#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:42:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179258 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317837.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_4317837
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            'C26 H42 Ba N6 O16'
_chemical_formula_weight         832.00
_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
_cell_angle_alpha                110.790(10)
_cell_angle_beta                 109.900(10)
_cell_angle_gamma                95.840(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0170(10)
_cell_length_b                   12.0970(10)
_cell_length_c                   14.6770(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1814.5(3)
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4872
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.170
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             848
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.346
_refine_ls_goodness_of_fit_obs   1.331
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.550
_refine_ls_restrained_S_obs      1.327
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.166
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+2.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1655
_refine_ls_wR_factor_obs         0.1316
_reflns_number_observed          3988
_reflns_number_total             4568
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100727_11.cif
_cod_data_source_block           badnphpe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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^)+(0.0584P)^2^+2.6398P] 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^)+(0.0584P)^2^+2.6398P] 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        1814.4(2)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4317837
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba Ba 0.16623(4) 0.04534(4) 0.13102(3) 0.0438(2) Uani 1 d . .
O1 O 0.3270(6) 0.1251(8) 0.0595(5) 0.111(3) Uani 1 d D .
H10 H 0.3031 0.1000 -0.0166 0.167 Uiso 1 d . .
O2 O 0.1982(7) 0.2747(7) 0.2827(7) 0.139(4) Uani 1 d D .
H20 H 0.1993 0.2819 0.2176 0.209 Uiso 1 d . .
O3 O 0.2554(6) -0.1576(6) 0.0711(5) 0.081(2) Uani 1 d D .
H30 H 0.2193 -0.2200 -0.0036 0.122 Uiso 1 d . .
O5 O 0.1819(6) -0.8419(6) -0.1133(5) 0.077(2) Uani 1 d . .
O7 O 0.2665(8) -1.0607(7) -0.3500(7) 0.098(2) Uani 1 d . .
O8 O 0.4227(9) -0.7139(9) -0.3895(7) 0.114(3) Uani 1 d . .
O9 O 0.4147(11) -0.5354(9) -0.2927(9) 0.143(4) Uani 1 d . .
O10 O 0.0927(7) 0.7148(5) 0.8675(5) 0.081(2) Uani 1 d . .
O13 O 0.0344(14) 0.2339(9) 0.4924(9) 0.177(6) Uani 1 d . .
O14 O 0.1342(11) 0.3611(10) 0.4640(9) 0.151(4) Uani 1 d . .
O1W O 0.0791(5) -0.0579(5) -0.0977(4) 0.0523(13) Uani 1 d . .
H11W H 0.1132 -0.1422 -0.1189 0.079 Uiso 1 d . .
H12W H 0.0970 -0.0423 -0.1415 0.079 Uiso 1 d . .
O2W O 0.0429(6) 0.1813(5) 0.0081(5) 0.070(2) Uani 1 d . .
H21W H 0.0726 0.1791 -0.0545 0.104 Uiso 1 d . .
H22W H 0.0126 0.2600 0.0422 0.104 Uiso 1 d . .
N1 N 0.4184(6) 0.2049(7) 0.2809(6) 0.063(2) Uani 1 d . .
N2 N 0.3224(6) -0.0337(6) 0.2929(5) 0.062(2) Uani 1 d D .
N3 N 0.2537(7) -0.9994(7) -0.2705(6) 0.074(2) Uani 1 d D .
N4 N 0.3972(9) -0.6454(11) -0.3194(8) 0.092(3) Uani 1 d . .
N5 N -0.0185(11) 0.4709(7) 0.8226(9) 0.117(4) Uani 1 d D .
N6 N 0.0843(11) 0.3358(11) 0.5157(8) 0.107(3) Uani 1 d . .
C2 C 0.4973(9) 0.2102(12) 0.2265(6) 0.104(4) Uani 1 d D .
H2A H 0.5318(9) 0.1400(12) 0.2183(6) 0.125 Uiso 1 calc R 1
H2B H 0.5647(9) 0.2826(12) 0.2726(6) 0.125 Uiso 1 calc R 1
C4 C 0.4113(9) 0.3279(9) 0.3349(11) 0.112(4) Uani 1 d D .
H4A H 0.4757(9) 0.3826(9) 0.3343(11) 0.134 Uiso 1 calc R 1
H4B H 0.4318(9) 0.3426(9) 0.4088(11) 0.134 Uiso 1 calc R 1
C5 C 0.4781(11) 0.1650(9) 0.3628(9) 0.111(4) Uani 1 d D .
H5A H 0.4593(11) 0.2077(9) 0.4233(9) 0.133 Uiso 1 calc R 1
H5B H 0.5656(11) 0.1934(9) 0.3855(9) 0.133 Uiso 1 calc R 1
C8 C 0.3393(12) -0.1516(11) 0.2471(7) 0.106(4) Uani 1 d D .
H8A H 0.2778(12) -0.2084(11) 0.2490(7) 0.127 Uiso 1 calc R 1
H8B H 0.4180(12) -0.1526(11) 0.2946(7) 0.127 Uiso 1 calc R 1
C10 C 0.2705(9) -0.0376(14) 0.3684(9) 0.120(5) Uani 1 d D .
H10A H 0.3210(9) 0.0299(14) 0.4366(9) 0.144 Uiso 1 calc R 1
H10B H 0.2786(9) -0.1123(14) 0.3776(9) 0.144 Uiso 1 calc R 1
C11 C 0.5249(10) 0.1926(14) 0.0601(9) 0.129(5) Uani 1 d D .
H11A H 0.4841(10) 0.1956(14) -0.0074(9) 0.193 Uiso 1 calc R 1
H11B H 0.5419(10) 0.1141(14) 0.0487(9) 0.193 Uiso 1 calc R 1
H11C H 0.6003(10) 0.2553(14) 0.1006(9) 0.193 Uiso 1 calc R 1
C12 C 0.2998(14) 0.4895(9) 0.3766(11) 0.127(5) Uani 1 d D .
H12A H 0.2240(14) 0.5099(9) 0.3486(11) 0.190 Uiso 1 calc R 1
H12B H 0.3663(14) 0.5509(9) 0.3877(11) 0.190 Uiso 1 calc R 1
H12C H 0.3104(14) 0.4856(9) 0.4431(11) 0.190 Uiso 1 calc R 1
C13 C 0.3121(13) -0.3406(8) 0.0862(10) 0.111(4) Uani 1 d D .
H13A H 0.3113(13) -0.3651(8) 0.0161(10) 0.167 Uiso 1 calc R 1
H13B H 0.2345(13) -0.3779(8) 0.0810(10) 0.167 Uiso 1 calc R 1
H13C H 0.3756(13) -0.3660(8) 0.1283(10) 0.167 Uiso 1 calc R 1
C14 C 0.0762(11) -0.0462(11) 0.4127(9) 0.102(4) Uani 1 d D .
H14A H -0.0061(11) -0.0399(11) 0.3827(9) 0.153 Uiso 1 calc R 1
H14B H 0.1181(11) 0.0169(11) 0.4837(9) 0.153 Uiso 1 calc R 1
H14C H 0.0749(11) -0.1247(11) 0.4149(9) 0.153 Uiso 1 calc R 1
C15 C 0.2340(8) -0.7986(8) -0.1606(7) 0.057(2) Uani 1 d . .
C16 C 0.2668(7) -0.8689(7) -0.2413(6) 0.052(2) Uani 1 d . .
C17 C 0.3187(7) -0.8197(8) -0.2942(6) 0.057(2) Uani 1 d . .
H17A H 0.3379(7) -0.8697(8) -0.3485(6) 0.068 Uiso 1 calc R .
C18 C 0.3409(8) -0.6974(9) -0.2649(7) 0.064(2) Uani 1 d . .
C19 C 0.3131(10) -0.6235(9) -0.1852(9) 0.084(3) Uani 1 d . .
H19A H 0.3306(10) -0.5395(9) -0.1650(9) 0.100 Uiso 1 calc R .
C20 C 0.2603(10) -0.6720(9) -0.1357(8) 0.081(3) Uani 1 d . .
H20A H 0.2403(10) -0.6201(9) -0.0828(8) 0.097 Uiso 1 calc R .
C21 C 0.0886(8) 0.6266(7) 0.7860(7) 0.059(2) Uani 1 d . .
C22 C 0.0353(9) 0.5029(8) 0.7557(7) 0.069(2) Uani 1 d . .
C23 C 0.0355(11) 0.4097(9) 0.6685(8) 0.084(3) Uani 1 d . .
H23A H 0.0009(11) 0.3291(9) 0.6520(8) 0.101 Uiso 1 calc R .
C24 C 0.0861(10) 0.4353(9) 0.6065(8) 0.077(3) Uani 1 d . .
C25 C 0.1392(10) 0.5533(9) 0.6321(8) 0.081(3) Uani 1 d . .
H25A H 0.1740(10) 0.5706(9) 0.5894(8) 0.097 Uiso 1 calc R .
C26 C 0.1418(9) 0.6458(9) 0.7195(8) 0.077(3) Uani 1 d . .
H26A H 0.1803(9) 0.7252(9) 0.7359(8) 0.092 Uiso 1 calc R .
O4 O 0.0724(11) -0.0331(12) 0.2434(8) 0.089(3) Uiso 0.59 d PD 1
H40 H -0.0007 -0.0771 0.2215 0.133 Uiso 0.59 d P 1
O6 O 0.2572(11) -1.0370(10) -0.2049(7) 0.068(3) Uiso 0.58 d PD 1
O11 O -0.0623(12) 0.5409(10) 0.8710(10) 0.114(4) Uiso 0.79 d PD 1
O12 O -0.0108(16) 0.3764(11) 0.8293(13) 0.075(4) Uiso 0.42 d PD 1
C1 C 0.4438(7) 0.2129(10) 0.1206(6) 0.057(4) Uiso 0.54 d PD 1
H1A H 0.4292(7) 0.2940(10) 0.1319(6) 0.068 Uiso 0.54 calc PR 1
C3 C 0.2977(8) 0.3670(8) 0.2984(10) 0.076(5) Uiso 0.52 d PD 1
H3A H 0.2846(8) 0.3710(8) 0.2301(10) 0.092 Uiso 0.52 calc PR 1
C6 C 0.4522(14) 0.0339(9) 0.3412(13) 0.074(4) Uiso 0.63 d PD 1
H6A H 0.4903(14) -0.0065(9) 0.2944(13) 0.089 Uiso 0.63 calc PR 1
H6B H 0.4917(14) 0.0270(9) 0.4079(13) 0.089 Uiso 0.63 calc PR 1
C7 C 0.3355(11) -0.2034(8) 0.1381(6) 0.096(5) Uiso 0.67 d PD 1
H7A H 0.4177(11) -0.1710(8) 0.1455(6) 0.116 Uiso 0.67 calc PR 1
C9 C 0.1419(9) -0.0321(14) 0.3448(10) 0.125(32) Uiso 0.54 d PD 1
H9A H 0.1642(9) 0.0573(14) 0.3809(10) 0.150 Uiso 0.54 calc PR 1
O4' O 0.1086(11) 0.0567(10) 0.3031(10) 0.052(3) Uiso 0.41 d PD 2
H40' H 0.0326 0.0540 0.2903 0.078 Uiso 0.41 d P 2
O6' O 0.1815(14) -1.0540(15) -0.2528(15) 0.094(5) Uiso 0.42 d PD 2
O11' O 0.0023(29) 0.5478(20) 0.9082(12) 0.062(7) Uiso 0.21 d PD 2
O12' O -0.0809(18) 0.3690(11) 0.7790(16) 0.160(7) Uiso 0.58 d PD 2
C1' C 0.4558(7) 0.1400(12) 0.1102(7) 0.085(6) Uiso 0.46 d PD 2
H1'A H 0.4688(7) 0.0583(12) 0.0987(7) 0.102 Uiso 0.46 calc PR 2
C3' C 0.3096(8) 0.3620(8) 0.3644(9) 0.077(6) Uiso 0.48 d PD 2
H3'A H 0.3217(8) 0.3564(8) 0.4320(9) 0.093 Uiso 0.48 calc PR 2
C6' C 0.4107(22) 0.0735(20) 0.3831(20) 0.073(7) Uiso 0.37 d PD 2
H6'A H 0.4706(22) 0.0454(20) 0.4272(20) 0.087 Uiso 0.37 calc PR 2
H6'B H 0.3681(22) 0.1151(20) 0.4250(20) 0.087 Uiso 0.37 calc PR 2
C7' C 0.2682(12) -0.2295(8) 0.1322(7) 0.039(5) Uiso 0.33 d PD 2
H7'A H 0.1855(12) -0.2608(8) 0.1246(7) 0.047 Uiso 0.33 calc PR 2
C9' C 0.1420(9) -0.0319(15) 0.3449(10) 0.175(63) Uiso 0.46 d PD 2
H9'A H 0.0993(9) -0.1080(15) 0.2805(10) 0.210 Uiso 0.46 calc PR 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
O4 Ba O1 162.6(3) . . y
O4 Ba O3 92.4(3) . . y
O1 Ba O3 79.7(3) . . y
O4 Ba O2 84.3(3) . . y
O1 Ba O2 94.2(3) . . y
O3 Ba O2 148.1(3) . . y
O1 Ba O4' 148.6(3) . . ?
O3 Ba O4' 107.9(2) . . ?
O2 Ba O4' 62.8(3) . . ?
O4 Ba O1W 64.0(3) . 2 ?
O1 Ba O1W 132.7(2) . 2 ?
O3 Ba O1W 129.0(2) . 2 ?
O2 Ba O1W 77.6(2) . 2 ?
O4' Ba O1W 66.5(3) . 2 ?
O4 Ba O1W 126.2(3) . . y
O1 Ba O1W 66.3(2) . . y
O3 Ba O1W 72.6(2) . . y
O2 Ba O1W 133.5(3) . . y
O4' Ba O1W 145.0(3) . . ?
O1W Ba O1W 85.78(14) 2 . ?
O4 Ba O2W 122.4(3) . . ?
O1 Ba O2W 73.5(2) . . y
O3 Ba O2W 131.3(2) . . y
O2 Ba O2W 74.8(3) . . y
O4' Ba O2W 116.2(2) . . ?
O1W Ba O2W 59.31(15) 2 . y
O1W Ba O2W 59.55(15) . . y
O4 Ba N1 107.2(3) . . y
O1 Ba N1 58.2(2) . . y
O3 Ba N1 91.8(2) . . y
O2 Ba N1 59.4(2) . . y
O4' Ba N1 90.7(3) . . ?
O1W Ba N1 137.0(2) 2 . y
O1W Ba N1 124.2(2) . . y
O2W Ba N1 106.7(2) . . y
O4 Ba N2 59.9(2) . . y
O1 Ba N2 103.0(2) . . y
O3 Ba N2 58.6(2) . . y
O2 Ba N2 93.1(3) . . y
O4' Ba N2 60.3(2) . . ?
O1W Ba N2 123.8(2) 2 . y
O1W Ba N2 131.3(2) . . y
O2W Ba N2 166.9(2) . . y
N1 Ba N2 61.8(2) . . y
O4 Ba O2W 67.6(3) . 2 ?
O1 Ba O2W 122.5(2) . 2 ?
O3 Ba O2W 69.9(2) . 2 ?
O2 Ba O2W 135.5(2) . 2 ?
O4' Ba O2W 88.1(3) . 2 ?
O1W Ba O2W 59.47(15) 2 2 ?
O1W Ba O2W 58.62(15) . 2 ?
O2W Ba O2W 91.45(15) . 2 ?
N1 Ba O2W 160.2(2) . 2 ?
N2 Ba O2W 100.9(2) . 2 ?
O4 Ba Ba 96.2(2) . 2 ?
O1 Ba Ba 100.64(13) . 2 ?
O3 Ba Ba 102.85(14) . 2 ?
O2 Ba Ba 109.1(2) . 2 ?
O4' Ba Ba 106.9(3) . 2 ?
O1W Ba Ba 43.17(10) 2 2 ?
O1W Ba Ba 42.61(10) . 2 ?
O2W Ba Ba 46.04(12) . 2 ?
N1 Ba Ba 151.93(14) . 2 ?
N2 Ba Ba 146.07(13) . 2 ?
O2W Ba Ba 45.41(12) 2 2 ?
C1' O1 Ba 121.9(5) . . ?
C1 O1 Ba 128.5(5) . . ?
C3' O2 Ba 129.2(6) . . ?
C3 O2 Ba 114.3(5) . . ?
C7 O3 Ba 128.2(5) . . ?
C7' O3 Ba 118.2(5) . . ?
Ba O1W Ba 94.22(14) 2 . ?
Ba O2W Ba 88.55(15) . 2 ?
C2 N1 C4 107.8(9) . . ?
C2 N1 C5 107.5(8) . . ?
C4 N1 C5 106.7(9) . . ?
C2 N1 Ba 112.3(5) . . ?
C4 N1 Ba 109.6(5) . . ?
C5 N1 Ba 112.6(5) . . ?
C8 N2 C6' 128.1(13) . . ?
C8 N2 C10 105.8(8) . . ?
C6' N2 C10 83.9(10) . . ?
C8 N2 C6 97.0(8) . . ?
C10 N2 C6 115.1(9) . . ?
C8 N2 Ba 113.3(5) . . ?
C6' N2 Ba 108.9(10) . . ?
C10 N2 Ba 112.5(5) . . ?
C6 N2 Ba 112.0(6) . . ?
O6' N3 O7 113.1(12) . . ?
O6 N3 O7 120.7(9) . . ?
O6' N3 C16 119.3(11) . . ?
O6 N3 C16 118.4(9) . . ?
O7 N3 C16 118.9(7) . . ?
O9 N4 O8 123.8(9) . . ?
O9 N4 C18 117.4(11) . . ?
O8 N4 C18 118.8(10) . . ?
O12' N5 O11' 129.3(20) . . ?
O11 N5 O12 122.4(13) . . ?
O12' N5 C22 112.6(13) . . ?
O11' N5 C22 118.0(16) . . ?
O11 N5 C22 120.1(9) . . ?
O12 N5 C22 117.4(10) . . ?
O13 N6 O14 122.0(11) . . ?
O13 N6 C24 120.8(13) . . ?
O14 N6 C24 117.1(12) . . ?
N1 C2 C1' 122.1(8) . . ?
N1 C2 C1 118.1(8) . . ?
N1 C4 C3' 125.7(8) . . ?
N1 C4 C3 121.3(8) . . ?
N1 C5 C6 120.6(10) . . ?
N1 C5 C6' 122.1(13) . . ?
N2 C8 C7 121.9(8) . . ?
N2 C8 C7' 119.8(8) . . ?
N2 C10 C9 119.2(7) . . ?
N2 C10 C9' 119.2(7) . . ?
N2 C10 C6' 47.9(9) . . ?
C9' C10 C6' 131.8(12) . . ?
O5 C15 C16 124.5(8) . . ?
O5 C15 C20 121.2(8) . . ?
C16 C15 C20 114.2(7) . . ?
C17 C16 C15 123.2(8) . . ?
C17 C16 N3 116.0(7) . . ?
C15 C16 N3 120.7(7) . . ?
C18 C17 C16 118.5(8) . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 N4 118.6(9) . . ?
C19 C18 N4 120.4(9) . . ?
C20 C19 C18 120.2(9) . . ?
C19 C20 C15 122.8(9) . . ?
O10 C21 C26 121.4(8) . . ?
O10 C21 C22 124.4(8) . . ?
C26 C21 C22 114.2(8) . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 N5 118.3(8) . . ?
C21 C22 N5 119.0(8) . . ?
C24 C23 C22 120.0(9) . . ?
C23 C24 C25 119.9(9) . . ?
C23 C24 N6 118.6(10) . . ?
C25 C24 N6 121.5(11) . . ?
C26 C25 C24 120.5(10) . . ?
C25 C26 C21 122.7(9) . . ?
C9 O4 Ba 125.0(8) . . ?
O1 C1 C2 108.7(7) . . ?
O1 C1 C11 111.0(7) . . ?
C2 C1 C11 114.4(8) . . ?
O2 C3 C4 107.2(8) . . ?
O2 C3 C12 109.3(9) . . ?
C4 C3 C12 113.3(9) . . ?
N2 C6 C5 117.1(11) . . ?
O3 C7 C8 111.3(7) . . ?
O3 C7 C13 112.2(8) . . ?
C8 C7 C13 115.8(8) . . ?
O4 C9 C10 117.0(9) . . ?
O4 C9 C14 118.7(9) . . ?
C10 C9 C14 123.4(8) . . ?
C9' O4' Ba 116.1(7) . . ?
O1 C1' C2 109.2(7) . . ?
O1 C1' C11 111.5(8) . . ?
C2 C1' C11 114.5(8) . . ?
O2 C3' C4 107.6(8) . . ?
O2 C3' C12 109.7(9) . . ?
C4 C3' C12 113.2(9) . . ?
N2 C6' C5 118.7(16) . . ?
N2 C6' C10 48.2(5) . . ?
C5 C6' C10 157.6(18) . . ?
O3 C7' C8 110.8(7) . . ?
O3 C7' C13 111.7(8) . . ?
C8 C7' C13 115.6(8) . . ?
O4' C9' C10 113.6(10) . . ?
O4' C9' C14 112.9(10) . . ?
C10 C9' C14 123.4(8) . . ?
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 2.656(12) . y
Ba O1 2.737(6) . y
Ba O3 2.756(6) . y
Ba O2 2.760(7) . y
Ba O4' 2.800(12) . ?
Ba O1W 2.849(5) 2 ?
Ba O1W 2.879(5) . y
Ba O2W 2.989(6) . y
Ba N1 3.001(7) . y
Ba N2 3.003(7) . y
Ba O2W 3.022(6) 2 ?
Ba Ba 4.1963(11) 2 ?
O1 C1' 1.431(5) . ?
O1 C1 1.438(5) . ?
O2 C3' 1.437(5) . ?
O2 C3 1.445(5) . ?
O3 C7 1.432(5) . ?
O3 C7' 1.440(5) . ?
O5 C15 1.279(9) . ?
O7 N3 1.210(9) . ?
O8 N4 1.226(12) . ?
O9 N4 1.220(12) . ?
O10 C21 1.272(10) . ?
O13 N6 1.186(14) . ?
O14 N6 1.211(14) . ?
O1W Ba 2.849(5) 2 ?
O2W Ba 3.022(6) 2 ?
N1 C2 1.443(11) . ?
N1 C4 1.444(12) . ?
N1 C5 1.445(12) . ?
N2 C8 1.415(12) . ?
N2 C6' 1.45(2) . ?
N2 C10 1.457(2) . ?
N2 C6 1.48(2) . ?
N3 O6' 1.190(2) . ?
N3 O6 1.193(2) . ?
N3 C16 1.458(11) . ?
N4 C18 1.459(12) . ?
N5 O12' 1.190(2) . ?
N5 O11' 1.190(2) . ?
N5 O11 1.191(2) . ?
N5 O12 1.192(2) . ?
N5 C22 1.476(12) . ?
N6 C24 1.435(13) . ?
C2 C1' 1.479(2) . ?
C2 C1 1.479(2) . ?
C4 C3' 1.479(2) . ?
C4 C3 1.479(2) . ?
C5 C6 1.479(2) . ?
C5 C6' 1.479(2) . ?
C8 C7 1.478(2) . ?
C8 C7' 1.479(2) . ?
C10 C9 1.478(2) . ?
C10 C9' 1.478(2) . ?
C10 C6' 1.94(2) . ?
C11 C1' 1.509(2) . ?
C11 C1 1.510(2) . ?
C12 C3 1.510(2) . ?
C12 C3' 1.510(2) . ?
C13 C7 1.508(2) . ?
C13 C7' 1.511(2) . ?
C14 C9 1.508(2) . ?
C14 C9' 1.508(2) . ?
C15 C16 1.397(11) . ?
C15 C20 1.416(12) . ?
C16 C17 1.389(11) . ?
C17 C18 1.355(12) . ?
C18 C19 1.366(13) . ?
C19 C20 1.347(13) . ?
C21 C26 1.404(13) . ?
C21 C22 1.409(12) . ?
C22 C23 1.374(13) . ?
C23 C24 1.352(14) . ?
C24 C25 1.363(14) . ?
C25 C26 1.359(13) . ?
O4 C9 1.432(4) . ?
O4' C9' 1.440(5) . ?
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' 0.1(15) . . . . ?
O3 Ba O1 C1' -63.8(8) . . . . ?
O2 Ba O1 C1' 84.6(8) . . . . ?
O4' Ba O1 C1' 43.8(11) . . . . ?
O1W Ba O1 C1' 161.6(7) 2 . . . ?
O1W Ba O1 C1' -139.2(8) . . . . ?
O2W Ba O1 C1' 157.3(8) . . . . ?
N1 Ba O1 C1' 34.8(7) . . . . ?
N2 Ba O1 C1' -9.6(8) . . . . ?
O2W Ba O1 C1' -121.8(8) 2 . . . ?
Ba Ba O1 C1' -165.1(8) 2 . . . ?
O4 Ba O1 C1 -43.1(16) . . . . ?
O3 Ba O1 C1 -107.0(8) . . . . ?
O2 Ba O1 C1 41.4(9) . . . . ?
O4' Ba O1 C1 0.6(12) . . . . ?
O1W Ba O1 C1 118.4(8) 2 . . . ?
O1W Ba O1 C1 177.6(9) . . . . ?
O2W Ba O1 C1 114.1(9) . . . . ?
N1 Ba O1 C1 -8.4(8) . . . . ?
N2 Ba O1 C1 -52.8(9) . . . . ?
O2W Ba O1 C1 -165.0(8) 2 . . . ?
Ba Ba O1 C1 151.7(8) 2 . . . ?
O4 Ba O2 C3' 110.4(10) . . . . ?
O1 Ba O2 C3' -52.2(10) . . . . ?
O3 Ba O2 C3' 25.1(13) . . . . ?
O4' Ba O2 C3' 105.3(11) . . . . ?
O1W Ba O2 C3' 175.0(10) 2 . . . ?
O1W Ba O2 C3' -113.2(10) . . . . ?
O2W Ba O2 C3' -123.8(10) . . . . ?
N1 Ba O2 C3' -3.3(9) . . . . ?
N2 Ba O2 C3' 51.1(10) . . . . ?
O2W Ba O2 C3' 160.1(8) 2 . . . ?
Ba Ba O2 C3' -155.0(9) 2 . . . ?
O4 Ba O2 C3 153.0(8) . . . . ?
O1 Ba O2 C3 -9.6(8) . . . . ?
O3 Ba O2 C3 67.6(10) . . . . ?
O4' Ba O2 C3 147.9(9) . . . . ?
O1W Ba O2 C3 -142.4(8) 2 . . . ?
O1W Ba O2 C3 -70.6(8) . . . . ?
O2W Ba O2 C3 -81.2(8) . . . . ?
N1 Ba O2 C3 39.2(7) . . . . ?
N2 Ba O2 C3 93.7(8) . . . . ?
O2W Ba O2 C3 -157.3(6) 2 . . . ?
Ba Ba O2 C3 -112.4(7) 2 . . . ?
O4 Ba O3 C7 -55.7(8) . . . . ?
O1 Ba O3 C7 108.8(8) . . . . ?
O2 Ba O3 C7 27.4(10) . . . . ?
O4' Ba O3 C7 -39.7(9) . . . . ?
O1W Ba O3 C7 -113.6(8) 2 . . . ?
O1W Ba O3 C7 177.0(8) . . . . ?
O2W Ba O3 C7 165.8(7) . . . . ?
N1 Ba O3 C7 51.6(8) . . . . ?
N2 Ba O3 C7 -3.5(8) . . . . ?
O2W Ba O3 C7 -120.8(8) 2 . . . ?
Ba Ba O3 C7 -152.5(8) 2 . . . ?
O4 Ba O3 C7' -18.5(7) . . . . ?
O1 Ba O3 C7' 145.9(7) . . . . ?
O2 Ba O3 C7' 64.5(8) . . . . ?
O4' Ba O3 C7' -2.6(7) . . . . ?
O1W Ba O3 C7' -76.5(7) 2 . . . ?
O1W Ba O3 C7' -145.9(7) . . . . ?
O2W Ba O3 C7' -157.1(6) . . . . ?
N1 Ba O3 C7' 88.7(7) . . . . ?
N2 Ba O3 C7' 33.6(7) . . . . ?
O2W Ba O3 C7' -83.7(7) 2 . . . ?
Ba Ba O3 C7' -115.4(7) 2 . . . ?
O4 Ba O1W Ba 53.2(4) . . . 2 ?
O1 Ba O1W Ba -140.7(3) . . . 2 ?
O3 Ba O1W Ba 133.2(2) . . . 2 ?
O2 Ba O1W Ba -68.5(3) . . . 2 ?
O4' Ba O1W Ba 36.5(4) . . . 2 ?
O1W Ba O1W Ba 0.0 2 . . 2 ?
O2W Ba O1W Ba -56.6(2) . . . 2 ?
N1 Ba O1W Ba -146.8(2) . . . 2 ?
N2 Ba O1W Ba 132.6(2) . . . 2 ?
O2W Ba O1W Ba 56.5(2) 2 . . 2 ?
Ba Ba O1W Ba 0.0 2 . . 2 ?
O4 Ba O2W Ba -64.3(3) . . . 2 ?
O1 Ba O2W Ba 123.6(2) . . . 2 ?
O3 Ba O2W Ba 64.2(3) . . . 2 ?
O2 Ba O2W Ba -137.1(2) . . . 2 ?
O4' Ba O2W Ba -88.6(3) . . . 2 ?
O1W Ba O2W Ba -52.70(15) 2 . . 2 ?
O1W Ba O2W Ba 51.75(14) . . . 2 ?
N1 Ba O2W Ba 172.0(2) . . . 2 ?
N2 Ba O2W Ba -160.2(6) . . . 2 ?
O2W Ba O2W Ba 0.0 2 . . 2 ?
Ba Ba O2W Ba 0.0 2 . . 2 ?
O4 Ba N1 C2 154.9(7) . . . . ?
O1 Ba N1 C2 -14.9(7) . . . . ?
O3 Ba N1 C2 61.8(7) . . . . ?
O2 Ba N1 C2 -132.8(8) . . . . ?
O4' Ba N1 C2 169.8(7) . . . . ?
O1W Ba N1 C2 -135.1(7) 2 . . . ?
O1W Ba N1 C2 -8.3(8) . . . . ?
O2W Ba N1 C2 -72.5(7) . . . . ?
N2 Ba N1 C2 114.4(7) . . . . ?
O2W Ba N1 C2 83.4(9) 2 . . . ?
Ba Ba N1 C2 -60.3(8) 2 . . . ?
O4 Ba N1 C4 -85.3(8) . . . . ?
O1 Ba N1 C4 104.9(8) . . . . ?
O3 Ba N1 C4 -178.4(7) . . . . ?
O2 Ba N1 C4 -12.9(7) . . . . ?
O4' Ba N1 C4 -70.4(7) . . . . ?
O1W Ba N1 C4 -15.3(8) 2 . . . ?
O1W Ba N1 C4 111.5(7) . . . . ?
O2W Ba N1 C4 47.3(7) . . . . ?
N2 Ba N1 C4 -125.8(7) . . . . ?
O2W Ba N1 C4 -156.8(7) 2 . . . ?
Ba Ba N1 C4 59.6(8) 2 . . . ?
O4 Ba N1 C5 33.3(8) . . . . ?
O1 Ba N1 C5 -136.4(8) . . . . ?
O3 Ba N1 C5 -59.7(7) . . . . ?
O2 Ba N1 C5 105.7(8) . . . . ?
O4' Ba N1 C5 48.2(8) . . . . ?
O1W Ba N1 C5 103.3(8) 2 . . . ?
O1W Ba N1 C5 -129.9(7) . . . . ?
O2W Ba N1 C5 166.0(7) . . . . ?
N2 Ba N1 C5 -7.1(7) . . . . ?
O2W Ba N1 C5 -38.1(10) 2 . . . ?
Ba Ba N1 C5 178.2(6) 2 . . . ?
O4 Ba N2 C8 102.3(8) . . . . ?
O1 Ba N2 C8 -81.1(7) . . . . ?
O3 Ba N2 C8 -11.9(7) . . . . ?
O2 Ba N2 C8 -176.1(7) . . . . ?
O4' Ba N2 C8 127.7(8) . . . . ?
O1W Ba N2 C8 106.7(7) 2 . . . ?
O1W Ba N2 C8 -11.3(8) . . . . ?
O2W Ba N2 C8 -153.9(8) . . . . ?
N1 Ba N2 C8 -123.5(7) . . . . ?
O2W Ba N2 C8 46.3(7) 2 . . . ?
Ba Ba N2 C8 52.0(8) 2 . . . ?
O4 Ba N2 C6' -108.7(11) . . . . ?
O1 Ba N2 C6' 67.9(10) . . . . ?
O3 Ba N2 C6' 137.1(11) . . . . ?
O2 Ba N2 C6' -27.2(10) . . . . ?
O4' Ba N2 C6' -83.3(11) . . . . ?
O1W Ba N2 C6' -104.3(10) 2 . . . ?
O1W Ba N2 C6' 137.7(10) . . . . ?
O2W Ba N2 C6' -4.9(14) . . . . ?
N1 Ba N2 C6' 25.5(10) . . . . ?
O2W Ba N2 C6' -164.8(10) 2 . . . ?
Ba Ba N2 C6' -159.0(10) 2 . . . ?
O4 Ba N2 C10 -17.7(8) . . . . ?
O1 Ba N2 C10 159.0(8) . . . . ?
O3 Ba N2 C10 -131.9(8) . . . . ?
O2 Ba N2 C10 63.9(8) . . . . ?
O4' Ba N2 C10 7.8(8) . . . . ?
O1W Ba N2 C10 -13.3(8) 2 . . . ?
O1W Ba N2 C10 -131.2(7) . . . . ?
O2W Ba N2 C10 86.1(10) . . . . ?
N1 Ba N2 C10 116.5(8) . . . . ?
O2W Ba N2 C10 -73.7(8) 2 . . . ?
Ba Ba N2 C10 -67.9(8) 2 . . . ?
O4 Ba N2 C6 -149.2(8) . . . . ?
O1 Ba N2 C6 27.5(8) . . . . ?
O3 Ba N2 C6 96.6(7) . . . . ?
O2 Ba N2 C6 -67.6(7) . . . . ?
O4' Ba N2 C6 -123.8(8) . . . . ?
O1W Ba N2 C6 -144.8(7) 2 . . . ?
O1W Ba N2 C6 97.3(7) . . . . ?
O2W Ba N2 C6 -45.4(11) . . . . ?
N1 Ba N2 C6 -15.0(7) . . . . ?
O2W Ba N2 C6 154.8(7) 2 . . . ?
Ba Ba N2 C6 160.5(7) 2 . . . ?
C4 N1 C2 C1' -122.8(11) . . . . ?
C5 N1 C2 C1' 122.5(11) . . . . ?
Ba N1 C2 C1' -1.9(13) . . . . ?
C4 N1 C2 C1 -83.0(12) . . . . ?
C5 N1 C2 C1 162.3(9) . . . . ?
Ba N1 C2 C1 37.9(12) . . . . ?
C2 N1 C4 C3' 155.0(11) . . . . ?
C5 N1 C4 C3' -89.8(13) . . . . ?
Ba N1 C4 C3' 32.4(14) . . . . ?
C2 N1 C4 C3 109.7(11) . . . . ?
C5 N1 C4 C3 -135.1(11) . . . . ?
Ba N1 C4 C3 -12.8(13) . . . . ?
C2 N1 C5 C6 -92.8(14) . . . . ?
C4 N1 C5 C6 151.8(12) . . . . ?
Ba N1 C5 C6 31.4(15) . . . . ?
C2 N1 C5 C6' -137.1(17) . . . . ?
C4 N1 C5 C6' 107.5(17) . . . . ?
Ba N1 C5 C6' -12.8(18) . . . . ?
C6' N2 C8 C7 -113.8(13) . . . . ?
C10 N2 C8 C7 151.6(10) . . . . ?
C6 N2 C8 C7 -89.8(13) . . . . ?
Ba N2 C8 C7 27.9(13) . . . . ?
C6' N2 C8 C7' -150.5(11) . . . . ?
C10 N2 C8 C7' 114.9(10) . . . . ?
C6 N2 C8 C7' -126.5(11) . . . . ?
Ba N2 C8 C7' -8.8(12) . . . . ?
C8 N2 C10 C9 -110.4(13) . . . . ?
C6' N2 C10 C9 121.7(17) . . . . ?
C6 N2 C10 C9 143.8(12) . . . . ?
Ba N2 C10 C9 13.8(15) . . . . ?
C8 N2 C10 C9' -110.5(13) . . . . ?
C6' N2 C10 C9' 121.6(17) . . . . ?
C6 N2 C10 C9' 143.7(13) . . . . ?
Ba N2 C10 C9' 13.7(15) . . . . ?
C8 N2 C10 C6' 127.9(13) . . . . ?
C6' N2 C10 C6' 0.0 . . . . ?
C6 N2 C10 C6' 22.1(12) . . . . ?
Ba N2 C10 C6' -107.9(12) . . . . ?
O5 C15 C16 C17 177.3(8) . . . . ?
C20 C15 C16 C17 -1.2(13) . . . . ?
O5 C15 C16 N3 -6.0(13) . . . . ?
C20 C15 C16 N3 175.5(8) . . . . ?
O6' N3 C16 C17 -159.0(13) . . . . ?
O6 N3 C16 C17 150.7(10) . . . . ?
O7 N3 C16 C17 -13.4(12) . . . . ?
O6' N3 C16 C15 24.1(16) . . . . ?
O6 N3 C16 C15 -26.2(13) . . . . ?
O7 N3 C16 C15 169.7(9) . . . . ?
C15 C16 C17 C18 1.3(13) . . . . ?
N3 C16 C17 C18 -175.5(8) . . . . ?
C16 C17 C18 C19 0.0(14) . . . . ?
C16 C17 C18 N4 179.1(8) . . . . ?
O9 N4 C18 C17 179.0(10) . . . . ?
O8 N4 C18 C17 -0.2(15) . . . . ?
O9 N4 C18 C19 -1.9(16) . . . . ?
O8 N4 C18 C19 178.9(10) . . . . ?
C17 C18 C19 C20 -1.5(16) . . . . ?
N4 C18 C19 C20 179.5(10) . . . . ?
C18 C19 C20 C15 1.6(18) . . . . ?
O5 C15 C20 C19 -178.8(10) . . . . ?
C16 C15 C20 C19 -0.3(15) . . . . ?
O10 C21 C22 C23 -178.3(10) . . . . ?
C26 C21 C22 C23 -0.1(15) . . . . ?
O10 C21 C22 N5 -0.9(15) . . . . ?
C26 C21 C22 N5 177.2(10) . . . . ?
O12' N5 C22 C23 -16.3(20) . . . . ?
O11' N5 C22 C23 165.6(21) . . . . ?
O11 N5 C22 C23 -151.8(14) . . . . ?
O12 N5 C22 C23 31.6(19) . . . . ?
O12' N5 C22 C21 166.2(16) . . . . ?
O11' N5 C22 C21 -11.9(25) . . . . ?
O11 N5 C22 C21 30.7(19) . . . . ?
O12 N5 C22 C21 -145.9(14) . . . . ?
C21 C22 C23 C24 -1.4(17) . . . . ?
N5 C22 C23 C24 -178.7(11) . . . . ?
C22 C23 C24 C25 1.4(17) . . . . ?
C22 C23 C24 N6 -179.7(10) . . . . ?
O13 N6 C24 C23 3.5(19) . . . . ?
O14 N6 C24 C23 -177.4(12) . . . . ?
O13 N6 C24 C25 -177.6(13) . . . . ?
O14 N6 C24 C25 1.5(18) . . . . ?
C23 C24 C25 C26 -0.1(17) . . . . ?
N6 C24 C25 C26 -178.9(10) . . . . ?
C24 C25 C26 C21 -1.5(17) . . . . ?
O10 C21 C26 C25 179.7(10) . . . . ?
C22 C21 C26 C25 1.5(15) . . . . ?
O1 Ba O4 C9 12.2(19) . . . . ?
O3 Ba O4 C9 74.4(11) . . . . ?
O2 Ba O4 C9 -73.7(11) . . . . ?
O4' Ba O4 C9 -61.5(9) . . . . ?
O1W Ba O4 C9 -152.7(12) 2 . . . ?
O1W Ba O4 C9 144.6(10) . . . . ?
O2W Ba O4 C9 -141.7(10) . . . . ?
N1 Ba O4 C9 -18.2(12) . . . . ?
N2 Ba O4 C9 23.2(10) . . . . ?
O2W Ba O4 C9 141.5(12) 2 . . . ?
Ba Ba O4 C9 177.6(11) 2 . . . ?
C1' O1 C1 C2 -63.8(6) . . . . ?
Ba O1 C1 C2 29.0(11) . . . . ?
C1' O1 C1 C11 62.9(7) . . . . ?
Ba O1 C1 C11 155.7(8) . . . . ?
N1 C2 C1 O1 -43.4(13) . . . . ?
C1' C2 C1 O1 63.2(7) . . . . ?
N1 C2 C1 C11 -168.2(11) . . . . ?
C1' C2 C1 C11 -61.6(7) . . . . ?
C1' C11 C1 O1 -62.1(7) . . . . ?
C1' C11 C1 C2 61.4(7) . . . . ?
C3' O2 C3 C4 61.9(7) . . . . ?
Ba O2 C3 C4 -61.1(9) . . . . ?
C3' O2 C3 C12 -61.2(7) . . . . ?
Ba O2 C3 C12 175.8(8) . . . . ?
N1 C4 C3 O2 48.0(13) . . . . ?
C3' C4 C3 O2 -61.3(7) . . . . ?
N1 C4 C3 C12 168.7(11) . . . . ?
C3' C4 C3 C12 59.3(7) . . . . ?
C3' C12 C3 O2 60.4(8) . . . . ?
C3' C12 C3 C4 -59.1(7) . . . . ?
C8 N2 C6 C5 156.6(12) . . . . ?
C6' N2 C6 C5 -54.8(13) . . . . ?
C10 N2 C6 C5 -92.3(14) . . . . ?
Ba N2 C6 C5 37.9(15) . . . . ?
N1 C5 C6 N2 -50.0(19) . . . . ?
C6' C5 C6 N2 54.0(19) . . . . ?
C7' O3 C7 C8 -65.8(7) . . . . ?
Ba O3 C7 C8 17.4(12) . . . . ?
C7' O3 C7 C13 65.8(7) . . . . ?
Ba O3 C7 C13 149.0(7) . . . . ?
N2 C8 C7 O3 -30.3(15) . . . . ?
C7' C8 C7 O3 65.8(8) . . . . ?
N2 C8 C7 C13 -160.1(11) . . . . ?
C7' C8 C7 C13 -64.0(7) . . . . ?
C7' C13 C7 O3 -65.5(8) . . . . ?
C7' C13 C7 C8 63.8(7) . . . . ?
Ba O4 C9 C10 -26.4(18) . . . . ?
Ba O4 C9 C14 163.4(9) . . . . ?
N2 C10 C9 O4 4.9(20) . . . . ?
C9' C10 C9 O4 93.1(1000) . . . . ?
C6' C10 C9 O4 62.9(21) . . . . ?
N2 C10 C9 C14 174.6(12) . . . . ?
C9' C10 C9 C14 -97.2(1000) . . . . ?
C6' C10 C9 C14 -127.4(15) . . . . ?
C9' C14 C9 O4 -92.3(1000) . . . . ?
C9' C14 C9 C10 98.2(1000) . . . . ?
O4 Ba O4' C9' 52.8(7) . . . . ?
O1 Ba O4' C9' -93.8(10) . . . . ?
O3 Ba O4' C9' 5.9(10) . . . . ?
O2 Ba O4' C9' -140.9(10) . . . . ?
O1W Ba O4' C9' 131.4(10) 2 . . . ?
O1W Ba O4' C9' 91.0(10) . . . . ?
O2W Ba O4' C9' 164.7(9) . . . . ?
N1 Ba O4' C9' -86.2(9) . . . . ?
N2 Ba O4' C9' -29.6(9) . . . . ?
O2W Ba O4' C9' 74.0(9) 2 . . . ?
Ba Ba O4' C9' 115.9(9) 2 . . . ?
C1 O1 C1' C2 64.1(6) . . . . ?
Ba O1 C1' C2 -48.8(11) . . . . ?
C1 O1 C1' C11 -63.4(7) . . . . ?
Ba O1 C1' C11 -176.3(7) . . . . ?
N1 C2 C1' O1 30.0(14) . . . . ?
C1 C2 C1' O1 -64.0(8) . . . . ?
N1 C2 C1' C11 155.8(11) . . . . ?
C1 C2 C1' C11 61.8(7) . . . . ?
C1 C11 C1' O1 63.0(8) . . . . ?
C1 C11 C1' C2 -61.5(7) . . . . ?
C3 O2 C3' C4 -62.2(7) . . . . ?
Ba O2 C3' C4 18.2(13) . . . . ?
C3 O2 C3' C12 61.4(7) . . . . ?
Ba O2 C3' C12 141.8(9) . . . . ?
N1 C4 C3' O2 -34.5(15) . . . . ?
C3 C4 C3' O2 62.1(8) . . . . ?
N1 C4 C3' C12 -155.9(12) . . . . ?
C3 C4 C3' C12 -59.3(7) . . . . ?
C3 C12 C3' O2 -61.2(8) . . . . ?
C3 C12 C3' C4 59.1(7) . . . . ?
C8 N2 C6' C5 97.2(21) . . . . ?
C10 N2 C6' C5 -157.5(21) . . . . ?
C6 N2 C6' C5 56.1(14) . . . . ?
Ba N2 C6' C5 -45.8(23) . . . . ?
C8 N2 C6' C10 -105.3(10) . . . . ?
C10 N2 C6' C10 0.000(1) . . . . ?
C6 N2 C6' C10 -146.4(15) . . . . ?
Ba N2 C6' C10 111.7(6) . . . . ?
N1 C5 C6' N2 43.1(28) . . . . ?
C6 C5 C6' N2 -56.7(20) . . . . ?
N1 C5 C6' C10 -5.3(61) . . . . ?
C6 C5 C6' C10 -105.2(56) . . . . ?
N2 C10 C6' N2 0.000(1) . . . . ?
C9 C10 C6' N2 -94.2(15) . . . . ?
C9' C10 C6' N2 -94.3(16) . . . . ?
N2 C10 C6' C5 61.6(48) . . . . ?
C9 C10 C6' C5 -32.6(60) . . . . ?
C9' C10 C6' C5 -32.6(60) . . . . ?
C7 O3 C7' C8 65.3(7) . . . . ?
Ba O3 C7' C8 -52.4(10) . . . . ?
C7 O3 C7' C13 -65.1(7) . . . . ?
Ba O3 C7' C13 177.2(7) . . . . ?
N2 C8 C7' O3 38.6(13) . . . . ?
C7 C8 C7' O3 -64.7(8) . . . . ?
N2 C8 C7' C13 166.9(11) . . . . ?
C7 C8 C7' C13 63.6(7) . . . . ?
C7 C13 C7' O3 64.4(8) . . . . ?
C7 C13 C7' C8 -63.5(7) . . . . ?
Ba O4' C9' C10 50.5(14) . . . . ?
Ba O4' C9' C14 -162.6(9) . . . . ?
N2 C10 C9' O4' -42.5(19) . . . . ?
C9 C10 C9' O4' -134.4(1000) . . . . ?
C6' C10 C9' O4' 15.5(21) . . . . ?
N2 C10 C9' C14 174.5(13) . . . . ?
C9 C10 C9' C14 82.7(1000) . . . . ?
C6' C10 C9' C14 -127.5(15) . . . . ?
C9 C14 C9' O4' 135.1(1000) . . . . ?
C9 C14 C9' C10 -81.7(1000) . . . . ?
