Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001


data_dash3

_database_code_CSD	152863


_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Lawson, Gavin T.'
'LeuBer, Dirk'
'Stalke, Dietmar'
'Steiner, Alexander'
'Walfort, Bernhard'

_publ_contact_author_name     	'Dr Dietmar Stalke'  
_publ_contact_author_address 
;
Dr Dietmar Stalke
Institut fur Anorganische Chemie
Universitat Wurzburg
Am Hubland
Wurzburg
D-97074
GERMANY

;

_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C72 H128 Ba6 N16 O12 Si4'
_chemical_formula_weight          2346.30
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'    .0033    .0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'    .0000    .0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'    .0061    .0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ba'  'Ba'   -.3244   2.2819
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'    .0106    .0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Si'  'Si'    .0817    .0704
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                    21.416(3)
_cell_length_b                    13.944(2)
_cell_length_c                    32.317(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      9650.7(23)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     46
_cell_measurement_theta_min       10
_cell_measurement_theta_max       12.5

_exptl_crystal_description        blocks
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.4
_exptl_crystal_size_min           0.4
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.615
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              4640
_exptl_absorpt_coefficient_mu     2.518
_exptl_absorpt_correction_type    'semi-empirical with 213 psi-scans'
_exptl_absorpt_correction_T_min   0.759
_exptl_absorpt_correction_T_max   0.942

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Stoe-Siemens AED'
_diffrn_measurement_method        'profile fitted data from 2theta/omega'
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   90
_diffrn_standards_decay_%         0
_diffrn_reflns_number             6384
_diffrn_reflns_av_R_equivalents   0.0484
_diffrn_reflns_av_sigmaI/netI     0.0577
_diffrn_reflns_limit_h_min        -4
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          4.08
_diffrn_reflns_theta_max          22.56
_reflns_number_total              6312
_reflns_number_observed           4501
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        DIF4
_computing_cell_refinement        DIF4
_computing_data_reduction         REDU4
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     SHELXTL-PLUS
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 6 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[s^2^(Fo^2^)+( 0.0273P)^2^+91.0317P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6306
_refine_ls_number_parameters      508
_refine_ls_number_restraints      174
_refine_ls_R_factor_all           0.0814
_refine_ls_R_factor_obs           0.0474
_refine_ls_wR_factor_all          0.1098
_refine_ls_wR_factor_obs          0.0900
_refine_ls_goodness_of_fit_all    1.057
_refine_ls_goodness_of_fit_obs    1.083
_refine_ls_restrained_S_all       1.089
_refine_ls_restrained_S_obs       1.072
_refine_ls_shift/esd_max          0.002
_refine_ls_shift/esd_mean         0.000

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba1 Ba 1.06582(2) 1.37936(3) 0.48712(2) 0.01823(15) Uani 1 d . .
Ba2 Ba 0.93301(2) 1.46616(4) 0.39797(2) 0.0202(2) Uani 1 d . .
Ba3 Ba 1.07505(3) 1.26320(4) 0.36671(2) 0.0239(2) Uani 1 d . .
Si1 Si 1.10749(11) 1.5203(2) 0.40494(8) 0.0206(6) Uani 1 d . .
Si2 Si 1.10341(11) 1.6218(2) 0.49299(8) 0.0193(6) Uani 1 d . .
O1 O 1.1220(3) 1.5521(4) 0.4540(2) 0.0234(15) Uani 1 d . .
O2 O 1.0571(2) 1.4352(4) 0.4060(2) 0.0187(14) Uani 1 d . .
O3 O 1.0511(3) 1.5680(4) 0.5200(2) 0.0202(14) Uani 1 d . .
C1 C 1.1846(4) 1.4837(6) 0.3838(3) 0.027(2) Uani 1 d . .
H1A H 1.2138(9) 1.5377(14) 0.3856(16) 0.041 Uiso 1 calc R .
H1B H 1.1798(6) 1.4648(38) 0.3547(6) 0.041 Uiso 1 calc R .
H1C H 1.2008(13) 1.4295(27) 0.3998(11) 0.041 Uiso 1 calc R .
C2 C 1.0782(5) 1.6257(7) 0.3755(3) 0.034(3) Uani 1 d . .
H2A H 1.0777(27) 1.6106(17) 0.3459(3) 0.050 Uiso 1 calc R .
H2B H 1.1056(17) 1.6808(14) 0.3804(15) 0.050 Uiso 1 calc R .
H2C H 1.0358(12) 1.6413(28) 0.3847(14) 0.050 Uiso 1 calc R .
C3 C 1.0727(5) 1.7391(7) 0.4727(3) 0.035(2) Uani 1 d . .
H3A H 1.0338(16) 1.7279(9) 0.4575(16) 0.053 Uiso 1 calc R .
H3B H 1.1036(13) 1.7678(22) 0.4541(15) 0.053 Uiso 1 calc R .
H3C H 1.0648(27) 1.7827(17) 0.4959(4) 0.053 Uiso 1 calc R .
C4 C 1.1749(4) 1.6434(7) 0.5237(3) 0.031(2) Uani 1 d . .
H4A H 1.2090(8) 1.6626(41) 0.5052(4) 0.047 Uiso 1 calc R .
H4B H 1.1866(16) 1.5845(14) 0.5384(15) 0.047 Uiso 1 calc R .
H4C H 1.1671(9) 1.6946(30) 0.5438(13) 0.047 Uiso 1 calc R .
N11 N 1.1289(4) 1.3433(6) 0.3009(3) 0.037(2) Uani 1 d . .
N12 N 1.1704(4) 1.2715(6) 0.3124(3) 0.035(2) Uani 1 d . .
C11 C 1.2184(6) 1.3628(8) 0.2662(3) 0.046(3) Uani 1 d . .
H11 H 1.2496(6) 1.3885(8) 0.2485(3) 0.056 Uiso 1 calc R .
C12 C 1.1581(6) 1.3980(8) 0.2722(3) 0.044(3) Uani 1 d . .
C13 C 1.1254(7) 1.4817(9) 0.2534(5) 0.072(4) Uani 1 d . .
H13A H 1.0907(27) 1.4589(10) 0.2363(23) 0.108 Uiso 1 calc R .
H13B H 1.1548(13) 1.5179(37) 0.2362(22) 0.108 Uiso 1 calc R .
H13C H 1.1093(36) 1.5234(35) 0.2754(5) 0.108 Uiso 1 calc R .
C14 C 1.2237(5) 1.2842(8) 0.2909(3) 0.039(3) Uani 1 d . .
C15 C 1.2771(5) 1.2156(9) 0.2960(4) 0.055(3) Uani 1 d . .
H15A H 1.3166(5) 1.2500(14) 0.2921(23) 0.083 Uiso 1 calc R .
H15B H 1.2738(20) 1.1645(31) 0.2753(15) 0.083 Uiso 1 calc R .
H15C H 1.2759(21) 1.1876(41) 0.3238(9) 0.083 Uiso 1 calc R .
N21 N 0.9074(3) 1.6547(5) 0.4235(2) 0.024(2) Uani 1 d . .
N22 N 0.8588(3) 1.5982(5) 0.4382(2) 0.024(2) Uani 1 d . .
C21 C 0.8363(4) 1.7509(7) 0.4528(3) 0.031(2) Uani 1 d . .
H21 H 0.8155(4) 1.8067(7) 0.4624(3) 0.038 Uiso 1 calc R .
C22 C 0.8932(4) 1.7462(7) 0.4324(3) 0.023(2) Uani 1 d . .
C23 C 0.9342(5) 1.8272(6) 0.4179(3) 0.035(3) Uani 1 d . .
H23A H 0.9475(23) 1.8654(26) 0.4418(4) 0.053 Uiso 1 calc R .
H23B H 0.9107(10) 1.8680(26) 0.3987(15) 0.053 Uiso 1 calc R .
H23C H 0.9709(15) 1.8011(7) 0.4038(17) 0.053 Uiso 1 calc R .
C24 C 0.8164(4) 1.6556(7) 0.4561(3) 0.027(2) Uani 1 d . .
C25 C 0.7586(5) 1.6148(8) 0.4754(4) 0.043(3) Uani 1 d . .
H25A H 0.7298(14) 1.6670(8) 0.4825(19) 0.065 Uiso 1 calc R .
H25B H 0.7698(6) 1.5796(40) 0.5006(12) 0.065 Uiso 1 calc R .
H25C H 0.7383(17) 1.5711(37) 0.4559(8) 0.065 Uiso 1 calc R .
N31 N 1.0950(4) 1.1993(5) 0.4546(2) 0.027(2) Uani 1 d . .
N32 N 1.1441(3) 1.2549(5) 0.4406(2) 0.027(2) Uani 1 d . .
C31 C 1.1801(5) 1.1079(7) 0.4503(3) 0.032(3) Uani 1 d . .
H31 H 1.2073(5) 1.0543(7) 0.4519(3) 0.038 Uiso 1 calc R .
C32 C 1.1172(5) 1.1104(7) 0.4599(3) 0.029(2) Uani 1 d . .
C33 C 1.0771(5) 1.0305(7) 0.4753(4) 0.045(3) Uani 1 d . .
H33A H 1.0957(18) 1.0031(33) 0.5003(13) 0.068 Uiso 1 calc R .
H33B H 1.0740(27) 0.9808(24) 0.4539(9) 0.068 Uiso 1 calc R .
H33C H 1.0354(11) 1.0552(12) 0.4816(21) 0.068 Uiso 1 calc R .
C34 C 1.1948(4) 1.1988(7) 0.4382(3) 0.026(2) Uani 1 d . .
C35 C 1.2566(4) 1.2398(8) 0.4223(3) 0.037(3) Uani 1 d . .
H35A H 1.2535(11) 1.2516(43) 0.3925(5) 0.056 Uiso 1 calc R .
H35B H 1.2903(7) 1.1939(21) 0.4277(18) 0.056 Uiso 1 calc R .
H35C H 1.2656(15) 1.3002(25) 0.4366(14) 0.056 Uiso 1 calc R .
N41 N 0.9494(3) 1.3130(5) 0.3438(2) 0.027(2) Uani 1 d . .
N42 N 0.9405(3) 1.2719(5) 0.3832(3) 0.028(2) Uani 1 d . .
C41 C 0.9302(5) 1.1559(8) 0.3360(4) 0.046(3) Uani 1 d . .
H41 H 0.9235(5) 1.0949(8) 0.3236(4) 0.055 Uiso 1 calc R .
C42 C 0.9421(4) 1.2414(8) 0.3160(3) 0.035(3) Uani 1 d . .
C43 C 0.9466(6) 1.2606(9) 0.2711(4) 0.057(3) Uani 1 d . .
H43A H 0.9483(36) 1.1997(9) 0.2561(4) 0.086 Uiso 1 calc R .
H43B H 0.9846(19) 1.2977(47) 0.2655(5) 0.086 Uiso 1 calc R .
H43C H 0.9100(19) 1.2972(48) 0.2621(6) 0.086 Uiso 1 calc R .
C44 C 0.9301(5) 1.1778(7) 0.3779(3) 0.030(2) Uani 1 d . .
C45 C 0.9182(6) 1.1154(7) 0.4152(4) 0.048(3) Uani 1 d . .
H45A H 0.9516(18) 1.1250(39) 0.4355(10) 0.072 Uiso 1 calc R .
H45B H 0.9173(33) 1.0480(8) 0.4067(5) 0.072 Uiso 1 calc R .
H45C H 0.8780(16) 1.1328(35) 0.4276(13) 0.072 Uiso 1 calc R .
O4 O 0.8167(3) 1.4276(6) 0.3635(3) 0.057(2) Uani 1 d DU .
C46 C 0.7917(5) 1.3388(8) 0.3513(4) 0.067(4) Uani 1 d DU .
H46A H 0.8053(5) 1.2881(8) 0.3707(4) 0.080 Uiso 1 calc R .
H46B H 0.8070(5) 1.3219(8) 0.3233(4) 0.080 Uiso 1 calc R .
C47 C 0.7231(5) 1.3447(9) 0.3510(4) 0.067(4) Uani 1 d DU .
H47A H 0.7064(5) 1.3350(9) 0.3228(4) 0.080 Uiso 1 calc R .
H47B H 0.7046(5) 1.2963(9) 0.3698(4) 0.080 Uiso 1 calc R .
C48 C 0.7102(5) 1.4424(10) 0.3658(6) 0.087(5) Uani 1 d DU .
H48A H 0.6750(5) 1.4711(10) 0.3503(6) 0.105 Uiso 1 calc R .
H48B H 0.6998(5) 1.4421(10) 0.3956(6) 0.105 Uiso 1 calc R .
C49 C 0.7673(5) 1.4949(8) 0.3583(5) 0.068(4) Uani 1 d DU .
H49A H 0.7676(5) 1.5215(8) 0.3299(5) 0.081 Uiso 1 calc R .
H49B H 0.7715(5) 1.5483(8) 0.3783(5) 0.081 Uiso 1 calc R .
O5 O 1.0897(3) 1.0668(4) 0.3495(2) 0.040(2) Uani 1 d DU .
C56 C 1.1530(4) 1.0342(7) 0.3467(4) 0.044(3) Uani 1 d DU .
H56A H 1.1791(4) 1.0667(7) 0.3677(4) 0.053 Uiso 1 calc R .
H56B H 1.1703(4) 1.0487(7) 0.3189(4) 0.053 Uiso 1 calc R .
C57 C 1.1528(6) 0.9317(8) 0.3537(6) 0.102(6) Uani 1 d DU .
H57A H 1.1826(6) 0.8993(8) 0.3350(6) 0.122 Uiso 1 calc R .
H57B H 1.1644(6) 0.9170(8) 0.3827(6) 0.122 Uiso 1 calc R .
C58 C 1.0907(6) 0.9012(8) 0.3455(7) 0.104(6) Uani 1 d DU .
H58A H 1.0782(6) 0.8499(8) 0.3650(7) 0.125 Uiso 1 calc R .
H58B H 1.0873(6) 0.8761(8) 0.3169(7) 0.125 Uiso 1 calc R .
C59 C 1.0512(5) 0.9852(7) 0.3507(5) 0.067(4) Uani 1 d DU .
H59A H 1.0198(5) 0.9881(7) 0.3282(5) 0.081 Uiso 1 calc R .
H59B H 1.0289(5) 0.9818(7) 0.3775(5) 0.081 Uiso 1 calc R .
O6 O 0.9349(4) 1.5742(5) 0.3258(2) 0.057(2) Uani 1 d DU .
C66 C 0.9347(11) 1.5305(10) 0.2865(4) 0.129(7) Uani 1 d DU .
H66A H 0.9173(11) 1.4649(10) 0.2886(4) 0.154 Uiso 1 calc R .
H66B H 0.9779(11) 1.5257(10) 0.2758(4) 0.154 Uiso 1 calc R .
C67 C 0.8975(12) 1.5869(14) 0.2589(4) 0.158(9) Uani 1 d DU .
H67A H 0.9219(12) 1.6045(14) 0.2341(4) 0.190 Uiso 1 calc R .
H67B H 0.8602(12) 1.5505(14) 0.2500(4) 0.190 Uiso 1 calc R .
C68 C 0.8795(10) 1.6709(13) 0.2812(5) 0.138(8) Uani 1 d DU .
H68A H 0.8344(10) 1.6690(13) 0.2879(5) 0.166 Uiso 1 calc R .
H68B H 0.8882(10) 1.7293(13) 0.2648(5) 0.166 Uiso 1 calc R .
C69 C 0.9164(8) 1.6698(8) 0.3184(4) 0.091(6) Uani 1 d DU .
H69A H 0.9535(8) 1.7113(8) 0.3150(4) 0.109 Uiso 1 calc R .
H69B H 0.8915(8) 1.6941(8) 0.3420(4) 0.109 Uiso 1 calc R .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.0179(3) 0.0150(3) 0.0217(3) 0.0000(2) 0.0004(3) 0.0016(2)
Ba2 0.0197(3) 0.0180(3) 0.0228(3) -0.0021(2) -0.0026(3) 0.0025(2)
Ba3 0.0244(3) 0.0212(3) 0.0261(3) -0.0052(3) 0.0001(3) 0.0028(2)
Si1 0.0193(13) 0.0182(14) 0.024(2) 0.0002(12) 0.0036(12) -0.0025(11)
Si2 0.0196(13) 0.0154(13) 0.0229(15) -0.0021(12) 0.0006(11) -0.0020(11)
O1 0.026(3) 0.015(3) 0.029(4) 0.001(3) 0.002(3) -0.002(3)
O2 0.016(3) 0.012(3) 0.028(4) 0.000(3) 0.007(3) -0.003(2)
O3 0.022(3) 0.013(3) 0.025(4) -0.005(3) 0.000(3) -0.002(2)
C1 0.024(5) 0.022(5) 0.036(6) -0.006(5) 0.017(5) -0.009(4)
C2 0.035(6) 0.028(6) 0.038(6) 0.000(5) -0.003(5) -0.006(5)
C3 0.037(6) 0.026(5) 0.043(6) -0.003(5) 0.004(5) 0.009(5)
C4 0.028(5) 0.029(6) 0.037(6) 0.002(5) -0.009(5) -0.011(5)
N11 0.041(5) 0.037(5) 0.034(5) -0.006(4) -0.005(4) 0.004(4)
N12 0.037(5) 0.038(5) 0.031(5) -0.008(4) 0.000(4) -0.009(4)
C11 0.055(8) 0.050(8) 0.034(7) 0.008(6) 0.013(6) -0.008(6)
C12 0.065(8) 0.047(7) 0.022(6) 0.004(6) -0.002(6) -0.019(6)
C13 0.083(10) 0.065(9) 0.068(10) 0.020(8) -0.011(8) 0.002(8)
C14 0.042(7) 0.042(7) 0.033(6) -0.001(5) 0.005(5) -0.015(5)
C15 0.039(7) 0.059(8) 0.067(9) -0.014(7) 0.004(6) 0.004(6)
N21 0.019(4) 0.016(4) 0.036(5) 0.001(4) 0.002(4) -0.001(3)
N22 0.021(4) 0.015(4) 0.034(5) -0.002(4) -0.005(4) 0.003(4)
C21 0.038(6) 0.021(5) 0.036(6) -0.004(5) 0.003(5) 0.017(5)
C22 0.028(5) 0.022(6) 0.019(5) 0.002(4) -0.006(4) 0.006(4)
C23 0.037(6) 0.018(5) 0.050(7) 0.020(5) 0.004(6) 0.001(5)
C24 0.030(6) 0.033(6) 0.019(6) -0.001(5) -0.008(5) 0.007(5)
C25 0.028(6) 0.041(6) 0.060(8) -0.005(6) 0.009(6) -0.001(5)
N31 0.034(5) 0.020(4) 0.027(5) 0.005(4) -0.005(4) 0.003(4)
N32 0.022(4) 0.023(4) 0.035(5) 0.002(4) 0.001(4) -0.001(4)
C31 0.042(7) 0.023(6) 0.030(6) 0.000(5) 0.003(5) 0.018(5)
C32 0.038(6) 0.025(6) 0.023(6) -0.001(5) 0.001(5) 0.005(5)
C33 0.054(7) 0.027(6) 0.056(8) 0.002(5) 0.005(6) -0.004(5)
C34 0.027(6) 0.037(6) 0.014(5) 0.004(4) -0.004(4) 0.019(5)
C35 0.028(6) 0.041(7) 0.043(7) 0.004(6) 0.005(5) 0.012(5)
N41 0.026(5) 0.026(5) 0.030(5) -0.007(4) -0.003(4) 0.012(4)
N42 0.019(4) 0.023(5) 0.040(5) -0.001(4) -0.001(4) -0.005(4)
C41 0.048(7) 0.027(6) 0.062(8) -0.013(6) -0.014(7) -0.001(6)
C42 0.029(6) 0.040(7) 0.036(7) -0.017(5) 0.000(5) 0.009(5)
C43 0.068(8) 0.056(8) 0.048(8) -0.009(7) -0.014(7) 0.007(7)
C44 0.027(5) 0.024(5) 0.040(6) -0.011(5) 0.003(5) 0.000(5)
C45 0.065(8) 0.022(6) 0.057(8) -0.005(6) 0.004(7) -0.010(6)
O4 0.035(4) 0.059(5) 0.079(6) -0.022(5) -0.020(4) 0.004(4)
C46 0.043(8) 0.078(10) 0.078(10) -0.018(8) -0.015(7) 0.011(7)
C47 0.041(7) 0.093(11) 0.067(9) -0.002(8) -0.011(7) -0.022(7)
C48 0.034(8) 0.107(12) 0.122(13) 0.007(11) -0.004(9) 0.006(8)
C49 0.044(8) 0.082(10) 0.077(10) -0.018(8) -0.014(7) 0.012(7)
O5 0.036(4) 0.025(4) 0.059(5) -0.009(4) -0.002(4) 0.010(3)
C56 0.049(7) 0.032(6) 0.050(7) 0.000(6) -0.006(6) 0.017(5)
C57 0.064(10) 0.040(8) 0.202(18) -0.002(10) 0.001(11) 0.009(7)
C58 0.062(10) 0.046(9) 0.203(18) 0.019(10) 0.014(11) 0.007(8)
C59 0.052(8) 0.022(6) 0.129(12) 0.004(7) 0.028(8) -0.005(6)
O6 0.096(6) 0.040(4) 0.034(5) 0.006(4) -0.006(5) 0.019(5)
C66 0.277(22) 0.060(10) 0.050(10) -0.008(8) 0.027(13) 0.061(13)
C67 0.300(25) 0.122(16) 0.052(11) -0.003(12) -0.036(15) 0.017(18)
C68 0.223(21) 0.136(16) 0.056(11) 0.018(11) -0.045(13) 0.080(15)
C69 0.188(16) 0.042(8) 0.042(8) -0.002(6) -0.002(10) 0.054(9)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O3 2.619(6) 5_786 y
Ba1 O2 2.740(6) . y
Ba1 N31 2.792(7) . y
Ba1 N32 2.843(8) . y
Ba1 O3 2.854(5) . y
Ba1 O1 2.897(6) . y
Ba1 N22 2.921(7) 5_786 y
Ba1 N21 2.984(8) 5_786 y
Ba1 C24 3.157(9) 5_786 y
Ba1 C22 3.256(9) 5_786 y
Ba1 C21 3.385(9) 5_786 y
Ba1 Si1 3.422(3) . ?
Ba2 O2 2.705(5) . y
Ba2 O3 2.716(6) 5_786 y
Ba2 N42 2.755(7) . y
Ba2 N22 2.758(7) . y
Ba2 O6 2.778(7) . y
Ba2 O4 2.782(7) . y
Ba2 N41 2.784(7) . y
Ba2 N21 2.809(7) . y
Ba2 Si2 3.812(3) 5_786 ?
Ba2 Si1 3.819(3) . ?
Ba2 Ba3 4.2759(9) . y
Ba3 N11 2.665(9) . y
Ba3 N12 2.694(8) . y
Ba3 O2 2.741(5) . y
Ba3 O5 2.812(6) . y
Ba3 N32 2.813(8) . y
Ba3 N41 2.877(7) . y
Ba3 N42 2.932(7) . y
Ba3 N31 3.007(8) . y
Ba3 C42 3.299(10) . y
Ba3 C44 3.344(10) . y
Si1 O2 1.604(6) . y
Si1 O1 1.677(7) . y
Si1 C1 1.859(9) . ?
Si1 C2 1.860(9) . ?
Si2 O3 1.605(6) . y
Si2 O1 1.639(6) . y
Si2 C4 1.850(9) . ?
Si2 C3 1.881(9) . ?
Si2 Ba1 3.681(3) 5_786 ?
Si2 Ba2 3.812(3) 5_786 ?
O3 Ba1 2.619(6) 5_786 y
O3 Ba2 2.716(6) 5_786 y
N11 C12 1.353(13) . ?
N11 N12 1.389(11) . ?
N12 C14 1.348(12) . ?
C11 C14 1.359(14) . ?
C11 C12 1.40(2) . ?
C12 C13 1.49(2) . ?
C14 C15 1.501(15) . ?
N21 C22 1.342(12) . ?
N21 N22 1.390(10) . ?
N21 Ba1 2.984(8) 5_786 y
N22 C24 1.342(11) . ?
N22 Ba1 2.921(7) 5_786 y
C21 C22 1.387(13) . ?
C21 C24 1.399(13) . ?
C21 Ba1 3.385(9) 5_786 y
C22 C23 1.505(13) . ?
C22 Ba1 3.256(9) 5_786 y
C24 C25 1.498(13) . ?
C24 Ba1 3.157(9) 5_786 y
N31 C32 1.339(11) . ?
N31 N32 1.383(10) . ?
N32 C34 1.340(11) . ?
C31 C34 1.364(13) . ?
C31 C32 1.382(13) . ?
C32 C33 1.492(13) . ?
C34 C35 1.530(13) . ?
N41 C42 1.352(12) . ?
N41 N42 1.408(11) . ?
N42 C44 1.343(12) . ?
C41 C42 1.379(15) . ?
C41 C44 1.390(14) . ?
C42 C43 1.478(15) . ?
C44 C45 1.508(14) . ?
O4 C46 1.406(12) . ?
O4 C49 1.424(11) . ?
C46 C47 1.470(12) . ?
C47 C48 1.469(14) . ?
C48 C49 1.445(14) . ?
O5 C59 1.406(11) . ?
O5 C56 1.434(10) . ?
C56 C57 1.448(13) . ?
C57 C58 1.422(14) . ?
C58 C59 1.454(13) . ?
O6 C66 1.406(12) . ?
O6 C69 1.412(11) . ?
C66 C67 1.43(2) . ?
C67 C68 1.43(2) . ?
C68 C69 1.438(15) . ?

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
O3 Ba1 O2 76.8(2) 5_786 . ?
O3 Ba1 N31 115.6(2) 5_786 . ?
O2 Ba1 N31 84.9(2) . . ?
O3 Ba1 N32 133.6(2) 5_786 . ?
O2 Ba1 N32 73.1(2) . . ?
N31 Ba1 N32 28.4(2) . . ?
O3 Ba1 O3 70.6(2) 5_786 . ?
O2 Ba1 O3 94.9(2) . . ?
N31 Ba1 O3 173.4(2) . . ?
N32 Ba1 O3 145.5(2) . . ?
O3 Ba1 O1 97.6(2) 5_786 . ?
O2 Ba1 O1 55.9(2) . . ?
N31 Ba1 O1 121.0(2) . . ?
N32 Ba1 O1 93.9(2) . . ?
O3 Ba1 O1 54.3(2) . . ?
O3 Ba1 N22 124.8(2) 5_786 5_786 ?
O2 Ba1 N22 142.9(2) . 5_786 ?
N31 Ba1 N22 106.5(2) . 5_786 ?
N32 Ba1 N22 100.1(2) . 5_786 ?
O3 Ba1 N22 69.8(2) . 5_786 ?
O1 Ba1 N22 89.2(2) . 5_786 ?
O3 Ba1 N21 108.2(2) 5_786 5_786 ?
O2 Ba1 N21 169.9(2) . 5_786 ?
N31 Ba1 N21 100.3(2) . 5_786 ?
N32 Ba1 N21 107.5(2) . 5_786 ?
O3 Ba1 N21 78.9(2) . 5_786 ?
O1 Ba1 N21 114.2(2) . 5_786 ?
N22 Ba1 N21 27.2(2) 5_786 5_786 ?
O3 Ba1 C24 149.1(2) 5_786 5_786 ?
O2 Ba1 C24 130.8(2) . 5_786 ?
N31 Ba1 C24 84.3(2) . 5_786 ?
N32 Ba1 C24 75.0(2) . 5_786 ?
O3 Ba1 C24 90.8(2) . 5_786 ?
O1 Ba1 C24 90.6(2) . 5_786 ?
N22 Ba1 C24 25.1(2) 5_786 5_786 ?
N21 Ba1 C24 42.2(2) 5_786 5_786 ?
O3 Ba1 C22 118.5(2) 5_786 5_786 ?
O2 Ba1 C22 159.3(2) . 5_786 ?
N31 Ba1 C22 76.0(2) . 5_786 ?
N32 Ba1 C22 86.3(2) . 5_786 ?
O3 Ba1 C22 103.2(2) . 5_786 ?
O1 Ba1 C22 129.0(2) . 5_786 ?
N22 Ba1 C22 41.3(2) 5_786 5_786 ?
N21 Ba1 C22 24.3(2) 5_786 5_786 ?
C24 Ba1 C22 40.3(2) 5_786 5_786 ?
O3 Ba1 C21 142.4(2) 5_786 5_786 ?
O2 Ba1 C21 138.0(2) . 5_786 ?
N31 Ba1 C21 66.1(2) . 5_786 ?
N32 Ba1 C21 67.1(2) . 5_786 ?
O3 Ba1 C21 110.5(2) . 5_786 ?
O1 Ba1 C21 113.6(2) . 5_786 ?
N22 Ba1 C21 40.6(2) 5_786 5_786 ?
N21 Ba1 C21 40.6(2) 5_786 5_786 ?
C24 Ba1 C21 24.4(2) 5_786 5_786 ?
C22 Ba1 C21 24.0(2) 5_786 5_786 ?
O3 Ba1 Si1 91.18(13) 5_786 . ?
O2 Ba1 Si1 27.42(12) . . ?
N31 Ba1 Si1 99.6(2) . . ?
N32 Ba1 Si1 77.7(2) . . ?
O3 Ba1 Si1 77.76(12) . . ?
O1 Ba1 Si1 29.29(13) . . ?
N22 Ba1 Si1 115.8(2) 5_786 . ?
N21 Ba1 Si1 142.45(15) 5_786 . ?
C24 Ba1 Si1 109.3(2) 5_786 . ?
C22 Ba1 Si1 149.2(2) 5_786 . ?
C21 Ba1 Si1 126.3(2) 5_786 . ?
O2 Ba2 O3 75.8(2) . 5_786 ?
O2 Ba2 N42 78.6(2) . . ?
O3 Ba2 N42 89.4(2) 5_786 . ?
O2 Ba2 N22 128.9(2) . . ?
O3 Ba2 N22 74.3(2) 5_786 . ?
N42 Ba2 N22 140.5(2) . . ?
O2 Ba2 O6 98.8(2) . . ?
O3 Ba2 O6 156.0(2) 5_786 . ?
N42 Ba2 O6 112.7(2) . . ?
N22 Ba2 O6 92.4(2) . . ?
O2 Ba2 O4 152.6(2) . . ?
O3 Ba2 O4 118.0(2) 5_786 . ?
N42 Ba2 O4 78.0(2) . . ?
N22 Ba2 O4 78.6(2) . . ?
O6 Ba2 O4 77.3(3) . . ?
O2 Ba2 N41 79.3(2) . . ?
O3 Ba2 N41 117.6(2) 5_786 . ?
N42 Ba2 N41 29.5(2) . . ?
N22 Ba2 N41 151.8(2) . . ?
O6 Ba2 N41 83.4(2) . . ?
O4 Ba2 N41 73.3(2) . . ?
O2 Ba2 N21 108.2(2) . . ?
O3 Ba2 N21 84.4(2) 5_786 . ?
N42 Ba2 N21 169.2(2) . . ?
N22 Ba2 N21 28.9(2) . . ?
O6 Ba2 N21 75.0(2) . . ?
O4 Ba2 N21 97.1(2) . . ?
N41 Ba2 N21 158.0(2) . . ?
O2 Ba2 Si2 93.49(13) . 5_786 ?
O3 Ba2 Si2 21.01(12) 5_786 5_786 ?
N42 Ba2 Si2 81.7(2) . 5_786 ?
N22 Ba2 Si2 70.2(2) . 5_786 ?
O6 Ba2 Si2 162.6(2) . 5_786 ?
O4 Ba2 Si2 97.2(2) . 5_786 ?
N41 Ba2 Si2 111.1(2) . 5_786 ?
N21 Ba2 Si2 89.4(2) . 5_786 ?
O2 Ba2 Si1 20.69(12) . . ?
O3 Ba2 Si1 81.64(12) 5_786 . ?
N42 Ba2 Si1 98.5(2) . . ?
N22 Ba2 Si1 113.8(2) . . ?
O6 Ba2 Si1 85.9(2) . . ?
O4 Ba2 Si1 159.7(2) . . ?
N41 Ba2 Si1 93.8(2) . . ?
N21 Ba2 Si1 89.33(15) . . ?
Si2 Ba2 Si1 102.09(6) 5_786 . ?
O2 Ba2 Ba1 39.41(12) . . ?
O3 Ba2 Ba1 36.84(12) 5_786 . ?
N42 Ba2 Ba1 78.3(2) . . ?
N22 Ba2 Ba1 105.0(2) . . ?
O6 Ba2 Ba1 135.9(2) . . ?
O4 Ba2 Ba1 145.2(2) . . ?
N41 Ba2 Ba1 97.1(2) . . ?
N21 Ba2 Ba1 101.5(2) . . ?
Si2 Ba2 Ba1 54.22(4) 5_786 . ?
Si1 Ba2 Ba1 50.05(4) . . ?
O2 Ba2 Ba3 38.58(11) . . ?
O3 Ba2 Ba3 91.47(12) 5_786 . ?
N42 Ba2 Ba3 42.83(15) . . ?
N22 Ba2 Ba3 164.4(2) . . ?
O6 Ba2 Ba3 98.6(2) . . ?
O4 Ba2 Ba3 114.5(2) . . ?
N41 Ba2 Ba3 41.8(2) . . ?
N21 Ba2 Ba3 145.84(15) . . ?
Si2 Ba2 Ba3 98.69(4) 5_786 . ?
Si1 Ba2 Ba3 56.55(4) . . ?
Ba1 Ba2 Ba3 59.512(14) . . y
N11 Ba3 N12 30.0(2) . . ?
N11 Ba3 O2 93.7(2) . . ?
N12 Ba3 O2 111.7(2) . . ?
N11 Ba3 O5 101.6(2) . . ?
N12 Ba3 O5 80.1(2) . . ?
O2 Ba3 O5 163.6(2) . . ?
N11 Ba3 N32 117.9(2) . . ?
N12 Ba3 N32 99.0(2) . . ?
O2 Ba3 N32 73.5(2) . . ?
O5 Ba3 N32 94.0(2) . . ?
N11 Ba3 N41 95.6(2) . . ?
N12 Ba3 N41 122.1(2) . . ?
O2 Ba3 N41 77.1(2) . . ?
O5 Ba3 N41 106.8(2) . . ?
N32 Ba3 N41 136.1(2) . . ?
N11 Ba3 N42 123.5(2) . . ?
N12 Ba3 N42 149.4(2) . . ?
O2 Ba3 N42 75.0(2) . . ?
O5 Ba3 N42 100.7(2) . . ?
N32 Ba3 N42 111.4(2) . . ?
N41 Ba3 N42 28.0(2) . . ?
N11 Ba3 N31 144.8(2) . . ?
N12 Ba3 N31 121.4(2) . . ?
O2 Ba3 N31 80.9(2) . . ?
O5 Ba3 N31 83.3(2) . . ?
N32 Ba3 N31 27.2(2) . . ?
N41 Ba3 N31 116.6(2) . . ?
N42 Ba3 N31 88.9(2) . . ?
N11 Ba3 C42 90.9(3) . . ?
N12 Ba3 C42 109.5(2) . . ?
O2 Ba3 C42 101.0(2) . . ?
O5 Ba3 C42 84.7(2) . . ?
N32 Ba3 C42 150.7(2) . . ?
N41 Ba3 C42 24.1(2) . . ?
N42 Ba3 C42 41.1(2) . . ?
N31 Ba3 C42 124.4(2) . . ?
N11 Ba3 C44 129.6(2) . . ?
N12 Ba3 C44 142.1(2) . . ?
O2 Ba3 C44 97.6(2) . . ?
O5 Ba3 C44 77.2(2) . . ?
N32 Ba3 C44 112.4(2) . . ?
N41 Ba3 C44 41.0(2) . . ?
N42 Ba3 C44 23.5(2) . . ?
N31 Ba3 C44 85.6(2) . . ?
C42 Ba3 C44 38.7(3) . . ?
N11 Ba3 Ba1 126.6(2) . . ?
N12 Ba3 Ba1 128.3(2) . . ?
O2 Ba3 Ba1 39.66(12) . . ?
O5 Ba3 Ba1 124.2(2) . . ?
N32 Ba3 Ba1 42.0(2) . . ?
N41 Ba3 Ba1 95.8(2) . . ?
N42 Ba3 Ba1 76.7(2) . . ?
N31 Ba3 Ba1 41.35(14) . . ?
C42 Ba3 Ba1 116.9(2) . . ?
C44 Ba3 Ba1 89.6(2) . . ?
N11 Ba3 Ba2 102.7(2) . . ?
N12 Ba3 Ba2 131.6(2) . . ?
O2 Ba3 Ba2 37.98(11) . . ?
O5 Ba3 Ba2 140.40(13) . . ?
N32 Ba3 Ba2 101.6(2) . . ?
N41 Ba3 Ba2 40.13(15) . . ?
N42 Ba3 Ba2 39.70(14) . . ?
N31 Ba3 Ba2 94.23(15) . . ?
C42 Ba3 Ba2 64.2(2) . . ?
C44 Ba3 Ba2 63.2(2) . . ?
Ba1 Ba3 Ba2 59.648(13) . . y
O2 Si1 O1 107.4(3) . . y
O2 Si1 C1 113.7(4) . . ?
O1 Si1 C1 104.8(4) . . ?
O2 Si1 C2 111.6(4) . . ?
O1 Si1 C2 109.8(4) . . ?
C1 Si1 C2 109.2(4) . . ?
O2 Si1 Ba1 51.9(2) . . ?
O1 Si1 Ba1 57.7(2) . . ?
C1 Si1 Ba1 111.1(3) . . ?
C2 Si1 Ba1 139.7(3) . . ?
O2 Si1 Ba2 36.6(2) . . ?
O1 Si1 Ba2 106.8(2) . . ?
C1 Si1 Ba2 142.5(3) . . ?
C2 Si1 Ba2 78.2(3) . . ?
Ba1 Si1 Ba2 71.16(5) . . ?
O3 Si2 O1 108.0(3) . . y
O3 Si2 C4 111.3(4) . . ?
O1 Si2 C4 107.9(4) . . ?
O3 Si2 C3 110.6(4) . . ?
O1 Si2 C3 109.4(4) . . ?
C4 Si2 C3 109.5(5) . . ?
O3 Si2 Ba1 54.1(2) . . ?
O1 Si2 Ba1 55.8(2) . . ?
C4 Si2 Ba1 112.3(3) . . ?
C3 Si2 Ba1 138.2(3) . . ?
O3 Si2 Ba1 38.4(2) . 5_786 ?
O1 Si2 Ba1 111.8(2) . 5_786 ?
C4 Si2 Ba1 136.2(3) . 5_786 ?
C3 Si2 Ba1 73.8(3) . 5_786 ?
Ba1 Si2 Ba1 77.15(5) . 5_786 ?
O3 Si2 Ba2 37.3(2) . 5_786 ?
O1 Si2 Ba2 124.7(2) . 5_786 ?
C4 Si2 Ba2 74.1(3) . 5_786 ?
C3 Si2 Ba2 122.1(3) . 5_786 ?
Ba1 Si2 Ba2 71.98(5) . 5_786 ?
Ba1 Si2 Ba2 68.63(4) 5_786 5_786 ?
Si2 O1 Si1 146.9(4) . . y
Si2 O1 Ba1 96.2(3) . . ?
Si1 O1 Ba1 93.0(2) . . ?
Si1 O2 Ba2 122.7(3) . . ?
Si1 O2 Ba1 100.7(3) . . ?
Ba2 O2 Ba1 101.8(2) . . ?
Si1 O2 Ba3 122.9(3) . . ?
Ba2 O2 Ba3 103.4(2) . . ?
Ba1 O2 Ba3 100.7(2) . . ?
Si2 O3 Ba1 119.3(3) . 5_786 ?
Si2 O3 Ba2 121.6(3) . 5_786 ?
Ba1 O3 Ba2 104.7(2) 5_786 5_786 ?
Si2 O3 Ba1 98.7(3) . . ?
Ba1 O3 Ba1 109.4(2) 5_786 . ?
Ba2 O3 Ba1 100.8(2) 5_786 . ?
C12 N11 N12 107.1(9) . . ?
C12 N11 Ba3 169.2(7) . . ?
N12 N11 Ba3 76.1(5) . . ?
C14 N12 N11 107.9(8) . . ?
C14 N12 Ba3 169.4(7) . . ?
N11 N12 Ba3 73.8(5) . . ?
C14 C11 C12 106.2(10) . . ?
N11 C12 C11 108.9(10) . . ?
N11 C12 C13 120.2(11) . . ?
C11 C12 C13 130.8(11) . . ?
N12 C14 C11 109.8(10) . . ?
N12 C14 C15 120.4(10) . . ?
C11 C14 C15 129.8(10) . . ?
C22 N21 N22 107.2(7) . . ?
C22 N21 Ba2 175.0(6) . . ?
N22 N21 Ba2 73.5(4) . . ?
C22 N21 Ba1 89.3(5) . 5_786 ?
N22 N21 Ba1 73.9(4) . 5_786 ?
Ba2 N21 Ba1 95.6(2) . 5_786 ?
C24 N22 N21 108.4(7) . . ?
C24 N22 Ba2 172.6(6) . . ?
N21 N22 Ba2 77.6(4) . . ?
C24 N22 Ba1 87.3(5) . 5_786 ?
N21 N22 Ba1 78.9(4) . 5_786 ?
Ba2 N22 Ba1 98.2(2) . 5_786 ?
C22 C21 C24 105.1(8) . . ?
C22 C21 Ba1 72.8(5) . 5_786 ?
C24 C21 Ba1 68.6(5) . 5_786 ?
N21 C22 C21 110.3(8) . . ?
N21 C22 C23 121.0(8) . . ?
C21 C22 C23 128.6(9) . . ?
N21 C22 Ba1 66.4(5) . 5_786 ?
C21 C22 Ba1 83.2(6) . 5_786 ?
C23 C22 Ba1 119.6(6) . 5_786 ?
N22 C24 C21 109.0(8) . . ?
N22 C24 C25 120.8(9) . . ?
C21 C24 C25 130.2(9) . . ?
N22 C24 Ba1 67.6(5) . 5_786 ?
C21 C24 Ba1 87.0(6) . 5_786 ?
C25 C24 Ba1 111.1(6) . 5_786 ?
C32 N31 N32 106.8(8) . . ?
C32 N31 Ba1 149.8(6) . . ?
N32 N31 Ba1 77.9(4) . . ?
C32 N31 Ba3 116.4(6) . . ?
N32 N31 Ba3 68.6(4) . . ?
Ba1 N31 Ba3 93.3(2) . . ?
C34 N32 N31 108.1(7) . . ?
C34 N32 Ba3 113.6(6) . . ?
N31 N32 Ba3 84.2(5) . . ?
C34 N32 Ba1 149.9(6) . . ?
N31 N32 Ba1 73.8(4) . . ?
Ba3 N32 Ba1 96.5(2) . . ?
C34 C31 C32 105.5(8) . . ?
N31 C32 C31 110.0(9) . . ?
N31 C32 C33 121.9(9) . . ?
C31 C32 C33 128.1(9) . . ?
N32 C34 C31 109.7(8) . . ?
N32 C34 C35 120.2(8) . . ?
C31 C34 C35 130.1(8) . . ?
C42 N41 N42 106.5(8) . . ?
C42 N41 Ba2 165.9(6) . . ?
N42 N41 Ba2 74.1(4) . . ?
C42 N41 Ba3 95.7(5) . . ?
N42 N41 Ba3 78.2(4) . . ?
Ba2 N41 Ba3 98.1(2) . . ?
C44 N42 N41 107.8(8) . . ?
C44 N42 Ba2 166.8(6) . . ?
N41 N42 Ba2 76.4(4) . . ?
C44 N42 Ba3 95.7(6) . . ?
N41 N42 Ba3 73.8(4) . . ?
Ba2 N42 Ba3 97.5(2) . . ?
C42 C41 C44 105.5(9) . . ?
N41 C42 C41 110.4(9) . . ?
N41 C42 C43 120.7(10) . . ?
C41 C42 C43 128.9(10) . . ?
N41 C42 Ba3 60.2(5) . . ?
C41 C42 Ba3 90.4(6) . . ?
C43 C42 Ba3 114.5(7) . . ?
N42 C44 C41 109.8(9) . . ?
N42 C44 C45 119.4(9) . . ?
C41 C44 C45 130.8(9) . . ?
N42 C44 Ba3 60.7(5) . . ?
C41 C44 Ba3 88.4(6) . . ?
C45 C44 Ba3 116.7(7) . . ?
C46 O4 C49 105.3(8) . . ?
C46 O4 Ba2 128.6(6) . . ?
C49 O4 Ba2 125.8(6) . . ?
O4 C46 C47 109.4(8) . . ?
C48 C47 C46 103.8(8) . . ?
C49 C48 C47 104.8(9) . . ?
O4 C49 C48 106.0(9) . . ?
C59 O5 C56 107.4(7) . . ?
C59 O5 Ba3 135.9(6) . . ?
C56 O5 Ba3 115.2(5) . . ?
O5 C56 C57 107.4(8) . . ?
C58 C57 C56 105.7(9) . . ?
C57 C58 C59 106.3(9) . . ?
O5 C59 C58 108.0(8) . . ?
C66 O6 C69 104.9(8) . . ?
C66 O6 Ba2 121.5(7) . . ?
C69 O6 Ba2 130.5(7) . . ?
O6 C66 C67 109.0(9) . . ?
C68 C67 C66 106.7(9) . . ?
C67 C68 C69 105.3(10) . . ?
O6 C69 C68 107.7(10) . . ?

_refine_diff_density_max     .706
_refine_diff_density_min    -.691
_refine_diff_density_rms     .146



CIF FILE FOR DALTON MANUSCRIPT B009121I




<<1.cif>>