#------------------------------------------------------------------------------
#$Date: 2017-06-15 05:59:54 +0200 (jue 15 de jun de 2017) $
#$Revision: 197840 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/63/7056344.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_7056344
loop_
_publ_author_name
'Safin, Damir A.'
'Railliet, Antoine P.'
'Robeyns, Koen'
'Mitoraj, Mariusz P.'
'Kubisiak, Piotr'
'Sagan, Filip'
'Garcia, Yann'
_publ_section_title
;
 Complexes and salts of the nitrogen-rich triazole--tetrazole hybrid
 ligand with alkali and alkaline earth metal cations: experimental and
 theoretical findings
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ01391D
_journal_year                    2017
_chemical_formula_moiety         'C12 H26 Ba2 N28 O9'
_chemical_formula_sum            'C12 H26 Ba2 N28 O9'
_chemical_formula_weight         981.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-21 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5542(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.57661(7)
_cell_length_b                   10.74411(11)
_cell_length_c                   22.3441(3)
_cell_measurement_reflns_used    8077
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.3024
_cell_measurement_theta_min      3.0943
_cell_volume                     1577.26(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 1.5° '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_source         'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10053
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0295P)²+3.7682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2714
_reflns_number_total             2764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01391d2.cif
_cod_data_source_block           safin352
_cod_original_cell_volume        1577.27(3)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7056344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ba1 Ba 0.2500 0.39289(2) 0.7500 0.01149(8) Uani 1 2 d S
Ba2B Ba -0.29117(5) 0.08289(3) 0.74833(3) 0.01233(15) Uani 0.50 1 d P
O3 O -0.1206(4) 0.3091(2) 0.69233(10) 0.0232(5) Uani 1 1 d G
H3A H -0.1970 0.3691 0.6942 0.035 Uiso 1 1 d G
H3B H -0.1015 0.3017 0.6565 0.035 Uiso 1 1 d G
O4 O 0.2500 0.1321(3) 0.7500 0.0169(7) Uani 1 2 d SG
H4 H 0.2393 0.0906 0.7192 0.025 Uiso 1 1 d G
O5 O -0.0199(4) 0.0177(2) 0.65761(11) 0.0275(6) Uani 1 1 d G
H5A H 0.0087 -0.0551 0.6510 0.041 Uiso 1 1 d G
H5B H -0.0243 0.0505 0.6244 0.041 Uiso 1 1 d G
O6 O -0.4974(5) -0.1109(3) 0.71926(13) 0.0406(8) Uani 1 1 d G
H6A H -0.5626 -0.1598 0.7390 0.061 Uiso 1 1 d G
H6B H -0.4998 -0.1416 0.6856 0.061 Uiso 1 1 d G
O7 O 0.5848(4) 0.5317(4) 0.70755(13) 0.0498(9) Uani 1 1 d G
H7A H 0.6212 0.5794 0.7346 0.075 Uiso 1 1 d GD
H7B H 0.6029 0.5710 0.6768 0.075 Uiso 1 1 d G
N11 N 0.1060(4) 0.5766(3) 0.66663(13) 0.0201(6) Uani 1 1 d .
N12 N 0.0755(5) 0.6921(3) 0.68337(13) 0.0219(6) Uani 1 1 d .
N13 N 0.0619(4) 0.7662(3) 0.63497(12) 0.0196(6) Uani 1 1 d .
C14 C 0.0855(5) 0.6879(3) 0.59030(14) 0.0149(6) Uani 1 1 d .
N15 N 0.1126(4) 0.5706(3) 0.60615(12) 0.0179(6) Uani 1 1 d .
N16 N 0.0810(4) 0.7271(2) 0.52977(12) 0.0169(6) Uani 1 1 d .
C17 C 0.0389(5) 0.8439(3) 0.50954(15) 0.0205(7) Uani 1 1 d .
H17 H 0.0102 0.9131 0.5342 0.025 Uiso 1 1 calc R
N18 N 0.0435(5) 0.8473(3) 0.45134(13) 0.0240(7) Uani 1 1 d .
N19 N 0.0901(5) 0.7280(3) 0.43210(13) 0.0238(7) Uani 1 1 d .
C20 C 0.1132(5) 0.6585(3) 0.47969(15) 0.0209(7) Uani 1 1 d .
H20 H 0.1474 0.5726 0.4795 0.025 Uiso 1 1 calc R
N21 N 0.4222(6) 0.2847(3) 0.64425(14) 0.0324(8) Uani 1 1 d .
C22 C 0.3972(6) 0.3298(3) 0.59063(16) 0.0268(8) Uani 1 1 d .
H22 H 0.3606 0.4134 0.5816 0.032 Uiso 1 1 calc R
N23 N 0.4309(4) 0.2403(3) 0.54925(12) 0.0171(6) Uani 1 1 d .
C24 C 0.4805(5) 0.1365(3) 0.58205(15) 0.0198(7) Uani 1 1 d .
H24 H 0.5123 0.0578 0.5655 0.024 Uiso 1 1 calc R
N25 N 0.4780(5) 0.1603(3) 0.63857(13) 0.0264(7) Uani 1 1 d .
C26 C 0.4248(5) 0.2553(3) 0.48655(14) 0.0157(7) Uani 1 1 d .
N27 N 0.3900(4) 0.3640(3) 0.45989(12) 0.0191(6) Uani 1 1 d .
N28 N 0.4035(4) 0.3353(3) 0.40126(13) 0.0212(6) Uani 1 1 d .
N29 N 0.4436(4) 0.2166(3) 0.39532(13) 0.0225(6) Uani 1 1 d .
N30 N 0.4579(4) 0.1613(3) 0.44967(12) 0.0207(6) Uani 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
O4 Ba1 N11 133.89(6) . .
O4 Ba1 N11 133.89(6) . 2_556
N11 Ba1 N11 92.21(12) . 2_556
O4 Ba1 O3 71.6 . .
N11 Ba1 O3 70.76(8) . .
N11 Ba1 O3 140.11(8) 2_556 .
O4 Ba1 O3 71.6 . 2_556
N11 Ba1 O3 140.11(8) . 2_556
N11 Ba1 O3 70.76(7) 2_556 2_556
O3 Ba1 O3 143.19(10) . 2_556
O4 Ba1 O7 121.48(8) . 2_556
N11 Ba1 O7 67.44(10) . 2_556
N11 Ba1 O7 70.10(8) 2_556 2_556
O3 Ba1 O7 70.06(8) . 2_556
O3 Ba1 O7 132.13(7) 2_556 2_556
O4 Ba1 O7 121.48(8) . .
N11 Ba1 O7 70.10(8) . .
N11 Ba1 O7 67.44(10) 2_556 .
O3 Ba1 O7 132.13(7) . .
O3 Ba1 O7 70.06(8) 2_556 .
O7 Ba1 O7 117.04(15) 2_556 .
O4 Ba1 N21 66.43(6) . .
N11 Ba1 N21 82.87(8) . .
N11 Ba1 N21 132.73(10) 2_556 .
O3 Ba1 N21 82.10(9) . .
O3 Ba1 N21 83.39(8) 2_556 .
O7 Ba1 N21 144.34(9) 2_556 .
O7 Ba1 N21 66.74(11) . .
O4 Ba1 N21 66.44(7) . 2_556
N11 Ba1 N21 132.73(10) . 2_556
N11 Ba1 N21 82.87(9) 2_556 2_556
O3 Ba1 N21 83.39(8) . 2_556
O3 Ba1 N21 82.10(9) 2_556 2_556
O7 Ba1 N21 66.74(11) 2_556 2_556
O7 Ba1 N21 144.34(9) . 2_556
N21 Ba1 N21 132.87(13) . 2_556
O4 Ba1 Ba2B 42.194(5) . 2_456
N11 Ba1 Ba2B 108.37(6) . 2_456
N11 Ba1 Ba2B 135.40(6) 2_556 2_456
O3 Ba1 Ba2B 37.75(5) . 2_456
O3 Ba1 Ba2B 108.83(5) 2_556 2_456
O7 Ba1 Ba2B 81.75(7) 2_556 2_456
O7 Ba1 Ba2B 156.53(8) . 2_456
N21 Ba1 Ba2B 89.80(8) . 2_456
N21 Ba1 Ba2B 53.93(6) 2_556 2_456
O4 Ba1 Ba2B 42.194(5) . 1_655
N11 Ba1 Ba2B 135.41(6) . 1_655
N11 Ba1 Ba2B 108.37(6) 2_556 1_655
O3 Ba1 Ba2B 108.83(5) . 1_655
O3 Ba1 Ba2B 37.75(5) 2_556 1_655
O7 Ba1 Ba2B 156.53(8) 2_556 1_655
O7 Ba1 Ba2B 81.75(7) . 1_655
N21 Ba1 Ba2B 53.93(6) . 1_655
N21 Ba1 Ba2B 89.80(7) 2_556 1_655
Ba2B Ba1 Ba2B 84.388(10) 2_456 1_655
Ba2B Ba2B O6 123.36(9) 2_456 .
Ba2B Ba2B O5 113.61(17) 2_456 2_456
O6 Ba2B O5 73.56(9) . 2_456
Ba2B Ba2B O3 99.16(10) 2_456 2_456
O6 Ba2B O3 134.36(9) . 2_456
O5 Ba2B O3 74.73(8) 2_456 2_456
Ba2B Ba2B O5 56.31(15) 2_456 .
O6 Ba2B O5 87.76(9) . .
O5 Ba2B O5 148.37(10) 2_456 .
O3 Ba2B O5 133.65(8) 2_456 .
Ba2B Ba2B O6 47.60(8) 2_456 2_456
O6 Ba2B O6 79.14(15) . 2_456
O5 Ba2B O6 86.29(9) 2_456 2_456
O3 Ba2B O6 130.20(8) 2_456 2_456
O5 Ba2B O6 64.89(8) . 2_456
Ba2B Ba2B N25 125.99(17) 2_456 1_455
O6 Ba2B N25 76.72(10) . 1_455
O5 Ba2B N25 120.32(9) 2_456 1_455
O3 Ba2B N25 92.21(8) 2_456 1_455
O5 Ba2B N25 78.03(8) . 1_455
O6 Ba2B N25 136.13(9) 2_456 1_455
Ba2B Ba2B O3 70.46(9) 2_456 .
O6 Ba2B O3 139.91(9) . .
O5 Ba2B O3 140.06(8) 2_456 .
O3 Ba2B O3 65.56(10) 2_456 .
O5 Ba2B O3 68.99(7) . .
O6 Ba2B O3 116.00(8) 2_456 .
N25 Ba2B O3 67.00(8) 1_455 .
Ba2B Ba2B O4 166.90(12) 2_456 1_455
O6 Ba2B O4 68.38(9) . 1_455
O5 Ba2B O4 61.82(7) 2_456 1_455
O3 Ba2B O4 67.98(7) 2_456 1_455
O5 Ba2B O4 134.39(6) . 1_455
O6 Ba2B O4 139.26(9) 2_456 1_455
N25 Ba2B O4 59.37(6) 1_455 1_455
O3 Ba2B O4 104.72(7) . 1_455
Ba2B Ba2B N25 46.34(15) 2_456 2_556
O6 Ba2B N25 135.07(9) . 2_556
O5 Ba2B N25 75.61(8) 2_456 2_556
O3 Ba2B N25 63.88(7) 2_456 2_556
O5 Ba2B N25 102.60(8) . 2_556
O6 Ba2B N25 66.94(9) 2_456 2_556
N25 Ba2B N25 148.04(12) 1_455 2_556
O3 Ba2B N25 83.21(7) . 2_556
O4 Ba2B N25 121.94(6) 1_455 2_556
Ba2B Ba2B Ba1 131.62(2) 2_456 1_455
O6 Ba2B Ba1 104.90(8) . 1_455
O5 Ba2B Ba1 81.19(6) 2_456 1_455
O3 Ba2B Ba1 37.92(5) 2_456 1_455
O5 Ba2B Ba1 129.07(5) . 1_455
O6 Ba2B Ba1 165.01(6) 2_456 1_455
N25 Ba2B Ba1 58.44(6) 1_455 1_455
O3 Ba2B Ba1 70.38(5) . 1_455
O4 Ba2B Ba1 37.87(6) 1_455 1_455
N25 Ba2B Ba1 101.74(6) 2_556 1_455
Ba2B O3 Ba1 104.33(7) 2_456 .
Ba1 O3 Ba2B 113.49(7) . .
Ba2B O3 H3A 120.7 2_456 .
Ba1 O3 H3A 104.0 . .
Ba2B O3 H3A 112.2 . .
Ba2B O3 H3B 114.6 2_456 .
Ba1 O3 H3B 107.9 . .
Ba2B O3 H3B 114.1 . .
H3A O3 H3B 104.3 . .
Ba1 O4 Ba2B 99.93(6) . 2_456
Ba1 O4 Ba2B 99.93(6) . 1_655
Ba2B O4 Ba2B 160.14(12) 2_456 1_655
Ba1 O4 H4 122.9 . .
Ba2B O4 H4 82.5 2_456 .
Ba2B O4 H4 86.8 1_655 .
Ba2B O5 H5A 121.8 2_456 .
Ba2B O5 H5A 121.2 . .
Ba2B O5 H5B 128.3 2_456 .
Ba2B O5 H5B 122.7 . .
H5A O5 H5B 104.3 . .
Ba2B O6 H6A 132.1 . .
Ba2B O6 H6A 132.9 2_456 .
Ba2B O6 H6B 123.3 . .
Ba2B O6 H6B 120.3 2_456 .
H6A O6 H6B 104.3 . .
Ba1 O7 H7A 106.6 . .
Ba1 O7 H7B 133.6 . .
H7A O7 H7B 104.3 . .
N12 N11 N15 109.9(3) . .
N12 N11 Ba1 121.3(2) . .
N15 N11 Ba1 126.5(2) . .
N11 N12 N13 109.6(3) . .
C14 N13 N12 103.1(3) . .
N15 C14 N13 115.1(3) . .
N15 C14 N16 122.5(3) . .
N13 C14 N16 122.3(3) . .
C14 N15 N11 102.3(3) . .
C17 N16 C20 105.2(3) . .
C17 N16 C14 126.0(3) . .
C20 N16 C14 128.7(3) . .
N18 C17 N16 110.1(3) . .
N18 C17 H17 124.9 . .
N16 C17 H17 124.9 . .
C17 N18 N19 107.4(3) . .
C20 N19 N18 107.2(3) . .
N19 C20 N16 110.1(3) . .
N19 C20 H20 125.0 . .
N16 C20 H20 125.0 . .
C22 N21 N25 107.3(3) . .
C22 N21 Ba1 124.3(2) . .
N25 N21 Ba1 124.8(2) . .
N21 C22 N23 110.3(3) . .
N21 C22 H22 124.9 . .
N23 C22 H22 124.9 . .
C22 N23 C24 104.7(3) . .
C22 N23 C26 126.7(3) . .
C24 N23 C26 128.5(3) . .
N25 C24 N23 110.5(3) . .
N25 C24 H24 124.7 . .
N23 C24 H24 124.7 . .
C24 N25 N21 107.1(3) . .
C24 N25 Ba2B 137.0(2) . 1_655
N21 N25 Ba2B 108.9(2) . 1_655
C24 N25 Ba2B 131.8(2) . 2_556
N21 N25 Ba2B 109.3(2) . 2_556
N27 C26 N30 114.9(3) . .
N27 C26 N23 122.9(3) . .
N30 C26 N23 122.1(3) . .
C26 N27 N28 102.5(3) . .
N29 N28 N27 110.0(3) . .
N28 N29 N30 110.1(3) . .
C26 N30 N29 102.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O4 2.802(3) .
Ba1 N11 2.847(3) .
Ba1 N11 2.847(3) 2_556
Ba1 O3 2.851(2) .
Ba1 O3 2.851(2) 2_556
Ba1 O7 2.857(3) 2_556
Ba1 O7 2.857(3) .
Ba1 N21 2.908(3) .
Ba1 N21 2.908(3) 2_556
Ba2B Ba2B 0.5433(7) 2_456
Ba2B O6 2.553(3) .
Ba2B O5 2.585(3) 2_456
Ba2B O3 2.841(3) 2_456
Ba2B O5 2.847(3) .
Ba2B O6 2.888(3) 2_456
Ba2B N25 2.946(3) 1_455
Ba2B O3 2.976(3) .
Ba2B O4 3.0654 1_455
Ba2B N25 3.295(3) 2_556
O3 Ba2B 2.841(2) 2_456
O3 H3A 0.8200 .
O3 H3B 0.8200 .
O4 Ba2B 3.0654 2_456
O4 Ba2B 3.0654 1_655
O4 H4 0.8196 .
O5 Ba2B 2.585(3) 2_456
O5 H5A 0.8200 .
O5 H5B 0.8199 .
O6 Ba2B 2.888(3) 2_456
O6 H6A 0.8200 .
O6 H6B 0.8200 .
O7 H7A 0.8199 .
O7 H7B 0.8200 .
N11 N12 1.314(4) .
N11 N15 1.356(4) .
N12 N13 1.343(4) .
N13 C14 1.319(4) .
C14 N15 1.319(4) .
C14 N16 1.416(4) .
N16 C17 1.358(4) .
N16 C20 1.364(4) .
C17 N18 1.303(5) .
C17 H17 0.9500 .
N18 N19 1.390(4) .
N19 C20 1.302(5) .
C20 H20 0.9500 .
N21 C22 1.296(5) .
N21 N25 1.393(4) .
C22 N23 1.359(4) .
C22 H22 0.9500 .
N23 C24 1.366(4) .
N23 C26 1.409(4) .
C24 N25 1.289(5) .
C24 H24 0.9500 .
N25 Ba2B 2.946(3) 1_655
N25 Ba2B 3.295(3) 2_556
C26 N27 1.327(4) .
C26 N30 1.328(4) .
N27 N28 1.353(4) .
N28 N29 1.310(4) .
N29 N30 1.352(4) .
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_4
O4 Ba1 O3 Ba2B 32.26(5) . 2_456
N11 Ba1 O3 Ba2B -174.86(11) . 2_456
N11 Ba1 O3 Ba2B -105.57(12) 2_556 2_456
O3 Ba1 O3 Ba2B 32.26(5) 2_556 2_456
O7 Ba1 O3 Ba2B -102.66(11) 2_556 2_456
O7 Ba1 O3 Ba2B 148.44(11) . 2_456
N21 Ba1 O3 Ba2B 99.98(9) . 2_456
N21 Ba1 O3 Ba2B -35.05(9) 2_556 2_456
Ba2B Ba1 O3 Ba2B 52.46(8) 1_655 2_456
O4 Ba1 O3 Ba2B 37.45(6) . .
N11 Ba1 O3 Ba2B -169.67(11) . .
N11 Ba1 O3 Ba2B -100.38(13) 2_556 .
O3 Ba1 O3 Ba2B 37.45(6) 2_556 .
O7 Ba1 O3 Ba2B -97.47(12) 2_556 .
O7 Ba1 O3 Ba2B 153.63(11) . .
N21 Ba1 O3 Ba2B 105.17(10) . .
N21 Ba1 O3 Ba2B -29.86(10) 2_556 .
Ba2B Ba1 O3 Ba2B 5.19(3) 2_456 .
Ba2B Ba1 O3 Ba2B 57.65(9) 1_655 .
O6 Ba2B O3 Ba2B -119.0(2) . 2_456
O5 Ba2B O3 Ba2B 103.79(19) 2_456 2_456
O3 Ba2B O3 Ba2B 110.29(17) 2_456 2_456
O5 Ba2B O3 Ba2B -60.39(15) . 2_456
O6 Ba2B O3 Ba2B -14.27(14) 2_456 2_456
N25 Ba2B O3 Ba2B -145.90(16) 1_455 2_456
O4 Ba2B O3 Ba2B 167.25(16) 1_455 2_456
N25 Ba2B O3 Ba2B 45.94(15) 2_556 2_456
Ba1 Ba2B O3 Ba2B 151.00(15) 1_455 2_456
Ba2B Ba2B O3 Ba1 -29.09(16) 2_456 .
O6 Ba2B O3 Ba1 -148.07(12) . .
O5 Ba2B O3 Ba1 74.69(15) 2_456 .
O3 Ba2B O3 Ba1 81.19(10) 2_456 .
O5 Ba2B O3 Ba1 -89.48(10) . .
O6 Ba2B O3 Ba1 -43.36(12) 2_456 .
N25 Ba2B O3 Ba1 -174.99(12) 1_455 .
O4 Ba2B O3 Ba1 138.15(7) 1_455 .
N25 Ba2B O3 Ba1 16.85(9) 2_556 .
Ba1 Ba2B O3 Ba1 121.91(9) 1_455 .
N11 Ba1 O4 Ba2B -65.80(8) . 2_456
N11 Ba1 O4 Ba2B 114.20(8) 2_556 2_456
O3 Ba1 O4 Ba2B -29.12(6) . 2_456
O3 Ba1 O4 Ba2B 150.88(6) 2_556 2_456
O7 Ba1 O4 Ba2B 22.18(7) 2_556 2_456
O7 Ba1 O4 Ba2B -157.82(7) . 2_456
N21 Ba1 O4 Ba2B -118.38(8) . 2_456
N21 Ba1 O4 Ba2B 61.62(8) 2_556 2_456
Ba2B Ba1 O4 Ba2B 180.0 1_655 2_456
N11 Ba1 O4 Ba2B 114.20(8) . 1_655
N11 Ba1 O4 Ba2B -65.80(8) 2_556 1_655
O3 Ba1 O4 Ba2B 150.88(6) . 1_655
O3 Ba1 O4 Ba2B -29.12(6) 2_556 1_655
O7 Ba1 O4 Ba2B -157.82(7) 2_556 1_655
O7 Ba1 O4 Ba2B 22.18(7) . 1_655
N21 Ba1 O4 Ba2B 61.62(8) . 1_655
N21 Ba1 O4 Ba2B -118.38(8) 2_556 1_655
Ba2B Ba1 O4 Ba2B 180.0 2_456 1_655
O6 Ba2B O5 Ba2B -133.42(10) . 2_456
O5 Ba2B O5 Ba2B -80.54(13) 2_456 2_456
O3 Ba2B O5 Ba2B 68.19(10) 2_456 2_456
O6 Ba2B O5 Ba2B -54.36(10) 2_456 2_456
N25 Ba2B O5 Ba2B 149.68(9) 1_455 2_456
O3 Ba2B O5 Ba2B 79.95(8) . 2_456
O4 Ba2B O5 Ba2B 170.23(10) 1_455 2_456
N25 Ba2B O5 Ba2B 2.41(9) 2_556 2_456
Ba1 Ba2B O5 Ba2B 119.14(6) 1_455 2_456
O5 Ba2B O6 Ba2B -107.8(2) 2_456 2_456
O3 Ba2B O6 Ba2B -155.5(3) 2_456 2_456
O5 Ba2B O6 Ba2B 46.4(2) . 2_456
O6 Ba2B O6 Ba2B -18.5(2) 2_456 2_456
N25 Ba2B O6 Ba2B 124.6(2) 1_455 2_456
O3 Ba2B O6 Ba2B 99.2(2) . 2_456
O4 Ba2B O6 Ba2B -173.4(2) 1_455 2_456
N25 Ba2B O6 Ba2B -59.3(2) 2_556 2_456
Ba1 Ba2B O6 Ba2B 176.3(2) 1_455 2_456
O4 Ba1 N11 N12 161.6(2) . .
N11 Ba1 N11 N12 -18.4(2) 2_556 .
O3 Ba1 N11 N12 124.7(3) . .
O3 Ba1 N11 N12 -80.5(3) 2_556 .
O7 Ba1 N11 N12 49.0(2) 2_556 .
O7 Ba1 N11 N12 -83.4(3) . .
N21 Ba1 N11 N12 -151.2(3) . .
N21 Ba1 N11 N12 63.9(3) 2_556 .
Ba2B Ba1 N11 N12 121.4(2) 2_456 .
Ba2B Ba1 N11 N12 -137.6(2) 1_655 .
O4 Ba1 N11 N15 -37.5(3) . .
N11 Ba1 N11 N15 142.5(3) 2_556 .
O3 Ba1 N11 N15 -74.3(2) . .
O3 Ba1 N11 N15 80.4(3) 2_556 .
O7 Ba1 N11 N15 -150.1(3) 2_556 .
O7 Ba1 N11 N15 77.5(3) . .
N21 Ba1 N11 N15 9.7(2) . .
N21 Ba1 N11 N15 -135.1(2) 2_556 .
Ba2B Ba1 N11 N15 -77.7(2) 2_456 .
Ba2B Ba1 N11 N15 23.3(3) 1_655 .
N15 N11 N12 N13 -0.3(4) . .
Ba1 N11 N12 N13 163.5(2) . .
N11 N12 N13 C14 0.1(4) . .
N12 N13 C14 N15 0.1(4) . .
N12 N13 C14 N16 179.8(3) . .
N13 C14 N15 N11 -0.3(4) . .
N16 C14 N15 N11 -179.9(3) . .
N12 N11 N15 C14 0.3(3) . .
Ba1 N11 N15 C14 -162.4(2) . .
N15 C14 N16 C17 174.7(3) . .
N13 C14 N16 C17 -4.9(5) . .
N15 C14 N16 C20 -4.0(5) . .
N13 C14 N16 C20 176.3(3) . .
C20 N16 C17 N18 0.3(4) . .
C14 N16 C17 N18 -178.7(3) . .
N16 C17 N18 N19 0.1(4) . .
C17 N18 N19 C20 -0.5(4) . .
N18 N19 C20 N16 0.8(4) . .
C17 N16 C20 N19 -0.7(4) . .
C14 N16 C20 N19 178.3(3) . .
O4 Ba1 N21 C22 142.3(4) . .
N11 Ba1 N21 C22 -2.5(3) . .
N11 Ba1 N21 C22 -88.9(4) 2_556 .
O3 Ba1 N21 C22 69.0(3) . .
O3 Ba1 N21 C22 -144.9(4) 2_556 .
O7 Ba1 N21 C22 30.6(4) 2_556 .
O7 Ba1 N21 C22 -73.8(3) . .
N21 Ba1 N21 C22 142.3(4) 2_556 .
Ba2B Ba1 N21 C22 106.1(3) 2_456 .
Ba2B Ba1 N21 C22 -170.7(4) 1_655 .
O4 Ba1 N21 N25 -13.7(3) . .
N11 Ba1 N21 N25 -158.5(3) . .
N11 Ba1 N21 N25 115.1(3) 2_556 .
O3 Ba1 N21 N25 -87.0(3) . .
O3 Ba1 N21 N25 59.0(3) 2_556 .
O7 Ba1 N21 N25 -125.4(3) 2_556 .
O7 Ba1 N21 N25 130.1(3) . .
N21 Ba1 N21 N25 -13.7(3) 2_556 .
Ba2B Ba1 N21 N25 -49.9(3) 2_456 .
Ba2B Ba1 N21 N25 33.3(3) 1_655 .
N25 N21 C22 N23 0.9(5) . .
Ba1 N21 C22 N23 -158.6(2) . .
N21 C22 N23 C24 -0.5(4) . .
N21 C22 N23 C26 -177.7(3) . .
C22 N23 C24 N25 -0.2(4) . .
C26 N23 C24 N25 177.0(3) . .
N23 C24 N25 N21 0.7(4) . .
N23 C24 N25 Ba2B -144.9(3) . 1_655
N23 C24 N25 Ba2B -136.9(3) . 2_556
C22 N21 N25 C24 -1.0(4) . .
Ba1 N21 N25 C24 158.4(2) . .
C22 N21 N25 Ba2B 154.9(3) . 1_655
Ba1 N21 N25 Ba2B -45.6(3) . 1_655
C22 N21 N25 Ba2B 146.8(3) . 2_556
Ba1 N21 N25 Ba2B -53.7(3) . 2_556
C22 N23 C26 N27 2.2(5) . .
C24 N23 C26 N27 -174.4(3) . .
C22 N23 C26 N30 -179.2(3) . .
C24 N23 C26 N30 4.2(5) . .
N30 C26 N27 N28 -0.3(4) . .
N23 C26 N27 N28 178.4(3) . .
C26 N27 N28 N29 0.0(3) . .
N27 N28 N29 N30 0.2(4) . .
N27 C26 N30 N29 0.4(4) . .
N23 C26 N30 N29 -178.3(3) . .
N28 N29 N30 C26 -0.3(4) . .
