#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512747.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_1512747
loop_
_publ_author_name
'Timothy J. Boyle'
'Leigh Anna M. Steele'
'Alia Saad'
_publ_section_title
;
 Synthesis and characterization of the heavy alkaline earth aryloxide
 congeners
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              259
_journal_page_last               268
_journal_paper_doi               10.1016/j.ica.2012.07.019
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C78 H84 Ba3 N6 O6, 2(C57 H61 Ba2 N5 O4)'
_chemical_formula_sum            'C192 H206 Ba7 N16 O14'
_chemical_formula_weight         3923.11
_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
_cell_angle_alpha                92.484(2)
_cell_angle_beta                 98.851(2)
_cell_angle_gamma                104.2850(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0462(3)
_cell_length_b                   13.2414(3)
_cell_length_c                   27.9351(8)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.52
_cell_volume                     4604.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            89991
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         0.74
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.766
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         16686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                11633
_reflns_number_total             16686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-259-268-4.cif
_cod_data_source_block           aml11ag122as_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512747
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 1.02275(3) 0.25168(3) 0.168131(16) 0.04109(15) Uani 1 1 d .
Ba2 Ba 0.75805(3) 0.05258(3) 0.158596(17) 0.04238(15) Uani 1 1 d .
Ba3 Ba 0.5000 0.5000 0.5000 0.03674(17) Uani 1 2 d S
Ba4 Ba 0.67114(3) 0.68948(3) 0.427510(17) 0.04446(16) Uani 1 1 d .
N1 N 1.2348(5) 0.2994(6) 0.2326(2) 0.0575(17) Uani 1 1 d .
N2 N 1.1758(6) 0.2456(5) 0.0978(3) 0.0607(19) Uani 1 1 d .
N3 N 1.1100(6) 0.4684(5) 0.1525(3) 0.069(2) Uani 1 1 d .
N4 N 0.5677(6) 0.0931(7) 0.1015(4) 0.088(3) Uani 1 1 d .
N5 N 0.6226(6) 0.0408(6) 0.2332(3) 0.0627(19) Uani 1 1 d .
N6 N 0.8991(5) 0.7394(6) 0.4170(4) 0.084(3) Uani 1 1 d .
N7 N 0.7293(5) 0.9206(5) 0.4401(3) 0.0554(17) Uani 1 1 d .
N8 N 0.6352(6) 0.7067(5) 0.3212(3) 0.0569(17) Uani 1 1 d .
O1 O 0.8559(4) 0.1813(4) 0.09994(18) 0.0478(12) Uani 1 1 d .
O2 O 0.8521(4) 0.2317(4) 0.21160(18) 0.0433(12) Uani 1 1 d .
O3 O 0.6865(5) -0.1348(4) 0.1303(2) 0.0644(16) Uani 1 1 d .
O4 O 0.9690(4) 0.0607(4) 0.18848(18) 0.0458(12) Uani 1 1 d .
O5 O 0.6451(4) 0.4943(4) 0.44295(19) 0.0457(12) Uani 1 1 d .
O6 O 0.4647(3) 0.6210(3) 0.42727(16) 0.0368(10) Uani 1 1 d .
O7 O 0.6536(4) 0.6890(5) 0.5182(2) 0.0631(16) Uani 1 1 d .
C1 C 0.8652(6) 0.1825(6) 0.0540(3) 0.0454(17) Uani 1 1 d .
C2 C 0.8635(7) 0.2741(7) 0.0290(3) 0.061(2) Uani 1 1 d .
C3 C 0.8795(8) 0.2755(8) -0.0189(3) 0.072(3) Uani 1 1 d .
H3 H 0.8817 0.3378 -0.0348 0.087 Uiso 1 1 calc R
C4 C 0.8923(8) 0.1889(9) -0.0441(4) 0.079(3) Uani 1 1 d .
H4 H 0.9017 0.1905 -0.0771 0.094 Uiso 1 1 calc R
C5 C 0.8911(7) 0.0987(8) -0.0199(3) 0.066(2) Uani 1 1 d .
H5 H 0.9015 0.0391 -0.0367 0.079 Uiso 1 1 calc R
C6 C 0.8755(6) 0.0933(7) 0.0276(3) 0.0486(19) Uani 1 1 d .
C7 C 0.8730(7) -0.0066(7) 0.0534(3) 0.058(2) Uani 1 1 d .
H7A H 0.8016 -0.0341 0.0617 0.087 Uiso 1 1 calc .
H7B H 0.9268 0.0091 0.0832 0.087 Uiso 1 1 calc .
H7C H 0.8892 -0.0589 0.0319 0.087 Uiso 1 1 calc .
C8 C 0.8516(10) 0.3711(8) 0.0558(4) 0.088(3) Uani 1 1 d .
H8A H 0.8720 0.4313 0.0368 0.132 Uiso 1 1 calc .
H8B H 0.8982 0.3837 0.0876 0.132 Uiso 1 1 calc .
H8C H 0.7767 0.3613 0.0601 0.132 Uiso 1 1 calc .
C9 C 0.8641(6) 0.3301(5) 0.2293(3) 0.0397(16) Uani 1 1 d .
C10 C 0.9453(6) 0.3757(6) 0.2683(3) 0.0493(19) Uani 1 1 d .
C11 C 0.9600(7) 0.4800(6) 0.2831(3) 0.058(2) Uani 1 1 d .
H11 H 1.0162 0.5120 0.3092 0.070 Uiso 1 1 calc R
C12 C 0.8959(8) 0.5386(7) 0.2613(4) 0.072(3) Uani 1 1 d .
H12 H 0.9095 0.6106 0.2718 0.086 Uiso 1 1 calc R
C13 C 0.8122(8) 0.4942(6) 0.2245(3) 0.059(2) Uani 1 1 d .
H13 H 0.7659 0.5344 0.2106 0.071 Uiso 1 1 calc R
C14 C 0.7951(6) 0.3893(6) 0.2074(3) 0.0454(17) Uani 1 1 d .
C15 C 0.7023(7) 0.3376(7) 0.1676(3) 0.061(2) Uani 1 1 d .
H15A H 0.6694 0.3908 0.1533 0.091 Uiso 1 1 calc .
H15B H 0.6488 0.2866 0.1813 0.091 Uiso 1 1 calc .
H15C H 0.7285 0.3019 0.1424 0.091 Uiso 1 1 calc .
C16 C 1.0102(7) 0.3118(7) 0.2959(3) 0.063(2) Uani 1 1 d .
H16A H 1.0478 0.3506 0.3269 0.095 Uiso 1 1 calc .
H16B H 1.0627 0.2973 0.2768 0.095 Uiso 1 1 calc .
H16C H 0.9625 0.2458 0.3022 0.095 Uiso 1 1 calc .
C17 C 1.0092(5) -0.0045(5) 0.2166(3) 0.0403(16) Uani 1 1 d .
C18 C 1.0933(6) -0.0422(6) 0.2059(3) 0.0466(18) Uani 1 1 d .
C19 C 1.1357(6) -0.1098(6) 0.2369(3) 0.056(2) Uani 1 1 d .
H19 H 1.1957 -0.1330 0.2300 0.068 Uiso 1 1 calc R
C20 C 1.0912(7) -0.1416(7) 0.2765(4) 0.067(3) Uani 1 1 d .
H20 H 1.1172 -0.1893 0.2965 0.081 Uiso 1 1 calc R
C21 C 1.0084(6) -0.1035(6) 0.2870(3) 0.0506(19) Uani 1 1 d .
H21 H 0.9790 -0.1246 0.3151 0.061 Uiso 1 1 calc R
C22 C 0.9649(6) -0.0358(5) 0.2588(3) 0.0439(17) Uani 1 1 d .
C23 C 0.8746(7) 0.0041(7) 0.2722(3) 0.063(2) Uani 1 1 d .
H23A H 0.8069 -0.0358 0.2523 0.095 Uiso 1 1 calc .
H23B H 0.8865 0.0782 0.2664 0.095 Uiso 1 1 calc .
H23C H 0.8711 -0.0042 0.3066 0.095 Uiso 1 1 calc .
C24 C 1.1418(7) -0.0098(7) 0.1610(3) 0.059(2) Uani 1 1 d .
H24A H 1.0867 -0.0325 0.1319 0.088 Uiso 1 1 calc .
H24B H 1.2009 -0.0424 0.1589 0.088 Uiso 1 1 calc .
H24C H 1.1691 0.0665 0.1634 0.088 Uiso 1 1 calc .
C25 C 0.6595(7) -0.2331(6) 0.1117(3) 0.053(2) Uani 1 1 d .
C26 C 0.7367(8) -0.2914(6) 0.1125(3) 0.060(2) Uani 1 1 d .
C27 C 0.7002(9) -0.3961(7) 0.0934(3) 0.071(3) Uani 1 1 d .
H27 H 0.7508 -0.4368 0.0937 0.085 Uiso 1 1 calc R
C28 C 0.5951(10) -0.4423(8) 0.0745(4) 0.086(3) Uani 1 1 d .
H28 H 0.5729 -0.5139 0.0624 0.103 Uiso 1 1 calc R
C29 C 0.5236(9) -0.3839(8) 0.0733(4) 0.083(3) Uani 1 1 d .
H29 H 0.4508 -0.4156 0.0596 0.100 Uiso 1 1 calc R
C30 C 0.4706(8) -0.2167(10) 0.0918(5) 0.093(4) Uani 1 1 d .
H30A H 0.4066 -0.2484 0.0675 0.140 Uiso 1 1 calc .
H30B H 0.5024 -0.1454 0.0841 0.140 Uiso 1 1 calc .
H30C H 0.4505 -0.2146 0.1241 0.140 Uiso 1 1 calc .
C31 C 0.5510(8) -0.2809(6) 0.0911(3) 0.062(2) Uani 1 1 d .
C32 C 0.8526(8) -0.2400(8) 0.1330(4) 0.072(3) Uani 1 1 d .
H32A H 0.8874 -0.2027 0.1079 0.108 Uiso 1 1 calc .
H32B H 0.8892 -0.2935 0.1437 0.108 Uiso 1 1 calc .
H32C H 0.8566 -0.1905 0.1607 0.108 Uiso 1 1 calc .
C33 C 1.2541(9) 0.2147(8) 0.2472(4) 0.082(3) Uani 1 1 d .
H33 H 1.1945 0.1598 0.2513 0.099 Uiso 1 1 calc R
C34 C 1.3544(10) 0.1970(9) 0.2575(6) 0.112(5) Uani 1 1 d .
H34 H 1.3633 0.1315 0.2674 0.135 Uiso 1 1 calc R
C35 C 1.4418(10) 0.2774(10) 0.2529(6) 0.112(5) Uani 1 1 d .
H35 H 1.5125 0.2683 0.2590 0.134 Uiso 1 1 calc R
C36 C 1.4243(7) 0.3673(9) 0.2398(4) 0.079(3) Uani 1 1 d .
H36 H 1.4828 0.4250 0.2376 0.095 Uiso 1 1 calc R
C37 C 1.3214(7) 0.3765(7) 0.2296(3) 0.063(2) Uani 1 1 d .
H37 H 1.3107 0.4415 0.2198 0.076 Uiso 1 1 calc R
C38 C 1.2829(7) 0.2623(7) 0.1133(4) 0.068(2) Uani 1 1 d .
H38 H 1.3074 0.2464 0.1452 0.082 Uiso 1 1 calc R
C39 C 1.3576(9) 0.3016(9) 0.0842(4) 0.085(3) Uani 1 1 d .
H39 H 1.4322 0.3137 0.0962 0.101 Uiso 1 1 calc R
C40 C 1.3225(9) 0.3230(10) 0.0376(5) 0.101(4) Uani 1 1 d .
H40 H 1.3724 0.3508 0.0171 0.121 Uiso 1 1 calc R
C41 C 1.2148(8) 0.3038(8) 0.0213(4) 0.078(3) Uani 1 1 d .
H41 H 1.1887 0.3156 -0.0111 0.094 Uiso 1 1 calc R
C42 C 1.1444(8) 0.2671(8) 0.0525(4) 0.071(3) Uani 1 1 d .
H42 H 1.0697 0.2566 0.0412 0.086 Uiso 1 1 calc R
C43 C 1.1971(8) 0.5081(7) 0.1336(4) 0.073(3) Uani 1 1 d .
H43 H 1.2280 0.4599 0.1186 0.088 Uiso 1 1 calc R
C44 C 1.2444(9) 0.6074(7) 0.1339(4) 0.084(3) Uani 1 1 d .
H44 H 1.3086 0.6299 0.1209 0.101 Uiso 1 1 calc R
C45 C 1.1966(10) 0.6805(8) 0.1542(4) 0.083(3) Uani 1 1 d .
H45 H 1.2276 0.7536 0.1554 0.100 Uiso 1 1 calc R
C46 C 1.1044(8) 0.6418(7) 0.1720(3) 0.064(2) Uani 1 1 d .
H46 H 1.0683 0.6882 0.1847 0.077 Uiso 1 1 calc R
C47 C 1.0647(7) 0.5377(7) 0.1716(3) 0.064(2) Uani 1 1 d .
H47 H 1.0020 0.5124 0.1854 0.077 Uiso 1 1 calc R
C48 C 0.5808(14) 0.139(2) 0.0610(5) 0.177(7) Uani 1 1 d .
H48 H 0.6487 0.1787 0.0555 0.212 Uiso 1 1 calc R
C49 C 0.4861(14) 0.1249(19) 0.0265(5) 0.177(7) Uani 1 1 d .
H49 H 0.4902 0.1541 -0.0038 0.212 Uiso 1 1 calc R
C50 C 0.3898(12) 0.0708(18) 0.0356(6) 0.148(8) Uani 1 1 d .
H50 H 0.3280 0.0577 0.0110 0.177 Uiso 1 1 calc R
C51 C 0.3820(11) 0.0365(12) 0.0786(8) 0.131(6) Uani 1 1 d .
H51 H 0.3139 0.0056 0.0869 0.158 Uiso 1 1 calc R
C52 C 0.4692(9) 0.0458(10) 0.1092(6) 0.121(5) Uani 1 1 d .
H52 H 0.4631 0.0168 0.1395 0.145 Uiso 1 1 calc R
C53 C 0.6438(12) 0.1162(12) 0.2681(5) 0.114(4) Uani 1 1 d .
H53 H 0.6928 0.1804 0.2643 0.137 Uiso 1 1 calc R
C54 C 0.6001(12) 0.1085(10) 0.3095(5) 0.112(5) Uani 1 1 d .
H54 H 0.6175 0.1632 0.3348 0.134 Uiso 1 1 calc R
C55 C 0.5247(12) 0.0092(12) 0.3111(5) 0.114(4) Uani 1 1 d .
H55 H 0.4878 -0.0015 0.3379 0.137 Uiso 1 1 calc R
C56 C 0.5056(12) -0.0666(10) 0.2769(6) 0.137(7) Uani 1 1 d .
H56 H 0.4594 -0.1333 0.2793 0.164 Uiso 1 1 calc R
C57 C 0.5541(8) -0.0459(10) 0.2383(5) 0.093(4) Uani 1 1 d .
H57 H 0.5370 -0.0993 0.2124 0.112 Uiso 1 1 calc R
C58 C 0.7247(5) 0.4531(5) 0.4340(3) 0.0351(15) Uani 1 1 d .
C59 C 0.8193(6) 0.3864(5) 0.3768(3) 0.0464(19) Uani 1 1 d .
H59 H 0.8246 0.3663 0.3444 0.056 Uiso 1 1 calc R
C60 C 0.7312(6) 0.4242(5) 0.3858(3) 0.0423(17) Uani 1 1 d .
C61 C 0.8963(6) 0.3786(6) 0.4139(3) 0.055(2) Uani 1 1 d .
H61 H 0.9562 0.3550 0.4072 0.066 Uiso 1 1 calc R
C62 C 0.8886(6) 0.4045(6) 0.4611(3) 0.0482(19) Uani 1 1 d .
H62 H 0.9431 0.3981 0.4867 0.058 Uiso 1 1 calc R
C63 C 0.8021(5) 0.4400(5) 0.4722(3) 0.0402(16) Uani 1 1 d .
C64 C 0.7916(6) 0.4646(7) 0.5238(3) 0.053(2) Uani 1 1 d .
H64A H 0.7289 0.4146 0.5319 0.079 Uiso 1 1 calc .
H64B H 0.7828 0.5357 0.5278 0.079 Uiso 1 1 calc .
H64C H 0.8564 0.4595 0.5455 0.079 Uiso 1 1 calc .
C65 C 0.6481(8) 0.4329(7) 0.3439(3) 0.063(2) Uani 1 1 d .
H65A H 0.6672 0.4094 0.3135 0.094 Uiso 1 1 calc .
H65B H 0.6447 0.5059 0.3429 0.094 Uiso 1 1 calc .
H65C H 0.5781 0.3890 0.3479 0.094 Uiso 1 1 calc .
C66 C 0.3934(5) 0.6297(5) 0.3893(2) 0.0290(13) Uani 1 1 d .
C67 C 0.3784(5) 0.7295(5) 0.3795(2) 0.0314(14) Uani 1 1 d .
C68 C 0.3074(5) 0.7382(5) 0.3376(3) 0.0409(16) Uani 1 1 d .
H68 H 0.3000 0.8056 0.3300 0.049 Uiso 1 1 calc R
C69 C 0.2484(6) 0.6527(6) 0.3072(3) 0.0437(17) Uani 1 1 d .
H69 H 0.2003 0.6605 0.2792 0.052 Uiso 1 1 calc R
C70 C 0.2605(5) 0.5539(6) 0.3181(3) 0.0411(16) Uani 1 1 d .
H70 H 0.2201 0.4942 0.2973 0.049 Uiso 1 1 calc R
C71 C 0.3308(5) 0.5411(5) 0.3591(2) 0.0344(15) Uani 1 1 d .
C72 C 0.3428(8) 0.4347(7) 0.3705(4) 0.082(2) Uani 1 1 d .
H72A H 0.3080 0.3844 0.3424 0.123 Uiso 1 1 calc .
H72B H 0.3090 0.4134 0.3987 0.123 Uiso 1 1 calc .
H72C H 0.4192 0.4366 0.3777 0.123 Uiso 1 1 calc .
C73 C 0.4425(6) 0.8253(6) 0.4112(3) 0.0474(18) Uani 1 1 d .
H73A H 0.5127 0.8497 0.4012 0.071 Uiso 1 1 calc .
H73B H 0.4524 0.8086 0.4451 0.071 Uiso 1 1 calc .
H73C H 0.4042 0.8804 0.4079 0.071 Uiso 1 1 calc .
C74 C 0.6868(10) 0.7627(8) 0.5543(4) 0.089(2) Uani 1 1 d .
C75 C 0.7967(10) 0.8039(8) 0.5724(4) 0.094(3) Uani 1 1 d .
C76 C 0.8333(10) 0.8792(7) 0.6129(4) 0.094(3) Uani 1 1 d .
H76 H 0.9055 0.8999 0.6293 0.113 Uiso 1 1 calc R
C77 C 0.7441(10) 0.9230(8) 0.6269(4) 0.089(2) Uani 1 1 d .
H77 H 0.7631 0.9861 0.6475 0.107 Uiso 1 1 calc R
C78 C 0.6461(12) 0.8798(8) 0.6125(5) 0.114(4) Uani 1 1 d .
H78 H 0.5943 0.9023 0.6277 0.137 Uiso 1 1 calc R
C79 C 0.6120(12) 0.8011(8) 0.5756(5) 0.114(4) Uani 1 1 d .
C80 C 0.4966(11) 0.7588(9) 0.5576(5) 0.097(4) Uani 1 1 d .
H80A H 0.4751 0.6852 0.5642 0.146 Uiso 1 1 calc .
H80B H 0.4816 0.7646 0.5225 0.146 Uiso 1 1 calc .
H80C H 0.4562 0.7986 0.5742 0.146 Uiso 1 1 calc .
C81 C 0.8776(8) 0.7674(7) 0.5489(4) 0.082(2) Uani 1 1 d .
H81A H 0.8553 0.6910 0.5430 0.123 Uiso 1 1 calc .
H81B H 0.9475 0.7884 0.5704 0.123 Uiso 1 1 calc .
H81C H 0.8832 0.7988 0.5180 0.123 Uiso 1 1 calc .
C82 C 0.9634(7) 0.8336(7) 0.4317(5) 0.097(4) Uani 1 1 d .
H82 H 0.9329 0.8852 0.4441 0.117 Uiso 1 1 calc R
C83 C 1.0705(7) 0.8610(8) 0.4300(4) 0.082(3) Uani 1 1 d .
H83 H 1.1140 0.9281 0.4428 0.099 Uiso 1 1 calc R
C84 C 1.1127(7) 0.7910(8) 0.4097(4) 0.068(3) Uani 1 1 d .
H84 H 1.1860 0.8093 0.4060 0.082 Uiso 1 1 calc R
C85 C 1.0507(7) 0.6949(7) 0.3946(3) 0.056(2) Uani 1 1 d .
H85 H 1.0805 0.6435 0.3814 0.068 Uiso 1 1 calc R
C86 C 0.9434(7) 0.6708(6) 0.3983(3) 0.058(2) Uani 1 1 d .
H86 H 0.9000 0.6026 0.3871 0.070 Uiso 1 1 calc R
C87 C 0.7713(8) 0.9821(8) 0.4075(4) 0.081(3) Uani 1 1 d .
H87 H 0.7934 0.9501 0.3811 0.097 Uiso 1 1 calc R
C88 C 0.7844(8) 1.0875(8) 0.4096(4) 0.082(3) Uani 1 1 d .
H88 H 0.8178 1.1281 0.3863 0.098 Uiso 1 1 calc R
C89 C 0.7481(8) 1.1335(7) 0.4464(4) 0.075(3) Uani 1 1 d .
H89 H 0.7539 1.2065 0.4487 0.091 Uiso 1 1 calc R
C90 C 0.7032(8) 1.0712(7) 0.4797(4) 0.068(2) Uani 1 1 d .
H90 H 0.6775 1.1002 0.5057 0.082 Uiso 1 1 calc R
C91 C 0.6962(6) 0.9650(6) 0.4746(3) 0.0503(19) Uani 1 1 d .
H91 H 0.6652 0.9225 0.4979 0.060 Uiso 1 1 calc R
C92 C 0.5386(7) 0.6701(6) 0.2928(3) 0.055(2) Uani 1 1 d .
H92 H 0.4775 0.6520 0.3083 0.066 Uiso 1 1 calc R
C93 C 0.5223(8) 0.6573(7) 0.2435(3) 0.062(2) Uani 1 1 d .
H93 H 0.4524 0.6299 0.2252 0.075 Uiso 1 1 calc R
C94 C 0.6098(10) 0.6852(8) 0.2212(4) 0.080(3) Uani 1 1 d .
H94 H 0.6014 0.6781 0.1867 0.096 Uiso 1 1 calc R
C95 C 0.7099(9) 0.7236(7) 0.2486(5) 0.078(3) Uani 1 1 d .
H95 H 0.7716 0.7425 0.2335 0.094 Uiso 1 1 calc R
C96 C 0.7186(7) 0.7340(6) 0.2978(4) 0.062(2) Uani 1 1 d .
H96 H 0.7879 0.7623 0.3166 0.074 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'
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 O1 80.72(16) . .
O4 Ba1 O2 73.39(15) . .
O1 Ba1 O2 74.05(15) . .
O4 Ba1 N3 172.7(2) . .
O1 Ba1 N3 106.2(2) . .
O2 Ba1 N3 110.49(18) . .
O4 Ba1 N1 94.11(19) . .
O1 Ba1 N1 166.56(17) . .
O2 Ba1 N1 116.55(17) . .
N3 Ba1 N1 78.6(2) . .
O4 Ba1 N2 102.52(17) . .
O1 Ba1 N2 91.97(18) . .
O2 Ba1 N2 165.82(18) . .
N3 Ba1 N2 75.2(2) . .
N1 Ba1 N2 77.0(2) . .
O4 Ba1 C9 95.48(16) . .
O1 Ba1 C9 86.69(17) . .
O2 Ba1 C9 24.09(15) . .
N3 Ba1 C9 87.44(19) . .
N1 Ba1 C9 106.24(18) . .
N2 Ba1 C9 161.50(19) . .
O4 Ba1 Ba2 46.49(11) . .
O1 Ba1 Ba2 44.90(11) . .
O2 Ba1 Ba2 44.88(10) . .
N3 Ba1 Ba2 140.59(17) . .
N1 Ba1 Ba2 136.47(15) . .
N2 Ba1 Ba2 122.61(13) . .
C9 Ba1 Ba2 67.93(12) . .
O3 Ba2 O2 164.07(18) . .
O3 Ba2 O1 118.73(17) . .
O2 Ba2 O1 73.48(15) . .
O3 Ba2 O4 100.60(18) . .
O2 Ba2 O4 71.04(15) . .
O1 Ba2 O4 77.09(15) . .
O3 Ba2 N4 88.7(2) . .
O2 Ba2 N4 103.81(19) . .
O1 Ba2 N4 82.0(2) . .
O4 Ba2 N4 159.1(2) . .
O3 Ba2 N5 93.4(2) . .
O2 Ba2 N5 79.32(19) . .
O1 Ba2 N5 142.80(18) . .
O4 Ba2 N5 117.32(19) . .
N4 Ba2 N5 80.4(3) . .
O3 Ba2 Ba1 135.98(14) . .
O2 Ba2 Ba1 45.07(10) . .
O1 Ba2 Ba1 43.97(11) . .
O4 Ba2 Ba1 43.07(10) . .
N4 Ba2 Ba1 118.93(19) . .
N5 Ba2 Ba1 122.86(16) . .
O5 Ba3 O5 179.999(1) 2_666 .
O5 Ba3 O6 73.26(14) 2_666 2_666
O5 Ba3 O6 106.74(14) . 2_666
O5 Ba3 O6 106.74(14) 2_666 .
O5 Ba3 O6 73.26(14) . .
O6 Ba3 O6 179.999(1) 2_666 .
O5 Ba3 O7 107.22(15) 2_666 .
O5 Ba3 O7 72.78(16) . .
O6 Ba3 O7 108.76(16) 2_666 .
O6 Ba3 O7 71.24(16) . .
O5 Ba3 O7 72.78(16) 2_666 2_666
O5 Ba3 O7 107.22(15) . 2_666
O6 Ba3 O7 71.24(16) 2_666 2_666
O6 Ba3 O7 108.76(16) . 2_666
O7 Ba3 O7 180.00(19) . 2_666
O5 Ba3 Ba4 42.82(11) 2_666 2_666
O5 Ba3 Ba4 137.18(11) . 2_666
O6 Ba3 Ba4 43.56(9) 2_666 2_666
O6 Ba3 Ba4 136.44(9) . 2_666
O7 Ba3 Ba4 137.31(12) . 2_666
O7 Ba3 Ba4 42.69(12) 2_666 2_666
O5 Ba3 Ba4 137.18(11) 2_666 .
O5 Ba3 Ba4 42.82(11) . .
O6 Ba3 Ba4 136.44(9) 2_666 .
O6 Ba3 Ba4 43.56(9) . .
O7 Ba3 Ba4 42.69(12) . .
O7 Ba3 Ba4 137.31(12) 2_666 .
Ba4 Ba3 Ba4 179.999(11) 2_666 .
O7 Ba4 O5 77.26(18) . .
O7 Ba4 O6 75.44(15) . .
O5 Ba4 O6 75.85(14) . .
O7 Ba4 N6 110.3(2) . .
O5 Ba4 N6 98.70(19) . .
O6 Ba4 N6 171.33(19) . .
O7 Ba4 N7 88.1(2) . .
O5 Ba4 N7 163.29(19) . .
O6 Ba4 N7 108.47(16) . .
N6 Ba4 N7 78.69(19) . .
O7 Ba4 N8 164.29(18) . .
O5 Ba4 N8 108.67(17) . .
O6 Ba4 N8 91.66(17) . .
N6 Ba4 N8 83.6(2) . .
N7 Ba4 N8 87.56(19) . .
O7 Ba4 Ba3 46.65(14) . .
O5 Ba4 Ba3 44.52(10) . .
O6 Ba4 Ba3 45.15(9) . .
N6 Ba4 Ba3 134.20(19) . .
N7 Ba4 Ba3 127.55(14) . .
N8 Ba4 Ba3 127.93(14) . .
C33 N1 C37 115.4(8) . .
C33 N1 Ba1 109.8(6) . .
C37 N1 Ba1 127.1(6) . .
C42 N2 C38 117.2(8) . .
C42 N2 Ba1 116.2(6) . .
C38 N2 Ba1 121.6(6) . .
C43 N3 C47 116.1(7) . .
C43 N3 Ba1 127.3(6) . .
C47 N3 Ba1 116.1(5) . .
C48 N4 C52 120.2(12) . .
C48 N4 Ba2 116.8(9) . .
C52 N4 Ba2 121.1(8) . .
C57 N5 C53 117.4(10) . .
C57 N5 Ba2 121.0(7) . .
C53 N5 Ba2 120.2(7) . .
C86 N6 C82 116.3(8) . .
C86 N6 Ba4 122.9(5) . .
C82 N6 Ba4 120.8(6) . .
C91 N7 C87 116.9(8) . .
C91 N7 Ba4 118.2(5) . .
C87 N7 Ba4 123.9(6) . .
C96 N8 C92 115.8(8) . .
C96 N8 Ba4 120.2(6) . .
C92 N8 Ba4 122.9(5) . .
C1 O1 Ba1 121.0(5) . .
C1 O1 Ba2 138.7(5) . .
Ba1 O1 Ba2 91.13(15) . .
C9 O2 Ba2 157.2(5) . .
C9 O2 Ba1 101.5(4) . .
Ba2 O2 Ba1 90.05(14) . .
C25 O3 Ba2 171.9(5) . .
C17 O4 Ba1 138.8(4) . .
C17 O4 Ba2 127.2(4) . .
Ba1 O4 Ba2 90.44(14) . .
C58 O5 Ba4 115.1(4) . .
C58 O5 Ba3 146.4(4) . .
Ba4 O5 Ba3 92.66(14) . .
C66 O6 Ba4 121.1(3) . .
C66 O6 Ba3 143.2(4) . .
Ba4 O6 Ba3 91.29(13) . .
C74 O7 Ba4 132.0(6) . .
C74 O7 Ba3 135.5(6) . .
Ba4 O7 Ba3 90.66(16) . .
O1 C1 C6 121.2(7) . .
O1 C1 C2 120.6(7) . .
C6 C1 C2 118.1(7) . .
C3 C2 C1 119.6(8) . .
C3 C2 C8 120.3(8) . .
C1 C2 C8 120.0(7) . .
C4 C3 C2 121.7(9) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 118.4(9) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 122.1(9) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C1 119.8(8) . .
C5 C6 C7 121.4(8) . .
C1 C6 C7 118.7(7) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 C10 120.6(7) . .
O2 C9 C14 119.6(7) . .
C10 C9 C14 119.8(7) . .
O2 C9 Ba1 54.4(3) . .
C10 C9 Ba1 93.9(4) . .
C14 C9 Ba1 119.9(5) . .
C11 C10 C9 118.6(8) . .
C11 C10 C16 120.3(8) . .
C9 C10 C16 121.0(7) . .
C12 C11 C10 121.9(9) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 120.5(8) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C14 119.8(8) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C9 119.1(7) . .
C13 C14 C15 121.0(8) . .
C9 C14 C15 119.8(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O4 C17 C18 121.5(7) . .
O4 C17 C22 119.7(6) . .
C18 C17 C22 118.8(7) . .
C17 C18 C19 120.3(8) . .
C17 C18 C24 119.7(7) . .
C19 C18 C24 120.0(7) . .
C20 C19 C18 120.6(7) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 C19 118.6(8) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 123.7(8) . .
C20 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C21 C22 C17 118.0(7) . .
C21 C22 C23 121.3(7) . .
C17 C22 C23 120.7(6) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 C26 121.0(8) . .
O3 C25 C31 119.4(8) . .
C26 C25 C31 119.5(7) . .
C27 C26 C25 117.1(9) . .
C27 C26 C32 123.2(9) . .
C25 C26 C32 119.7(7) . .
C28 C27 C26 123.1(10) . .
C28 C27 H27 118.5 . .
C26 C27 H27 118.5 . .
C29 C28 C27 118.4(9) . .
C29 C28 H28 120.8 . .
C27 C28 H28 120.8 . .
C28 C29 C31 123.1(10) . .
C28 C29 H29 118.5 . .
C31 C29 H29 118.5 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 C25 118.8(10) . .
C29 C31 C30 123.2(10) . .
C25 C31 C30 118.0(8) . .
C26 C32 H32A 109.5 . .
C26 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C26 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N1 C33 C34 125.1(11) . .
N1 C33 H33 117.5 . .
C34 C33 H33 117.5 . .
C33 C34 C35 117.9(11) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 118.1(11) . .
C36 C35 H35 120.9 . .
C34 C35 H35 120.9 . .
C35 C36 C37 119.5(11) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
N1 C37 C36 123.9(10) . .
N1 C37 H37 118.1 . .
C36 C37 H37 118.1 . .
N2 C38 C39 122.3(10) . .
N2 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C40 C39 C38 119.1(10) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.4 . .
C41 C40 C39 119.0(9) . .
C41 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
C40 C41 C42 119.1(10) . .
C40 C41 H41 120.4 . .
C42 C41 H41 120.4 . .
N2 C42 C41 123.3(10) . .
N2 C42 H42 118.4 . .
C41 C42 H42 118.4 . .
C44 C43 N3 126.0(9) . .
C44 C43 H43 117.0 . .
N3 C43 H43 117.0 . .
C43 C44 C45 117.7(9) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
C46 C45 C44 117.4(9) . .
C46 C45 H45 121.3 . .
C44 C45 H45 121.3 . .
C47 C46 C45 120.0(9) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
N3 C47 C46 122.6(8) . .
N3 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
N4 C48 C49 114.9(18) . .
N4 C48 H48 122.5 . .
C49 C48 H48 122.5 . .
C50 C49 C48 121.6(18) . .
C50 C49 H49 119.2 . .
C48 C49 H49 119.2 . .
C51 C50 C49 119.7(14) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C50 118.2(16) . .
C52 C51 H51 120.9 . .
C50 C51 H51 120.9 . .
C51 C52 N4 124.8(17) . .
C51 C52 H52 117.6 . .
N4 C52 H52 117.6 . .
N5 C53 C54 124.2(14) . .
N5 C53 H53 117.9 . .
C54 C53 H53 117.9 . .
C53 C54 C55 113.5(13) . .
C53 C54 H54 123.3 . .
C55 C54 H54 123.3 . .
C56 C55 C54 122.2(11) . .
C56 C55 H55 118.9 . .
C54 C55 H55 118.9 . .
C55 C56 C57 116.8(13) . .
C55 C56 H56 121.6 . .
C57 C56 H56 121.6 . .
N5 C57 C56 125.7(14) . .
N5 C57 H57 117.1 . .
C56 C57 H57 117.1 . .
O5 C58 C63 120.5(6) . .
O5 C58 C60 119.5(6) . .
C63 C58 C60 120.0(6) . .
C61 C59 C60 120.7(7) . .
C61 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C58 C60 C59 118.7(7) . .
C58 C60 C65 122.0(6) . .
C59 C60 C65 119.3(7) . .
C59 C61 C62 120.6(7) . .
C59 C61 H61 119.7 . .
C62 C61 H61 119.7 . .
C61 C62 C63 121.2(7) . .
C61 C62 H62 119.4 . .
C63 C62 H62 119.4 . .
C62 C63 C58 118.7(7) . .
C62 C63 C64 121.1(7) . .
C58 C63 C64 120.1(6) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C60 C65 H65A 109.5 . .
C60 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C60 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O6 C66 C71 121.2(6) . .
O6 C66 C67 119.5(6) . .
C71 C66 C67 119.3(6) . .
C68 C67 C66 118.8(6) . .
C68 C67 C73 120.3(6) . .
C66 C67 C73 120.8(6) . .
C69 C68 C67 122.1(6) . .
C69 C68 H68 118.9 . .
C67 C68 H68 118.9 . .
C68 C69 C70 118.7(6) . .
C68 C69 H69 120.6 . .
C70 C69 H69 120.6 . .
C69 C70 C71 121.3(7) . .
C69 C70 H70 119.3 . .
C71 C70 H70 119.3 . .
C70 C71 C66 119.5(6) . .
C70 C71 C72 120.8(7) . .
C66 C71 C72 119.7(7) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C67 C73 H73A 109.5 . .
C67 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C67 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O7 C74 C79 119.9(11) . .
O7 C74 C75 121.2(11) . .
C79 C74 C75 118.9(11) . .
C74 C75 C76 121.8(13) . .
C74 C75 C81 119.7(9) . .
C76 C75 C81 118.5(11) . .
C75 C76 C77 112.3(11) . .
C75 C76 H76 123.9 . .
C77 C76 H76 123.9 . .
C78 C77 C76 123.1(10) . .
C78 C77 H77 118.4 . .
C76 C77 H77 118.5 . .
C77 C78 C79 121.9(12) . .
C77 C78 H78 119.0 . .
C79 C78 H78 119.0 . .
C78 C79 C74 120.2(14) . .
C78 C79 C80 119.7(12) . .
C74 C79 C80 120.1(10) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C75 C81 H81A 109.5 . .
C75 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C75 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N6 C82 C83 124.1(9) . .
N6 C82 H82 117.9 . .
C83 C82 H82 117.9 . .
C84 C83 C82 118.3(9) . .
C84 C83 H83 120.9 . .
C82 C83 H83 120.9 . .
C83 C84 C85 119.4(8) . .
C83 C84 H84 120.3 . .
C85 C84 H84 120.3 . .
C84 C85 C86 119.6(8) . .
C84 C85 H85 120.2 . .
C86 C85 H85 120.2 . .
N6 C86 C85 122.2(8) . .
N6 C86 H86 118.9 . .
C85 C86 H86 118.9 . .
N7 C87 C88 124.3(10) . .
N7 C87 H87 117.8 . .
C88 C87 H87 117.8 . .
C87 C88 C89 118.0(9) . .
C87 C88 H88 121.0 . .
C89 C88 H88 121.0 . .
C90 C89 C88 118.3(8) . .
C90 C89 H89 120.8 . .
C88 C89 H89 120.8 . .
C89 C90 C91 118.7(9) . .
C89 C90 H90 120.7 . .
C91 C90 H90 120.7 . .
N7 C91 C90 123.7(8) . .
N7 C91 H91 118.1 . .
C90 C91 H91 118.1 . .
N8 C92 C93 124.6(8) . .
N8 C92 H92 117.7 . .
C93 C92 H92 117.7 . .
C92 C93 C94 117.7(10) . .
C92 C93 H93 121.2 . .
C94 C93 H93 121.2 . .
C93 C94 C95 120.0(10) . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C96 C95 C94 118.4(8) . .
C96 C95 H95 120.8 . .
C94 C95 H95 120.8 . .
N8 C96 C95 123.6(9) . .
N8 C96 H96 118.2 . .
C95 C96 H96 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O4 2.565(5) .
Ba1 O1 2.608(5) .
Ba1 O2 2.659(5) .
Ba1 N3 2.893(7) .
Ba1 N1 2.966(7) .
Ba1 N2 3.021(7) .
Ba1 C9 3.205(6) .
Ba1 Ba2 3.7563(6) .
Ba2 O3 2.472(5) .
Ba2 O2 2.651(5) .
Ba2 O1 2.652(5) .
Ba2 O4 2.724(5) .
Ba2 N4 2.917(8) .
Ba2 N5 2.917(7) .
Ba3 O5 2.668(5) 2_666
Ba3 O5 2.668(5) .
Ba3 O6 2.696(4) 2_666
Ba3 O6 2.696(4) .
Ba3 O7 2.764(6) .
Ba3 O7 2.764(6) 2_666
Ba3 Ba4 3.8010(5) 2_666
Ba3 Ba4 3.8010(5) .
Ba4 O7 2.578(6) .
Ba4 O5 2.586(5) .
Ba4 O6 2.620(4) .
Ba4 N6 2.946(7) .
Ba4 N7 2.957(7) .
Ba4 N8 2.963(7) .
N1 C33 1.279(12) .
N1 C37 1.339(11) .
N2 C42 1.334(12) .
N2 C38 1.357(11) .
N3 C43 1.326(11) .
N3 C47 1.343(11) .
N4 C48 1.322(19) .
N4 C52 1.338(15) .
N5 C57 1.298(12) .
N5 C53 1.313(16) .
N6 C86 1.320(11) .
N6 C82 1.327(11) .
N7 C91 1.291(10) .
N7 C87 1.339(11) .
N8 C96 1.337(10) .
N8 C92 1.346(11) .
O1 C1 1.307(8) .
O2 C9 1.335(8) .
O3 C25 1.322(9) .
O4 C17 1.340(8) .
O5 C58 1.336(7) .
O6 C66 1.328(7) .
O7 C74 1.316(11) .
C1 C6 1.410(11) .
C1 C2 1.429(11) .
C2 C3 1.387(12) .
C2 C8 1.511(13) .
C3 C4 1.377(14) .
C3 H3 0.9500 .
C4 C5 1.395(14) .
C4 H4 0.9500 .
C5 C6 1.374(11) .
C5 H5 0.9500 .
C6 C7 1.530(12) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.394(11) .
C9 C14 1.422(10) .
C10 C11 1.382(11) .
C10 C16 1.495(12) .
C11 C12 1.370(13) .
C11 H11 0.9500 .
C12 C13 1.371(13) .
C12 H12 0.9500 .
C13 C14 1.401(10) .
C13 H13 0.9500 .
C14 C15 1.511(11) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.380(9) .
C17 C22 1.423(10) .
C18 C19 1.423(11) .
C18 C24 1.519(12) .
C19 C20 1.363(13) .
C19 H19 0.9500 .
C20 C21 1.362(12) .
C20 H20 0.9500 .
C21 C22 1.386(10) .
C21 H21 0.9500 .
C22 C23 1.494(11) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.412(12) .
C25 C31 1.418(12) .
C26 C27 1.401(12) .
C26 C32 1.506(13) .
C27 C28 1.368(15) .
C27 H27 0.9500 .
C28 C29 1.348(16) .
C28 H28 0.9500 .
C29 C31 1.372(13) .
C29 H29 0.9500 .
C30 C31 1.506(15) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.375(15) .
C33 H33 0.9500 .
C34 C35 1.380(17) .
C34 H34 0.9500 .
C35 C36 1.323(16) .
C35 H35 0.9500 .
C36 C37 1.365(12) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.382(13) .
C38 H38 0.9500 .
C39 C40 1.378(16) .
C39 H39 0.9500 .
C40 C41 1.364(15) .
C40 H40 0.9500 .
C41 C42 1.380(12) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.307(12) .
C43 H43 0.9500 .
C44 C45 1.416(14) .
C44 H44 0.9500 .
C45 C46 1.363(14) .
C45 H45 0.9500 .
C46 C47 1.346(12) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.41(2) .
C48 H48 0.9500 .
C49 C50 1.35(2) .
C49 H49 0.9500 .
C50 C51 1.31(2) .
C50 H50 0.9500 .
C51 C52 1.291(18) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.362(14) .
C53 H53 0.9500 .
C54 C55 1.441(19) .
C54 H54 0.9500 .
C55 C56 1.30(2) .
C55 H55 0.9500 .
C56 C57 1.337(15) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C63 1.399(10) .
C58 C60 1.406(9) .
C59 C61 1.355(12) .
C59 C60 1.413(10) .
C59 H59 0.9500 .
C60 C65 1.497(12) .
C61 C62 1.373(11) .
C61 H61 0.9500 .
C62 C63 1.395(9) .
C62 H62 0.9500 .
C63 C64 1.499(10) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.408(9) .
C66 C67 1.415(8) .
C67 C68 1.404(9) .
C67 C73 1.499(10) .
C68 C69 1.372(10) .
C68 H68 0.9500 .
C69 C70 1.397(10) .
C69 H69 0.9500 .
C70 C71 1.397(9) .
C70 H70 0.9500 .
C71 C72 1.497(11) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C79 1.399(16) .
C74 C75 1.406(16) .
C75 C76 1.414(14) .
C75 C81 1.488(16) .
C76 C77 1.517(17) .
C76 H76 0.9500 .
C77 C78 1.258(16) .
C77 H77 0.9500 .
C78 C79 1.374(15) .
C78 H78 0.9500 .
C79 C80 1.469(19) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.362(13) .
C82 H82 0.9500 .
C83 C84 1.336(14) .
C83 H83 0.9500 .
C84 C85 1.339(13) .
C84 H84 0.9500 .
C85 C86 1.378(12) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C88 1.360(13) .
C87 H87 0.9500 .
C88 C89 1.375(14) .
C88 H88 0.9500 .
C89 C90 1.373(13) .
C89 H89 0.9500 .
C90 C91 1.385(12) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C93 1.356(12) .
C92 H92 0.9500 .
C93 C94 1.363(13) .
C93 H93 0.9500 .
C94 C95 1.371(15) .
C94 H94 0.9500 .
C95 C96 1.361(14) .
C95 H95 0.9500 .
C96 H96 0.9500 .
