#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:02:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179500 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/97/4339776.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_4339776
loop_
_publ_author_name
'Davidson, Matthew G.'
'O'Hara, Charles T'
'Jones, Matthew D.'
'Keir, Callum G.'
'Mahon, Mary F.'
'Kociok-Köhn, Gabriele'
_publ_section_title
;
 Synthesis and structure of a molecular barium Aminebis(phenolate) and its
 application as an initiator for ring-opening polymerization of cyclic
 esters.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7686
_journal_page_last               7688
_journal_paper_doi               10.1021/ic700583e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C117 H186 Ba3 N6 O8, 3(C7 H8)'
_chemical_formula_sum            'C138 H210 Ba3 N6 O8'
_chemical_formula_weight         2493.14
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_beta                 105.0050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9090(4)
_cell_length_b                   28.6440(5)
_cell_length_c                   21.7640(6)
_cell_measurement_reflns_used    334011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     13794.7(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP3 for Windows - L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material  'SHELX97-2, G. M. Sheldrick'
_computing_structure_refinement
;
 SHELX97-2 Program for Crystal Structure Analysis. G. M. Sheldrick,
 Institut f. Anorg. Chemie der Universität, Tammanstrasse 4, 
 D-3400 Göttingen, Germany, 1998.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ccd
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103288
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         13563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+42.2918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                10992
_reflns_number_total             13563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700583e-file001.cif
_cod_data_source_block           h06mgd09
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4339776
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
Ba1 Ba 0.326244(8) 0.136909(7) 0.264543(9) 0.02859(7) Uani 1 1 d . . .
O1 O 0.23535(10) 0.16417(8) 0.18796(11) 0.0355(5) Uani 1 1 d . . .
N1 N 0.24580(12) 0.05839(10) 0.21283(13) 0.0321(6) Uani 1 1 d . . .
C1 C 0.18396(15) 0.07670(13) 0.20884(17) 0.0371(8) Uani 1 1 d . . .
H1A H 0.1851 0.0935 0.2489 0.044 Uiso 1 1 calc R . .
H1B H 0.1564 0.0497 0.2064 0.044 Uiso 1 1 calc R . .
Ba2 Ba 0.5000 0.179476(9) 0.2500 0.02628(7) Uani 1 2 d S . .
O2 O 0.41261(10) 0.11577(8) 0.20993(10) 0.0332(5) Uani 1 1 d . . .
N2 N 0.36865(12) 0.04420(10) 0.30866(12) 0.0306(6) Uani 1 1 d . . .
C2 C 0.24742(18) 0.03676(14) 0.15244(17) 0.0439(9) Uani 1 1 d . . .
H2A H 0.2884 0.0256 0.1550 0.066 Uiso 1 1 calc R . .
H2B H 0.2357 0.0598 0.1182 0.066 Uiso 1 1 calc R . .
H2C H 0.2193 0.0104 0.1437 0.066 Uiso 1 1 calc R . .
O3 O 0.41826(9) 0.19946(8) 0.31129(10) 0.0288(5) Uani 1 1 d . . .
N3 N 0.43868(14) 0.26759(10) 0.20853(14) 0.0387(7) Uani 1 1 d . . .
C3 C 0.26034(16) 0.02433(13) 0.26516(16) 0.0368(8) Uani 1 1 d . . .
H3A H 0.2329 -0.0028 0.2536 0.044 Uiso 1 1 calc R . .
H3B H 0.2526 0.0388 0.3036 0.044 Uiso 1 1 calc R . .
O4 O 0.24408(12) 0.14714(11) 0.34341(13) 0.0502(7) Uani 1 1 d . B .
C4 C 0.32526(15) 0.00704(12) 0.28125(17) 0.0345(7) Uani 1 1 d . . .
H4A H 0.3299 -0.0190 0.3120 0.041 Uiso 1 1 calc R . .
H4B H 0.3345 -0.0050 0.2422 0.041 Uiso 1 1 calc R . .
C5 C 0.37939(17) 0.04465(13) 0.37810(15) 0.0400(8) Uani 1 1 d . . .
H5A H 0.3417 0.0522 0.3892 0.060 Uiso 1 1 calc R . .
H5B H 0.4101 0.0682 0.3963 0.060 Uiso 1 1 calc R . .
H5C H 0.3936 0.0138 0.3952 0.060 Uiso 1 1 calc R . .
C6 C 0.42851(14) 0.03748(12) 0.29382(15) 0.0318(7) Uani 1 1 d . . .
H6A H 0.4477 0.0088 0.3153 0.038 Uiso 1 1 calc R . .
H6B H 0.4551 0.0642 0.3113 0.038 Uiso 1 1 calc R . .
C7 C 0.37452(16) 0.26149(13) 0.20835(16) 0.0387(8) Uani 1 1 d . . .
H7A H 0.3614 0.2300 0.1914 0.046 Uiso 1 1 calc R . .
H7B H 0.3501 0.2846 0.1787 0.046 Uiso 1 1 calc R . .
C8 C 0.46536(19) 0.30947(13) 0.2434(2) 0.0538(11) Uani 1 1 d . . .
H8A H 0.4540 0.3110 0.2843 0.065 Uiso 1 1 calc R . .
H8B H 0.4489 0.3375 0.2184 0.065 Uiso 1 1 calc R . .
C9 C 0.4419(2) 0.26986(18) 0.1419(2) 0.0634(13) Uani 1 1 d . . .
H9A H 0.4202 0.2976 0.1215 0.095 Uiso 1 1 calc R . .
H9B H 0.4234 0.2418 0.1193 0.095 Uiso 1 1 calc R . .
H9C H 0.4843 0.2717 0.1407 0.095 Uiso 1 1 calc R . .
C11 C 0.18325(15) 0.15293(12) 0.14860(15) 0.0329(7) Uani 1 1 d . . .
C12 C 0.15060(15) 0.18435(12) 0.10139(16) 0.0338(7) Uani 1 1 d . . .
C13 C 0.09625(16) 0.16948(13) 0.06099(17) 0.0392(8) Uani 1 1 d . . .
H13 H 0.0748 0.1908 0.0298 0.047 Uiso 1 1 calc R . .
C14 C 0.07135(16) 0.12555(14) 0.06331(18) 0.0405(8) Uani 1 1 d . . .
C15 C 0.10273(16) 0.09573(13) 0.11123(17) 0.0399(8) Uani 1 1 d . . .
H15 H 0.0868 0.0656 0.1150 0.048 Uiso 1 1 calc R . .
C16 C 0.15697(15) 0.10903(12) 0.15387(16) 0.0349(7) Uani 1 1 d . . .
C21 C 0.41366(14) 0.07346(11) 0.18423(15) 0.0291(7) Uani 1 1 d . . .
C22 C 0.40492(14) 0.06655(12) 0.11718(15) 0.0316(7) Uani 1 1 d . . .
C23 C 0.41003(15) 0.02160(13) 0.09597(16) 0.0358(8) Uani 1 1 d . . .
H23 H 0.4046 0.0173 0.0516 0.043 Uiso 1 1 calc R . .
C24 C 0.42254(15) -0.01784(12) 0.13472(16) 0.0341(7) Uani 1 1 d . . .
C25 C 0.42823(14) -0.01061(12) 0.19860(16) 0.0329(7) Uani 1 1 d . . .
H25 H 0.4356 -0.0367 0.2265 0.039 Uiso 1 1 calc R . .
C26 C 0.42361(14) 0.03355(12) 0.22390(15) 0.0303(7) Uani 1 1 d . . .
C31 C 0.38502(14) 0.23511(11) 0.32214(15) 0.0287(7) Uani 1 1 d . . .
C32 C 0.37119(14) 0.24318(11) 0.38155(15) 0.0302(7) Uani 1 1 d . . .
C33 C 0.33376(16) 0.28056(13) 0.38631(16) 0.0369(8) Uani 1 1 d . . .
H33 H 0.3249 0.2857 0.4261 0.044 Uiso 1 1 calc R . .
C34 C 0.30846(16) 0.31085(13) 0.33642(17) 0.0387(8) Uani 1 1 d . . .
C35 C 0.32369(15) 0.30345(13) 0.27994(16) 0.0360(8) Uani 1 1 d . . .
H35 H 0.3085 0.3241 0.2454 0.043 Uiso 1 1 calc R . .
C36 C 0.36059(14) 0.26669(12) 0.27210(15) 0.0315(7) Uani 1 1 d . . .
C41 C 0.2074(2) 0.18806(18) 0.3245(2) 0.0604(12) Uani 1 1 d . B .
H41A H 0.1829 0.1851 0.2799 0.072 Uiso 1 1 calc R . .
H41B H 0.2330 0.2162 0.3280 0.072 Uiso 1 1 calc R . .
C42 C 0.1668(3) 0.1913(3) 0.3693(3) 0.108(2) Uani 1 1 d . . .
H42A H 0.1844 0.2120 0.4058 0.129 Uiso 1 1 calc R A 1
H42B H 0.1261 0.2028 0.3471 0.129 Uiso 1 1 calc R A 1
C43 C 0.1647(6) 0.1423(7) 0.3901(7) 0.094(5) Uani 0.50 1 d P B 1
H43C H 0.1569 0.1409 0.4328 0.113 Uiso 0.50 1 calc PR B 1
H43D H 0.1325 0.1248 0.3597 0.113 Uiso 0.50 1 calc PR B 1
C43A C 0.1901(7) 0.1598(6) 0.4203(6) 0.090(4) Uani 0.50 1 d P B 2
H43A H 0.1569 0.1454 0.4352 0.108 Uiso 0.50 1 calc PR B 2
H43B H 0.2178 0.1761 0.4565 0.108 Uiso 0.50 1 calc PR B 2
C44 C 0.2241(2) 0.1229(2) 0.3918(2) 0.0678(13) Uani 1 1 d . . .
H44A H 0.2525 0.1280 0.4341 0.081 Uiso 1 1 calc R B 1
H44B H 0.2211 0.0889 0.3830 0.081 Uiso 1 1 calc R B 1
C51 C 0.3075(2) 0.46320(19) 0.0461(2) 0.0693(13) Uani 1 1 d . . .
C52 C 0.2767(3) 0.4632(2) 0.0929(3) 0.0840(17) Uani 1 1 d . . .
H52 H 0.2625 0.4920 0.1053 0.101 Uiso 1 1 calc R . .
C53 C 0.2662(3) 0.4235(2) 0.1215(3) 0.0904(18) Uani 1 1 d . . .
H53 H 0.2452 0.4247 0.1539 0.108 Uiso 1 1 calc R . .
C54 C 0.2856(3) 0.3813(2) 0.1041(3) 0.0733(14) Uani 1 1 d . . .
H54 H 0.2780 0.3533 0.1242 0.088 Uiso 1 1 calc R . .
C55 C 0.3155(3) 0.3801(2) 0.0581(3) 0.0799(17) Uani 1 1 d . . .
H55 H 0.3290 0.3511 0.0456 0.096 Uiso 1 1 calc R . .
C56 C 0.3269(2) 0.4217(2) 0.0286(2) 0.0688(14) Uani 1 1 d . . .
H56 H 0.3481 0.4207 -0.0036 0.083 Uiso 1 1 calc R . .
C57 C 0.3201(4) 0.5075(3) 0.0157(3) 0.115(3) Uani 1 1 d . . .
H57A H 0.3475 0.5012 -0.0111 0.173 Uiso 1 1 calc R . .
H57B H 0.3388 0.5301 0.0488 0.173 Uiso 1 1 calc R . .
H57C H 0.2821 0.5204 -0.0105 0.173 Uiso 1 1 calc R . .
C81 C 0.17494(16) 0.23361(13) 0.09647(17) 0.0399(8) Uani 1 1 d . . .
C82 C 0.1326(2) 0.26334(16) 0.0448(2) 0.0649(13) Uani 1 1 d . . .
H82A H 0.1266 0.2479 0.0035 0.097 Uiso 1 1 calc R . .
H82B H 0.1507 0.2942 0.0432 0.097 Uiso 1 1 calc R . .
H82C H 0.0936 0.2669 0.0549 0.097 Uiso 1 1 calc R . .
C83 C 0.18363(19) 0.26014(14) 0.15970(19) 0.0484(9) Uani 1 1 d . . .
H83A H 0.1446 0.2632 0.1700 0.073 Uiso 1 1 calc R . .
H83B H 0.2000 0.2913 0.1557 0.073 Uiso 1 1 calc R . .
H83C H 0.2118 0.2429 0.1937 0.073 Uiso 1 1 calc R . .
C84 C 0.23594(18) 0.23068(15) 0.07954(19) 0.0490(10) Uani 1 1 d . . .
H84A H 0.2644 0.2124 0.1120 0.074 Uiso 1 1 calc R . .
H84B H 0.2521 0.2622 0.0779 0.074 Uiso 1 1 calc R . .
H84C H 0.2302 0.2156 0.0380 0.074 Uiso 1 1 calc R . .
C85 C 0.00975(17) 0.11251(15) 0.0179(2) 0.0511(10) Uani 1 1 d . . .
C86 C -0.0401(2) 0.1372(2) 0.0408(2) 0.0830(18) Uani 1 1 d . . .
H86A H -0.0415 0.1246 0.0823 0.124 Uiso 1 1 calc R . .
H86B H -0.0792 0.1321 0.0100 0.124 Uiso 1 1 calc R . .
H86C H -0.0316 0.1708 0.0449 0.124 Uiso 1 1 calc R . .
C87 C 0.0056(2) 0.12970(18) -0.0499(2) 0.0617(12) Uani 1 1 d . . .
H87A H 0.0098 0.1638 -0.0497 0.093 Uiso 1 1 calc R . .
H87B H -0.0336 0.1208 -0.0780 0.093 Uiso 1 1 calc R . .
H87C H 0.0381 0.1155 -0.0654 0.093 Uiso 1 1 calc R . .
C88 C -0.0004(3) 0.0604(2) 0.0151(3) 0.106(3) Uani 1 1 d . . .
H88A H 0.0331 0.0450 0.0029 0.159 Uiso 1 1 calc R . .
H88B H -0.0384 0.0532 -0.0164 0.159 Uiso 1 1 calc R . .
H88C H -0.0024 0.0490 0.0570 0.159 Uiso 1 1 calc R . .
C89 C 0.38919(15) 0.10692(12) 0.06957(15) 0.0343(7) Uani 1 1 d . . .
C90 C 0.3302(2) 0.1294(2) 0.0718(2) 0.0768(17) Uani 1 1 d . . .
H90A H 0.3335 0.1417 0.1146 0.115 Uiso 1 1 calc R . .
H90B H 0.2978 0.1061 0.0614 0.115 Uiso 1 1 calc R . .
H90C H 0.3209 0.1550 0.0409 0.115 Uiso 1 1 calc R . .
C91 C 0.3801(3) 0.09057(18) 0.0010(2) 0.0822(18) Uani 1 1 d . . .
H91A H 0.3696 0.1173 -0.0278 0.123 Uiso 1 1 calc R . .
H91B H 0.3474 0.0675 -0.0093 0.123 Uiso 1 1 calc R . .
H91C H 0.4175 0.0763 -0.0040 0.123 Uiso 1 1 calc R . .
C92 C 0.4393(3) 0.1420(2) 0.0815(3) 0.104(3) Uani 1 1 d . . .
H92A H 0.4776 0.1260 0.0833 0.157 Uiso 1 1 calc R . .
H92B H 0.4419 0.1579 0.1219 0.157 Uiso 1 1 calc R . .
H92C H 0.4312 0.1649 0.0469 0.157 Uiso 1 1 calc R . .
C93 C 0.42682(16) -0.06566(13) 0.10494(18) 0.0410(8) Uani 1 1 d . . .
C94 C 0.36581(18) -0.07676(15) 0.05786(19) 0.0490(10) Uani 1 1 d . . .
H94A H 0.3664 -0.1087 0.0421 0.074 Uiso 1 1 calc R . .
H94B H 0.3587 -0.0549 0.0220 0.074 Uiso 1 1 calc R . .
H94C H 0.3334 -0.0737 0.0794 0.074 Uiso 1 1 calc R . .
C95 C 0.47605(19) -0.06468(15) 0.0681(2) 0.0549(11) Uani 1 1 d . . .
H95A H 0.5152 -0.0571 0.0975 0.082 Uiso 1 1 calc R . .
H95B H 0.4659 -0.0409 0.0346 0.082 Uiso 1 1 calc R . .
H95C H 0.4784 -0.0953 0.0489 0.082 Uiso 1 1 calc R . .
C96 C 0.4420(2) -0.10442(14) 0.1549(2) 0.0558(11) Uani 1 1 d . . .
H96A H 0.4815 -0.0982 0.1842 0.084 Uiso 1 1 calc R . .
H96B H 0.4430 -0.1345 0.1338 0.084 Uiso 1 1 calc R . .
H96C H 0.4110 -0.1054 0.1787 0.084 Uiso 1 1 calc R . .
C97 C 0.39969(15) 0.21390(13) 0.44140(15) 0.0347(7) Uani 1 1 d . . .
C98 C 0.39339(17) 0.16121(13) 0.42776(16) 0.0379(8) Uani 1 1 d . . .
H98A H 0.4139 0.1532 0.3949 0.057 Uiso 1 1 calc R . .
H98B H 0.3505 0.1531 0.4129 0.057 Uiso 1 1 calc R . .
H98C H 0.4118 0.1438 0.4668 0.057 Uiso 1 1 calc R . .
C99 C 0.46671(16) 0.22595(14) 0.46422(17) 0.0408(8) Uani 1 1 d . . .
H99A H 0.4712 0.2591 0.4754 0.061 Uiso 1 1 calc R . .
H99B H 0.4865 0.2194 0.4302 0.061 Uiso 1 1 calc R . .
H99C H 0.4855 0.2070 0.5017 0.061 Uiso 1 1 calc R . .
C100 C 0.37078(19) 0.22347(15) 0.49641(17) 0.0480(9) Uani 1 1 d . . .
H10A H 0.3890 0.2029 0.5323 0.072 Uiso 1 1 calc R . .
H10B H 0.3272 0.2175 0.4823 0.072 Uiso 1 1 calc R . .
H10C H 0.3777 0.2561 0.5098 0.072 Uiso 1 1 calc R . .
C101 C 0.26485(19) 0.34942(15) 0.3460(2) 0.0498(10) Uani 1 1 d . . .
C102 C 0.2101(2) 0.32582(19) 0.3629(3) 0.0788(16) Uani 1 1 d . . .
H10D H 0.1827 0.3499 0.3712 0.118 Uiso 1 1 calc R . .
H10E H 0.2244 0.3065 0.4010 0.118 Uiso 1 1 calc R . .
H10F H 0.1886 0.3062 0.3274 0.118 Uiso 1 1 calc R . .
C103 C 0.2962(2) 0.38121(19) 0.3996(3) 0.0793(16) Uani 1 1 d . . .
H10G H 0.3314 0.3955 0.3895 0.119 Uiso 1 1 calc R . .
H10H H 0.3093 0.3631 0.4390 0.119 Uiso 1 1 calc R . .
H10I H 0.2681 0.4057 0.4052 0.119 Uiso 1 1 calc R . .
C104 C 0.2391(3) 0.37757(19) 0.2864(3) 0.0776(16) Uani 1 1 d . . .
H10J H 0.2128 0.4021 0.2955 0.116 Uiso 1 1 calc R . .
H10K H 0.2157 0.3570 0.2530 0.116 Uiso 1 1 calc R . .
H10L H 0.2722 0.3918 0.2720 0.116 Uiso 1 1 calc R . .
C201 C -0.0304(5) 0.2161(4) 0.2686(6) 0.132(3) Uani 0.50 1 d PG . .
C202 C -0.0382(5) 0.1709(4) 0.2886(5) 0.132(3) Uani 0.50 1 d PG . .
H202 H -0.0622 0.1656 0.3176 0.158 Uiso 0.50 1 calc PR . .
C203 C -0.0108(6) 0.1336(3) 0.2662(7) 0.132(3) Uani 0.50 1 d PG . .
H203 H -0.0161 0.1027 0.2798 0.158 Uiso 0.50 1 calc PR . .
C204 C 0.0243(6) 0.1414(3) 0.2238(7) 0.132(3) Uani 0.50 1 d PG . .
H204 H 0.0430 0.1159 0.2085 0.158 Uiso 0.50 1 calc PR . .
C205 C 0.0321(4) 0.1865(4) 0.2039(5) 0.132(3) Uani 0.50 1 d PG . .
H205 H 0.0561 0.1919 0.1749 0.158 Uiso 0.50 1 calc PR . .
C206 C 0.0047(5) 0.2239(3) 0.2263(6) 0.132(3) Uani 0.50 1 d PG . .
H206 H 0.0101 0.2547 0.2126 0.158 Uiso 0.50 1 calc PR . .
C207 C -0.0250(6) 0.2533(7) 0.3012(7) 0.132(3) Uani 0.50 1 d P . .
H20A H 0.0049 0.2486 0.3419 0.197 Uiso 0.50 1 calc PR . .
H20B H -0.0640 0.2614 0.3089 0.197 Uiso 0.50 1 calc PR . .
H20C H -0.0117 0.2787 0.2778 0.197 Uiso 0.50 1 calc PR . .
C301 C 0.4668(10) 0.4548(6) 0.2670(12) 0.204(6) Uani 0.50 1 d PG . .
C302 C 0.4555(9) 0.4645(7) 0.2024(12) 0.204(6) Uani 0.50 1 d PG . .
H302 H 0.4151 0.4682 0.1774 0.245 Uiso 0.50 1 calc PR . .
C303 C 0.5033(13) 0.4687(7) 0.1743(9) 0.204(6) Uani 0.50 1 d PG . .
H303 H 0.4956 0.4752 0.1301 0.245 Uiso 0.50 1 calc PR . .
C304 C 0.5624(11) 0.4633(7) 0.2109(13) 0.204(6) Uani 0.50 1 d PG . .
H304 H 0.5951 0.4661 0.1917 0.245 Uiso 0.50 1 calc PR . .
C305 C 0.5737(9) 0.4537(7) 0.2755(12) 0.204(6) Uani 0.50 1 d PG . .
H305 H 0.6141 0.4500 0.3005 0.245 Uiso 0.50 1 calc PR . .
C306 C 0.5259(13) 0.4494(7) 0.3035(8) 0.204(6) Uani 0.50 1 d PG . .
H306 H 0.5337 0.4429 0.3477 0.245 Uiso 0.50 1 calc PR . .
C307 C 0.4111(14) 0.4367(9) 0.2823(12) 0.204(6) Uani 0.50 1 d P . .
H30A H 0.3753 0.4500 0.2526 0.307 Uiso 0.50 1 calc PR . .
H30B H 0.4114 0.4455 0.3259 0.307 Uiso 0.50 1 calc PR . .
H30C H 0.4099 0.4026 0.2785 0.307 Uiso 0.50 1 calc PR . .
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'
Ba Ba -0.3244 2.2819 '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'
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
O1 Ba1 O2 112.01(7) . .
O1 Ba1 O3 118.79(7) . .
O2 Ba1 O3 73.92(6) . .
O1 Ba1 O4 78.44(8) . .
O2 Ba1 O4 168.56(8) . .
O3 Ba1 O4 105.69(7) . .
O1 Ba1 N2 132.32(8) . .
O2 Ba1 N2 73.28(7) . .
O3 Ba1 N2 108.32(7) . .
O4 Ba1 N2 96.35(8) . .
O1 Ba1 N1 69.09(8) . .
O2 Ba1 N1 96.96(7) . .
O3 Ba1 N1 169.51(7) . .
O4 Ba1 N1 82.19(8) . .
N2 Ba1 N1 63.26(8) . .
O1 Ba1 C31 100.56(8) . .
O2 Ba1 C31 95.12(7) . .
O3 Ba1 C31 24.07(7) . .
O4 Ba1 C31 87.19(8) . .
N2 Ba1 C31 126.74(8) . .
N1 Ba1 C31 166.42(8) . .
O1 Ba1 Ba2 120.55(5) . .
O2 Ba1 Ba2 37.24(5) . .
O3 Ba1 Ba2 36.77(4) . .
O4 Ba1 Ba2 141.83(6) . .
N2 Ba1 Ba2 92.71(5) . .
N1 Ba1 Ba2 134.17(5) . .
C31 Ba1 Ba2 58.32(5) . .
C11 O1 Ba1 146.9(2) . .
C2 N1 C3 111.2(3) . .
C2 N1 C1 110.0(3) . .
C3 N1 C1 107.4(2) . .
C2 N1 Ba1 120.6(2) . .
C3 N1 Ba1 102.53(19) . .
C1 N1 Ba1 104.2(2) . .
N1 C1 C16 116.7(3) . .
N1 C1 H1A 108.1 . .
C16 C1 H1A 108.1 . .
N1 C1 H1B 108.1 . .
C16 C1 H1B 108.1 . .
H1A C1 H1B 107.3 . .
O3 Ba2 O3 154.84(10) 2_655 .
O3 Ba2 O2 123.58(7) 2_655 .
O3 Ba2 O2 75.12(7) . .
O3 Ba2 O2 75.12(7) 2_655 2_655
O3 Ba2 O2 123.58(7) . 2_655
O2 Ba2 O2 94.26(10) . 2_655
O3 Ba2 N3 67.61(7) 2_655 2_655
O3 Ba2 N3 90.22(7) . 2_655
O2 Ba2 N3 161.58(8) . 2_655
O2 Ba2 N3 103.24(8) 2_655 2_655
O3 Ba2 N3 90.22(7) 2_655 .
O3 Ba2 N3 67.61(7) . .
O2 Ba2 N3 103.24(8) . .
O2 Ba2 N3 161.58(8) 2_655 .
N3 Ba2 N3 60.09(13) 2_655 .
O3 Ba2 Ba1 154.68(5) 2_655 .
O3 Ba2 Ba1 38.83(5) . .
O2 Ba2 Ba1 36.38(5) . .
O2 Ba2 Ba1 114.52(5) 2_655 .
N3 Ba2 Ba1 127.62(6) 2_655 .
N3 Ba2 Ba1 83.45(6) . .
O3 Ba2 Ba1 38.83(5) 2_655 2_655
O3 Ba2 Ba1 154.68(5) . 2_655
O2 Ba2 Ba1 114.52(5) . 2_655
O2 Ba2 Ba1 36.38(5) 2_655 2_655
N3 Ba2 Ba1 83.45(6) 2_655 2_655
N3 Ba2 Ba1 127.62(6) . 2_655
Ba1 Ba2 Ba1 146.677(8) . 2_655
C21 O2 Ba1 119.66(18) . .
C21 O2 Ba2 131.27(19) . .
Ba1 O2 Ba2 106.38(7) . .
C5 N2 C4 109.8(3) . .
C5 N2 C6 107.7(3) . .
C4 N2 C6 112.3(3) . .
C5 N2 Ba1 106.6(2) . .
C4 N2 Ba1 113.20(19) . .
C6 N2 Ba1 107.00(18) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C31 O3 Ba2 140.60(19) . .
C31 O3 Ba1 98.42(17) . .
Ba2 O3 Ba1 104.40(7) . .
C8 N3 C9 110.7(3) . .
C8 N3 C7 112.3(3) . .
C9 N3 C7 107.8(3) . .
C8 N3 Ba2 116.4(2) . .
C9 N3 Ba2 101.5(2) . .
C7 N3 Ba2 107.3(2) . .
N1 C3 C4 114.0(3) . .
N1 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N1 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C44 O4 C41 109.4(3) . .
C44 O4 Ba1 140.7(3) . .
C41 O4 Ba1 109.7(2) . .
N2 C4 C3 112.0(3) . .
N2 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C26 113.3(3) . .
N2 C6 H6A 108.9 . .
C26 C6 H6A 108.9 . .
N2 C6 H6B 108.9 . .
C26 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N3 C7 C36 115.6(3) . .
N3 C7 H7A 108.4 . .
C36 C7 H7A 108.4 . .
N3 C7 H7B 108.4 . .
C36 C7 H7B 108.4 . .
H7A C7 H7B 107.4 . .
N3 C8 C8 111.6(3) . 2_655
N3 C8 H8A 109.3 . .
C8 C8 H8A 109.3 2_655 .
N3 C8 H8B 109.3 . .
C8 C8 H8B 109.3 2_655 .
H8A C8 H8B 108.0 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C11 C16 119.9(3) . .
O1 C11 C12 122.2(3) . .
C16 C11 C12 117.8(3) . .
C13 C12 C11 118.6(3) . .
C13 C12 C81 121.3(3) . .
C11 C12 C81 120.0(3) . .
C14 C13 C12 124.3(3) . .
C14 C13 H13 117.9 . .
C12 C13 H13 117.9 . .
C13 C14 C15 116.4(3) . .
C13 C14 C85 120.8(3) . .
C15 C14 C85 122.6(3) . .
C14 C15 C16 121.8(3) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C16 C11 120.9(3) . .
C15 C16 C1 118.0(3) . .
C11 C16 C1 120.9(3) . .
O2 C21 C26 119.6(3) . .
O2 C21 C22 122.5(3) . .
C26 C21 C22 117.9(3) . .
C23 C22 C21 117.8(3) . .
C23 C22 C89 120.1(3) . .
C21 C22 C89 122.0(3) . .
C22 C23 C24 125.0(3) . .
C22 C23 H23 117.5 . .
C24 C23 H23 117.5 . .
C25 C24 C23 116.1(3) . .
C25 C24 C93 124.2(3) . .
C23 C24 C93 119.7(3) . .
C24 C25 C26 122.5(3) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C21 120.6(3) . .
C25 C26 C6 118.4(3) . .
C21 C26 C6 121.1(3) . .
O3 C31 C36 119.0(3) . .
O3 C31 C32 123.8(3) . .
C36 C31 C32 117.2(3) . .
O3 C31 Ba1 57.51(15) . .
C36 C31 Ba1 102.5(2) . .
C32 C31 Ba1 109.0(2) . .
C33 C32 C31 118.5(3) . .
C33 C32 C97 119.3(3) . .
C31 C32 C97 122.1(3) . .
C32 C33 C34 124.1(3) . .
C32 C33 H33 117.9 . .
C34 C33 H33 117.9 . .
C35 C34 C33 116.7(3) . .
C35 C34 C101 123.6(3) . .
C33 C34 C101 119.7(3) . .
C34 C35 C36 121.9(3) . .
C34 C35 H35 119.0 . .
C36 C35 H35 119.0 . .
C35 C36 C31 121.5(3) . .
C35 C36 C7 117.9(3) . .
C31 C36 C7 120.6(3) . .
O4 C41 C42 106.0(4) . .
O4 C41 H41A 110.5 . .
C42 C41 H41A 110.5 . .
O4 C41 H41B 110.5 . .
C42 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
C43A C42 C43 36.4(7) . .
C43A C42 C41 107.2(6) . .
C43 C42 C41 102.3(7) . .
C43A C42 H42A 76.3 . .
C43 C42 H42A 111.3 . .
C41 C42 H42A 111.3 . .
C43A C42 H42B 135.0 . .
C43 C42 H42B 111.3 . .
C41 C42 H42B 111.3 . .
H42A C42 H42B 109.2 . .
C44 C43 C42 105.3(9) . .
C44 C43 H43C 110.7 . .
C42 C43 H43C 110.7 . .
C44 C43 H43D 110.7 . .
C42 C43 H43D 110.7 . .
H43C C43 H43D 108.8 . .
C42 C43A C44 104.4(8) . .
C42 C43A H43A 110.9 . .
C44 C43A H43A 110.9 . .
C42 C43A H43B 110.9 . .
C44 C43A H43B 110.9 . .
H43A C43A H43B 108.9 . .
O4 C44 C43 105.6(7) . .
O4 C44 C43A 104.7(7) . .
C43 C44 C43A 35.1(7) . .
O4 C44 H44A 110.6 . .
C43 C44 H44A 110.6 . .
C43A C44 H44A 78.7 . .
O4 C44 H44B 110.6 . .
C43 C44 H44B 110.6 . .
C43A C44 H44B 137.6 . .
H44A C44 H44B 108.7 . .
C56 C51 C52 118.3(5) . .
C56 C51 C57 120.3(5) . .
C52 C51 C57 121.3(6) . .
C53 C52 C51 121.7(5) . .
C53 C52 H52 119.1 . .
C51 C52 H52 119.1 . .
C52 C53 C54 120.5(5) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 119.1(5) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C54 C55 C56 120.4(5) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C51 C56 C55 120.0(5) . .
C51 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C12 C81 C84 109.7(3) . .
C12 C81 C82 112.9(3) . .
C84 C81 C82 107.2(3) . .
C12 C81 C83 110.9(3) . .
C84 C81 C83 109.0(3) . .
C82 C81 C83 106.9(3) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C88 C85 C86 110.5(5) . .
C88 C85 C87 107.9(4) . .
C86 C85 C87 107.4(4) . .
C88 C85 C14 111.7(4) . .
C86 C85 C14 108.3(4) . .
C87 C85 C14 110.8(3) . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C85 C87 H87A 109.5 . .
C85 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C85 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C85 C88 H88A 109.5 . .
C85 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C85 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C92 C89 C90 111.2(5) . .
C92 C89 C91 106.2(4) . .
C90 C89 C91 105.4(4) . .
C92 C89 C22 110.7(3) . .
C90 C89 C22 110.8(3) . .
C91 C89 C22 112.2(3) . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C89 C91 H91A 109.5 . .
C89 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C89 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 H92A 109.5 . .
C89 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C89 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C96 C93 C24 112.1(3) . .
C96 C93 C94 108.9(3) . .
C24 C93 C94 108.7(3) . .
C96 C93 C95 108.7(3) . .
C24 C93 C95 109.8(3) . .
C94 C93 C95 108.6(3) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C93 C96 H96A 109.5 . .
C93 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C93 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C99 C97 C100 107.9(3) . .
C99 C97 C98 108.7(3) . .
C100 C97 C98 106.7(3) . .
C99 C97 C32 108.8(3) . .
C100 C97 C32 112.8(3) . .
C98 C97 C32 111.8(3) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C97 C100 H10A 109.5 . .
C97 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C97 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C103 C101 C104 110.1(4) . .
C103 C101 C34 110.0(3) . .
C104 C101 C34 112.9(3) . .
C103 C101 C102 109.3(4) . .
C104 C101 C102 106.1(4) . .
C34 C101 C102 108.2(3) . .
C101 C102 H10D 109.5 . .
C101 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
C101 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C101 C103 H10G 109.5 . .
C101 C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C101 C103 H10I 109.5 . .
H10G C103 H10I 109.5 . .
H10H C103 H10I 109.5 . .
C101 C104 H10J 109.5 . .
C101 C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
C101 C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
C207 C201 C202 127.6(12) . .
C207 C201 C206 104.2(10) . .
C202 C201 C206 120.0 . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.0 . .
C202 C203 H203 120.0 . .
C204 C203 H203 120.0 . .
C205 C204 C203 120.0 . .
C205 C204 H204 120.0 . .
C203 C204 H204 120.0 . .
C204 C205 C206 120.0 . .
C204 C205 H205 120.0 . .
C206 C205 H205 120.0 . .
C205 C206 C201 120.0 . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
C201 C207 H20A 109.5 . .
C201 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C201 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
C302 C301 C306 120.0 . .
C302 C301 C307 110(2) . .
C306 C301 C307 127(2) . .
C301 C302 C303 120.0 . .
C301 C302 C304 24.1(17) . 2_655
C303 C302 C304 141(2) . 2_655
C301 C302 H302 120.0 . .
C303 C302 H302 120.0 . .
C304 C302 H302 97.6 2_655 .
C302 C303 C304 120.0 . .
C302 C303 H303 120.0 . .
C304 C303 H303 120.0 . .
C305 C304 C303 120.0 . .
C305 C304 C302 25.0(12) . 2_655
C303 C304 C302 97.4(14) . 2_655
C305 C304 H304 120.0 . .
C303 C304 H304 120.0 . .
C302 C304 H304 141.0 2_655 .
C306 C305 C304 120.0 . .
C306 C305 H305 120.0 . .
C304 C305 H305 120.0 . .
C305 C306 C301 120.0 . .
C305 C306 H306 120.0 . .
C301 C306 H306 120.0 . .
C301 C307 H30A 109.5 . .
C301 C307 H30B 109.5 . .
H30A C307 H30B 109.5 . .
C301 C307 H30C 109.5 . .
H30A C307 H30C 109.5 . .
H30B C307 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.434(2) .
Ba1 O2 2.629(2) .
Ba1 O3 2.753(2) .
Ba1 O4 2.872(3) .
Ba1 N2 2.904(3) .
Ba1 N1 2.941(3) .
Ba1 C31 3.228(3) .
Ba1 Ba2 4.2526(2) .
O1 C11 1.316(4) .
N1 C2 1.462(4) .
N1 C3 1.471(4) .
N1 C1 1.492(4) .
C1 C16 1.513(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Ba2 O3 2.628(2) 2_655
Ba2 O3 2.628(2) .
Ba2 O2 2.682(2) .
Ba2 O2 2.682(2) 2_655
Ba2 N3 2.916(3) 2_655
Ba2 N3 2.916(3) .
Ba2 Ba1 4.2526(2) 2_655
O2 C21 1.338(4) .
N2 C5 1.467(4) .
N2 C4 1.473(4) .
N2 C6 1.500(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C31 1.331(4) .
N3 C8 1.466(5) .
N3 C9 1.472(5) .
N3 C7 1.479(5) .
C3 C4 1.520(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O4 C44 1.433(5) .
O4 C41 1.439(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C26 1.501(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C36 1.509(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C8 1.538(8) 2_655
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C11 C16 1.412(5) .
C11 C12 1.424(5) .
C12 C13 1.392(5) .
C12 C81 1.531(5) .
C13 C14 1.388(5) .
C13 H13 0.9500 .
C14 C15 1.395(5) .
C14 C85 1.544(5) .
C15 C16 1.398(5) .
C15 H15 0.9500 .
C21 C26 1.415(5) .
C21 C22 1.434(4) .
C22 C23 1.383(5) .
C22 C89 1.532(5) .
C23 C24 1.394(5) .
C23 H23 0.9500 .
C24 C25 1.378(5) .
C24 C93 1.530(5) .
C25 C26 1.395(5) .
C25 H25 0.9500 .
C31 C36 1.415(5) .
C31 C32 1.428(4) .
C32 C33 1.392(5) .
C32 C97 1.545(5) .
C33 C34 1.393(5) .
C33 H33 0.9500 .
C34 C35 1.378(5) .
C34 C101 1.539(5) .
C35 C36 1.388(5) .
C35 H35 0.9500 .
C41 C42 1.514(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43A 1.422(16) .
C42 C43 1.480(19) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.462(14) .
C43 H43C 0.9900 .
C43 H43D 0.9900 .
C43A C44 1.537(15) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C51 C56 1.358(7) .
C51 C52 1.382(7) .
C51 C57 1.494(8) .
C52 C53 1.348(8) .
C52 H52 0.9500 .
C53 C54 1.375(8) .
C53 H53 0.9500 .
C54 C55 1.354(8) .
C54 H54 0.9500 .
C55 C56 1.409(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C81 C84 1.537(5) .
C81 C82 1.537(5) .
C81 C83 1.539(5) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 C88 1.511(7) .
C85 C86 1.534(7) .
C85 C87 1.536(6) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C92 1.496(6) .
C89 C90 1.510(5) .
C89 C91 1.526(5) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C96 1.529(6) .
C93 C94 1.537(5) .
C93 C95 1.544(5) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C99 1.526(5) .
C97 C100 1.535(5) .
C97 C98 1.538(5) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C103 1.508(6) .
C101 C104 1.512(6) .
C101 C102 1.551(7) .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C103 H10I 0.9800 .
C104 H10J 0.9800 .
C104 H10K 0.9800 .
C104 H10L 0.9800 .
C201 C207 1.269(18) .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.3900 .
C204 H204 0.9500 .
C205 C206 1.3900 .
C205 H205 0.9500 .
C206 H206 0.9500 .
C207 H20A 0.9800 .
C207 H20B 0.9800 .
C207 H20C 0.9800 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C301 C307 1.49(3) .
C302 C303 1.3900 .
C302 C304 2.03(5) 2_655
C302 H302 0.9500 .
C303 C304 1.3900 .
C303 H303 0.9500 .
C304 C305 1.3900 .
C304 C302 2.03(4) 2_655
C304 H304 0.9500 .
C305 C306 1.3900 .
C305 H305 0.9500 .
C306 H306 0.9500 .
C307 H30A 0.9800 .
C307 H30B 0.9800 .
C307 H30C 0.9800 .
