555 0.91(4) 3.14(3) 3.58(2) 112(3) yes
O34 H314 N34 1_655 0.91(3) 2.53(3) 3.39(2) 159(3) yes
O34 H324 N24 1_655 0.96(4) 2.23(3) 3.14(2) 157(3) yes
O34 H324 O1 1_555 0.96(4) 3.14(4) 3.57(3) 109(2) yes
O41 H411 N42 1_565 1.07(4) 2.12(3) 3.05(2) 142(3) yes
O41 H421 O32 1_555 0.87(3) 2.14(3) 2.83(2) 136(3) yes
O42 H412 N41 1_545 1.05(3) 2.12(3) 3.03(2) 145(3) yes
O42 H422 O31 1_555 0.87(3) 2.17(3) 2.85(2) 135(3) yes
O43 H413 N53 1_445 0.94(3) 2.18(3) 2.97(2) 143(3) yes
O43 H423 O33 1_555 0.96(3) 2.09(3) 2.86(2) 137(3) yes
O44 H414 O34 1_455 0.92(3) 2.14(3) 2.87(2) 136(3) yes
O44 H424 N54 1_565 0.96(3) 2.18(3) 3.00(2) 142(3) yes
