#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314592.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_4314592
loop_
_publ_author_name
'Hyui Sul Lee'
'Mark Niemeyer'
_publ_contact_author_address
;
Institut für Anorganische und Analytische Chemie
Johannes Gutenberg-Universität Mainz
Duesbergweg 10-14
D-55099 Mainz
Germany
;
_publ_contact_author_email       niemeyer@uni-mainz.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
 Homoleptic Heavy Alkaline Earth and Europium Triazenides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              730
_journal_page_last               735
_journal_paper_doi               10.1021/ic902055h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C45 H52 Ba0.5 N3'
_chemical_formula_weight         703.57
_chemical_name_systematic
;
Bis((1-(2',4',6'-triisopropylbiphenyl-2))
(3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'))
(triazenido-N,N'))barium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.820(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.840(4)
_cell_length_b                   16.452(2)
_cell_length_c                   19.209(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      8.3
_cell_measurement_theta_min      4.2
_cell_volume                     7760(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.2125
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6179
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.663
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.663
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0481
_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)+(0.0054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3231
_reflns_number_total             6037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902055h_si_001_3.cif
_cod_data_source_block           4
_cod_original_cell_volume        7759.6(19)
_cod_original_formula_sum        'C45 H52 Ba0.50 N3'
_cod_database_code               4314592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ba Ba 0.0000 -0.15799(3) 1.2500 0.02694(14) Uani 1 2 d S . .
N1 N -0.11165(16) -0.1269(2) 1.2199(2) 0.0242(11) Uani 1 1 d . . .
N2 N -0.12800(17) -0.1996(3) 1.2330(2) 0.0253(11) Uani 1 1 d . . .
N3 N -0.08718(16) -0.2448(2) 1.2803(2) 0.0249(11) Uani 1 1 d . . .
C11 C -0.1565(2) -0.0820(3) 1.1668(3) 0.0275(13) Uani 1 1 d . . .
C12 C -0.1465(2) -0.0416(3) 1.1108(3) 0.0338(14) Uani 1 1 d . . .
C13 C -0.1866(2) 0.0059(4) 1.0565(3) 0.0534(19) Uani 1 1 d . . .
H13A H -0.1791 0.0333 1.0182 0.044(5) Uiso 1 1 calc R . .
C14 C -0.2370(2) 0.0126(4) 1.0587(4) 0.063(2) Uani 1 1 d . . .
H14A H -0.2645 0.0448 1.0220 0.044(5) Uiso 1 1 calc R . .
C15 C -0.2475(2) -0.0272(4) 1.1144(3) 0.0494(18) Uani 1 1 d . . .
H15A H -0.2826 -0.0221 1.1151 0.044(5) Uiso 1 1 calc R . .
C16 C -0.2086(2) -0.0746(3) 1.1694(3) 0.0349(14) Uani 1 1 d . . .
C21 C -0.0926(2) -0.0524(3) 1.1051(3) 0.0268(13) Uani 1 1 d . . .
C22 C -0.0524(2) 0.0068(3) 1.1347(3) 0.0295(14) Uani 1 1 d . . .
C23 C -0.0033(2) -0.0044(3) 1.1279(3) 0.0363(15) Uani 1 1 d . . .
H23A H 0.0240 0.0363 1.1475 0.044(5) Uiso 1 1 calc R . .
C24 C 0.0077(2) -0.0732(3) 1.0935(3) 0.0347(14) Uani 1 1 d . . .
C25 C -0.0331(2) -0.1313(3) 1.0658(3) 0.0315(14) Uani 1 1 d . . .
H25A H -0.0265 -0.1791 1.0430 0.044(5) Uiso 1 1 calc R . .
C26 C -0.0834(2) -0.1220(3) 1.0701(3) 0.0297(14) Uani 1 1 d . . .
C31 C -0.10873(19) -0.3255(3) 1.2802(3) 0.0248(13) Uani 1 1 d . . .
C32 C -0.0861(2) -0.3747(3) 1.3452(3) 0.0269(13) Uani 1 1 d . . .
C33 C -0.1042(2) -0.4558(3) 1.3406(3) 0.0347(15) Uani 1 1 d . . .
H33A H -0.0887 -0.4898 1.3840 0.044(5) Uiso 1 1 calc R . .
C34 C -0.1440(2) -0.4875(3) 1.2745(3) 0.0421(16) Uani 1 1 d . . .
H34A H -0.1555 -0.5423 1.2728 0.044(5) Uiso 1 1 calc R . .
C35 C -0.1665(2) -0.4378(3) 1.2114(3) 0.0443(17) Uani 1 1 d . . .
H35A H -0.1945 -0.4580 1.1661 0.044(5) Uiso 1 1 calc R . .
C36 C -0.1484(2) -0.3588(3) 1.2143(3) 0.0385(15) Uani 1 1 d . . .
H36A H -0.1635 -0.3260 1.1699 0.044(5) Uiso 1 1 calc R . .
C41 C -0.04468(18) -0.3478(3) 1.4216(3) 0.0220(11) Uani 1 1 d . . .
C42 C -0.0601(2) -0.3027(3) 1.4723(3) 0.0246(12) Uani 1 1 d . . .
C43 C -0.0213(2) -0.2864(3) 1.5445(3) 0.0318(14) Uani 1 1 d . . .
H43A H -0.0318 -0.2566 1.5787 0.044(5) Uiso 1 1 calc R . .
C44 C 0.0334(2) -0.3123(3) 1.5695(3) 0.0295(14) Uani 1 1 d . . .
C45 C 0.0473(2) -0.3553(3) 1.5185(3) 0.0268(13) Uani 1 1 d . . .
H45A H 0.0839 -0.3729 1.5338 0.044(5) Uiso 1 1 calc R . .
C46 C 0.0096(2) -0.3740(3) 1.4451(3) 0.0265(13) Uani 1 1 d . B .
C61 C -0.2248(2) -0.1106(3) 1.2285(3) 0.0300(14) Uani 1 1 d . . .
C62 C -0.2168(2) -0.0679(3) 1.2952(3) 0.0348(14) Uani 1 1 d . . .
C63 C -0.2362(2) -0.0982(4) 1.3467(3) 0.0402(16) Uani 1 1 d . . .
H63A H -0.2307 -0.0680 1.3913 0.044(5) Uiso 1 1 calc R . .
C64 C -0.2639(2) -0.1723(4) 1.3344(3) 0.0408(16) Uani 1 1 d . . .
C65 C -0.2716(2) -0.2145(4) 1.2690(4) 0.0422(16) Uani 1 1 d . . .
H65A H -0.2899 -0.2654 1.2602 0.044(5) Uiso 1 1 calc R . .
C66 C -0.2533(2) -0.1851(3) 1.2151(3) 0.0331(15) Uani 1 1 d . . .
C221 C -0.0631(2) 0.0836(3) 1.1704(3) 0.0481(18) Uani 1 1 d . . .
H22A H -0.0971 0.1088 1.1354 0.080(7) Uiso 1 1 calc R . .
H22B H -0.0329 0.1217 1.1808 0.080(7) Uiso 1 1 calc R . .
H22C H -0.0662 0.0698 1.2182 0.080(7) Uiso 1 1 calc R . .
C241 C 0.0604(2) -0.0823(4) 1.0846(3) 0.0539(18) Uani 1 1 d . . .
H24A H 0.0532 -0.1037 1.0338 0.080(7) Uiso 1 1 calc R . .
H24B H 0.0842 -0.1200 1.1232 0.080(7) Uiso 1 1 calc R . .
H24C H 0.0782 -0.0292 1.0909 0.080(7) Uiso 1 1 calc R . .
C261 C -0.1274(2) -0.1852(3) 1.0365(3) 0.0459(17) Uani 1 1 d . . .
H26A H -0.1595 -0.1602 0.9969 0.080(7) Uiso 1 1 calc R . .
H26B H -0.1373 -0.2073 1.0766 0.080(7) Uiso 1 1 calc R . .
H26C H -0.1141 -0.2291 1.0142 0.080(7) Uiso 1 1 calc R . .
C421 C -0.1201(2) -0.2762(3) 1.4488(3) 0.0301(14) Uani 1 1 d . . .
H42A H -0.1333 -0.2527 1.3964 0.033(10) Uiso 1 1 calc R . .
C422 C -0.1280(2) -0.2120(3) 1.5010(3) 0.0386(15) Uani 1 1 d . . .
H42B H -0.1022 -0.1674 1.5082 0.071(5) Uiso 1 1 calc R . .
H42C H -0.1217 -0.2365 1.5503 0.071(5) Uiso 1 1 calc R . .
H42D H -0.1653 -0.1910 1.4777 0.071(5) Uiso 1 1 calc R . .
C423 C -0.15738(19) -0.3486(4) 1.4465(3) 0.0525(17) Uani 1 1 d . . .
H42E H -0.1546 -0.3903 1.4118 0.071(5) Uiso 1 1 calc R . .
H42F H -0.1952 -0.3298 1.4286 0.071(5) Uiso 1 1 calc R . .
H42G H -0.1460 -0.3716 1.4977 0.071(5) Uiso 1 1 calc R . .
C441 C 0.0739(2) -0.2916(3) 1.6490(3) 0.0401(16) Uani 1 1 d . . .
H44A H 0.1090 -0.3193 1.6568 0.033(10) Uiso 1 1 calc R . .
C442 C 0.0854(2) -0.2002(4) 1.6585(4) 0.066(2) Uani 1 1 d . . .
H44B H 0.1119 -0.1890 1.7104 0.071(5) Uiso 1 1 calc R . .
H44C H 0.0514 -0.1710 1.6491 0.071(5) Uiso 1 1 calc R . .
H44D H 0.1001 -0.1821 1.6220 0.071(5) Uiso 1 1 calc R . .
C443 C 0.0566(3) -0.3217(4) 1.7106(3) 0.078(3) Uani 1 1 d . . .
H44E H 0.0859 -0.3118 1.7607 0.071(5) Uiso 1 1 calc R . .
H44F H 0.0490 -0.3802 1.7040 0.071(5) Uiso 1 1 calc R . .
H44G H 0.0237 -0.2927 1.7068 0.071(5) Uiso 1 1 calc R . .
C461 C 0.0281(2) -0.4211(3) 1.3911(3) 0.0342(14) Uani 1 1 d D . .
H46A H -0.0048 -0.4325 1.3435 0.041 Uiso 0.50 1 calc PR A 1
H46B H -0.0017 -0.4600 1.3619 0.041 Uiso 0.50 1 calc PR A 2
C462 C 0.0691(5) -0.3746(9) 1.3691(8) 0.062(5) Uani 0.50 1 d PD B 1
H46C H 0.0536 -0.3220 1.3471 0.093 Uiso 0.50 1 calc PR B 1
H46D H 0.0771 -0.4062 1.3316 0.093 Uiso 0.50 1 calc PR B 1
H46E H 0.1027 -0.3660 1.4145 0.093 Uiso 0.50 1 calc PR B 1
C463 C 0.0540(6) -0.5029(8) 1.4252(13) 0.056(6) Uani 0.50 1 d PD B 1
H46F H 0.0860 -0.4935 1.4726 0.084 Uiso 0.50 1 calc PR B 1
H46G H 0.0650 -0.5316 1.3890 0.084 Uiso 0.50 1 calc PR B 1
H46H H 0.0275 -0.5360 1.4358 0.084 Uiso 0.50 1 calc PR B 1
C464 C 0.0806(5) -0.4706(11) 1.4293(13) 0.070(7) Uani 0.50 1 d PD B 2
H46I H 0.1102 -0.4346 1.4606 0.106 Uiso 0.50 1 calc PR B 2
H46J H 0.0901 -0.4961 1.3901 0.106 Uiso 0.50 1 calc PR B 2
H46K H 0.0751 -0.5128 1.4614 0.106 Uiso 0.50 1 calc PR B 2
C465 C 0.0343(4) -0.3614(7) 1.3338(6) 0.039(4) Uani 0.50 1 d PD B 2
H46L H -0.0007 -0.3345 1.3055 0.058 Uiso 0.50 1 calc PR B 2
H46M H 0.0456 -0.3911 1.2984 0.058 Uiso 0.50 1 calc PR B 2
H46N H 0.0619 -0.3206 1.3611 0.058 Uiso 0.50 1 calc PR B 2
C621 C -0.1906(2) 0.0166(4) 1.3090(4) 0.059(2) Uani 1 1 d . . .
H62A H -0.1731 0.0272 1.3638 0.071(5) Uiso 1 1 calc R . .
H62B H -0.2187 0.0577 1.2846 0.071(5) Uiso 1 1 calc R . .
H62C H -0.1632 0.0190 1.2873 0.071(5) Uiso 1 1 calc R . .
C641 C -0.2873(2) -0.2023(4) 1.3884(3) 0.065(2) Uani 1 1 d . . .
H64A H -0.2597 -0.1982 1.4407 0.071(5) Uiso 1 1 calc R . .
H64B H -0.2985 -0.2591 1.3769 0.071(5) Uiso 1 1 calc R . .
H64C H -0.3190 -0.1691 1.3831 0.071(5) Uiso 1 1 calc R . .
C661 C -0.2670(2) -0.2307(4) 1.1412(3) 0.0508(18) Uani 1 1 d . . .
H66A H -0.2804 -0.2851 1.1454 0.071(5) Uiso 1 1 calc R . .
H66B H -0.2343 -0.2355 1.1308 0.071(5) Uiso 1 1 calc R . .
H66C H -0.2952 -0.2010 1.0996 0.071(5) Uiso 1 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'
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 Ba N1 159.37(16) 2_557 . ?
N1 Ba N3 44.49(11) 2_557 2_557 ?
N1 Ba N3 152.16(11) . 2_557 ?
N1 Ba N3 152.16(11) 2_557 . ?
N1 Ba N3 44.49(11) . . ?
N3 Ba N3 123.00(16) 2_557 . ?
N1 Ba C25 89.93(12) 2_557 . ?
N1 Ba C25 87.35(12) . . ?
N3 Ba C25 75.44(12) 2_557 . ?
N3 Ba C25 112.20(12) . . ?
N1 Ba C25 87.35(12) 2_557 2_557 ?
N1 Ba C25 89.93(12) . 2_557 ?
N3 Ba C25 112.20(12) 2_557 2_557 ?
N3 Ba C25 75.44(12) . 2_557 ?
C25 Ba C25 164.78(18) . 2_557 ?
N1 Ba C26 63.08(12) 2_557 2_557 ?
N1 Ba C26 112.89(12) . 2_557 ?
N3 Ba C26 92.04(12) 2_557 2_557 ?
N3 Ba C26 97.72(12) . 2_557 ?
C25 Ba C26 149.80(12) . 2_557 ?
C25 Ba C26 24.29(11) 2_557 2_557 ?
N1 Ba C26 112.89(12) 2_557 . ?
N1 Ba C26 63.08(12) . . ?
N3 Ba C26 97.72(12) 2_557 . ?
N3 Ba C26 92.04(12) . . ?
C25 Ba C26 24.29(11) . . ?
C25 Ba C26 149.80(12) 2_557 . ?
C26 Ba C26 159.47(18) 2_557 . ?
N1 Ba C21 51.52(12) 2_557 2_557 ?
N1 Ba C21 115.96(12) . 2_557 ?
N3 Ba C21 91.87(12) 2_557 2_557 ?
N3 Ba C21 117.34(12) . 2_557 ?
C25 Ba C21 127.19(13) . 2_557 ?
C25 Ba C21 42.18(12) 2_557 2_557 ?
C26 Ba C21 24.09(11) 2_557 2_557 ?
C26 Ba C21 136.82(14) . 2_557 ?
N1 Ba C21 115.96(12) 2_557 . ?
N1 Ba C21 51.52(12) . . ?
N3 Ba C21 117.34(11) 2_557 . ?
N3 Ba C21 91.87(12) . . ?
C25 Ba C21 42.18(12) . . ?
C25 Ba C21 127.19(12) 2_557 . ?
C26 Ba C21 136.82(14) 2_557 . ?
C26 Ba C21 24.09(11) . . ?
C21 Ba C21 117.95(19) 2_557 . ?
N1 Ba C24 100.45(12) 2_557 2_557 ?
N1 Ba C24 70.82(12) . 2_557 ?
N3 Ba C24 134.45(12) 2_557 2_557 ?
N3 Ba C24 72.04(12) . 2_557 ?
C25 Ba C24 143.70(14) . 2_557 ?
C25 Ba C24 23.84(11) 2_557 2_557 ?
C26 Ba C24 42.53(13) 2_557 2_557 ?
C26 Ba C24 126.20(13) . 2_557 ?
C21 Ba C24 49.11(12) 2_557 2_557 ?
C21 Ba C24 103.38(13) . 2_557 ?
N1 Ba C24 70.82(12) 2_557 . ?
N1 Ba C24 100.45(12) . . ?
N3 Ba C24 72.04(12) 2_557 . ?
N3 Ba C24 134.45(12) . . ?
C25 Ba C24 23.84(11) . . ?
C25 Ba C24 143.70(14) 2_557 . ?
C26 Ba C24 126.20(13) 2_557 . ?
C26 Ba C24 42.53(13) . . ?
C21 Ba C24 103.38(13) 2_557 . ?
C21 Ba C24 49.11(12) . . ?
C24 Ba C24 131.5(2) 2_557 . ?
N2 N1 C11 110.6(4) . . ?
N2 N1 Ba 101.5(3) . . ?
C11 N1 Ba 138.4(3) . . ?
N3 N2 N1 112.8(4) . . ?
N2 N3 C31 107.0(4) . . ?
N2 N3 Ba 95.4(3) . . ?
C31 N3 Ba 141.3(3) . . ?
C12 C11 C16 119.3(5) . . ?
C12 C11 N1 115.7(5) . . ?
C16 C11 N1 125.0(5) . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 C21 119.6(5) . . ?
C13 C12 C21 119.0(5) . . ?
C14 C13 C12 119.4(6) . . ?
C13 C14 C15 119.9(6) . . ?
C14 C15 C16 122.1(6) . . ?
C15 C16 C11 118.0(5) . . ?
C15 C16 C61 116.2(5) . . ?
C11 C16 C61 125.8(5) . . ?
C22 C21 C26 120.8(5) . . ?
C22 C21 C12 119.7(5) . . ?
C26 C21 C12 119.5(5) . . ?
C22 C21 Ba 80.3(3) . . ?
C26 C21 Ba 76.2(3) . . ?
C12 C21 Ba 114.3(3) . . ?
C23 C22 C21 118.5(5) . . ?
C23 C22 C221 120.8(5) . . ?
C21 C22 C221 120.7(5) . . ?
C23 C22 Ba 78.3(3) . . ?
C21 C22 Ba 76.0(3) . . ?
C221 C22 Ba 118.0(3) . . ?
C22 C23 C24 122.7(5) . . ?
C22 C23 Ba 78.3(3) . . ?
C24 C23 Ba 77.0(3) . . ?
C25 C24 C23 116.9(5) . . ?
C25 C24 C241 121.4(5) . . ?
C23 C24 C241 121.6(5) . . ?
C25 C24 Ba 74.7(3) . . ?
C23 C24 Ba 79.3(3) . . ?
C241 C24 Ba 117.3(4) . . ?
C24 C25 C26 122.3(5) . . ?
C24 C25 Ba 81.5(3) . . ?
C26 C25 Ba 78.4(3) . . ?
C25 C26 C21 118.8(5) . . ?
C25 C26 C261 120.5(5) . . ?
C21 C26 C261 120.7(5) . . ?
C25 C26 Ba 77.4(3) . . ?
C21 C26 Ba 79.7(3) . . ?
C261 C26 Ba 113.8(3) . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 N3 121.3(5) . . ?
C32 C31 N3 119.9(4) . . ?
C31 C32 C33 118.4(5) . . ?
C31 C32 C41 125.5(5) . . ?
C33 C32 C41 116.1(5) . . ?
C34 C33 C32 122.1(5) . . ?
C35 C34 C33 118.8(5) . . ?
C36 C35 C34 119.9(5) . . ?
C35 C36 C31 122.2(5) . . ?
C46 C41 C42 119.5(4) . . ?
C46 C41 C32 119.0(5) . . ?
C42 C41 C32 121.3(4) . . ?
C43 C42 C41 118.8(5) . . ?
C43 C42 C421 120.6(5) . . ?
C41 C42 C421 120.5(4) . . ?
C42 C43 C44 122.7(5) . . ?
C45 C44 C43 117.1(5) . . ?
C45 C44 C441 122.9(5) . . ?
C43 C44 C441 120.0(5) . . ?
C44 C45 C46 122.6(5) . . ?
C45 C46 C41 119.3(5) . . ?
C45 C46 C461 119.7(5) . . ?
C41 C46 C461 121.0(5) . . ?
C62 C61 C66 118.2(5) . . ?
C62 C61 C16 120.9(5) . . ?
C66 C61 C16 120.6(5) . . ?
C63 C62 C61 120.7(6) . . ?
C63 C62 C621 118.9(6) . . ?
C61 C62 C621 120.2(5) . . ?
C62 C63 C64 121.5(6) . . ?
C65 C64 C63 117.9(6) . . ?
C65 C64 C641 121.1(6) . . ?
C63 C64 C641 120.9(6) . . ?
C64 C65 C66 122.2(6) . . ?
C65 C66 C61 119.5(5) . . ?
C65 C66 C661 119.9(5) . . ?
C61 C66 C661 120.6(5) . . ?
C422 C421 C423 106.9(4) . . ?
C422 C421 C42 114.1(4) . . ?
C423 C421 C42 112.1(4) . . ?
C44 C441 C443 113.0(5) . . ?
C44 C441 C442 111.7(5) . . ?
C443 C441 C442 109.7(5) . . ?
C46 C461 C462 113.6(7) . . ?
C46 C461 C465 108.7(6) . . ?
C462 C461 C465 35.4(6) . . ?
C46 C461 C464 115.7(10) . . ?
C462 C461 C464 76.9(8) . . ?
C465 C461 C464 109.8(9) . . ?
C46 C461 C463 111.8(9) . . ?
C462 C461 C463 107.7(9) . . ?
C465 C461 C463 134.9(9) . . ?
C464 C461 C463 32.9(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 N1 2.860(4) 2_557 ?
Ba N1 2.860(4) . ?
Ba N3 2.992(4) 2_557 ?
Ba N3 2.992(4) . ?
Ba C25 3.312(5) . ?
Ba C25 3.312(5) 2_557 ?
Ba C26 3.325(5) 2_557 ?
Ba C26 3.325(5) . ?
Ba C21 3.369(5) 2_557 ?
Ba C21 3.369(5) . ?
Ba C24 3.396(5) 2_557 ?
Ba C24 3.396(5) . ?
N1 N2 1.333(5) . ?
N1 C11 1.430(6) . ?
N2 N3 1.331(5) . ?
N3 C31 1.448(6) . ?
C11 C12 1.379(7) . ?
C11 C16 1.424(7) . ?
C12 C13 1.396(7) . ?
C12 C21 1.506(7) . ?
C13 C14 1.376(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.387(7) . ?
C16 C61 1.492(7) . ?
C21 C22 1.392(7) . ?
C21 C26 1.398(7) . ?
C22 C23 1.389(7) . ?
C22 C221 1.520(7) . ?
C23 C24 1.402(7) . ?
C24 C25 1.388(7) . ?
C24 C241 1.498(7) . ?
C25 C26 1.396(7) . ?
C26 C261 1.510(6) . ?
C31 C36 1.396(6) . ?
C31 C32 1.404(6) . ?
C32 C33 1.409(6) . ?
C32 C41 1.507(6) . ?
C33 C34 1.389(7) . ?
C34 C35 1.383(7) . ?
C35 C36 1.381(7) . ?
C41 C46 1.408(6) . ?
C41 C42 1.413(6) . ?
C42 C43 1.384(7) . ?
C42 C421 1.549(6) . ?
C43 C44 1.413(6) . ?
C44 C45 1.375(6) . ?
C44 C441 1.513(7) . ?
C45 C46 1.398(6) . ?
C46 C461 1.529(7) . ?
C61 C62 1.400(7) . ?
C61 C66 1.413(7) . ?
C62 C63 1.383(7) . ?
C62 C621 1.533(7) . ?
C63 C64 1.397(8) . ?
C64 C65 1.375(7) . ?
C64 C641 1.497(7) . ?
C65 C66 1.398(7) . ?
C66 C661 1.513(7) . ?
C421 C422 1.528(6) . ?
C421 C423 1.545(7) . ?
C441 C443 1.520(7) . ?
C441 C442 1.531(7) . ?
C461 C462 1.533(6) . ?
C461 C465 1.533(6) . ?
C461 C464 1.533(6) . ?
C461 C463 1.534(6) . ?
