#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317834.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_4317834
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            'C28 H44 Ba N6 O19'
_chemical_formula_weight         906.03
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.376(2)
_cell_length_b                   18.371(4)
_cell_length_c                   22.549(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3819.6(15)
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5120
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.265
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1848
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_obs   1.016
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         5.126
_refine_ls_shift/esd_mean        0.473
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+7.1176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1395
_refine_ls_wR_factor_obs         0.1018
_reflns_number_observed          3881
_reflns_number_total             4621
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100727_08.cif
_cod_data_source_block           badnbhpe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (36 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+7.1176P] 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^)+(0.0658P)^2^+7.1176P] 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        3819.6(13)
_cod_database_code               4317834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.46143(4) 0.54809(2) 0.09556(2) 0.0318(2) Uani 1 d . .
O1 O 0.6523(5) 0.4304(3) 0.1145(2) 0.0489(13) Uani 1 d . .
H10 H 0.7334 0.4200 0.1039 0.050 Uiso 1 d . .
O2 O 0.1980(6) 0.4896(3) 0.1071(3) 0.0607(15) Uani 1 d . .
H20 H 0.1259 0.5200 0.1082 0.050 Uiso 1 d . .
O3 O 0.7441(5) 0.6078(3) 0.1306(2) 0.0473(12) Uani 1 d . .
H30 H 0.7187 0.6600 0.1137 0.050 Uiso 1 d . .
O4 O 0.3219(6) 0.6609(3) 0.1415(2) 0.062(2) Uani 1 d . .
H40 H 0.2596 0.7000 0.1220 0.050 Uiso 1 d . .
O5 O 1.0188(7) 0.6761(3) -0.0003(3) 0.073(2) Uani 1 d . .
O6 O 1.0991(7) 0.7403(4) 0.0823(3) 0.082(2) Uani 1 d . .
O7 O 0.4985(8) 0.8629(4) -0.1265(3) 0.091(2) Uani 1 d . .
O8 O 0.6412(9) 0.7838(4) -0.1536(3) 0.098(2) Uani 1 d . .
O9 O 0.6392(7) 0.9891(3) 0.0617(3) 0.075(2) Uani 1 d . .
O10 O 0.7872(10) 0.9346(4) 0.1319(3) 0.112(3) Uani 1 d . .
O11 O 0.4988(8) 0.6941(4) 0.0170(4) 0.095(2) Uani 1 d . .
O12 O 0.6396(8) 0.7392(4) 0.0988(3) 0.080(2) Uani 1 d . .
O13 O 0.0462(9) 0.9446(4) -0.0497(4) 0.110(3) Uani 1 d . .
O14 O 0.1100(10) 0.8477(5) -0.0911(4) 0.110(2) Uani 1 d . .
O15 O 0.4598(15) 0.9457(5) 0.1964(4) 0.142(4) Uani 1 d . .
O16 O 0.2869(11) 1.0128(5) 0.1504(4) 0.121(3) Uani 1 d . .
O1W O 0.2456(8) 0.5899(5) -0.0058(3) 0.103(3) Uani 1 d . .
H11W H 0.1621 0.6200 -0.0046 0.124 Uiso 1 d . .
H12W H 0.3015 0.6250 -0.0032 0.124 Uiso 1 d . .
O2W O 0.3825(5) 0.4337(3) 0.0075(2) 0.0493(13) Uani 1 d . .
H21W H 0.2931 0.4400 -0.0027 0.059 Uiso 1 d . .
H22W H 0.4177 0.3800 0.0127 0.059 Uiso 1 d . .
O3W O 0.9247(6) 0.5536(3) 0.0520(3) 0.0604(15) Uani 1 d . .
H31W H 0.8448 0.5800 0.0732 0.072 Uiso 1 d . .
H32W H 0.9875 0.6000 0.0675 0.072 Uiso 1 d . .
N1 N 0.4474(7) 0.4424(3) 0.1946(2) 0.0422(15) Uani 1 d . .
N2 N 0.5616(7) 0.5987(3) 0.2237(2) 0.0444(15) Uani 1 d . .
N3 N 0.6066(7) 0.8256(3) -0.1176(2) 0.0604(15) Uani 1 d . .
N4 N 0.7273(8) 0.9421(4) 0.0794(4) 0.065(2) Uani 1 d . .
N5 N 0.1213(8) 0.8904(4) -0.0506(3) 0.073(2) Uani 1 d . .
N6 N 0.3679(14) 0.9606(5) 0.1531(5) 0.097(3) Uani 1 d . .
C1 C 0.6126(11) 0.3676(4) 0.1447(4) 0.065(2) Uani 1 d . .
H2A H 0.5266(11) 0.3487(4) 0.1179(4) 0.078 Uiso 1 calc R .
C2 C 0.5615(11) 0.3871(5) 0.1984(4) 0.073(3) Uani 1 d . .
H2B H 0.6441(11) 0.4040(5) 0.2275(4) 0.088 Uiso 1 calc R .
H2C H 0.5263(11) 0.3432(5) 0.2148(4) 0.088 Uiso 1 calc R .
C3 C 0.1795(10) 0.4496(5) 0.1579(5) 0.077(3) Uani 1 d . .
H3A H 0.1697(10) 0.4859(5) 0.1888(5) 0.093 Uiso 1 calc R .
C4 C 0.3068(9) 0.4074(5) 0.1830(4) 0.062(2) Uani 1 d . .
H4A H 0.2902(9) 0.3868(5) 0.2208(4) 0.075 Uiso 1 calc R .
H4B H 0.3126(9) 0.3670(5) 0.1558(4) 0.075 Uiso 1 calc R .
C5 C 0.4631(12) 0.4807(5) 0.2530(3) 0.073(3) Uani 1 d . .
H5A H 0.3699(12) 0.5019(5) 0.2559(3) 0.088 Uiso 1 calc R .
H5B H 0.4845(12) 0.4445(5) 0.2848(3) 0.088 Uiso 1 calc R .
C6 C 0.5718(13) 0.5377(4) 0.2656(3) 0.078(3) Uani 1 d . .
H6A H 0.6663(13) 0.5154(4) 0.2676(3) 0.094 Uiso 1 calc R .
H6B H 0.5684(13) 0.5572(4) 0.3053(3) 0.094 Uiso 1 calc R .
C7 C 0.8062(9) 0.6061(6) 0.1935(4) 0.067(2) Uani 1 d . .
H7A H 0.8169(9) 0.5543(6) 0.2040(4) 0.080 Uiso 1 calc R .
C8 C 0.7046(10) 0.6351(6) 0.2296(4) 0.073(3) Uani 1 d . .
H8A H 0.6879(10) 0.6860(6) 0.2192(4) 0.088 Uiso 1 calc R .
H8B H 0.7510(10) 0.6331(6) 0.2717(4) 0.088 Uiso 1 calc R .
C9 C 0.3796(12) 0.6967(5) 0.1943(4) 0.082(3) Uani 1 d . .
H9A H 0.4557(12) 0.7260(5) 0.1814(4) 0.098 Uiso 1 calc R .
C10 C 0.4611(12) 0.6527(5) 0.2393(4) 0.079(3) Uani 1 d . .
H10A H 0.3929(12) 0.6273(5) 0.2595(4) 0.095 Uiso 1 calc R .
H10B H 0.5164(12) 0.6851(5) 0.2688(4) 0.095 Uiso 1 calc R .
C11 C 0.7192(10) 0.3066(4) 0.1499(5) 0.073(3) Uani 1 d . .
H11A H 0.7459(10) 0.2981(4) 0.1113(5) 0.110 Uiso 1 calc R .
H11B H 0.6762(10) 0.2634(4) 0.1628(5) 0.110 Uiso 1 calc R .
H11C H 0.8039(10) 0.3192(4) 0.1788(5) 0.110 Uiso 1 calc R .
C12 C 0.0411(9) 0.4068(6) 0.1488(4) 0.078(3) Uani 1 d . .
H12A H -0.0384(9) 0.4380(6) 0.1323(4) 0.117 Uiso 1 calc R .
H12B H 0.0259(9) 0.3877(6) 0.1868(4) 0.117 Uiso 1 calc R .
H12C H 0.0472(9) 0.3674(6) 0.1214(4) 0.117 Uiso 1 calc R .
C13 C 0.9562(10) 0.6365(7) 0.2055(5) 0.095(4) Uani 1 d . .
H13A H 1.0130(10) 0.6135(7) 0.1794(5) 0.142 Uiso 1 calc R .
H13B H 0.9997(10) 0.6277(7) 0.2468(5) 0.142 Uiso 1 calc R .
H13C H 0.9523(10) 0.6880(7) 0.1979(5) 0.142 Uiso 1 calc R .
C14 C 0.2883(10) 0.7538(5) 0.2154(4) 0.069(3) Uani 1 d . .
H14A H 0.2376(10) 0.7804(5) 0.1814(4) 0.104 Uiso 1 calc R .
H14B H 0.3488(10) 0.7865(5) 0.2421(4) 0.104 Uiso 1 calc R .
H14C H 0.2195(10) 0.7314(5) 0.2364(4) 0.104 Uiso 1 calc R .
C15 C 1.0169(12) 0.7289(6) 0.0345(6) 0.055(3) Uani 1 d . .
C16 C 0.8976(8) 0.7843(4) 0.0141(3) 0.046(2) Uani 1 d . .
C17 C 0.8109(8) 0.7812(4) -0.0422(3) 0.048(2) Uani 1 d . .
H17A H 0.8259(8) 0.7452(4) -0.0694(3) 0.057 Uiso 1 calc R .
C18 C 0.7025(8) 0.8316(4) -0.0581(3) 0.047(2) Uani 1 d . .
C19 C 0.6745(8) 0.8855(4) -0.0201(3) 0.048(2) Uani 1 d . .
H19A H 0.6006(8) 0.9191(4) -0.0317(3) 0.058 Uiso 1 calc R .
C20 C 0.7609(8) 0.8878(4) 0.0362(3) 0.047(2) Uani 1 d . .
C21 C 0.8724(8) 0.8385(4) 0.0545(3) 0.048(2) Uani 1 d . .
H21A H 0.9292(8) 0.8415(4) 0.0927(3) 0.057 Uiso 1 calc R .
C22 C 0.5319(14) 0.7402(6) 0.0563(6) 0.060(4) Uani 1 d . .
C23 C 0.4316(10) 0.8057(4) 0.0539(4) 0.059(2) Uani 1 d . .
C24 C 0.3245(10) 0.8186(4) 0.0038(4) 0.060(2) Uani 1 d . .
H24A H 0.3141(10) 0.7875(4) -0.0292(4) 0.072 Uiso 1 calc R .
C25 C 0.2334(11) 0.8780(4) 0.0032(4) 0.064(3) Uani 1 d . .
C26 C 0.2447(11) 0.9244(4) 0.0516(4) 0.065(3) Uani 1 d . .
H26A H 0.1817(11) 0.9636(4) 0.0512(4) 0.078 Uiso 1 calc R .
C27 C 0.3507(12) 0.9112(4) 0.1004(4) 0.066(3) Uani 1 d . .
C28 C 0.4467(10) 0.8533(4) 0.1024(4) 0.065(2) Uani 1 d . .
H28A H 0.5199(10) 0.8465(4) 0.1358(4) 0.077 Uiso 1 calc R .
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
O4 Ba O2 76.2(2) . . y
O4 Ba O1 149.54(15) . . y
O2 Ba O1 104.2(2) . . y
O4 Ba O3 95.0(2) . . y
O2 Ba O3 158.80(15) . . y
O1 Ba O3 73.56(14) . . y
O4 Ba O1W 77.5(2) . . y
O2 Ba O1W 70.4(2) . . y
O1 Ba O1W 132.0(2) . . y
O3 Ba O1W 127.2(2) . . y
O4 Ba O2W 136.5(2) . . y
O2 Ba O2W 70.0(2) . . y
O1 Ba O2W 67.62(15) . . y
O3 Ba O2W 125.45(14) . . y
O1W Ba O2W 65.9(2) . . y
O4 Ba O2W 122.9(2) . 3_665 ?
O2 Ba O2W 134.0(2) . 3_665 ?
O1 Ba O2W 79.27(14) . 3_665 ?
O3 Ba O2W 66.96(13) . 3_665 ?
O1W Ba O2W 74.0(2) . 3_665 ?
O2W Ba O2W 69.3(2) . 3_665 ?
O4 Ba N1 96.9(2) . . y
O2 Ba N1 60.8(2) . . y
O1 Ba N1 59.66(15) . . y
O3 Ba N1 102.06(15) . . y
O1W Ba N1 130.6(2) . . y
O2W Ba N1 90.0(2) . . y
O2W Ba N1 138.74(15) 3_665 . ?
O4 Ba N2 59.6(2) . . y
O2 Ba N2 99.1(2) . . y
O1 Ba N2 90.7(2) . . y
O3 Ba N2 60.20(15) . . y
O1W Ba N2 137.1(2) . . y
O2W Ba N2 151.3(2) . . y
O2W Ba N2 126.88(15) 3_665 . ?
N1 Ba N2 62.1(2) . . y
O4 Ba O11 72.0(2) . . y
O2 Ba O11 124.0(2) . . y
O1 Ba O11 126.1(2) . . y
O3 Ba O11 69.4(2) . . y
O1W Ba O11 58.5(2) . . y
O2W Ba O11 105.3(2) . . y
O2W Ba O11 50.9(2) 3_665 . ?
N1 Ba O11 164.7(2) . . y
N2 Ba O11 102.8(2) . . y
O4 Ba Ba 140.30(11) . 3_665 ?
O2 Ba Ba 102.95(13) . 3_665 ?
O1 Ba Ba 69.95(11) . 3_665 ?
O3 Ba Ba 96.08(10) . 3_665 ?
O1W Ba Ba 65.51(12) . 3_665 ?
O2W Ba Ba 35.26(10) . 3_665 ?
O2W Ba Ba 34.07(9) 3_665 3_665 ?
N1 Ba Ba 117.65(11) . 3_665 ?
N2 Ba Ba 153.56(12) . 3_665 ?
O11 Ba Ba 76.62(13) . 3_665 ?
C1 O1 Ba 119.0(4) . . ?
C3 O2 Ba 122.0(5) . . ?
C7 O3 Ba 117.2(4) . . ?
C9 O4 Ba 122.9(5) . . ?
C22 O11 Ba 102.3(7) . . ?
Ba O2W Ba 110.7(2) . 3_665 ?
C4 N1 C2 109.6(7) . . ?
C4 N1 C5 108.2(7) . . ?
C2 N1 C5 108.9(7) . . ?
C4 N1 Ba 108.4(4) . . ?
C2 N1 Ba 111.4(4) . . ?
C5 N1 Ba 110.3(4) . . ?
C10 N2 C6 109.6(7) . . ?
C10 N2 C8 106.5(7) . . ?
C6 N2 C8 109.6(7) . . ?
C10 N2 Ba 109.8(4) . . ?
C6 N2 Ba 110.9(4) . . ?
C8 N2 Ba 110.2(4) . . ?
O8 N3 O7 124.7(6) . . ?
O8 N3 C18 117.7(6) . . ?
O7 N3 C18 117.6(6) . . ?
O9 N4 O10 124.4(8) . . ?
O9 N4 C20 118.8(7) . . ?
O10 N4 C20 116.8(7) . . ?
O14 N5 O13 125.2(9) . . ?
O14 N5 C25 118.7(7) . . ?
O13 N5 C25 116.1(8) . . ?
O15 N6 O16 124.3(11) . . ?
O15 N6 C27 117.8(10) . . ?
O16 N6 C27 117.8(12) . . ?
O1 C1 C2 111.1(7) . . ?
O1 C1 C11 114.6(7) . . ?
C2 C1 C11 116.5(7) . . ?
C1 C2 N1 118.6(7) . . ?
O2 C3 C4 112.6(8) . . ?
O2 C3 C12 113.3(8) . . ?
C4 C3 C12 113.9(8) . . ?
N1 C4 C3 119.5(7) . . ?
C6 C5 N1 118.1(7) . . ?
C5 C6 N2 117.8(8) . . ?
O3 C7 C8 110.8(7) . . ?
O3 C7 C13 111.8(7) . . ?
C8 C7 C13 116.7(8) . . ?
C7 C8 N2 117.0(7) . . ?
O4 C9 C10 115.2(8) . . ?
O4 C9 C14 117.0(8) . . ?
C10 C9 C14 116.3(8) . . ?
C9 C10 N2 120.4(7) . . ?
O6 C15 O5 127.3(9) . . ?
O6 C15 C16 117.6(10) . . ?
O5 C15 C16 115.1(10) . . ?
C17 C16 C21 119.2(7) . . ?
C17 C16 C15 121.9(8) . . ?
C21 C16 C15 118.8(8) . . ?
C16 C17 C18 119.8(7) . . ?
C19 C18 C17 122.9(7) . . ?
C19 C18 N3 118.0(6) . . ?
C17 C18 N3 119.1(6) . . ?
C18 C19 C20 116.9(7) . . ?
C19 C20 C21 122.6(7) . . ?
C19 C20 N4 118.1(7) . . ?
C21 C20 N4 119.2(7) . . ?
C20 C21 C16 118.6(7) . . ?
O11 C22 O12 127.1(10) . . ?
O11 C22 C23 116.6(12) . . ?
O12 C22 C23 116.2(11) . . ?
C28 C23 C24 119.3(7) . . ?
C28 C23 C22 119.8(10) . . ?
C24 C23 C22 120.9(9) . . ?
C23 C24 C25 119.7(8) . . ?
C26 C25 C24 121.5(9) . . ?
C26 C25 N5 120.0(8) . . ?
C24 C25 N5 118.4(8) . . ?
C27 C26 C25 118.1(8) . . ?
C26 C27 C28 122.4(8) . . ?
C26 C27 N6 119.7(9) . . ?
C28 C27 N6 117.9(10) . . ?
C23 C28 C27 118.9(9) . . ?
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 O4 2.752(5) . y
Ba O2 2.749(5) . y
Ba O1 2.790(5) . y
Ba O3 2.844(5) . y
Ba O1W 2.869(6) . y
Ba O2W 2.893(5) . y
Ba O2W 2.981(5) 3_665 ?
Ba N1 2.981(5) . y
Ba N2 3.017(5) . y
Ba O11 3.268(8) . y
Ba Ba 4.8319(11) 3_665 ?
O1 C1 1.424(9) . ?
O2 C3 1.398(10) . ?
O3 C7 1.433(9) . ?
O4 C9 1.381(10) . ?
O5 C15 1.250(13) . ?
O6 C15 1.224(13) . ?
O7 N3 1.210(8) . ?
O8 N3 1.204(8) . ?
O9 N4 1.212(9) . ?
O10 N4 1.222(10) . ?
O11 C22 1.223(14) . ?
O12 C22 1.260(14) . ?
O13 N5 1.222(9) . ?
O14 N5 1.194(9) . ?
O15 N6 1.211(14) . ?
O16 N6 1.218(12) . ?
O2W Ba 2.981(5) 3_665 ?
N1 C4 1.447(10) . ?
N1 C2 1.465(10) . ?
N1 C5 1.477(10) . ?
N2 C10 1.456(10) . ?
N2 C6 1.457(10) . ?
N2 C8 1.483(11) . ?
N3 C18 1.477(9) . ?
N4 C20 1.468(10) . ?
N5 C25 1.472(12) . ?
N6 C27 1.480(13) . ?
C1 C2 1.427(11) . ?
C1 C11 1.491(11) . ?
C3 C4 1.449(12) . ?
C3 C12 1.499(12) . ?
C5 C6 1.454(13) . ?
C7 C8 1.462(12) . ?
C7 C13 1.492(12) . ?
C9 C10 1.409(12) . ?
C9 C14 1.486(11) . ?
C15 C16 1.520(12) . ?
C16 C17 1.380(10) . ?
C16 C21 1.396(10) . ?
C17 C18 1.373(10) . ?
C18 C19 1.366(10) . ?
C19 C20 1.377(10) . ?
C20 C21 1.388(10) . ?
C22 C23 1.523(13) . ?
C23 C28 1.387(12) . ?
C23 C24 1.390(12) . ?
C24 C25 1.384(11) . ?
C25 C26 1.373(12) . ?
C26 C27 1.363(13) . ?
C27 C28 1.390(12) . ?
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
O4 Ba O1 C1 67.3(6) . . . . ?
O2 Ba O1 C1 -19.6(6) . . . . ?
O3 Ba O1 C1 138.5(5) . . . . ?
O1W Ba O1 C1 -95.9(6) . . . . ?
O2W Ba O1 C1 -80.6(5) . . . . ?
O2W Ba O1 C1 -152.6(5) 3_665 . . . ?
N1 Ba O1 C1 23.3(5) . . . . ?
N2 Ba O1 C1 80.0(5) . . . . ?
O11 Ba O1 C1 -173.6(5) . . . . ?
Ba Ba O1 C1 -118.5(5) 3_665 . . . ?
O4 Ba O2 C3 -95.3(7) . . . . ?
O1 Ba O2 C3 53.3(7) . . . . ?
O3 Ba O2 C3 -27.7(9) . . . . ?
O1W Ba O2 C3 -176.7(7) . . . . ?
O2W Ba O2 C3 112.7(7) . . . . ?
O2W Ba O2 C3 142.0(6) 3_665 . . . ?
N1 Ba O2 C3 10.9(6) . . . . ?
N2 Ba O2 C3 -39.8(7) . . . . ?
O11 Ba O2 C3 -152.0(7) . . . . ?
Ba Ba O2 C3 125.6(7) 3_665 . . . ?
O4 Ba O3 C7 72.9(6) . . . . ?
O2 Ba O3 C7 8.6(8) . . . . ?
O1 Ba O3 C7 -78.2(5) . . . . ?
O1W Ba O3 C7 151.0(5) . . . . ?
O2W Ba O3 C7 -124.0(5) . . . . ?
O2W Ba O3 C7 -163.3(6) 3_665 . . . ?
N1 Ba O3 C7 -25.2(6) . . . . ?
N2 Ba O3 C7 22.4(5) . . . . ?
O11 Ba O3 C7 141.5(6) . . . . ?
Ba Ba O3 C7 -145.2(5) 3_665 . . . ?
O2 Ba O4 C9 123.6(8) . . . . ?
O1 Ba O4 C9 28.9(9) . . . . ?
O3 Ba O4 C9 -36.8(7) . . . . ?
O1W Ba O4 C9 -163.8(8) . . . . ?
O2W Ba O4 C9 163.4(7) . . . . ?
O2W Ba O4 C9 -102.5(7) 3_665 . . . ?
N1 Ba O4 C9 66.0(7) . . . . ?
N2 Ba O4 C9 14.2(7) . . . . ?
O11 Ba O4 C9 -103.2(8) . . . . ?
Ba Ba O4 C9 -142.6(7) 3_665 . . . ?
O4 Ba O11 C22 45.4(7) . . . . ?
O2 Ba O11 C22 104.0(7) . . . . ?
O1 Ba O11 C22 -106.8(7) . . . . ?
O3 Ba O11 C22 -57.3(7) . . . . ?
O1W Ba O11 C22 131.5(8) . . . . ?
O2W Ba O11 C22 180.0(7) . . . . ?
O2W Ba O11 C22 -133.9(8) 3_665 . . . ?
N1 Ba O11 C22 0.6(11) . . . . ?
N2 Ba O11 C22 -6.4(7) . . . . ?
Ba Ba O11 C22 -159.2(7) 3_665 . . . ?
O4 Ba O2W Ba 116.5(2) . . . 3_665 ?
O2 Ba O2W Ba 157.9(2) . . . 3_665 ?
O1 Ba O2W Ba -86.6(2) . . . 3_665 ?
O3 Ba O2W Ba -38.6(2) . . . 3_665 ?
O1W Ba O2W Ba 81.1(2) . . . 3_665 ?
O2W Ba O2W Ba 0.0 3_665 . . 3_665 ?
N1 Ba O2W Ba -143.4(2) . . . 3_665 ?
N2 Ba O2W Ba -130.3(3) . . . 3_665 ?
O11 Ba O2W Ba 36.7(2) . . . 3_665 ?
Ba Ba O2W Ba 0.0 3_665 . . 3_665 ?
O4 Ba N1 C4 83.0(5) . . . . ?
O2 Ba N1 C4 13.0(5) . . . . ?
O1 Ba N1 C4 -117.8(5) . . . . ?
O3 Ba N1 C4 179.6(5) . . . . ?
O1W Ba N1 C4 3.5(6) . . . . ?
O2W Ba N1 C4 -54.0(5) . . . . ?
O2W Ba N1 C4 -111.7(5) 3_665 . . . ?
N2 Ba N1 C4 133.1(5) . . . . ?
O11 Ba N1 C4 125.4(7) . . . . ?
Ba Ba N1 C4 -76.8(5) 3_665 . . . ?
O4 Ba N1 C2 -156.4(6) . . . . ?
O2 Ba N1 C2 133.6(6) . . . . ?
O1 Ba N1 C2 2.8(5) . . . . ?
O3 Ba N1 C2 -59.8(6) . . . . ?
O1W Ba N1 C2 124.1(6) . . . . ?
O2W Ba N1 C2 66.6(6) . . . . ?
O2W Ba N1 C2 8.9(6) 3_665 . . . ?
N2 Ba N1 C2 -106.3(6) . . . . ?
O11 Ba N1 C2 -114.0(8) . . . . ?
Ba Ba N1 C2 43.8(6) 3_665 . . . ?
O4 Ba N1 C5 -35.4(6) . . . . ?
O2 Ba N1 C5 -105.4(6) . . . . ?
O1 Ba N1 C5 123.9(6) . . . . ?
O3 Ba N1 C5 61.3(6) . . . . ?
O1W Ba N1 C5 -114.8(6) . . . . ?
O2W Ba N1 C5 -172.3(5) . . . . ?
O2W Ba N1 C5 130.0(5) 3_665 . . . ?
N2 Ba N1 C5 14.8(5) . . . . ?
O11 Ba N1 C5 7.1(10) . . . . ?
Ba Ba N1 C5 164.8(5) 3_665 . . . ?
O4 Ba N2 C10 6.5(6) . . . . ?
O2 Ba N2 C10 -61.6(6) . . . . ?
O1 Ba N2 C10 -166.1(6) . . . . ?
O3 Ba N2 C10 123.4(6) . . . . ?
O1W Ba N2 C10 9.4(7) . . . . ?
O2W Ba N2 C10 -126.3(6) . . . . ?
O2W Ba N2 C10 116.8(6) 3_665 . . . ?
N1 Ba N2 C10 -111.4(6) . . . . ?
O11 Ba N2 C10 66.5(6) . . . . ?
Ba Ba N2 C10 152.1(5) 3_665 . . . ?
O4 Ba N2 C6 127.9(7) . . . . ?
O2 Ba N2 C6 59.8(6) . . . . ?
O1 Ba N2 C6 -44.7(6) . . . . ?
O3 Ba N2 C6 -115.2(6) . . . . ?
O1W Ba N2 C6 130.7(6) . . . . ?
O2W Ba N2 C6 -5.0(8) . . . . ?
O2W Ba N2 C6 -121.8(6) 3_665 . . . ?
N1 Ba N2 C6 9.9(6) . . . . ?
O11 Ba N2 C6 -172.1(6) . . . . ?
Ba Ba N2 C6 -86.6(7) 3_665 . . . ?
O4 Ba N2 C8 -110.5(6) . . . . ?
O2 Ba N2 C8 -178.6(5) . . . . ?
O1 Ba N2 C8 76.9(5) . . . . ?
O3 Ba N2 C8 6.4(5) . . . . ?
O1W Ba N2 C8 -107.7(6) . . . . ?
O2W Ba N2 C8 116.6(6) . . . . ?
O2W Ba N2 C8 -0.2(6) 3_665 . . . ?
N1 Ba N2 C8 131.5(6) . . . . ?
O11 Ba N2 C8 -50.6(5) . . . . ?
Ba Ba N2 C8 35.0(6) 3_665 . . . ?
Ba O1 C1 C2 -48.1(9) . . . . ?
Ba O1 C1 C11 177.2(6) . . . . ?
O1 C1 C2 N1 51.5(12) . . . . ?
C11 C1 C2 N1 -174.8(8) . . . . ?
C4 N1 C2 C1 90.7(10) . . . . ?
C5 N1 C2 C1 -151.1(9) . . . . ?
Ba N1 C2 C1 -29.2(10) . . . . ?
Ba O2 C3 C4 -34.0(11) . . . . ?
Ba O2 C3 C12 -165.1(6) . . . . ?
C2 N1 C4 C3 -159.7(8) . . . . ?
C5 N1 C4 C3 81.7(10) . . . . ?
Ba N1 C4 C3 -38.0(10) . . . . ?
O2 C3 C4 N1 49.8(12) . . . . ?
C12 C3 C4 N1 -179.4(8) . . . . ?
C4 N1 C5 C6 -160.8(8) . . . . ?
C2 N1 C5 C6 80.1(10) . . . . ?
Ba N1 C5 C6 -42.4(10) . . . . ?
N1 C5 C6 N2 57.8(13) . . . . ?
C10 N2 C6 C5 84.6(10) . . . . ?
C8 N2 C6 C5 -158.8(9) . . . . ?
Ba N2 C6 C5 -36.9(11) . . . . ?
Ba O3 C7 C8 -50.0(9) . . . . ?
Ba O3 C7 C13 178.0(6) . . . . ?
O3 C7 C8 N2 58.1(11) . . . . ?
C13 C7 C8 N2 -172.4(8) . . . . ?
C10 N2 C8 C7 -154.4(8) . . . . ?
C6 N2 C8 C7 87.0(9) . . . . ?
Ba N2 C8 C7 -35.3(9) . . . . ?
Ba O4 C9 C10 -34.6(13) . . . . ?
Ba O4 C9 C14 -176.6(6) . . . . ?
O4 C9 C10 N2 42.0(15) . . . . ?
C14 C9 C10 N2 -175.7(9) . . . . ?
C6 N2 C10 C9 -149.6(10) . . . . ?
C8 N2 C10 C9 91.8(11) . . . . ?
Ba N2 C10 C9 -27.5(12) . . . . ?
O6 C15 C16 C17 171.9(9) . . . . ?
O5 C15 C16 C17 -8.3(13) . . . . ?
O6 C15 C16 C21 -10.1(13) . . . . ?
O5 C15 C16 C21 169.7(8) . . . . ?
C21 C16 C17 C18 0.6(11) . . . . ?
C15 C16 C17 C18 178.6(7) . . . . ?
C16 C17 C18 C19 -0.4(12) . . . . ?
C16 C17 C18 N3 -177.3(7) . . . . ?
O8 N3 C18 C19 171.4(8) . . . . ?
O7 N3 C18 C19 -8.7(11) . . . . ?
O8 N3 C18 C17 -11.5(11) . . . . ?
O7 N3 C18 C17 168.3(7) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
N3 C18 C19 C20 176.8(7) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C18 C19 C20 N4 -176.0(7) . . . . ?
O9 N4 C20 C19 -10.2(11) . . . . ?
O10 N4 C20 C19 167.0(8) . . . . ?
O9 N4 C20 C21 173.2(8) . . . . ?
O10 N4 C20 C21 -9.6(12) . . . . ?
C19 C20 C21 C16 -0.3(11) . . . . ?
N4 C20 C21 C16 176.2(7) . . . . ?
C17 C16 C21 C20 -0.3(11) . . . . ?
C15 C16 C21 C20 -178.3(7) . . . . ?
Ba O11 C22 O12 58.9(13) . . . . ?
Ba O11 C22 C23 -120.7(7) . . . . ?
O11 C22 C23 C28 168.4(9) . . . . ?
O12 C22 C23 C28 -11.2(13) . . . . ?
O11 C22 C23 C24 -11.4(14) . . . . ?
O12 C22 C23 C24 169.0(9) . . . . ?
C28 C23 C24 C25 -0.8(12) . . . . ?
C22 C23 C24 C25 179.0(8) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
C23 C24 C25 N5 179.9(7) . . . . ?
O14 N5 C25 C26 -177.0(8) . . . . ?
O13 N5 C25 C26 2.9(12) . . . . ?
O14 N5 C25 C24 2.1(12) . . . . ?
O13 N5 C25 C24 -178.0(8) . . . . ?
C24 C25 C26 C27 1.4(13) . . . . ?
N5 C25 C26 C27 -179.5(7) . . . . ?
C25 C26 C27 C28 0.1(13) . . . . ?
C25 C26 C27 N6 179.0(8) . . . . ?
O15 N6 C27 C26 177.3(10) . . . . ?
O16 N6 C27 C26 -1.4(14) . . . . ?
O15 N6 C27 C28 -3.7(14) . . . . ?
O16 N6 C27 C28 177.6(9) . . . . ?
C24 C23 C28 C27 2.2(12) . . . . ?
C22 C23 C28 C27 -177.6(8) . . . . ?
C26 C27 C28 C23 -1.9(12) . . . . ?
N6 C27 C28 C23 179.2(8) . . . . ?
