#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317835.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_4317835
loop_
_publ_author_name
'Geeta Hundal'
'Maninder Singh Hundal'
'Sangeeta Obrai'
'N. S. Poonia'
'Subodh Kumar'
_publ_section_title
;
 Metal Complexes of Tetrapodal Ligands: Synthesis, Spectroscopic and
 Thermal Studies, and X-ray Crystal Structure Studies of Na(I), Ca(II),
 Sr(II), and Ba(II) Complexes of Tetrapodal Ligands
 N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine and
 N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2077
_journal_page_last               2086
_journal_paper_doi               10.1021/ic0100727
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H36 Ba N4 O14'
_chemical_formula_weight         741.91
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.120(2)
_cell_length_b                   14.253(3)
_cell_length_c                   18.677(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3121.2(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4302
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.343
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             1504
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      2.072
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+3.6557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2265
_refine_ls_wR_factor_obs         0.1059
_reflns_number_observed          3214
_reflns_number_total             4075
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100727_09.cif
_cod_data_source_block           baonbhen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.6557P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.6557P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3121.2(11)
_cod_database_code               4317835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba Ba 0.07335(3) 0.04179(3) 0.91178(2) 0.0399(2) Uani 1 d . .
O1 O 0.1910(6) -0.1144(4) 0.8867(4) 0.079(2) Uani 1 d . .
H10 H 0.2136 -0.1550 0.9209 0.119 Uiso 1 d . .
O2 O 0.2605(6) 0.1448(6) 0.9805(4) 0.102(3) Uani 1 d D .
H20 H 0.2669 0.1584 1.0257 0.153 Uiso 1 d . .
O4 O -0.0855(5) -0.0130(5) 0.7850(3) 0.081(2) Uani 1 d . .
H40 H -0.1466 -0.0261 0.7970 0.121 Uiso 1 d . .
O9 O -0.2253(5) 0.2366(4) 0.9897(3) 0.0633(14) Uani 1 d . .
O10 O -0.0480(5) 0.2902(4) 1.0120(4) 0.070(2) Uani 1 d . .
O11 O -0.4497(6) 0.3449(5) 1.0219(5) 0.097(2) Uani 1 d . .
O12 O -0.2979(7) 0.3245(5) 1.1075(4) 0.089(2) Uani 1 d . .
N1 N 0.2867(6) 0.0583(5) 0.8471(4) 0.060(2) Uani 1 d . .
N2 N 0.0546(6) 0.1434(5) 0.7629(3) 0.066(2) Uani 1 d D .
N4 N -0.3526(6) 0.3598(5) 1.0488(4) 0.060(2) Uani 1 d . .
C1 C 0.2659(12) -0.1143(7) 0.8405(7) 0.103(4) Uani 1 d . .
H1A H 0.2221(12) -0.1131(7) 0.7892(7) 0.124 Uiso 1 calc R .
H1B H 0.3106(12) -0.1715(7) 0.8484(7) 0.124 Uiso 1 calc R .
C2 C 0.3407(9) -0.0354(8) 0.8545(8) 0.101(4) Uani 1 d . .
H2A H 0.3898(9) -0.0385(8) 0.8208(8) 0.121 Uiso 1 calc R .
H2B H 0.3890(9) -0.0411(8) 0.9043(8) 0.121 Uiso 1 calc R .
C3 C 0.3715(7) 0.1299(10) 0.9689(6) 0.100(4) Uani 1 d D .
H3A H 0.4215(7) 0.1807(10) 0.9916(6) 0.120 Uiso 1 calc R .
H3B H 0.4028(7) 0.0719(10) 0.9927(6) 0.120 Uiso 1 calc R .
C4 C 0.3676(9) 0.1253(10) 0.8919(6) 0.103(4) Uani 1 d . .
H4A H 0.4434(9) 0.1097(10) 0.8872(6) 0.124 Uiso 1 calc R .
H4B H 0.3493(9) 0.1873(10) 0.8709(6) 0.124 Uiso 1 calc R .
C5 C 0.2538(10) 0.0854(8) 0.7691(6) 0.088(3) Uani 1 d . .
H5A H 0.2248(10) 0.0303(8) 0.7399(6) 0.106 Uiso 1 calc R .
H5B H 0.3217(10) 0.1057(8) 0.7550(6) 0.106 Uiso 1 calc R .
C6 C 0.1675(10) 0.1603(7) 0.7497(6) 0.087(3) Uani 1 d . .
H6A H 0.1989(10) 0.2162(7) 0.7769(6) 0.104 Uiso 1 calc R .
H6B H 0.1564(10) 0.1743(7) 0.6975(6) 0.104 Uiso 1 calc R .
C7 C 0.0188(11) 0.2801(6) 0.8319(5) 0.097(3) Uani 1 d D .
H7A H 0.0998(11) 0.2929(6) 0.8488(5) 0.116 Uiso 1 calc R 1
H7B H -0.0225(11) 0.3390(6) 0.8272(5) 0.116 Uiso 1 calc R 1
C8 C -0.0068(13) 0.2303(8) 0.7618(7) 0.114(5) Uani 1 d . .
H8A H -0.0880(13) 0.2171(8) 0.7472(7) 0.137 Uiso 1 calc R .
H8B H 0.0105(13) 0.2711(8) 0.7245(7) 0.137 Uiso 1 calc R .
C9 C -0.1112(8) 0.0389(8) 0.7181(5) 0.081(3) Uani 1 d . .
H9A H -0.1647(8) 0.0886(8) 0.7207(5) 0.097 Uiso 1 calc R .
H9B H -0.1465(8) -0.0020(8) 0.6772(5) 0.097 Uiso 1 calc R .
C10 C -0.0067(9) 0.0797(7) 0.7051(4) 0.090(3) Uani 1 d D .
H10A H 0.0442(9) 0.0290(7) 0.7001(4) 0.108 Uiso 1 calc R .
H10B H -0.0265(9) 0.1135(7) 0.6586(4) 0.108 Uiso 1 calc R .
C22 C -0.1530(6) 0.3011(5) 0.9987(4) 0.044(2) Uani 1 d . .
C23 C -0.1960(6) 0.4001(5) 0.9922(4) 0.045(2) Uani 1 d . .
C24 C -0.2932(6) 0.4271(5) 1.0134(4) 0.042(2) Uani 1 d . .
C25 C -0.3344(7) 0.5177(5) 1.0070(5) 0.058(2) Uani 1 d . .
H25A H -0.3997(7) 0.5336(5) 1.0217(5) 0.069 Uiso 1 calc R .
C26 C -0.2748(8) 0.5836(6) 0.9778(5) 0.071(2) Uani 1 d . .
H26A H -0.3002(8) 0.6454(6) 0.9731(5) 0.085 Uiso 1 calc R .
C27 C -0.1796(8) 0.5605(6) 0.9558(5) 0.070(2) Uani 1 d . .
H27A H -0.1407(8) 0.6059(6) 0.9361(5) 0.084 Uiso 1 calc R .
C28 C -0.1414(7) 0.4688(6) 0.9629(5) 0.059(2) Uani 1 d . .
H28A H -0.0767(7) 0.4532(6) 0.9473(5) 0.071 Uiso 1 calc R .
O1W O 0.1623(4) -0.0570(4) 1.0569(3) 0.0625(14) Uani 1 d . .
H11W H 0.2367 -0.0517 1.0848 0.075 Uiso 1 d . .
H12W H 0.2355 -0.0544 1.0343 0.075 Uiso 1 d . .
O2W O -0.0438(4) -0.1181(3) 0.9484(2) 0.0459(11) Uani 1 d . .
H22W H -0.0128 -0.1816 0.9585 0.055 Uiso 1 d . .
H21W H -0.0967 -0.1413 0.9225 0.055 Uiso 1 d . .
O3 O -0.0173(9) 0.2183(6) 0.8823(5) 0.068(3) Uiso 0.64 d PD 1
H30 H -0.0233 0.2502 0.9205 0.102 Uiso 0.64 d P 1
O3' O 0.0374(12) 0.2317(9) 0.9014(5) 0.044(3) Uiso 0.36 d PD 2
H30' H 0.0031 0.2618 0.9297 0.066 Uiso 0.36 d P 2
C15 C -0.3185(8) -0.1369(7) 0.8299(4) 0.066(2) Uani 1 d . .
C16 C -0.4210(6) -0.1834(5) 0.7814(4) 0.047(2) Uani 1 d . .
C17 C -0.4774(7) -0.1527(6) 0.7119(4) 0.059(2) Uani 1 d . .
C18 C -0.5754(9) -0.1925(8) 0.6694(5) 0.088(3) Uani 1 d . .
H18A H -0.6100(9) -0.1684(8) 0.6228(5) 0.106 Uiso 1 calc R .
C19 C -0.6203(8) -0.2661(8) 0.6957(5) 0.082(3) Uani 1 d . .
H19A H -0.6860(8) -0.2939(8) 0.6668(5) 0.098 Uiso 1 calc R .
C20 C -0.5734(8) -0.3004(7) 0.7621(5) 0.076(3) Uani 1 d . .
H20A H -0.6067(8) -0.3512(7) 0.7798(5) 0.092 Uiso 1 calc R .
C21 C -0.4733(8) -0.2601(7) 0.8062(5) 0.067(2) Uani 1 d . .
H21A H -0.4411(8) -0.2850(7) 0.8529(5) 0.080 Uiso 1 calc R .
N3 N -0.4180(9) -0.0800(8) 0.6757(5) 0.113(4) Uani 1 d D .
O5 O -0.2603(6) -0.1883(5) 0.8811(4) 0.085(2) Uani 1 d . .
O6 O -0.3007(7) -0.0532(6) 0.8204(4) 0.099(2) Uani 1 d . .
O8 O -0.3260(9) -0.1003(8) 0.6672(5) 0.140(4) Uani 1 d D .
O7 O -0.4545(16) -0.0092(8) 0.6438(9) 0.044(4) Uiso 0.28 d PD 1
O7' O -0.4881(15) -0.0186(10) 0.6642(11) 0.166(7) Uiso 0.72 d PD 2
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'
Ba Ba -0.3244 2.2819 '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
_geom_angle_publ_flag
O2 Ba O3' 66.5(4) . . ?
O2 Ba O3 81.0(3) . . ?
O2 Ba O1 96.3(2) . . ?
O3' Ba O1 150.3(3) . . ?
O3 Ba O1 155.1(2) . . ?
O2 Ba O4 150.5(2) . . ?
O3' Ba O4 98.9(3) . . ?
O3 Ba O4 86.0(3) . . ?
O1 Ba O4 84.5(2) . . ?
O2 Ba O2W 136.0(2) . . ?
O3' Ba O2W 136.4(3) . . ?
O3 Ba O2W 125.5(2) . . ?
O1 Ba O2W 72.9(2) . . ?
O4 Ba O2W 72.5(2) . . ?
O2 Ba O2W 69.9(2) . 3_557 ?
O3' Ba O2W 69.1(2) . 3_557 ?
O3 Ba O2W 72.9(2) . 3_557 ?
O1 Ba O2W 129.6(2) . 3_557 ?
O4 Ba O2W 130.8(2) . 3_557 ?
O2W Ba O2W 84.43(13) . 3_557 ?
O2 Ba O1W 76.3(2) . . ?
O3' Ba O1W 122.8(2) . . ?
O3 Ba O1W 130.2(2) . . ?
O1 Ba O1W 72.0(2) . . ?
O4 Ba O1W 130.9(2) . . ?
O2W Ba O1W 59.77(14) . . ?
O2W Ba O1W 57.80(13) 3_557 . ?
O2 Ba O1W 125.1(2) . 3_557 ?
O3' Ba O1W 78.7(3) . 3_557 ?
O3 Ba O1W 68.2(2) . 3_557 ?
O1 Ba O1W 129.7(2) . 3_557 ?
O4 Ba O1W 72.7(2) . 3_557 ?
O2W Ba O1W 57.81(14) . 3_557 ?
O2W Ba O1W 58.27(13) 3_557 3_557 ?
O1W Ba O1W 89.98(13) . 3_557 ?
O2 Ba N2 91.9(2) . . ?
O3' Ba N2 60.0(2) . . ?
O3 Ba N2 57.0(2) . . ?
O1 Ba N2 98.6(2) . . ?
O4 Ba N2 59.0(2) . . ?
O2W Ba N2 131.4(2) . . ?
O2W Ba N2 129.0(2) 3_557 . ?
O1W Ba N2 163.6(2) . . ?
O1W Ba N2 106.2(2) 3_557 . ?
O2 Ba N1 58.1(2) . . ?
O3' Ba N1 91.8(3) . . ?
O3 Ba N1 100.5(2) . . ?
O1 Ba N1 58.6(2) . . ?
O4 Ba N1 98.9(2) . . ?
O2W Ba N1 131.43(15) . . ?
O2W Ba N1 128.0(2) 3_557 . ?
O1W Ba N1 103.9(2) . . ?
O1W Ba N1 165.9(2) 3_557 . ?
N2 Ba N1 59.8(2) . . ?
O2 Ba Ba 104.16(14) . 3_557 ?
O3' Ba Ba 103.8(2) . 3_557 ?
O3 Ba Ba 100.7(2) . 3_557 ?
O1 Ba Ba 103.89(12) . 3_557 ?
O4 Ba Ba 104.24(13) . 3_557 ?
O2W Ba Ba 42.88(9) . 3_557 ?
O2W Ba Ba 41.54(9) 3_557 3_557 ?
O1W Ba Ba 45.59(11) . 3_557 ?
O1W Ba Ba 44.39(10) 3_557 3_557 ?
N2 Ba Ba 150.50(14) . 3_557 ?
N1 Ba Ba 149.48(13) . 3_557 ?
C1 O1 Ba 123.3(5) . . ?
C3 O2 Ba 123.3(6) . . ?
C9 O4 Ba 124.0(5) . . ?
C5 N1 C4 111.7(8) . . ?
C5 N1 C2 109.5(8) . . ?
C4 N1 C2 108.6(9) . . ?
C5 N1 Ba 111.2(5) . . ?
C4 N1 Ba 109.1(5) . . ?
C2 N1 Ba 106.6(5) . . ?
C8 N2 C10 111.0(9) . . ?
C8 N2 C6 110.8(9) . . ?
C10 N2 C6 107.3(8) . . ?
C8 N2 Ba 109.6(6) . . ?
C10 N2 Ba 106.3(5) . . ?
C6 N2 Ba 111.6(5) . . ?
O11 N4 O12 124.1(8) . . ?
O11 N4 C24 118.8(8) . . ?
O12 N4 C24 117.1(7) . . ?
O1 C1 C2 111.7(9) . . ?
C1 C2 N1 116.7(9) . . ?
C4 C3 O2 111.5(9) . . ?
C3 C4 N1 116.8(9) . . ?
N1 C5 C6 115.8(8) . . ?
N2 C6 C5 118.1(8) . . ?
O3 C7 C8 105.1(9) . . ?
O3' C7 C8 121.9(9) . . ?
N2 C8 C7 114.5(10) . . ?
O4 C9 C10 110.2(7) . . ?
N2 C10 C9 115.0(8) . . ?
O10 C22 O9 125.6(7) . . ?
O10 C22 C23 116.8(7) . . ?
O9 C22 C23 117.6(6) . . ?
C28 C23 C24 116.5(6) . . ?
C28 C23 C22 120.8(7) . . ?
C24 C23 C22 122.7(6) . . ?
C25 C24 C23 123.3(7) . . ?
C25 C24 N4 116.5(6) . . ?
C23 C24 N4 120.0(6) . . ?
C24 C25 C26 117.3(7) . . ?
C27 C26 C25 121.6(8) . . ?
C26 C27 C28 119.4(8) . . ?
C23 C28 C27 122.0(8) . . ?
Ba O1W Ba 90.02(13) . 3_557 ?
Ba O2W Ba 95.57(13) . 3_557 ?
C7 O3 Ba 121.4(7) . . ?
C7 O3' Ba 121.6(8) . . ?
O6 C15 O5 125.7(9) . . ?
O6 C15 C16 119.3(8) . . ?
O5 C15 C16 114.8(9) . . ?
C17 C16 C21 113.7(7) . . ?
C17 C16 C15 124.7(8) . . ?
C21 C16 C15 121.5(7) . . ?
C18 C17 C16 124.4(8) . . ?
C18 C17 N3 117.6(8) . . ?
C16 C17 N3 117.3(7) . . ?
C19 C18 C17 119.1(9) . . ?
C20 C19 C18 121.3(9) . . ?
C19 C20 C21 120.1(9) . . ?
C16 C21 C20 121.4(8) . . ?
O7 N3 O8 112.0(15) . . ?
O8 N3 O7' 142.2(17) . . ?
O7 N3 C17 129.8(13) . . ?
O8 N3 C17 117.2(9) . . ?
O7' N3 C17 100.6(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba O2 2.733(7) . ?
Ba O3' 2.740(12) . ?
Ba O3 2.744(9) . ?
Ba O1 2.746(6) . ?
Ba O4 2.759(6) . ?
Ba O2W 2.859(5) . ?
Ba O2W 2.934(5) 3_557 ?
Ba O1W 3.001(5) . ?
Ba O1W 3.065(6) 3_557 ?
Ba N2 3.091(6) . ?
Ba N1 3.128(6) . ?
Ba Ba 4.2905(12) 3_557 ?
O1 C1 1.402(12) . ?
O2 C3 1.431(5) . ?
O4 C9 1.417(11) . ?
O9 C22 1.252(9) . ?
O10 C22 1.243(9) . ?
O11 N4 1.176(9) . ?
O12 N4 1.235(9) . ?
N1 C5 1.461(12) . ?
N1 C4 1.469(13) . ?
N1 C2 1.478(13) . ?
N2 C8 1.443(13) . ?
N2 C10 1.462(2) . ?
N2 C6 1.471(12) . ?
N4 C24 1.455(10) . ?
C1 C2 1.43(2) . ?
C3 C4 1.43(2) . ?
C5 C6 1.475(14) . ?
C7 O3 1.436(5) . ?
C7 O3' 1.437(5) . ?
C7 C8 1.45(2) . ?
C9 C10 1.468(14) . ?
C22 C23 1.498(10) . ?
C23 C28 1.371(11) . ?
C23 C24 1.389(10) . ?
C24 C25 1.379(10) . ?
C25 C26 1.380(13) . ?
C26 C27 1.359(13) . ?
C27 C28 1.381(12) . ?
O1W Ba 3.065(6) 3_557 ?
O2W Ba 2.934(5) 3_557 ?
C15 O6 1.233(12) . ?
C15 O5 1.268(11) . ?
C15 C16 1.495(11) . ?
C16 C17 1.376(10) . ?
C16 C21 1.401(12) . ?
C17 C18 1.373(13) . ?
C17 N3 1.515(14) . ?
C18 C19 1.332(15) . ?
C19 C20 1.320(14) . ?
C20 C21 1.404(13) . ?
N3 O7 1.199(2) . ?
N3 O8 1.201(2) . ?
N3 O7' 1.201(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ba O1 C1 -64.1(9) . . . . ?
O3' Ba O1 C1 -12.1(12) . . . . ?
O3 Ba O1 C1 18.2(12) . . . . ?
O4 Ba O1 C1 86.2(9) . . . . ?
O2W Ba O1 C1 159.5(9) . . . . ?
O2W Ba O1 C1 -133.3(9) 3_557 . . . ?
O1W Ba O1 C1 -137.4(9) . . . . ?
O1W Ba O1 C1 148.3(9) 3_557 . . . ?
N2 Ba O1 C1 28.8(9) . . . . ?
N1 Ba O1 C1 -17.8(9) . . . . ?
Ba Ba O1 C1 -170.5(9) 3_557 . . . ?
O3' Ba O2 C3 -130.2(9) . . . . ?
O3 Ba O2 C3 -130.4(9) . . . . ?
O1 Ba O2 C3 24.6(9) . . . . ?
O4 Ba O2 C3 -65.4(11) . . . . ?
O2W Ba O2 C3 96.5(8) . . . . ?
O2W Ba O2 C3 154.6(9) 3_557 . . . ?
O1W Ba O2 C3 94.3(9) . . . . ?
O1W Ba O2 C3 174.4(8) 3_557 . . . ?
N2 Ba O2 C3 -74.3(9) . . . . ?
N1 Ba O2 C3 -22.1(8) . . . . ?
Ba Ba O2 C3 130.7(8) 3_557 . . . ?
O2 Ba O4 C9 -20.7(10) . . . . ?
O3' Ba O4 C9 36.4(8) . . . . ?
O3 Ba O4 C9 43.1(7) . . . . ?
O1 Ba O4 C9 -113.9(7) . . . . ?
O2W Ba O4 C9 172.4(8) . . . . ?
O2W Ba O4 C9 106.4(7) 3_557 . . . ?
O1W Ba O4 C9 -174.2(7) . . . . ?
O1W Ba O4 C9 111.5(7) 3_557 . . . ?
N2 Ba O4 C9 -10.4(7) . . . . ?
N1 Ba O4 C9 -56.9(7) . . . . ?
Ba Ba O4 C9 143.2(7) 3_557 . . . ?
O2 Ba N1 C5 -129.2(7) . . . . ?
O3' Ba N1 C5 -68.5(7) . . . . ?
O3 Ba N1 C5 -56.8(7) . . . . ?
O1 Ba N1 C5 108.7(6) . . . . ?
O4 Ba N1 C5 30.8(6) . . . . ?
O2W Ba N1 C5 105.2(6) . . . . ?
O2W Ba N1 C5 -133.2(6) 3_557 . . . ?
O1W Ba N1 C5 167.0(6) . . . . ?
O1W Ba N1 C5 -21.5(10) 3_557 . . . ?
N2 Ba N1 C5 -15.2(6) . . . . ?
Ba Ba N1 C5 169.9(5) 3_557 . . . ?
O2 Ba N1 C4 -5.6(7) . . . . ?
O3' Ba N1 C4 55.1(7) . . . . ?
O3 Ba N1 C4 66.9(7) . . . . ?
O1 Ba N1 C4 -127.7(7) . . . . ?
O4 Ba N1 C4 154.4(7) . . . . ?
O2W Ba N1 C4 -131.1(7) . . . . ?
O2W Ba N1 C4 -9.5(7) 3_557 . . . ?
O1W Ba N1 C4 -69.3(7) . . . . ?
O1W Ba N1 C4 102.1(9) 3_557 . . . ?
N2 Ba N1 C4 108.5(7) . . . . ?
Ba Ba N1 C4 -66.4(7) 3_557 . . . ?
O2 Ba N1 C2 111.4(7) . . . . ?
O3' Ba N1 C2 172.1(7) . . . . ?
O3 Ba N1 C2 -176.1(7) . . . . ?
O1 Ba N1 C2 -10.7(7) . . . . ?
O4 Ba N1 C2 -88.6(7) . . . . ?
O2W Ba N1 C2 -14.1(7) . . . . ?
O2W Ba N1 C2 107.5(7) 3_557 . . . ?
O1W Ba N1 C2 47.7(7) . . . . ?
O1W Ba N1 C2 -140.9(8) 3_557 . . . ?
N2 Ba N1 C2 -134.5(7) . . . . ?
Ba Ba N1 C2 50.6(8) 3_557 . . . ?
O2 Ba N2 C8 -83.8(8) . . . . ?
O3' Ba N2 C8 -22.5(9) . . . . ?
O3 Ba N2 C8 -5.8(8) . . . . ?
O1 Ba N2 C8 179.5(8) . . . . ?
O4 Ba N2 C8 101.3(8) . . . . ?
O2W Ba N2 C8 104.8(8) . . . . ?
O2W Ba N2 C8 -18.3(9) 3_557 . . . ?
O1W Ba N2 C8 -127.1(9) . . . . ?
O1W Ba N2 C8 43.7(8) 3_557 . . . ?
N1 Ba N2 C8 -134.7(8) . . . . ?
Ba Ba N2 C8 40.1(9) 3_557 . . . ?
O2 Ba N2 C10 156.1(6) . . . . ?
O3' Ba N2 C10 -142.6(8) . . . . ?
O3 Ba N2 C10 -125.8(7) . . . . ?
O1 Ba N2 C10 59.4(7) . . . . ?
O4 Ba N2 C10 -18.8(6) . . . . ?
O2W Ba N2 C10 -15.3(7) . . . . ?
O2W Ba N2 C10 -138.3(6) 3_557 . . . ?
O1W Ba N2 C10 112.9(8) . . . . ?
O1W Ba N2 C10 -76.3(6) 3_557 . . . ?
N1 Ba N2 C10 105.3(7) . . . . ?
Ba Ba N2 C10 -80.0(7) 3_557 . . . ?
O2 Ba N2 C6 39.4(6) . . . . ?
O3' Ba N2 C6 100.6(7) . . . . ?
O3 Ba N2 C6 117.4(7) . . . . ?
O1 Ba N2 C6 -57.3(6) . . . . ?
O4 Ba N2 C6 -135.5(6) . . . . ?
O2W Ba N2 C6 -132.0(6) . . . . ?
O2W Ba N2 C6 104.9(6) 3_557 . . . ?
O1W Ba N2 C6 -3.9(9) . . . . ?
O1W Ba N2 C6 166.9(6) 3_557 . . . ?
N1 Ba N2 C6 -11.5(6) . . . . ?
Ba Ba N2 C6 163.2(5) 3_557 . . . ?
Ba O1 C1 C2 46.0(14) . . . . ?
O1 C1 C2 N1 -57.3(15) . . . . ?
C5 N1 C2 C1 -81.5(12) . . . . ?
C4 N1 C2 C1 156.2(11) . . . . ?
Ba N1 C2 C1 38.9(12) . . . . ?
Ba O2 C3 C4 49.0(14) . . . . ?
O2 C3 C4 N1 -53.0(16) . . . . ?
C5 N1 C4 C3 155.6(11) . . . . ?
C2 N1 C4 C3 -83.5(13) . . . . ?
Ba N1 C4 C3 32.3(13) . . . . ?
C4 N1 C5 C6 -78.9(11) . . . . ?
C2 N1 C5 C6 160.8(9) . . . . ?
Ba N1 C5 C6 43.3(11) . . . . ?
C8 N2 C6 C5 163.2(10) . . . . ?
C10 N2 C6 C5 -75.4(11) . . . . ?
Ba N2 C6 C5 40.7(11) . . . . ?
N1 C5 C6 N2 -60.9(13) . . . . ?
C10 N2 C8 C7 155.6(10) . . . . ?
C6 N2 C8 C7 -85.2(12) . . . . ?
Ba N2 C8 C7 38.5(13) . . . . ?
O3 C7 C8 N2 -62.7(14) . . . . ?
O3' C7 C8 N2 -38.2(19) . . . . ?
Ba O4 C9 C10 38.7(11) . . . . ?
C8 N2 C10 C9 -71.2(11) . . . . ?
C6 N2 C10 C9 167.6(9) . . . . ?
Ba N2 C10 C9 48.0(10) . . . . ?
O4 C9 C10 N2 -59.6(12) . . . . ?
O10 C22 C23 C28 34.0(10) . . . . ?
O9 C22 C23 C28 -145.3(7) . . . . ?
O10 C22 C23 C24 -147.5(7) . . . . ?
O9 C22 C23 C24 33.3(10) . . . . ?
C28 C23 C24 C25 -0.7(10) . . . . ?
C22 C23 C24 C25 -179.3(7) . . . . ?
C28 C23 C24 N4 -176.5(7) . . . . ?
C22 C23 C24 N4 4.9(10) . . . . ?
O11 N4 C24 C25 60.7(10) . . . . ?
O12 N4 C24 C25 -116.6(8) . . . . ?
O11 N4 C24 C23 -123.3(8) . . . . ?
O12 N4 C24 C23 59.5(9) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
N4 C24 C25 C26 176.0(7) . . . . ?
C24 C25 C26 C27 0.4(13) . . . . ?
C25 C26 C27 C28 -0.2(14) . . . . ?
C24 C23 C28 C27 1.0(11) . . . . ?
C22 C23 C28 C27 179.6(8) . . . . ?
C26 C27 C28 C23 -0.5(14) . . . . ?
O2 Ba O1W Ba 126.3(2) . . . 3_557 ?
O3' Ba O1W Ba 76.5(4) . . . 3_557 ?
O3 Ba O1W Ba 60.9(3) . . . 3_557 ?
O1 Ba O1W Ba -132.2(2) . . . 3_557 ?
O4 Ba O1W Ba -66.8(3) . . . 3_557 ?
O2W Ba O1W Ba -51.95(13) . . . 3_557 ?
O2W Ba O1W Ba 51.59(13) 3_557 . . 3_557 ?
O1W Ba O1W Ba 0.0 3_557 . . 3_557 ?
N2 Ba O1W Ba 171.2(5) . . . 3_557 ?
N1 Ba O1W Ba 177.93(15) . . . 3_557 ?
Ba Ba O1W Ba 0.000(1) 3_557 . . 3_557 ?
O2 Ba O2W Ba 53.3(3) . . . 3_557 ?
O3' Ba O2W Ba -51.5(4) . . . 3_557 ?
O3 Ba O2W Ba -64.4(3) . . . 3_557 ?
O1 Ba O2W Ba 134.5(2) . . . 3_557 ?
O4 Ba O2W Ba -136.0(2) . . . 3_557 ?
O2W Ba O2W Ba 0.0 3_557 . . 3_557 ?
O1W Ba O2W Ba 55.75(14) . . . 3_557 ?
O1W Ba O2W Ba -55.74(14) 3_557 . . 3_557 ?
N2 Ba O2W Ba -139.1(2) . . . 3_557 ?
N1 Ba O2W Ba 137.6(2) . . . 3_557 ?
Ba Ba O2W Ba 0.0 3_557 . . 3_557 ?
O3' C7 O3 Ba -71.9(15) . . . . ?
C8 C7 O3 Ba 59.4(12) . . . . ?
O2 Ba O3 C7 69.5(9) . . . . ?
O3' Ba O3 C7 68.6(10) . . . . ?
O1 Ba O3 C7 -16.2(14) . . . . ?
O4 Ba O3 C7 -83.9(9) . . . . ?
O2W Ba O3 C7 -149.0(8) . . . . ?
O2W Ba O3 C7 141.2(9) 3_557 . . . ?
O1W Ba O3 C7 133.0(8) . . . . ?
O1W Ba O3 C7 -156.8(10) 3_557 . . . ?
N2 Ba O3 C7 -28.7(8) . . . . ?
N1 Ba O3 C7 14.5(9) . . . . ?
Ba Ba O3 C7 172.4(9) 3_557 . . . ?
O3 C7 O3' Ba 72.5(16) . . . . ?
C8 C7 O3' Ba 13.8(18) . . . . ?
O2 Ba O3' C7 112.3(11) . . . . ?
O3 Ba O3' C7 -68.7(10) . . . . ?
O1 Ba O3' C7 53.6(14) . . . . ?
O4 Ba O3' C7 -40.8(11) . . . . ?
O2W Ba O3' C7 -114.7(10) . . . . ?
O2W Ba O3' C7 -171.2(12) 3_557 . . . ?
O1W Ba O3' C7 166.3(9) . . . . ?
O1W Ba O3' C7 -111.1(11) 3_557 . . . ?
N2 Ba O3' C7 5.2(9) . . . . ?
N1 Ba O3' C7 58.5(11) . . . . ?
Ba Ba O3' C7 -148.0(10) 3_557 . . . ?
O6 C15 C16 C17 23.0(13) . . . . ?
O5 C15 C16 C17 -160.8(8) . . . . ?
O6 C15 C16 C21 -152.2(9) . . . . ?
O5 C15 C16 C21 23.9(11) . . . . ?
C21 C16 C17 C18 -0.4(13) . . . . ?
C15 C16 C17 C18 -176.0(9) . . . . ?
C21 C16 C17 N3 -170.9(8) . . . . ?
C15 C16 C17 N3 13.5(12) . . . . ?
C16 C17 C18 C19 -0.4(16) . . . . ?
N3 C17 C18 C19 170.1(10) . . . . ?
C17 C18 C19 C20 1.1(17) . . . . ?
C18 C19 C20 C21 -0.9(17) . . . . ?
C17 C16 C21 C20 0.6(12) . . . . ?
C15 C16 C21 C20 176.3(8) . . . . ?
C19 C20 C21 C16 0.0(15) . . . . ?
C18 C17 N3 O7 54.6(18) . . . . ?
C16 C17 N3 O7 -134.2(14) . . . . ?
C18 C17 N3 O8 -113.0(12) . . . . ?
C16 C17 N3 O8 58.1(13) . . . . ?
C18 C17 N3 O7' 65.8(15) . . . . ?
C16 C17 N3 O7' -123.0(13) . . . . ?
