#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309148.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_4309148
loop_
_publ_author_name
'Issam Kobrsi'
'John E. Knox'
'Mary Jane Heeg'
'H. Bernhard Schlegel'
'Charles H. Winter'
_publ_section_title
;
Weak Carbon-Hydrogen-Nitrogen Interactions Affect the Heterocyclic
Ligand Bonding Modes in Barium Complexes Containing η2-Tetrazolato and
η2-Pentazolato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4894
_journal_page_last               4896
_journal_paper_doi               10.1021/ic048171i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H36 Ba N10 O6'
_chemical_formula_weight         625.91
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.916(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3476(7)
_cell_length_b                   14.6417(12)
_cell_length_c                   10.9130(9)
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      2.7
_cell_volume                     1294.67(19)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27874
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.85
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multifaceted
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3272
_reflns_number_total             4121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048171isi20041227_014454.cif
_cod_data_source_block           bass
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309148
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.01001(5) Uani 1 2 d S . .
O1 O -0.31956(12) 0.05109(7) -0.12505(10) 0.0237(2) Uani 1 1 d . . .
C1 C -0.33541(19) 0.13216(11) -0.20060(15) 0.0253(3) Uani 1 1 d . . .
C2 C -0.22946(18) 0.20543(11) -0.12694(15) 0.0239(3) Uani 1 1 d . . .
O2 O -0.05995(11) 0.17815(6) -0.10422(8) 0.0174(2) Uani 1 1 d . . .
C3 C 0.0477(2) 0.24485(11) -0.03086(14) 0.0232(3) Uani 1 1 d . . .
C4 C 0.2229(2) 0.21303(11) -0.00936(16) 0.0236(3) Uani 1 1 d . . .
O3 O 0.24475(13) 0.13232(7) 0.06823(9) 0.0226(2) Uani 1 1 d . . .
C5 C 0.4110(2) 0.10067(15) 0.0969(2) 0.0391(5) Uani 1 1 d . . .
C6 C 0.4249(3) 0.02149(18) 0.1868(3) 0.0435(6) Uani 1 1 d . . .
N1 N -0.09646(17) 0.02430(10) 0.22371(12) 0.0173(2) Uani 1 1 d . A .
N2 N -0.09904(19) 0.11192(9) 0.18226(13) 0.0323(3) Uani 1 1 d . . .
N3 N -0.1611(2) 0.16595(9) 0.25423(13) 0.0353(4) Uani 1 1 d . . .
N4 N -0.20279(16) 0.11574(9) 0.34614(11) 0.0188(3) Uani 1 1 d . A .
C7 C -0.16065(16) 0.03075(12) 0.32387(13) 0.0137(2) Uani 1 1 d . . .
N5 N -0.2165(3) -0.0456(2) 0.3749(3) 0.0132(6) Uani 0.50 1 d P A 1
N5' N -0.1472(4) -0.0393(2) 0.4152(3) 0.0171(6) Uani 0.50 1 d P A 2
C8 C -0.1218(2) -0.13092(11) 0.37592(15) 0.0203(3) Uani 1 1 d . . .
C9 C -0.2594(2) -0.03066(13) 0.49800(15) 0.0239(3) Uani 1 1 d . . .
H1A H -0.305(2) 0.1199(12) -0.2825(17) 0.035(5) Uiso 1 1 d . . .
H1B H -0.446(2) 0.1505(12) -0.2221(16) 0.029(5) Uiso 1 1 d . . .
H2A H -0.258(2) 0.2181(12) -0.0450(16) 0.013(4) Uiso 1 1 d . . .
H2B H -0.247(2) 0.2625(12) -0.1718(16) 0.032(5) Uiso 1 1 d . . .
H3A H 0.020(2) 0.2535(14) 0.0545(18) 0.022(5) Uiso 1 1 d . . .
H3B H 0.0331(19) 0.3049(12) -0.0772(15) 0.022(4) Uiso 1 1 d . . .
H4A H 0.2558(19) 0.1984(12) -0.0920(16) 0.029(4) Uiso 1 1 d . . .
H4B H 0.289(2) 0.2585(13) 0.0337(18) 0.037(6) Uiso 1 1 d . . .
H5A H 0.438(3) 0.0865(15) 0.020(2) 0.047(6) Uiso 1 1 d . . .
H5B H 0.487(3) 0.1490(16) 0.127(2) 0.059(6) Uiso 1 1 d . . .
H6A H 0.533(5) -0.0016(12) 0.211(5) 0.062(14) Uiso 1 1 d . . .
H6B H 0.385(3) 0.042(2) 0.264(3) 0.072(8) Uiso 1 1 d . . .
H8A H -0.061(2) -0.1304(12) 0.3096(18) 0.034(5) Uiso 1 1 d . . .
H8B H -0.041(3) -0.1518(16) 0.453(3) 0.056(6) Uiso 1 1 d . . .
H8C H -0.205(2) -0.1797(14) 0.3545(18) 0.046(6) Uiso 1 1 d . . .
H9A H -0.1785 -0.0613 0.5646 0.050 Uiso 1 1 d . . .
H9B H -0.3697 -0.0552 0.4937 0.050 Uiso 1 1 d . . .
H9C H -0.2588 0.0352 0.5153 0.050 Uiso 1 1 d . . .
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
N1 Ba1 N1 180.00(5) . 3 ?
N1 Ba1 O3 88.56(4) . 3 ?
N1 Ba1 O3 91.44(4) 3 3 ?
N1 Ba1 O3 91.44(4) . . ?
N1 Ba1 O3 88.56(4) 3 . ?
O3 Ba1 O3 180.00(5) 3 . ?
N1 Ba1 O1 87.15(4) . . ?
N1 Ba1 O1 92.85(4) 3 . ?
O3 Ba1 O1 60.13(3) 3 . ?
O3 Ba1 O1 119.87(3) . . ?
N1 Ba1 O1 92.85(4) . 3 ?
N1 Ba1 O1 87.15(4) 3 3 ?
O3 Ba1 O1 119.87(3) 3 3 ?
O3 Ba1 O1 60.13(3) . 3 ?
O1 Ba1 O1 180.00(4) . 3 ?
N1 Ba1 O2 79.97(3) . 3 ?
N1 Ba1 O2 100.03(3) 3 3 ?
O3 Ba1 O2 61.02(3) 3 3 ?
O3 Ba1 O2 118.98(3) . 3 ?
O1 Ba1 O2 119.83(3) . 3 ?
O1 Ba1 O2 60.17(3) 3 3 ?
N1 Ba1 O2 100.03(3) . . ?
N1 Ba1 O2 79.97(3) 3 . ?
O3 Ba1 O2 118.98(3) 3 . ?
O3 Ba1 O2 61.02(3) . . ?
O1 Ba1 O2 60.17(3) . . ?
O1 Ba1 O2 119.83(3) 3 . ?
O2 Ba1 O2 180.00(4) 3 . ?
N1 Ba1 N2 152.06(4) . 3 ?
N1 Ba1 N2 27.94(4) 3 3 ?
O3 Ba1 N2 74.37(4) 3 3 ?
O3 Ba1 N2 105.63(4) . 3 ?
O1 Ba1 N2 102.51(4) . 3 ?
O1 Ba1 N2 77.49(4) 3 3 ?
O2 Ba1 N2 72.46(3) 3 3 ?
O2 Ba1 N2 107.54(3) . 3 ?
N1 Ba1 N2 27.94(4) . . ?
N1 Ba1 N2 152.06(4) 3 . ?
O3 Ba1 N2 105.63(4) 3 . ?
O3 Ba1 N2 74.37(4) . . ?
O1 Ba1 N2 77.49(4) . . ?
O1 Ba1 N2 102.51(4) 3 . ?
O2 Ba1 N2 107.54(3) 3 . ?
O2 Ba1 N2 72.46(3) . . ?
N2 Ba1 N2 180.00(6) 3 . ?
C1 O1 C6 112.37(14) . 3 ?
C1 O1 Ba1 116.65(8) . . ?
C6 O1 Ba1 115.82(12) 3 . ?
O1 C1 C2 108.91(13) . . ?
O2 C2 C1 108.94(12) . . ?
C2 O2 C3 111.53(11) . . ?
C2 O2 Ba1 113.37(8) . . ?
C3 O2 Ba1 112.04(8) . . ?
O2 C3 C4 109.44(13) . . ?
O3 C4 C3 109.16(12) . . ?
C5 O3 C4 112.03(11) . . ?
C5 O3 Ba1 116.47(10) . . ?
C4 O3 Ba1 115.66(9) . . ?
O3 C5 C6 108.16(16) . . ?
O1 C6 C5 108.70(18) 3 . ?
C7 N1 N2 103.24(13) . . ?
C7 N1 Ba1 172.71(11) . . ?
N2 N1 Ba1 79.20(7) . . ?
N3 N2 N1 110.39(11) . . ?
N3 N2 Ba1 172.61(13) . . ?
N1 N2 Ba1 72.86(7) . . ?
N2 N3 N4 109.04(12) . . ?
C7 N4 N3 104.23(11) . . ?
N4 C7 N1 113.10(14) . . ?
N4 C7 N5 123.67(17) . . ?
N1 C7 N5 121.04(19) . . ?
N4 C7 N5' 121.90(18) . . ?
N1 C7 N5' 123.18(19) . . ?
N5 C7 N5' 26.58(12) . . ?
C7 N5 C8 117.2(2) . . ?
C7 N5 C9 115.1(2) . . ?
C8 N5 C9 111.2(2) . . ?
C7 N5' C8 117.2(2) . . ?
C7 N5' C9 114.8(2) . . ?
C8 N5' C9 115.4(2) . . ?
N5' C8 N5 25.46(11) . . ?
N5' C9 N5 25.23(11) . . ?
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
Ba1 N1 2.7714(12) . ?
Ba1 N1 2.7714(12) 3 ?
Ba1 O3 2.7840(10) 3 ?
Ba1 O3 2.7840(10) . ?
Ba1 O1 2.7905(10) . ?
Ba1 O1 2.7905(10) 3 ?
Ba1 O2 2.8415(10) 3 ?
Ba1 O2 2.8415(10) . ?
Ba1 N2 2.8488(12) 3 ?
Ba1 N2 2.8488(12) . ?
O1 C1 1.4331(18) . ?
O1 C6 1.439(3) 3 ?
C1 C2 1.496(2) . ?
C2 O2 1.4333(17) . ?
O2 C3 1.4341(19) . ?
C3 C4 1.498(2) . ?
C4 O3 1.4395(19) . ?
O3 C5 1.425(2) . ?
C5 C6 1.505(3) . ?
C6 O1 1.439(3) 3 ?
N1 C7 1.3314(17) . ?
N1 N2 1.3588(19) . ?
N2 N3 1.3063(17) . ?
N3 N4 1.3549(17) . ?
N4 C7 1.331(2) . ?
C7 N5 1.379(4) . ?
C7 N5' 1.416(4) . ?
N5 C8 1.477(4) . ?
N5 C9 1.488(3) . ?
N5' C8 1.439(4) . ?
N5' C9 1.455(3) . ?
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
N1 Ba1 O1 C1 117.82(10) . . . . ?
N1 Ba1 O1 C1 -62.18(10) 3 . . . ?
O3 Ba1 O1 C1 -152.20(11) 3 . . . ?
O3 Ba1 O1 C1 27.80(11) . . . . ?
O1 Ba1 O1 C1 -21(100) 3 . . . ?
O2 Ba1 O1 C1 -165.46(10) 3 . . . ?
O2 Ba1 O1 C1 14.54(10) . . . . ?
N2 Ba1 O1 C1 -88.67(10) 3 . . . ?
N2 Ba1 O1 C1 91.33(10) . . . . ?
N1 Ba1 O1 C6 -106.47(14) . . . 3 ?
N1 Ba1 O1 C6 73.53(14) 3 . . 3 ?
O3 Ba1 O1 C6 -16.50(14) 3 . . 3 ?
O3 Ba1 O1 C6 163.50(14) . . . 3 ?
O1 Ba1 O1 C6 115(100) 3 . . 3 ?
O2 Ba1 O1 C6 -29.75(15) 3 . . 3 ?
O2 Ba1 O1 C6 150.25(15) . . . 3 ?
N2 Ba1 O1 C6 47.03(14) 3 . . 3 ?
N2 Ba1 O1 C6 -132.97(14) . . . 3 ?
C6 O1 C1 C2 176.89(18) 3 . . . ?
Ba1 O1 C1 C2 -45.94(14) . . . . ?
O1 C1 C2 O2 64.42(15) . . . . ?
C1 C2 O2 C3 -178.48(11) . . . . ?
C1 C2 O2 Ba1 -50.90(13) . . . . ?
N1 Ba1 O2 C2 -61.14(9) . . . . ?
N1 Ba1 O2 C2 118.86(9) 3 . . . ?
O3 Ba1 O2 C2 32.81(9) 3 . . . ?
O3 Ba1 O2 C2 -147.19(9) . . . . ?
O1 Ba1 O2 C2 19.68(9) . . . . ?
O1 Ba1 O2 C2 -160.32(9) 3 . . . ?
O2 Ba1 O2 C2 -102(69) 3 . . . ?
N2 Ba1 O2 C2 114.30(9) 3 . . . ?
N2 Ba1 O2 C2 -65.70(9) . . . . ?
N1 Ba1 O2 C3 66.18(8) . . . . ?
N1 Ba1 O2 C3 -113.82(8) 3 . . . ?
O3 Ba1 O2 C3 160.13(8) 3 . . . ?
O3 Ba1 O2 C3 -19.87(8) . . . . ?
O1 Ba1 O2 C3 146.99(9) . . . . ?
O1 Ba1 O2 C3 -33.01(9) 3 . . . ?
O2 Ba1 O2 C3 25(69) 3 . . . ?
N2 Ba1 O2 C3 -118.39(8) 3 . . . ?
N2 Ba1 O2 C3 61.61(8) . . . . ?
C2 O2 C3 C4 179.78(11) . . . . ?
Ba1 O2 C3 C4 51.49(12) . . . . ?
O2 C3 C4 O3 -65.73(15) . . . . ?
C3 C4 O3 C5 -177.46(15) . . . . ?
C3 C4 O3 Ba1 45.83(15) . . . . ?
N1 Ba1 O3 C5 110.35(12) . . . . ?
N1 Ba1 O3 C5 -69.65(12) 3 . . . ?
O3 Ba1 O3 C5 -150(4) 3 . . . ?
O1 Ba1 O3 C5 -162.11(11) . . . . ?
O1 Ba1 O3 C5 17.89(11) 3 . . . ?
O2 Ba1 O3 C5 31.04(12) 3 . . . ?
O2 Ba1 O3 C5 -148.96(12) . . . . ?
N2 Ba1 O3 C5 -47.27(12) 3 . . . ?
N2 Ba1 O3 C5 132.73(12) . . . . ?
N1 Ba1 O3 C4 -114.90(10) . . . . ?
N1 Ba1 O3 C4 65.10(10) 3 . . . ?
O3 Ba1 O3 C4 -15(4) 3 . . . ?
O1 Ba1 O3 C4 -27.36(10) . . . . ?
O1 Ba1 O3 C4 152.64(10) 3 . . . ?
O2 Ba1 O3 C4 165.78(9) 3 . . . ?
O2 Ba1 O3 C4 -14.22(9) . . . . ?
N2 Ba1 O3 C4 87.48(10) 3 . . . ?
N2 Ba1 O3 C4 -92.52(10) . . . . ?
C4 O3 C5 C6 175.22(18) . . . . ?
Ba1 O3 C5 C6 -48.5(2) . . . . ?
O3 C5 C6 O1 62.5(3) . . . 3 ?
N1 Ba1 N1 C7 108(85) 3 . . . ?
O3 Ba1 N1 C7 -18.2(9) 3 . . . ?
O3 Ba1 N1 C7 161.8(9) . . . . ?
O1 Ba1 N1 C7 41.9(9) . . . . ?
O1 Ba1 N1 C7 -138.1(9) 3 . . . ?
O2 Ba1 N1 C7 -79.0(9) 3 . . . ?
O2 Ba1 N1 C7 101.0(9) . . . . ?
N2 Ba1 N1 C7 -69.7(9) 3 . . . ?
N2 Ba1 N1 C7 110.3(9) . . . . ?
N1 Ba1 N1 N2 -2(85) 3 . . . ?
O3 Ba1 N1 N2 -128.51(9) 3 . . . ?
O3 Ba1 N1 N2 51.49(9) . . . . ?
O1 Ba1 N1 N2 -68.35(9) . . . . ?
O1 Ba1 N1 N2 111.65(9) 3 . . . ?
O2 Ba1 N1 N2 170.68(10) 3 . . . ?
O2 Ba1 N1 N2 -9.32(10) . . . . ?
N2 Ba1 N1 N2 180.0 3 . . . ?
C7 N1 N2 N3 0.01(19) . . . . ?
Ba1 N1 N2 N3 172.98(14) . . . . ?
C7 N1 N2 Ba1 -172.97(11) . . . . ?
N1 Ba1 N2 N3 -117.2(9) . . . . ?
N1 Ba1 N2 N3 62.8(9) 3 . . . ?
O3 Ba1 N2 N3 -62.9(8) 3 . . . ?
O3 Ba1 N2 N3 117.1(8) . . . . ?
O1 Ba1 N2 N3 -9.1(8) . . . . ?
O1 Ba1 N2 N3 170.9(8) 3 . . . ?
O2 Ba1 N2 N3 -126.8(8) 3 . . . ?
O2 Ba1 N2 N3 53.2(8) . . . . ?
N2 Ba1 N2 N3 46(100) 3 . . . ?
N1 Ba1 N2 N1 180.0 3 . . . ?
O3 Ba1 N2 N1 54.32(10) 3 . . . ?
O3 Ba1 N2 N1 -125.68(10) . . . . ?
O1 Ba1 N2 N1 108.03(9) . . . . ?
O1 Ba1 N2 N1 -71.97(9) 3 . . . ?
O2 Ba1 N2 N1 -9.63(10) 3 . . . ?
O2 Ba1 N2 N1 170.37(10) . . . . ?
N2 Ba1 N2 N1 163(100) 3 . . . ?
N1 N2 N3 N4 -0.3(2) . . . . ?
Ba1 N2 N3 N4 114.6(8) . . . . ?
N2 N3 N4 C7 0.44(18) . . . . ?
N3 N4 C7 N1 -0.45(17) . . . . ?
N3 N4 C7 N5 -163.72(19) . . . . ?
N3 N4 C7 N5' 164.61(19) . . . . ?
N2 N1 C7 N4 0.28(18) . . . . ?
Ba1 N1 C7 N4 -108.5(9) . . . . ?
N2 N1 C7 N5 164.04(19) . . . . ?
Ba1 N1 C7 N5 55.2(10) . . . . ?
N2 N1 C7 N5' -164.6(2) . . . . ?
Ba1 N1 C7 N5' 86.6(9) . . . . ?
N4 C7 N5 C8 -161.09(17) . . . . ?
N1 C7 N5 C8 36.9(3) . . . . ?
N5' C7 N5 C8 -66.1(4) . . . . ?
N4 C7 N5 C9 -27.5(3) . . . . ?
N1 C7 N5 C9 170.50(17) . . . . ?
N5' C7 N5 C9 67.5(4) . . . . ?
N4 C7 N5' C8 172.23(17) . . . . ?
N1 C7 N5' C8 -24.2(3) . . . . ?
N5 C7 N5' C8 69.8(5) . . . . ?
N4 C7 N5' C9 31.8(3) . . . . ?
N1 C7 N5' C9 -164.64(19) . . . . ?
N5 C7 N5' C9 -70.6(5) . . . . ?
C7 N5' C8 N5 -65.8(4) . . . . ?
C9 N5' C8 N5 74.4(5) . . . . ?
C7 N5 C8 N5' 69.4(4) . . . . ?
C9 N5 C8 N5' -65.8(4) . . . . ?
C7 N5' C9 N5 66.6(5) . . . . ?
C8 N5' C9 N5 -74.6(5) . . . . ?
C7 N5 C9 N5' -70.7(5) . . . . ?
C8 N5 C9 N5' 65.5(5) . . . . ?
