#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006430
loop_
_publ_author_name
'Näther, Christian'
'Hauck, Tim'
'Bock, Hans'
_publ_section_title
;
 Pentakis(tetrahydrofuran)barium Bis(carbazolate) Tetrahydrofuran
 Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270197003363
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ba(C4 H8 O1)5] (C12 H8 N)2  , C4 H8 O1'
_chemical_formula_moiety
'2(C12 H8 N1) - , [Ba(C4 H8 O1)5] 2+ , C4 H8 O1'
_chemical_formula_sum            'C48 H64 Ba N2 O6'
_chemical_formula_weight         902.35
_chemical_name_common            Carbazole-barium-pentakis(THF)-THF
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.854(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.7566(9)
_cell_length_b                   15.9146(9)
_cell_length_c                   9.5363(7)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      10.5
_cell_volume                     2288.6(3)
_computing_cell_refinement       DIF-4
_computing_data_collection       'DIF-4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU-4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE AED-II'
_diffrn_measurement_method       'ω-2θ scan'
_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  0.0059
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5628
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type
'empirical, \y scans (SHELXTL/PC, XEMP; Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.596
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.012(11)
_refine_ls_extinction_coef       0.0072(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_obs          .0233
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0564
_refine_ls_wR_factor_obs         .0564
_reflns_number_observed          4578
_reflns_number_total             4579
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1064.cif
_cod_data_source_block           Carbazole-barium
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2288.6(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2006430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 .13719(13) -.0266(2) -.1227(2) .0457(4) Uani d . 1 . N
C1 .0930(2) .0900(2) -.3039(3) .0497(6) Uani d . 1 . C
H1 .0312(2) .0832(2) -.3179(3) .060 Uiso calc R 1 . H
C2 .1231(2) .1527(2) -.3765(3) .0570(7) Uani d . 1 . C
H2 .0817(2) .1898(2) -.4386(3) .068 Uiso calc R 1 . H
C3 .2148(3) .1630(2) -.3604(3) .0587(7) Uani d . 1 . C
H3 .2343(3) .2063(2) -.4122(3) .070 Uiso calc R 1 . H
C4 .2758(2) .1099(2) -.2693(3) .0509(6) Uani d . 1 . C
H4 .3372(2) .1162(2) -.2593(3) .061 Uiso calc R 1 . H
C5 .24701(14) .0466(2) -.1915(2) .0402(5) Uani d . 1 . C
C6 .15405(13) .0359(2) -.2087(2) .0404(4) Uani d . 1 . C
C7 .2405(3) -.1201(2) .0589(4) .0619(8) Uani d . 1 . C
H7 .1948(3) -.1496(2) .0849(4) .074 Uiso calc R 1 . H
C8 .3290(3) -.1390(3) .1258(4) .0718(10) Uani d . 1 . C
H8 .3435(3) -.1816(3) .1987(4) .086 Uiso calc R 1 . H
C9 .3979(3) -.0968(3) .0883(5) .0697(10) Uani d . 1 . C
H9 .4579(3) -.1110(3) .1360(5) .084 Uiso calc R 1 . H
C10 .3786(2) -.0350(3) -.0171(4) .0570(6) Uani d . 1 . C
H10 .4249(2) -.0066(3) -.0432(4) .068 Uiso calc R 1 . H
C11 .28934(14) -.0145(2) -.0856(3) .0419(9) Uani d . 1 . C
C12 .2197(2) -.0569(2) -.0470(3) .0447(5) Uani d . 1 . C
Ba1 0 0 0 .03057(4) Uani d S 1 . Ba
O1 .10277(13) -.0366(2) .2848(2) .0545(5) Uani d . 1 . O
C21 .0768(2) -.0700(3) .4035(3) .0607(8) Uani d . 1 . C
H21A .0224(2) -.1043(3) .3667(3) .073 Uiso calc R 1 . H
H21B .0643(2) -.0240(3) .4645(3) .073 Uiso calc R 1 . H
C22 .1519(3) -.1236(3) .4924(4) .0681(9) Uani d . 1 . C
H22A .1446(3) -.1829(3) .4598(4) .082 Uiso calc R 1 . H
H22B .1565(3) -.1208(3) .5980(4) .082 Uiso calc R 1 . H
C23 .2319(2) -.0841(3) .4612(4) .0614(8) Uani d . 1 . C
H23A .2642(2) -.1259(3) .4191(4) .074 Uiso calc R 1 . H
H23B .2731(2) -.0608(3) .5519(4) .074 Uiso calc R 1 . H
C24 .1941(2) -.0143(2) .3513(3) .0560(11) Uani d . 1 . C
H24A .1986(2) .0407(2) .4015(3) .067 Uiso calc R 1 . H
H24B .2265(2) -.0111(2) .2766(3) .067 Uiso calc R 1 . H
O2 .1039(2) .1404(2) .1011(2) .0538(5) Uani d . 1 . O
C31 .1906(2) .1606(2) .0892(3) .0543(6) Uani d . 1 . C
H31A .1861(2) .1879(2) -.0060(3) .065 Uiso calc R 1 . H
H31B .2272(2) .1092(2) .0975(3) .065 Uiso calc R 1 . H
C32 .2309(3) .2203(3) .2152(4) .0682(10) Uani d . 1 . C
H32A .2646(3) .1891(3) .3038(4) .082 Uiso calc R 1 . H
H32B .2708(3) .2614(3) .1885(4) .082 Uiso calc R 1 . H
C33 .1511(3) .2633(2) .2398(4) .0685(10) Uani d . 1 . C
H33A .1632(3) .2839(2) .3417(4) .082 Uiso calc PR .70 1 H
H33B .1304(3) .3106(2) .1709(4) .082 Uiso calc PR .70 1 H
H33C .1520(3) .3240(2) .2171(4) .082 Uiso calc PR .30 2 H
H33D .1518(3) .2574(2) .3435(4) .082 Uiso calc PR .30 2 H
C34 .0876(4) .1939(4) .2097(6) .0625(12) Uani d P .70 1 C
H34A .0934(4) .1616(4) .3007(6) .075 Uiso calc PR .70 1 H
H34B .0265(4) .2163(4) .1752(6) .075 Uiso calc PR .70 1 H
C34' .0643(6) .2208(7) .1355(11) .047(2) Uiso d P .30 2 C
H34C .0190(6) .2105(7) .1870(11) .056 Uiso calc PR .30 2 H
H34D .0382(6) .2547(7) .0464(11) .056 Uiso calc PR .30 2 H
O3 0 -.1750(3) 0 .0861(15) Uani d S 1 . O
C41 -.0269(5) -.3134(3) .0565(6) .091(2) Uani d . 1 . C
H41A -.0906(5) -.3237(3) .0080(6) .109 Uiso calc PR .75 3 H
H41B -.0044(5) -.3567(3) .1329(6) .109 Uiso calc PR .75 3 H
H41C -.0731(5) -.3576(3) .0350(6) .109 Uiso calc PR .25 4 H
H41D .0119(5) -.3200(3) .1581(6) .109 Uiso calc PR .25 4 H
C42 -.0120(4) -.2265(3) .1207(5) .0608(10) Uani d P .75 3 C
H42A -.0638(4) -.2072(3) .1509(5) .073 Uiso calc PR .75 3 H
H42B .0415(4) -.2246(3) .2064(5) .073 Uiso calc PR .75 3 H
C42' -.0621(11) -.2361(13) .032(2) .071(4) Uiso d P .25 4 C
H42C -.0788(11) -.2173(13) .120(2) .085 Uiso calc PR .25 4 H
H42D -.1168(11) -.2382(13) -.052(2) .085 Uiso calc PR .25 4 H
O4 .5000 -.003(2) .5000 .355(10) Uiso d SD 1 . O
C51 .4259(12) .0623(10) .4405(18) .215(7) Uiso d D 1 . C
H51A .3638(12) .0491(10) .4081(18) .258 Uiso d R 1 . H
H51B .4492(12) .0676(10) .3584(18) .258 Uiso d R 1 . H
C52 .4566(10) .1503(14) .442(2) .146(7) Uiso d PD .50 5 C
H52A .4426(10) .1389(14) .530(2) .175 Uiso d PR .50 5 H
H52B .4243(10) .1992(14) .395(2) .175 Uiso d PR .50 5 H
C52' .464(2) .136(2) .542(4) .259(19) Uiso d PD .50 6 C
H52C .488(2) .170(2) .627(4) .311 Uiso d PR .50 6 H
H52D .476(2) .163(2) .460(4) .311 Uiso d PR .50 6 H
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_publ_flag
C6 N1 C12 104.6(2) n
C6 N1 Ba1 117.1(2) n
C12 N1 Ba1 124.4(2) n
C2 C1 C6 119.8(3) y
C1 C2 C3 121.3(3) y
C4 C3 C2 119.9(3) y
C3 C4 C5 120.0(3) y
C4 C5 C11 135.2(2) y
C4 C5 C6 120.1(3) y
C11 C5 C6 104.6(2) y
N1 C6 C1 128.2(2) y
N1 C6 C5 112.9(2) y
C1 C6 C5 118.9(3) y
C8 C7 C12 118.8(3) y
C7 C8 C9 121.7(4) y
C10 C9 C8 120.3(3) y
C9 C10 C11 118.9(3) y
C10 C11 C5 133.5(2) y
C10 C11 C12 120.8(3) y
C5 C11 C12 105.7(2) y
N1 C12 C7 128.2(3) y
N1 C12 C11 112.3(2) y
C7 C12 C11 119.5(3) y
N1 Ba1 N1 162.46(11) n
N1 Ba1 O2 115.48(7) n
N1 Ba1 O2 79.38(7) n
N1 Ba1 O2 79.38(7) n
N1 Ba1 O2 115.48(7) n
O2 Ba1 O2 72.59(11) n
N1 Ba1 O3 81.23(6) n
N1 Ba1 O3 81.23(6) n
O2 Ba1 O3 143.70(6) n
O2 Ba1 O3 143.70(6) n
N1 Ba1 O1 94.32(6) n
N1 Ba1 O1 82.01(6) n
O2 Ba1 O1 128.61(8) n
O2 Ba1 O1 73.28(8) n
O3 Ba1 O1 77.96(6) n
N1 Ba1 O1 82.01(6) n
N1 Ba1 O1 94.32(6) n
O2 Ba1 O1 73.28(8) n
O2 Ba1 O1 128.61(8) n
O3 Ba1 O1 77.96(6) n
O1 Ba1 O1 155.92(12) n
C21 O1 C24 103.0(2) n
C21 O1 Ba1 129.5(2) n
C24 O1 Ba1 127.0(2) n
O1 C21 C22 107.5(3) n
C21 C22 C23 102.6(3) n
C22 C23 C24 104.8(3) n
O1 C24 C23 105.4(3) n
C34 O2 C31 107.4(3) n
C31 O2 C34' 106.9(4) n
C34 O2 Ba1 121.6(3) n
C31 O2 Ba1 129.1(2) n
C34' O2 Ba1 121.5(4) n
O2 C31 C32 105.4(3) n
C33 C32 C31 103.4(3) n
C34 C33 C32 100.3(3) n
C32 C33 C34' 108.3(4) n
O2 C34 C33 109.8(4) n
O2 C34' C33 99.4(6) n
C42 O3 C42 112.1(5) n
C42' O3 C42' 97.4(16) n
C42 O3 Ba1 123.9(2) n
C42 O3 Ba1 123.9(2) n
C42' O3 Ba1 131.3(8) n
C42' O3 Ba1 131.3(8) n
C42' C41 C41 99.3(8) n
C42 C41 C41 103.3(4) n
O3 C42 C41 103.6(4) n
C41 C42' O3 112.0(12) n
O4 O4 C51 0.(10) n
O4 O4 C51 0.(10) n
C51 O4 C51 95.(3) n
C52 C51 O4 115.1(17) n
C52' C51 O4 100.(2) n
C52 C51 O4 115.1(17) n
C52' C51 O4 100.(2) n
O4 C51 O4 0.(2) n
C51 C52 C52 103.1(11) n
C51 C52' C52' 84.(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C6 . 1.363(4) n
N1 C12 . 1.379(4) n
N1 Ba1 . 2.772(2) y
C1 C2 . 1.374(5) n
C1 C6 . 1.409(4) n
C2 C3 . 1.417(5) n
C3 C4 . 1.382(5) n
C4 C5 . 1.402(4) n
C5 C11 . 1.421(4) n
C5 C6 . 1.436(3) n
C7 C8 . 1.389(6) n
C7 C12 . 1.395(5) n
C8 C9 . 1.407(7) n
C9 C10 . 1.376(6) n
C10 C11 . 1.407(3) n
C11 C12 . 1.425(3) n
Ba1 N1 2 2.772(2) y
Ba1 O2 . 2.773(2) y
Ba1 O2 2 2.773(2) y
Ba1 O3 . 2.785(4) y
Ba1 O1 2 2.790(2) y
Ba1 O1 . 2.790(2) y
O1 C21 . 1.414(4) n
O1 C24 . 1.439(4) n
C21 C22 . 1.505(5) n
C22 C23 . 1.514(6) n
C23 C24 . 1.524(5) n
O2 C34 . 1.420(5) n
O2 C31 . 1.440(4) n
O2 C34' . 1.500(11) n
C31 C32 . 1.519(4) n
C32 C33 . 1.509(7) n
C33 C34 . 1.461(7) n
C33 C34' . 1.590(10) n
O3 C42 . 1.469(5) n
O3 C42 2 1.469(5) n
O3 C42' . 1.47(2) n
O3 C42' 2 1.47(2) n
C41 C42' . 1.34(2) n
C41 C42 . 1.503(7) n
C41 C41 2 1.552(12) n
O4 O4 2_656 .00(7) n
O4 C51 2_656 1.54(3) n
O4 C51 . 1.54(3) n
C51 C52 . 1.48(2) n
C51 C52' . 1.53(3) n
C51 O4 2_656 1.54(3) n
C52 C52 2_656 1.50(2) n
C52' C52' 2_656 1.56(3) n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . 1.5(5) n
C1 C2 C3 C4 . . -0.6(5) n
C2 C3 C4 C5 . . -0.8(5) n
C3 C4 C5 C11 . . -176.0(3) n
C3 C4 C5 C6 . . 1.3(4) n
C12 N1 C6 C1 . . -177.1(2) n
Ba1 N1 C6 C1 . . -35.1(3) n
C12 N1 C6 C5 . . 0.5(3) n
Ba1 N1 C6 C5 . . 142.5(2) n
C2 C1 C6 N1 . . 176.5(3) n
C2 C1 C6 C5 . . -1.0(4) n
C4 C5 C6 N1 . . -178.2(2) n
C11 C5 C6 N1 . . -0.2(3) n
C4 C5 C6 C1 . . -0.4(3) n
C11 C5 C6 C1 . . 177.7(2) n
C12 C7 C8 C9 . . -0.6(6) n
C7 C8 C9 C10 . . -0.1(6) n
C8 C9 C10 C11 . . 0.5(6) n
C9 C10 C11 C5 . . 177.0(3) n
C9 C10 C11 C12 . . -0.1(5) n
C4 C5 C11 C10 . . 0.0(5) n
C6 C5 C11 C10 . . -177.6(3) n
C4 C5 C11 C12 . . 177.4(3) n
C6 C5 C11 C12 . . -0.2(3) n
C6 N1 C12 C7 . . 178.3(3) n
Ba1 N1 C12 C7 . . 39.9(4) n
C6 N1 C12 C11 . . -0.6(3) n
Ba1 N1 C12 C11 . . -139.0(2) n
C8 C7 C12 N1 . . -177.8(3) n
C8 C7 C12 C11 . . 1.0(5) n
C10 C11 C12 N1 . . 178.3(3) n
C5 C11 C12 N1 . . 0.5(3) n
C10 C11 C12 C7 . . -0.7(4) n
C5 C11 C12 C7 . . -178.5(3) n
C6 N1 Ba1 N1 . 2 155.1(2) n
C12 N1 Ba1 N1 . 2 -71.1(2) n
C6 N1 Ba1 O2 . . -55.7(2) n
C12 N1 Ba1 O2 . . 78.0(2) n
C6 N1 Ba1 O2 . 2 9.0(2) n
C12 N1 Ba1 O2 . 2 142.8(2) n
C6 N1 Ba1 O3 . . 155.1(2) n
C12 N1 Ba1 O3 . . -71.1(2) n
C6 N1 Ba1 O1 . 2 76.1(2) n
C12 N1 Ba1 O1 . 2 -150.1(2) n
C6 N1 Ba1 O1 . . -127.8(2) n
C12 N1 Ba1 O1 . . 6.0(2) n
N1 Ba1 O1 C21 2 . 11.5(3) n
N1 Ba1 O1 C21 . . -151.2(3) n
O2 Ba1 O1 C21 . . 131.2(3) n
O2 Ba1 O1 C21 2 . 81.0(3) n
O3 Ba1 O1 C21 . . -71.2(3) n
O1 Ba1 O1 C21 2 . -71.2(3) n
N1 Ba1 O1 C24 2 . -158.9(3) n
N1 Ba1 O1 C24 . . 38.4(3) n
O2 Ba1 O1 C24 . . -39.2(2) n
O2 Ba1 O1 C24 2 . -89.4(3) n
O3 Ba1 O1 C24 . . 118.4(2) n
O1 Ba1 O1 C24 2 . 118.4(2) n
C24 O1 C21 C22 . . -41.2(4) n
Ba1 O1 C21 C22 . . 146.7(3) n
O1 C21 C22 C23 . . 26.9(4) n
C21 C22 C23 C24 . . -2.7(4) n
C21 O1 C24 C23 . . 38.3(3) n
Ba1 O1 C24 C23 . . -149.3(2) n
C22 C23 C24 O1 . . -21.5(4) n
N1 Ba1 O2 C34 2 . 0.7(4) n
N1 Ba1 O2 C34 . . -169.4(4) n
O2 Ba1 O2 C34 2 . 69.4(3) n
O3 Ba1 O2 C34 . . -110.6(3) n
O1 Ba1 O2 C34 2 . 119.9(3) n
O1 Ba1 O2 C34 . . -71.6(3) n
N1 Ba1 O2 C31 2 . 163.0(2) n
N1 Ba1 O2 C31 . . -7.2(2) n
O2 Ba1 O2 C31 2 . -128.3(3) n
O3 Ba1 O2 C31 . . 51.7(3) n
O1 Ba1 O2 C31 2 . -77.9(3) n
O1 Ba1 O2 C31 . . 90.7(3) n
N1 Ba1 O2 C34' 2 . -37.4(5) n
N1 Ba1 O2 C34' . . 152.4(5) n
O2 Ba1 O2 C34' 2 . 31.3(5) n
O3 Ba1 O2 C34' . . -148.7(5) n
O1 Ba1 O2 C34' 2 . 81.7(5) n
O1 Ba1 O2 C34' . . -109.7(5) n
C34 O2 C31 C32 . . 8.7(5) n
C34' O2 C31 C32 . . 42.6(5) n
Ba1 O2 C31 C32 . . -155.5(2) n
O2 C31 C32 C33 . . -28.4(4) n
C31 C32 C33 C34 . . 36.0(4) n
C31 C32 C33 C34' . . 5.3(6) n
C31 O2 C34 C33 . . 15.4(5) n
C34' O2 C34 C33 . . -78.9(9) n
Ba1 O2 C34 C33 . . -179.0(3) n
C32 C33 C34 O2 . . -32.5(5) n
C34' C33 C34 O2 . . 76.0(8) n
C34 O2 C34' C33 . . 59.3(7) n
C31 O2 C34' C33 . . -36.7(6) n
Ba1 O2 C34' C33 . . 159.7(3) n
C34 C33 C34' O2 . . -61.2(7) n
C32 C33 C34' O2 . . 18.1(7) n
N1 Ba1 O3 C42 2 . -40.5(3) n
N1 Ba1 O3 C42 . . 139.5(3) n
O2 Ba1 O3 C42 . . 81.2(3) n
O2 Ba1 O3 C42 2 . -98.8(3) n
O1 Ba1 O3 C42 2 . -136.9(3) n
O1 Ba1 O3 C42 . . 43.1(3) n
N1 Ba1 O3 C42 2 2 139.5(3) n
N1 Ba1 O3 C42 . 2 -40.5(3) n
O2 Ba1 O3 C42 . 2 -98.8(3) n
O2 Ba1 O3 C42 2 2 81.2(3) n
O1 Ba1 O3 C42 2 2 43.1(3) n
O1 Ba1 O3 C42 . 2 -136.9(3) n
N1 Ba1 O3 C42' 2 . 8.8(9) n
N1 Ba1 O3 C42' . . -171.2(9) n
O2 Ba1 O3 C42' . . 130.5(9) n
O2 Ba1 O3 C42' 2 . -49.5(9) n
O1 Ba1 O3 C42' 2 . -87.6(9) n
O1 Ba1 O3 C42' . . 92.4(9) n
N1 Ba1 O3 C42' 2 2 -171.2(9) n
N1 Ba1 O3 C42' . 2 8.8(9) n
O2 Ba1 O3 C42' . 2 -49.5(9) n
O2 Ba1 O3 C42' 2 2 130.5(9) n
O1 Ba1 O3 C42' 2 2 92.4(9) n
O1 Ba1 O3 C42' . 2 -87.6(9) n
C42 O3 C42 C41 2 . -12.0(3) n
C42' O3 C42 C41 . . 52.3(13) n
C42' O3 C42 C41 2 . -46.7(8) n
Ba1 O3 C42 C41 . . 168.0(3) n
C42' C41 C42 O3 . . -58.5(13) n
C41 C41 C42 O3 2 . 30.2(7) n
C42 C41 C42' O3 . . 63.0(11) n
C41 C41 C42' O3 2 . -36.7(13) n
C42 O3 C42' C41 . . -68.3(12) n
C42 O3 C42' C41 2 . 55.0(12) n
C42' O3 C42' C41 2 . 16.0(6) n
Ba1 O3 C42' C41 . . -164.0(6) n
O4 O4 C51 C52 2_656 . 0.E1(10) n
C51 O4 C51 C52 2_656 . 9.8(12) n
O4 O4 C51 C52' 2_656 . 0.E1(10) n
C51 O4 C51 C52' 2_656 . -26.0(9) n
O4 O4 C51 O4 2_656 2_656 0.00(15) n
C51 O4 C51 O4 2_656 2_656 0.E1(10) n
C52' C51 C52 C52 . 2_656 47.(2) n
O4 C51 C52 C52 2_656 2_656 -25.(3) n
O4 C51 C52 C52 . 2_656 -25.(3) n
C52 C51 C52' C52' . 2_656 -51.7(14) n
O4 C51 C52' C52' 2_656 2_656 67.(2) n
O4 C51 C52' C52' . 2_656 67.(2) n
