#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/30/2013007.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_2013007
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Usman, Anwar'
.
'Fun, Hoong-Kun'
.
_publ_section_title
;
 A ternary complex of
 aqua(18-crown-6)bis(o-nitrophenolato)barium(II), the
 triaqua(18-crown-6)(o-nitrophenolato)barium(II) cation and the
 o-nitrophenolate anion
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m531
_journal_page_last               m533
_journal_paper_doi               10.1107/S0108270102016451
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
;
[Ba (C12 H24 O6) (C6 H4 N O3) (H2 O)3] (C6 H4 N O3) [Ba (C12 H24 O6) (C6 H4 N
O3)2 (H2 O)]
;
_chemical_formula_moiety
'C18 H34 Ba N O12 + , C6 H4 N O3 - , C24 H34 Ba N2 O13'
_chemical_formula_sum            'C48 H72 Ba2 N4 O28'
_chemical_formula_weight         1427.78
_chemical_name_systematic
;
triaqua(1,4,7,10,13,16-hexaoxacyclooctadecane-κ⁶O)(2-nitrophenolato-
\kO)barium(II)--2-nitrophenolate--aqua(1,4,7,10,13,16-
hexaoxacyclooctadecane-κ⁶O)bis(2-nitrophenolato-κ²O,O')barium(II)
(1/1/1)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.9362(2)
_cell_angle_beta                 109.7546(7)
_cell_angle_gamma                108.8642(7)
_cell_formula_units_Z            2
_cell_length_a                   13.7492(3)
_cell_length_b                   14.9672(3)
_cell_length_c                   16.8669(3)
_cell_measurement_reflns_used    7466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.52
_cell_volume                     2969.64(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.081
_diffrn_reflns_av_sigmaI/netI    0.147
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17916
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.47
_refine_diff_density_min         -2.90
_refine_ls_extinction_coef       0.0175(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.171
_reflns_number_gt                10337
_reflns_number_total             13455
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av1117.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2969.60(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013007
_cod_database_fobs_code          2013007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0.00994(2) -0.022354(19) 0.250290(16) 0.02284(11) Uani d . 1 . . Ba
Ba2 -0.03274(2) 0.414640(19) 0.243444(17) 0.02569(11) Uani d . 1 . . Ba
N1 0.2253(4) 0.2357(4) 0.4262(3) 0.0406(11) Uani d . 1 . . N
N2 -0.2356(5) 0.0141(4) 0.0846(3) 0.0518(14) Uani d . 1 . . N
N3 -0.3297(5) 0.4673(4) 0.0473(3) 0.0506(14) Uani d . 1 . . N
N4 0.3601(4) 0.7976(4) 0.4740(3) 0.0451(12) Uani d . 1 . . N
O1 0.0163(3) -0.0789(3) 0.4117(2) 0.0365(8) Uani d . 1 . . O
O2 0.2255(3) 0.0223(3) 0.4003(2) 0.0355(8) Uani d . 1 . . O
O3 0.1996(3) -0.0557(3) 0.2311(2) 0.0418(9) Uani d . 1 . . O
O4 0.0147(4) -0.0765(3) 0.0811(2) 0.0422(9) Uani d . 1 . . O
O5 -0.1939(3) -0.1764(3) 0.0924(2) 0.0385(9) Uani d . 1 . . O
O6 -0.1802(3) -0.1921(3) 0.2572(2) 0.0395(9) Uani d . 1 . . O
O7 0.0108(3) -0.2130(3) 0.2371(3) 0.0482(10) Uani d . 1 . . O
H1W1 -0.0451 -0.2647 0.1931 0.072 Uiso d R 1 . . H
H2W1 0.0673 -0.2218 0.2770 0.072 Uiso d R 1 . . H
O8 0.1372(3) 0.1474(3) 0.2358(3) 0.0453(10) Uani d . 1 . . O
O9 0.1270(4) 0.1724(3) 0.3930(3) 0.0478(10) Uani d . 1 . . O
O10 0.2683(4) 0.2850(4) 0.5031(3) 0.0682(14) Uani d . 1 . . O
O11 -0.1345(3) 0.0555(3) 0.2759(3) 0.0436(9) Uani d . 1 . . O
O12 -0.1355(4) 0.0366(3) 0.1152(3) 0.0512(10) Uani d . 1 . . O
O13 -0.2894(6) -0.0031(6) 0.0067(4) 0.106(3) Uani d . 1 . . O
O14 -0.0341(3) 0.3823(3) 0.4055(2) 0.0375(9) Uani d . 1 . . O
O15 0.1715(3) 0.4434(3) 0.3871(2) 0.0364(8) Uani d . 1 . . O
O16 0.1746(3) 0.4587(3) 0.2256(2) 0.0364(8) Uani d . 1 . . O
O17 -0.0278(3) 0.3499(3) 0.0772(2) 0.0353(8) Uani d . 1 . . O
O18 -0.2357(3) 0.3064(3) 0.0921(2) 0.0358(8) Uani d . 1 . . O
O19 -0.2324(3) 0.2854(3) 0.2528(3) 0.0424(9) Uani d . 1 . . O
O20 -0.0166(4) 0.2386(3) 0.2406(3) 0.0504(11) Uani d . 1 . . O
H1W2 -0.0788 0.1838 0.2252 0.076 Uiso d R 1 . . H
H2W2 0.0510 0.2349 0.2549 0.076 Uiso d R 1 . . H
O21 -0.1538(4) 0.5488(4) 0.2217(3) 0.0658(14) Uani d . 1 . . O
O22 -0.2441(5) 0.5154(4) 0.0416(3) 0.0694(14) Uani d . 1 . . O
O23 -0.4053(5) 0.3967(4) -0.0149(3) 0.0827(18) Uani d . 1 . . O
O24 0.0079(3) 0.5676(3) 0.1566(2) 0.0409(9) Uani d . 1 . . O
H1W3 -0.0314 0.6059 0.1522 0.061 Uiso d R 1 . . H
H2W3 0.0598 0.5770 0.1339 0.061 Uiso d R 1 . . H
O25 0.0383(3) 0.6025(3) 0.3634(2) 0.0389(9) Uani d . 1 . . O
H1W4 -0.0034 0.6385 0.3519 0.058 Uiso d R 1 . . H
H2W4 0.1022 0.6252 0.4125 0.058 Uiso d R 1 . . H
O26 0.1824(3) 0.7160(3) 0.2995(3) 0.0423(9) Uani d . 1 . . O
O27 0.2708(4) 0.7563(4) 0.4771(3) 0.0726(16) Uani d . 1 . . O
O28 0.4388(4) 0.8640(5) 0.5382(3) 0.0865(18) Uani d . 1 . . O
C1 0.1213(5) -0.0735(5) 0.4741(4) 0.0432(14) Uani d . 1 . . C
H1A 0.1354 -0.1304 0.4548 0.052 Uiso calc R 1 . . H
H1B 0.1184 -0.0726 0.5308 0.052 Uiso calc R 1 . . H
C2 0.2131(5) 0.0184(5) 0.4809(3) 0.0447(14) Uani d . 1 . . C
H2A 0.1980 0.0744 0.5009 0.054 Uiso calc R 1 . . H
H2B 0.2838 0.0241 0.5248 0.054 Uiso calc R 1 . . H
C3 0.2910(4) -0.0295(4) 0.3835(4) 0.0395(13) Uani d . 1 . . C
H3A 0.2522 -0.0991 0.3752 0.047 Uiso calc R 1 . . H
H3B 0.3633 -0.0058 0.4331 0.047 Uiso calc R 1 . . H
C4 0.3080(5) -0.0130(5) 0.3029(4) 0.0428(13) Uani d . 1 . . C
H4A 0.3429 0.0568 0.3097 0.051 Uiso calc R 1 . . H
H4B 0.3564 -0.0438 0.2926 0.051 Uiso calc R 1 . . H
C5 0.2035(6) -0.0586(5) 0.1473(4) 0.0538(17) Uani d . 1 . . C
H5A 0.2573 -0.0856 0.1426 0.065 Uiso calc R 1 . . H
H5B 0.2284 0.0076 0.1414 0.065 Uiso calc R 1 . . H
C6 0.0948(5) -0.1177(5) 0.0783(4) 0.0492(15) Uani d . 1 . . C
H6A 0.0696 -0.1838 0.0845 0.059 Uiso calc R 1 . . H
H6B 0.0999 -0.1215 0.0221 0.059 Uiso calc R 1 . . H
C7 -0.0956(5) -0.1236(5) 0.0055(4) 0.0470(15) Uani d . 1 . . C
H7A -0.1297 -0.0763 -0.0037 0.056 Uiso calc R 1 . . H
H7B -0.0851 -0.1450 -0.0469 0.056 Uiso calc R 1 . . H
C8 -0.1698(6) -0.2075(5) 0.0200(4) 0.0518(16) Uani d . 1 . . C
H8A -0.2394 -0.2408 -0.0322 0.062 Uiso calc R 1 . . H
H8B -0.1344 -0.2535 0.0318 0.062 Uiso calc R 1 . . H
C9 -0.2757(5) -0.2570(4) 0.1039(4) 0.0463(14) Uani d . 1 . . C
H9A -0.2517 -0.3112 0.1061 0.056 Uiso calc R 1 . . H
H9B -0.3479 -0.2797 0.0543 0.056 Uiso calc R 1 . . H
C10 -0.2879(4) -0.2249(4) 0.1865(4) 0.0394(12) Uani d . 1 . . C
H10A -0.3141 -0.1720 0.1841 0.047 Uiso calc R 1 . . H
H10B -0.3421 -0.2793 0.1945 0.047 Uiso calc R 1 . . H
C11 -0.1827(5) -0.1704(5) 0.3411(4) 0.0428(14) Uani d . 1 . . C
H11A -0.2451 -0.2223 0.3434 0.051 Uiso calc R 1 . . H
H11B -0.1924 -0.1092 0.3524 0.051 Uiso calc R 1 . . H
C12 -0.0727(5) -0.1618(5) 0.4091(4) 0.0409(13) Uani d . 1 . . C
H12A -0.0757 -0.1548 0.4662 0.049 Uiso calc R 1 . . H
H12B -0.0599 -0.2208 0.3944 0.049 Uiso calc R 1 . . H
C13 -0.2445(2) 0.0316(3) 0.2310(2) 0.0355(11) Uani d G 1 . . C
C14 -0.3076(3) 0.0297(3) 0.28049(19) 0.0488(15) Uani d G 1 . . C
H14 -0.2722 0.0484 0.3414 0.059 Uiso calc R 1 . . H
C15 -0.4236(3) 0.0001(4) 0.2390(3) 0.071(2) Uani d G 1 . . C
H15 -0.4658 -0.0012 0.2721 0.085 Uiso calc R 1 . . H
C16 -0.4765(2) -0.0278(4) 0.1480(3) 0.078(3) Uani d G 1 . . C
H16 -0.5541 -0.0476 0.1202 0.094 Uiso calc R 1 . . H
C17 -0.4133(3) -0.0260(3) 0.0985(2) 0.0565(17) Uani d G 1 . . C
H17 -0.4487 -0.0446 0.0376 0.068 Uiso calc R 1 . . H
C18 -0.2973(3) 0.0037(3) 0.1400(2) 0.0384(12) Uani d G 1 . . C
C19 0.2466(2) 0.2082(2) 0.2851(2) 0.0353(11) Uani d G 1 . . C
C20 0.3160(3) 0.2276(3) 0.2404(2) 0.0481(15) Uani d G 1 . . C
H20 0.2871 0.1982 0.1805 0.058 Uiso calc R 1 . . H
C21 0.4287(3) 0.2910(4) 0.2852(3) 0.065(2) Uani d G 1 . . C
H21 0.4752 0.3040 0.2553 0.078 Uiso calc R 1 . . H
C22 0.4720(2) 0.3350(4) 0.3747(3) 0.078(3) Uani d G 1 . . C
H22 0.5474 0.3774 0.4047 0.094 Uiso calc R 1 . . H
C23 0.4026(3) 0.3155(3) 0.4194(2) 0.0596(18) Uani d G 1 . . C
H23 0.4316 0.3450 0.4793 0.072 Uiso calc R 1 . . H
C24 0.2899(3) 0.2521(3) 0.3746(2) 0.0355(11) Uani d G 1 . . C
C25 0.0650(5) 0.3876(5) 0.4694(4) 0.0475(15) Uani d . 1 . . C
H25A 0.0722 0.3253 0.4578 0.057 Uiso calc R 1 . . H
H25B 0.0626 0.4005 0.5265 0.057 Uiso calc R 1 . . H
C26 0.1658(5) 0.4690(5) 0.4696(4) 0.0470(15) Uani d . 1 . . C
H26A 0.1573 0.5310 0.4781 0.056 Uiso calc R 1 . . H
H26B 0.2343 0.4759 0.5168 0.056 Uiso calc R 1 . . H
C27 0.2698(5) 0.5131(4) 0.3826(4) 0.0434(13) Uani d . 1 . . C
H27A 0.3372 0.5223 0.4323 0.052 Uiso calc R 1 . . H
H27B 0.2640 0.5761 0.3841 0.052 Uiso calc R 1 . . H
C28 0.2764(5) 0.4740(4) 0.2997(4) 0.0407(13) Uani d . 1 . . C
H28A 0.3412 0.5201 0.2951 0.049 Uiso calc R 1 . . H
H28B 0.2853 0.4123 0.2995 0.049 Uiso calc R 1 . . H
C29 0.1711(6) 0.4117(5) 0.1450(4) 0.0503(16) Uani d . 1 . . C
H29A 0.1650 0.3451 0.1440 0.060 Uiso calc R 1 . . H
H29B 0.2401 0.4470 0.1392 0.060 Uiso calc R 1 . . H
C30 0.0742(5) 0.4096(5) 0.0716(4) 0.0409(13) Uani d . 1 . . C
H30A 0.0779 0.4758 0.0741 0.049 Uiso calc R 1 . . H
H30B 0.0752 0.3824 0.0163 0.049 Uiso calc R 1 . . H
C31 -0.1273(6) 0.3452(5) 0.0085(3) 0.0448(14) Uani d . 1 . . C
H31A -0.1255 0.3258 -0.0481 0.054 Uiso calc R 1 . . H
H31B -0.1311 0.4092 0.0158 0.054 Uiso calc R 1 . . H
C32 -0.2258(5) 0.2733(5) 0.0128(4) 0.0473(15) Uani d . 1 . . C
H32A -0.2931 0.2637 -0.0370 0.057 Uiso calc R 1 . . H
H32B -0.2185 0.2107 0.0103 0.057 Uiso calc R 1 . . H
C33 -0.3306(5) 0.2357(4) 0.0983(4) 0.0474(14) Uani d . 1 . . C
H33A -0.3241 0.1727 0.0934 0.057 Uiso calc R 1 . . H
H33B -0.3994 0.2274 0.0506 0.057 Uiso calc R 1 . . H
C34 -0.3351(5) 0.2696(5) 0.1840(4) 0.0466(14) Uani d . 1 . . C
H34A -0.3472 0.3301 0.1873 0.056 Uiso calc R 1 . . H
H34B -0.3971 0.2204 0.1893 0.056 Uiso calc R 1 . . H
C35 -0.2347(5) 0.3011(5) 0.3367(4) 0.0460(14) Uani d . 1 . . C
H35A -0.2999 0.2496 0.3360 0.055 Uiso calc R 1 . . H
H35B -0.2394 0.3638 0.3532 0.055 Uiso calc R 1 . . H
C36 -0.1304(6) 0.3003(5) 0.4001(4) 0.0487(15) Uani d . 1 . . C
H36A -0.1327 0.3054 0.4574 0.058 Uiso calc R 1 . . H
H36B -0.1239 0.2390 0.3815 0.058 Uiso calc R 1 . . H
C37 -0.2601(2) 0.5343(3) 0.2081(2) 0.0407(13) Uani d G 1 . . C
C38 -0.2836(3) 0.5573(3) 0.2804(2) 0.0502(15) Uani d G 1 . . C
H38 -0.2255 0.5853 0.3361 0.060 Uiso calc R 1 . . H
C39 -0.3939(4) 0.5386(4) 0.2693(3) 0.066(2) Uani d G 1 . . C
H39 -0.4096 0.5540 0.3177 0.079 Uiso calc R 1 . . H
C40 -0.4807(3) 0.4968(4) 0.1860(3) 0.079(3) Uani d G 1 . . C
H40 -0.5545 0.4842 0.1786 0.095 Uiso calc R 1 . . H
C41 -0.4572(3) 0.4737(3) 0.1137(2) 0.0585(18) Uani d G 1 . . C
H41 -0.5153 0.4457 0.0579 0.070 Uiso calc R 1 . . H
C42 -0.3469(3) 0.4925(3) 0.1247(2) 0.0398(13) Uani d G 1 . . C
C43 0.2894(2) 0.7333(3) 0.3130(2) 0.0340(11) Uani d G 1 . . C
C44 0.3127(3) 0.7111(3) 0.24047(18) 0.0506(15) Uani d G 1 . . C
H44 0.2545 0.6836 0.1847 0.061 Uiso calc R 1 . . H
C45 0.4229(4) 0.7300(4) 0.2512(3) 0.076(2) Uani d G 1 . . C
H45 0.4385 0.7152 0.2027 0.091 Uiso calc R 1 . . H
C46 0.5099(3) 0.7712(4) 0.3345(3) 0.074(2) Uani d G 1 . . C
H46 0.5836 0.7838 0.3417 0.089 Uiso calc R 1 . . H
C47 0.4866(2) 0.7934(4) 0.4071(2) 0.0545(17) Uani d G 1 . . C
H47 0.5447 0.8209 0.4628 0.065 Uiso calc R 1 . . H
C48 0.3763(3) 0.7744(3) 0.39634(19) 0.0365(12) Uani d G 1 . . C
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
O8 Ba1 O11 91.40(13) ?
O8 Ba1 O7 135.99(12) ?
O11 Ba1 O7 132.56(12) ?
O8 Ba1 O4 76.35(12) ?
O11 Ba1 O4 122.88(12) ?
O7 Ba1 O4 76.73(12) ?
O8 Ba1 O3 75.05(12) ?
O11 Ba1 O3 166.02(12) ?
O7 Ba1 O3 61.19(12) ?
O4 Ba1 O3 57.86(11) ?
O8 Ba1 O12 71.77(13) ?
O11 Ba1 O12 56.46(12) ?
O7 Ba1 O12 126.08(13) ?
O4 Ba1 O12 66.81(11) ?
O3 Ba1 O12 120.28(11) ?
O8 Ba1 O1 127.92(11) ?
O11 Ba1 O1 83.78(11) ?
O7 Ba1 O1 69.41(12) ?
O4 Ba1 O1 146.04(11) ?
O3 Ba1 O1 101.72(10) ?
O12 Ba1 O1 137.79(11) ?
O8 Ba1 O2 80.30(12) ?
O11 Ba1 O2 118.68(11) ?
O7 Ba1 O2 79.57(11) ?
O4 Ba1 O2 113.79(11) ?
O3 Ba1 O2 56.45(10) ?
O12 Ba1 O2 151.16(12) ?
O1 Ba1 O2 58.12(10) ?
O8 Ba1 O9 55.42(11) ?
O11 Ba1 O9 66.41(11) ?
O7 Ba1 O9 135.96(12) ?
O4 Ba1 O9 131.66(11) ?
O3 Ba1 O9 102.22(11) ?
O12 Ba1 O9 97.82(12) ?
O1 Ba1 O9 75.69(11) ?
O2 Ba1 O9 59.16(11) ?
O8 Ba1 O6 165.08(12) ?
O11 Ba1 O6 74.46(12) ?
O7 Ba1 O6 58.14(11) ?
O4 Ba1 O6 107.10(11) ?
O3 Ba1 O6 119.33(11) ?
O12 Ba1 O6 95.93(12) ?
O1 Ba1 O6 56.40(10) ?
O2 Ba1 O6 110.42(10) ?
O9 Ba1 O6 120.31(10) ?
O8 Ba1 O5 121.75(11) ?
O11 Ba1 O5 86.61(11) ?
O7 Ba1 O5 68.04(11) ?
O4 Ba1 O5 57.42(11) ?
O3 Ba1 O5 103.29(10) ?
O12 Ba1 O5 59.17(11) ?
O1 Ba1 O5 109.72(10) ?
O2 Ba1 O5 147.53(10) ?
O9 Ba1 O5 152.08(10) ?
O6 Ba1 O5 53.96(10) ?
O20 Ba2 O18 84.63(12) ?
O20 Ba2 O16 80.60(12) ?
O18 Ba2 O16 118.35(10) ?
O20 Ba2 O14 75.42(12) ?
O18 Ba2 O14 116.35(11) ?
O16 Ba2 O14 116.83(11) ?
O20 Ba2 O17 74.96(12) ?
O18 Ba2 O17 59.39(11) ?
O16 Ba2 O17 58.96(11) ?
O14 Ba2 O17 150.35(11) ?
O20 Ba2 O19 73.06(13) ?
O18 Ba2 O19 57.77(11) ?
O16 Ba2 O19 153.57(11) ?
O14 Ba2 O19 58.64(11) ?
O17 Ba2 O19 110.64(11) ?
O20 Ba2 O25 140.80(12) ?
O18 Ba2 O25 129.64(11) ?
O16 Ba2 O25 94.82(11) ?
O14 Ba2 O25 72.16(11) ?
O17 Ba2 O25 135.16(11) ?
O19 Ba2 O25 106.84(11) ?
O20 Ba2 O15 71.43(12) ?
O18 Ba2 O15 156.06(11) ?
O16 Ba2 O15 58.14(10) ?
O14 Ba2 O15 58.93(11) ?
O17 Ba2 O15 111.72(10) ?
O19 Ba2 O15 113.44(11) ?
O25 Ba2 O15 73.22(10) ?
O20 Ba2 O24 139.13(12) ?
O18 Ba2 O24 87.15(11) ?
O16 Ba2 O24 68.49(10) ?
O14 Ba2 O24 142.31(11) ?
O17 Ba2 O24 66.49(10) ?
O19 Ba2 O24 132.84(11) ?
O25 Ba2 O24 70.19(10) ?
O15 Ba2 O24 110.40(11) ?
O20 Ba2 O21 155.03(14) ?
O18 Ba2 O21 75.54(12) ?
O16 Ba2 O21 122.14(13) ?
O14 Ba2 O21 99.77(12) ?
O17 Ba2 O21 106.55(12) ?
O19 Ba2 O21 83.47(13) ?
O25 Ba2 O21 54.37(11) ?
O15 Ba2 O21 127.58(11) ?
O24 Ba2 O21 55.81(12) ?
O10 N1 O9 121.1(5) ?
O10 N1 C24 118.9(5) ?
O9 N1 C24 120.0(4) ?
O12 N2 O13 121.8(6) ?
O12 N2 C18 120.9(5) ?
O13 N2 C18 117.3(6) ?
O22 N3 O23 120.7(7) ?
O22 N3 C42 120.5(5) ?
O23 N3 C42 118.8(6) ?
O27 N4 O28 120.4(5) ?
O27 N4 C48 121.0(5) ?
O28 N4 C48 118.6(5) ?
C12 O1 C1 109.0(4) ?
C12 O1 Ba1 120.4(3) ?
C1 O1 Ba1 118.9(3) ?
C3 O2 C2 113.0(4) ?
C3 O2 Ba1 114.9(3) ?
C2 O2 Ba1 113.1(3) ?
C5 O3 C4 113.9(4) ?
C5 O3 Ba1 115.8(3) ?
C4 O3 Ba1 119.9(3) ?
C6 O4 C7 114.8(4) ?
C6 O4 Ba1 116.1(3) ?
C7 O4 Ba1 116.1(3) ?
C8 O5 C9 111.7(4) ?
C8 O5 Ba1 114.4(3) ?
C9 O5 Ba1 121.0(3) ?
C11 O6 C10 113.2(4) ?
C11 O6 Ba1 109.1(3) ?
C10 O6 Ba1 116.6(3) ?
Ba1 O7 H1W1 120.3 ?
Ba1 O7 H2W1 119.7 ?
H1W1 O7 H2W1 120.0 ?
C19 O8 Ba1 130.5(3) ?
N1 O9 Ba1 132.7(3) ?
C13 O11 Ba1 132.3(3) ?
N2 O12 Ba1 131.9(4) ?
C25 O14 C36 110.7(4) ?
C25 O14 Ba2 118.5(3) ?
C36 O14 Ba2 116.4(3) ?
C26 O15 C27 112.4(4) ?
C26 O15 Ba2 111.6(3) ?
C27 O15 Ba2 111.8(3) ?
C29 O16 C28 112.2(4) ?
C29 O16 Ba2 117.6(3) ?
C28 O16 Ba2 120.5(3) ?
C31 O17 C30 112.7(4) ?
C31 O17 Ba2 109.0(3) ?
C30 O17 Ba2 112.5(3) ?
C32 O18 C33 111.1(4) ?
C32 O18 Ba2 117.1(3) ?
C33 O18 Ba2 120.6(3) ?
C34 O19 C35 113.6(4) ?
C34 O19 Ba2 115.6(3) ?
C35 O19 Ba2 115.2(3) ?
Ba2 O20 H1W2 120.0 ?
Ba2 O20 H2W2 120.0 ?
H1W2 O20 H2W2 120.0 ?
C37 O21 Ba2 131.7(4) ?
Ba2 O24 H1W3 120.0 ?
Ba2 O24 H2W3 120.0 ?
H1W3 O24 H2W3 120.0 ?
Ba2 O25 H1W4 120.0 ?
Ba2 O25 H2W4 120.0 ?
H1W4 O25 H2W4 120.0 ?
O1 C1 C2 108.2(5) yes
O1 C1 H1A 110.1 ?
C2 C1 H1A 110.1 ?
O1 C1 H1B 110.1 ?
C2 C1 H1B 110.1 ?
H1A C1 H1B 108.4 ?
O2 C2 C1 114.0(5) yes
O2 C2 H2A 108.8 ?
C1 C2 H2A 108.8 ?
O2 C2 H2B 108.8 ?
C1 C2 H2B 108.8 ?
H2A C2 H2B 107.7 ?
O2 C3 C4 108.8(4) ?
O2 C3 H3A 109.9 ?
C4 C3 H3A 109.9 ?
O2 C3 H3B 109.9 ?
C4 C3 H3B 109.9 ?
H3A C3 H3B 108.3 ?
O3 C4 C3 107.5(4) ?
O3 C4 H4A 110.2 ?
C3 C4 H4A 110.2 ?
O3 C4 H4B 110.2 ?
C3 C4 H4B 110.2 ?
H4A C4 H4B 108.5 ?
O3 C5 C6 110.7(5) ?
O3 C5 H5A 109.5 ?
C6 C5 H5A 109.5 ?
O3 C5 H5B 109.5 ?
C6 C5 H5B 109.5 ?
H5A C5 H5B 108.1 ?
C5 C6 O4 110.7(5) ?
C5 C6 H6A 109.5 ?
O4 C6 H6A 109.5 ?
C5 C6 H6B 109.5 ?
O4 C6 H6B 109.5 ?
H6A C6 H6B 108.1 ?
C8 C7 O4 110.8(5) ?
C8 C7 H7A 109.5 ?
O4 C7 H7A 109.5 ?
C8 C7 H7B 109.5 ?
O4 C7 H7B 109.5 ?
H7A C7 H7B 108.1 ?
O5 C8 C7 110.3(5) ?
O5 C8 H8A 109.6 ?
C7 C8 H8A 109.6 ?
O5 C8 H8B 109.6 ?
C7 C8 H8B 109.6 ?
H8A C8 H8B 108.1 ?
O5 C9 C10 110.3(4) ?
O5 C9 H9A 109.6 ?
C10 C9 H9A 109.6 ?
O5 C9 H9B 109.6 ?
C10 C9 H9B 109.6 ?
H9A C9 H9B 108.1 ?
O6 C10 C9 107.5(4) ?
O6 C10 H10A 110.2 ?
C9 C10 H10A 110.2 ?
O6 C10 H10B 110.2 ?
C9 C10 H10B 110.2 ?
H10A C10 H10B 108.5 ?
O6 C11 C12 108.1(4) ?
O6 C11 H11A 110.1 ?
C12 C11 H11A 110.1 ?
O6 C11 H11B 110.1 ?
C12 C11 H11B 110.1 ?
H11A C11 H11B 108.4 ?
O1 C12 C11 109.4(4) ?
O1 C12 H12A 109.8 ?
C11 C12 H12A 109.8 ?
O1 C12 H12B 109.8 ?
C11 C12 H12B 109.8 ?
H12A C12 H12B 108.2 ?
O11 C13 C14 116.1(3) ?
O11 C13 C18 123.8(3) ?
C14 C13 C18 120.0 ?
C13 C14 C15 120.0 ?
C13 C14 H14 120.0 ?
C15 C14 H14 120.0 ?
C16 C15 C14 120.0 ?
C16 C15 H15 120.0 ?
C14 C15 H15 120.0 ?
C15 C16 C17 120.0 ?
C15 C16 H16 120.0 ?
C17 C16 H16 120.0 ?
C18 C17 C16 120.0 ?
C18 C17 H17 120.0 ?
C16 C17 H17 120.0 ?
C17 C18 C13 120.0 ?
C17 C18 N2 116.8(3) ?
C13 C18 N2 122.8(3) ?
O8 C19 C20 116.0(3) ?
O8 C19 C24 124.0(3) ?
C20 C19 C24 120.0 ?
C19 C20 C21 120.0 ?
C19 C20 H20 120.0 ?
C21 C20 H20 120.0 ?
C20 C21 C22 120.0 ?
C20 C21 H21 120.0 ?
C22 C21 H21 120.0 ?
C23 C22 C21 120.0 ?
C23 C22 H22 120.0 ?
C21 C22 H22 120.0 ?
C24 C23 C22 120.0 ?
C24 C23 H23 120.0 ?
C22 C23 H23 120.0 ?
C23 C24 C19 120.0 ?
C23 C24 N1 116.1(3) ?
C19 C24 N1 123.9(3) ?
O14 C25 C26 110.1(5) ?
O14 C25 H25A 109.6 ?
C26 C25 H25A 109.6 ?
O14 C25 H25B 109.6 ?
C26 C25 H25B 109.6 ?
H25A C25 H25B 108.2 ?
O15 C26 C25 107.9(5) ?
O15 C26 H26A 110.1 ?
C25 C26 H26A 110.1 ?
O15 C26 H26B 110.1 ?
C25 C26 H26B 110.1 ?
H26A C26 H26B 108.4 ?
O15 C27 C28 108.5(4) ?
O15 C27 H27A 110.0 ?
C28 C27 H27A 110.0 ?
O15 C27 H27B 110.0 ?
C28 C27 H27B 110.0 ?
H27A C27 H27B 108.4 ?
O16 C28 C27 109.8(4) ?
O16 C28 H28A 109.7 ?
C27 C28 H28A 109.7 ?
O16 C28 H28B 109.7 ?
C27 C28 H28B 109.7 ?
H28A C28 H28B 108.2 ?
O16 C29 C30 109.9(4) ?
O16 C29 H29A 109.7 ?
C30 C29 H29A 109.7 ?
O16 C29 H29B 109.7 ?
C30 C29 H29B 109.7 ?
H29A C29 H29B 108.2 ?
O17 C30 C29 108.8(5) ?
O17 C30 H30A 109.9 ?
C29 C30 H30A 109.9 ?
O17 C30 H30B 109.9 ?
C29 C30 H30B 109.9 ?
H30A C30 H30B 108.3 ?
O17 C31 C32 108.6(5) ?
O17 C31 H31A 110.0 ?
C32 C31 H31A 110.0 ?
O17 C31 H31B 110.0 ?
C32 C31 H31B 110.0 ?
H31A C31 H31B 108.4 ?
O18 C32 C31 110.4(5) ?
O18 C32 H32A 109.6 ?
C31 C32 H32A 109.6 ?
O18 C32 H32B 109.6 ?
C31 C32 H32B 109.6 ?
H32A C32 H32B 108.1 ?
O18 C33 C34 109.9(5) ?
O18 C33 H33A 109.7 ?
C34 C33 H33A 109.7 ?
O18 C33 H33B 109.7 ?
C34 C33 H33B 109.7 ?
H33A C33 H33B 108.2 ?
O19 C34 C33 109.0(5) ?
O19 C34 H34A 109.9 ?
C33 C34 H34A 109.9 ?
O19 C34 H34B 109.9 ?
C33 C34 H34B 109.9 ?
H34A C34 H34B 108.3 ?
O19 C35 C36 108.1(5) ?
O19 C35 H35A 110.1 ?
C36 C35 H35A 110.1 ?
O19 C35 H35B 110.1 ?
C36 C35 H35B 110.1 ?
H35A C35 H35B 108.4 ?
O14 C36 C35 109.4(5) ?
O14 C36 H36A 109.8 ?
C35 C36 H36A 109.8 ?
O14 C36 H36B 109.8 ?
C35 C36 H36B 109.8 ?
H36A C36 H36B 108.2 ?
O21 C37 C38 118.3(3) ?
O21 C37 C42 121.6(3) ?
C38 C37 C42 120.0 ?
C37 C38 C39 120.0 ?
C37 C38 H38 120.0 ?
C39 C38 H38 120.0 ?
C40 C39 C38 120.0 ?
C40 C39 H39 120.0 ?
C38 C39 H39 120.0 ?
C41 C40 C39 120.0 ?
C41 C40 H40 120.0 ?
C39 C40 H40 120.0 ?
C42 C41 C40 120.0 ?
C42 C41 H41 120.0 ?
C40 C41 H41 120.0 ?
C41 C42 C37 120.0 ?
C41 C42 N3 116.6(3) ?
C37 C42 N3 123.4(3) ?
O26 C43 C44 118.1(3) ?
O26 C43 C48 121.9(3) ?
C44 C43 C48 120.0 ?
C45 C44 C43 120.0 ?
C45 C44 H44 120.0 ?
C43 C44 H44 120.0 ?
C44 C45 C46 120.0 ?
C44 C45 H45 120.0 ?
C46 C45 H45 120.0 ?
C47 C46 C45 120.0 ?
C47 C46 H46 120.0 ?
C45 C46 H46 120.0 ?
C48 C47 C46 120.0 ?
C48 C47 H47 120.0 ?
C46 C47 H47 120.0 ?
C47 C48 C43 120.0 ?
C47 C48 N4 116.2(3) ?
C43 C48 N4 123.8(3) ?
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
Ba1 O8 . 2.676(4) ?
Ba1 O11 . 2.725(4) ?
Ba1 O7 . 2.836(4) ?
Ba1 O4 . 2.886(4) ?
Ba1 O3 . 2.919(4) ?
Ba1 O12 . 2.930(5) ?
Ba1 O1 . 2.943(3) ?
Ba1 O2 . 2.969(4) ?
Ba1 O9 . 3.048(5) ?
Ba1 O6 . 3.048(4) ?
Ba1 O5 . 3.057(4) ?
Ba2 O20 . 2.710(4) ?
Ba2 O18 . 2.836(4) ?
Ba2 O16 . 2.841(4) ?
Ba2 O14 . 2.846(3) ?
Ba2 O17 . 2.868(3) ?
Ba2 O19 . 2.871(4) ?
Ba2 O25 . 2.876(4) ?
Ba2 O15 . 2.877(4) ?
Ba2 O24 . 2.890(4) ?
Ba2 O21 . 2.982(5) ?
N1 O10 . 1.230(6) ?
N1 O9 . 1.245(6) ?
N1 C24 . 1.431(5) ?
N2 O12 . 1.203(7) ?
N2 O13 . 1.211(7) ?
N2 C18 . 1.451(6) ?
N3 O22 . 1.209(8) ?
N3 O23 . 1.242(7) ?
N3 C42 . 1.427(6) ?
N4 O27 . 1.206(6) ?
N4 O28 . 1.244(7) ?
N4 C48 . 1.417(6) ?
O1 C12 . 1.416(6) ?
O1 C1 . 1.440(6) ?
O2 C3 . 1.433(6) ?
O2 C2 . 1.434(7) yes
O3 C5 . 1.428(7) ?
O3 C4 . 1.431(7) ?
O4 C6 . 1.435(7) ?
O4 C7 . 1.475(7) ?
O5 C8 . 1.425(7) ?
O5 C9 . 1.446(7) ?
O6 C11 . 1.423(6) ?
O6 C10 . 1.425(6) ?
O7 H1W1 . 0.9000 ?
O7 H2W1 . 0.9001 ?
O8 C19 . 1.358(5) ?
O11 C13 . 1.337(4) ?
O14 C25 . 1.392(7) ?
O14 C36 . 1.452(7) ?
O15 C26 . 1.426(6) ?
O15 C27 . 1.449(7) ?
O16 C29 . 1.420(7) ?
O16 C28 . 1.450(6) ?
O17 C31 . 1.437(7) ?
O17 C30 . 1.442(7) ?
O18 C32 . 1.427(7) ?
O18 C33 . 1.436(7) ?
O19 C34 . 1.413(7) ?
O19 C35 . 1.416(7) ?
O20 H1W2 . 0.9002 ?
O20 H2W2 . 0.9000 ?
O21 C37 . 1.338(5) ?
O24 H1W3 . 0.9001 ?
O24 H2W3 . 0.8999 ?
O25 H1W4 . 0.9000 ?
O25 H2W4 . 0.9001 ?
O26 C43 . 1.340(4) ?
C1 C2 . 1.495(8) yes
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.494(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.433(9) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.450(9) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.493(8) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.510(8) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.3900 ?
C13 C18 . 1.3900 ?
C14 C15 . 1.3900 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.3900 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.3900 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.3900 ?
C17 H17 . 0.9300 ?
C19 C20 . 1.3900 ?
C19 C24 . 1.3900 ?
C20 C21 . 1.3900 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.3900 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.3900 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.3900 ?
C23 H23 . 0.9300 ?
C25 C26 . 1.520(9) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.483(8) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.468(8) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.463(9) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.494(8) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C36 . 1.476(9) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C38 . 1.3900 ?
C37 C42 . 1.3900 ?
C38 C39 . 1.3900 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.3900 ?
C39 H39 . 0.9300 ?
C40 C41 . 1.3900 ?
C40 H40 . 0.9300 ?
C41 C42 . 1.3900 ?
C41 H41 . 0.9300 ?
C43 C44 . 1.3900 ?
C43 C48 . 1.3900 ?
C44 C45 . 1.3900 ?
C44 H44 . 0.9300 ?
C45 C46 . 1.3900 ?
C45 H45 . 0.9300 ?
C46 C47 . 1.3900 ?
C46 H46 . 0.9300 ?
C47 C48 . 1.3900 ?
C47 H47 . 0.9300 ?
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
_geom_torsion_publ_flag
O8 Ba1 O1 C12 165.6(4) ?
O11 Ba1 O1 C12 78.7(4) ?
O7 Ba1 O1 C12 -61.4(4) ?
O4 Ba1 O1 C12 -65.9(4) ?
O3 Ba1 O1 C12 -114.3(4) ?
O12 Ba1 O1 C12 60.1(4) ?
O2 Ba1 O1 C12 -151.8(4) ?
O9 Ba1 O1 C12 145.9(4) ?
O6 Ba1 O1 C12 3.3(4) ?
O5 Ba1 O1 C12 -5.4(4) ?
O8 Ba1 O1 C1 -55.3(4) ?
O11 Ba1 O1 C1 -142.2(4) ?
O7 Ba1 O1 C1 77.7(4) ?
O4 Ba1 O1 C1 73.1(4) ?
O3 Ba1 O1 C1 24.8(4) ?
O12 Ba1 O1 C1 -160.9(4) ?
O2 Ba1 O1 C1 -12.7(4) ?
O9 Ba1 O1 C1 -75.0(4) ?
O6 Ba1 O1 C1 142.4(4) ?
O5 Ba1 O1 C1 133.7(4) ?
O8 Ba1 O2 C3 -99.8(4) ?
O11 Ba1 O2 C3 173.9(3) ?
O7 Ba1 O2 C3 40.8(3) ?
O4 Ba1 O2 C3 -29.5(4) ?
O3 Ba1 O2 C3 -21.4(3) ?
O12 Ba1 O2 C3 -114.3(4) ?
O1 Ba1 O2 C3 113.0(4) ?
O9 Ba1 O2 C3 -155.2(4) ?
O6 Ba1 O2 C3 90.9(3) ?
O5 Ba1 O2 C3 36.7(4) ?
O8 Ba1 O2 C2 128.3(4) ?
O11 Ba1 O2 C2 42.1(4) ?
O7 Ba1 O2 C2 -91.0(4) ?
O4 Ba1 O2 C2 -161.4(3) ?
O3 Ba1 O2 C2 -153.2(4) ?
O12 Ba1 O2 C2 113.9(4) ?
O1 Ba1 O2 C2 -18.9(3) ?
O9 Ba1 O2 C2 73.0(4) ?
O6 Ba1 O2 C2 -40.9(4) ?
O5 Ba1 O2 C2 -95.1(4) ?
O8 Ba1 O3 C5 -68.6(4) ?
O11 Ba1 O3 C5 -83.0(6) ?
O7 Ba1 O3 C5 106.6(4) ?
O4 Ba1 O3 C5 14.5(4) ?
O12 Ba1 O3 C5 -10.7(4) ?
O1 Ba1 O3 C5 165.0(4) ?
O2 Ba1 O3 C5 -156.7(4) ?
O9 Ba1 O3 C5 -117.4(4) ?
O6 Ba1 O3 C5 107.1(4) ?
O5 Ba1 O3 C5 51.2(4) ?
O8 Ba1 O3 C4 74.5(4) ?
O11 Ba1 O3 C4 60.0(6) ?
O7 Ba1 O3 C4 -110.4(4) ?
O4 Ba1 O3 C4 157.5(4) ?
O12 Ba1 O3 C4 132.4(4) ?
O1 Ba1 O3 C4 -52.0(4) ?
O2 Ba1 O3 C4 -13.7(4) ?
O9 Ba1 O3 C4 25.7(4) ?
O6 Ba1 O3 C4 -109.9(4) ?
O5 Ba1 O3 C4 -165.8(4) ?
O8 Ba1 O4 C6 98.0(4) ?
O11 Ba1 O4 C6 -179.3(4) ?
O7 Ba1 O4 C6 -46.8(4) ?
O3 Ba1 O4 C6 17.3(4) ?
O12 Ba1 O4 C6 173.8(4) ?
O1 Ba1 O4 C6 -42.5(5) ?
O2 Ba1 O4 C6 25.3(4) ?
O9 Ba1 O4 C6 94.3(4) ?
O6 Ba1 O4 C6 -97.0(4) ?
O5 Ba1 O4 C6 -119.1(4) ?
O8 Ba1 O4 C7 -122.4(4) ?
O11 Ba1 O4 C7 -39.7(4) ?
O7 Ba1 O4 C7 92.7(4) ?
O3 Ba1 O4 C7 156.8(4) ?
O12 Ba1 O4 C7 -46.7(4) ?
O1 Ba1 O4 C7 97.1(4) ?
O2 Ba1 O4 C7 164.8(4) ?
O9 Ba1 O4 C7 -126.1(4) ?
O6 Ba1 O4 C7 42.5(4) ?
O5 Ba1 O4 C7 20.5(4) ?
O8 Ba1 O5 C8 55.4(4) ?
O11 Ba1 O5 C8 145.0(4) ?
O7 Ba1 O5 C8 -76.1(4) ?
O4 Ba1 O5 C8 11.9(4) ?
O3 Ba1 O5 C8 -25.1(4) ?
O12 Ba1 O5 C8 92.5(4) ?
O1 Ba1 O5 C8 -132.9(4) ?
O2 Ba1 O5 C8 -71.7(4) ?
O9 Ba1 O5 C8 130.5(4) ?
O6 Ba1 O5 C8 -141.8(4) ?
O8 Ba1 O5 C9 -166.3(4) ?
O11 Ba1 O5 C9 -76.7(4) ?
O7 Ba1 O5 C9 62.2(4) ?
O4 Ba1 O5 C9 150.2(4) ?
O3 Ba1 O5 C9 113.3(4) ?
O12 Ba1 O5 C9 -129.2(4) ?
O1 Ba1 O5 C9 5.4(4) ?
O2 Ba1 O5 C9 66.6(4) ?
O9 Ba1 O5 C9 -91.2(4) ?
O6 Ba1 O5 C9 -3.5(4) ?
O8 Ba1 O6 C11 -81.1(5) ?
O11 Ba1 O6 C11 -62.1(3) ?
O7 Ba1 O6 C11 115.9(4) ?
O4 Ba1 O6 C11 177.6(3) ?
O3 Ba1 O6 C11 115.4(3) ?
O12 Ba1 O6 C11 -114.9(3) ?
O1 Ba1 O6 C11 30.7(3) ?
O2 Ba1 O6 C11 53.2(3) ?
O9 Ba1 O6 C11 -12.2(4) ?
O5 Ba1 O6 C11 -159.4(4) ?
O8 Ba1 O6 C10 48.7(6) ?
O11 Ba1 O6 C10 67.7(3) ?
O7 Ba1 O6 C10 -114.3(4) ?
O4 Ba1 O6 C10 -52.6(3) ?
O3 Ba1 O6 C10 -114.8(3) ?
O12 Ba1 O6 C10 15.0(3) ?
O1 Ba1 O6 C10 160.6(4) ?
O2 Ba1 O6 C10 -177.0(3) ?
O9 Ba1 O6 C10 117.6(3) ?
O5 Ba1 O6 C10 -29.6(3) ?
O11 Ba1 O8 C19 118.6(4) ?
O7 Ba1 O8 C19 -64.1(4) ?
O4 Ba1 O8 C19 -117.9(4) ?
O3 Ba1 O8 C19 -58.0(4) ?
O12 Ba1 O8 C19 172.4(4) ?
O1 Ba1 O8 C19 35.4(4) ?
O2 Ba1 O8 C19 -0.3(4) ?
O9 Ba1 O8 C19 58.8(4) ?
O6 Ba1 O8 C19 136.8(4) ?
O5 Ba1 O8 C19 -154.6(3) ?
O10 N1 O9 Ba1 -148.7(4) ?
C24 N1 O9 Ba1 31.3(7) ?
O8 Ba1 O9 N1 -49.1(4) ?
O11 Ba1 O9 N1 -158.6(5) ?
O7 Ba1 O9 N1 73.8(5) ?
O4 Ba1 O9 N1 -44.7(5) ?
O3 Ba1 O9 N1 12.9(5) ?
O12 Ba1 O9 N1 -110.5(4) ?
O1 Ba1 O9 N1 112.1(5) ?
O2 Ba1 O9 N1 50.9(4) ?
O6 Ba1 O9 N1 147.9(4) ?
O5 Ba1 O9 N1 -142.7(4) ?
O8 Ba1 O11 C13 119.2(4) ?
O7 Ba1 O11 C13 -58.3(4) ?
O4 Ba1 O11 C13 44.6(4) ?
O3 Ba1 O11 C13 133.1(5) ?
O12 Ba1 O11 C13 52.2(4) ?
O1 Ba1 O11 C13 -112.8(4) ?
O2 Ba1 O11 C13 -161.1(4) ?
O9 Ba1 O11 C13 170.1(4) ?
O6 Ba1 O11 C13 -56.0(4) ?
O5 Ba1 O11 C13 -2.5(4) ?
O13 N2 O12 Ba1 -137.8(6) ?
C18 N2 O12 Ba1 40.4(8) ?
O8 Ba1 O12 N2 -159.3(5) ?
O11 Ba1 O12 N2 -54.9(5) ?
O7 Ba1 O12 N2 66.5(5) ?
O4 Ba1 O12 N2 118.1(5) ?
O3 Ba1 O12 N2 141.1(5) ?
O1 Ba1 O12 N2 -32.5(6) ?
O2 Ba1 O12 N2 -144.3(5) ?
O9 Ba1 O12 N2 -109.8(5) ?
O6 Ba1 O12 N2 12.0(5) ?
O5 Ba1 O12 N2 53.3(5) ?
O20 Ba2 O14 C25 70.4(4) ?
O18 Ba2 O14 C25 146.7(4) ?
O16 Ba2 O14 C25 -0.9(4) ?
O17 Ba2 O14 C25 72.8(5) ?
O19 Ba2 O14 C25 149.2(4) ?
O25 Ba2 O14 C25 -87.3(4) ?
O15 Ba2 O14 C25 -6.5(4) ?
O24 Ba2 O14 C25 -89.9(4) ?
O21 Ba2 O14 C25 -134.7(4) ?
O20 Ba2 O14 C36 -65.6(4) ?
O18 Ba2 O14 C36 10.7(4) ?
O16 Ba2 O14 C36 -136.9(4) ?
O17 Ba2 O14 C36 -63.1(4) ?
O19 Ba2 O14 C36 13.2(4) ?
O25 Ba2 O14 C36 136.8(4) ?
O15 Ba2 O14 C36 -142.4(4) ?
O24 Ba2 O14 C36 134.1(4) ?
O21 Ba2 O14 C36 89.3(4) ?
O20 Ba2 O15 C26 -111.4(4) ?
O18 Ba2 O15 C26 -112.9(4) ?
O16 Ba2 O15 C26 158.3(4) ?
O14 Ba2 O15 C26 -27.5(3) ?
O17 Ba2 O15 C26 -176.0(3) ?
O19 Ba2 O15 C26 -50.1(4) ?
O25 Ba2 O15 C26 51.4(4) ?
O24 Ba2 O15 C26 112.1(4) ?
O21 Ba2 O15 C26 50.1(4) ?
O20 Ba2 O15 C27 121.8(4) ?
O18 Ba2 O15 C27 120.2(4) ?
O16 Ba2 O15 C27 31.5(3) ?
O14 Ba2 O15 C27 -154.4(4) ?
O17 Ba2 O15 C27 57.2(4) ?
O19 Ba2 O15 C27 -176.9(3) ?
O25 Ba2 O15 C27 -75.4(3) ?
O24 Ba2 O15 C27 -14.7(4) ?
O21 Ba2 O15 C27 -76.7(4) ?
O20 Ba2 O16 C29 68.6(4) ?
O18 Ba2 O16 C29 -10.0(4) ?
O14 Ba2 O16 C29 136.9(4) ?
O17 Ba2 O16 C29 -9.4(4) ?
O19 Ba2 O16 C29 63.9(5) ?
O25 Ba2 O16 C29 -150.7(4) ?
O15 Ba2 O16 C29 142.5(4) ?
O24 Ba2 O16 C29 -84.2(4) ?
O21 Ba2 O16 C29 -100.3(4) ?
O20 Ba2 O16 C28 -74.7(4) ?
O18 Ba2 O16 C28 -153.4(3) ?
O14 Ba2 O16 C28 -6.4(4) ?
O17 Ba2 O16 C28 -152.7(4) ?
O19 Ba2 O16 C28 -79.4(4) ?
O25 Ba2 O16 C28 66.0(4) ?
O15 Ba2 O16 C28 -0.8(3) ?
O24 Ba2 O16 C28 132.5(4) ?
O21 Ba2 O16 C28 116.4(4) ?
O20 Ba2 O17 C31 122.5(4) ?
O18 Ba2 O17 C31 29.8(3) ?
O16 Ba2 O17 C31 -149.5(4) ?
O14 Ba2 O17 C31 120.0(4) ?
O19 Ba2 O17 C31 57.6(4) ?
O25 Ba2 O17 C31 -87.3(4) ?
O15 Ba2 O17 C31 -175.0(3) ?
O24 Ba2 O17 C31 -71.4(3) ?
O21 Ba2 O17 C31 -31.6(4) ?
O20 Ba2 O17 C30 -111.8(3) ?
O18 Ba2 O17 C30 155.6(4) ?
O16 Ba2 O17 C30 -23.8(3) ?
O14 Ba2 O17 C30 -114.2(4) ?
O19 Ba2 O17 C30 -176.7(3) ?
O25 Ba2 O17 C30 38.4(4) ?
O15 Ba2 O17 C30 -49.3(3) ?
O24 Ba2 O17 C30 54.4(3) ?
O21 Ba2 O17 C30 94.1(3) ?
O20 Ba2 O18 C32 -73.0(4) ?
O16 Ba2 O18 C32 3.3(4) ?
O14 Ba2 O18 C32 -143.8(4) ?
O17 Ba2 O18 C32 2.7(3) ?
O19 Ba2 O18 C32 -146.4(4) ?
O25 Ba2 O18 C32 128.1(4) ?
O15 Ba2 O18 C32 -71.5(5) ?
O24 Ba2 O18 C32 66.9(4) ?
O21 Ba2 O18 C32 122.3(4) ?
O20 Ba2 O18 C33 67.5(4) ?
O16 Ba2 O18 C33 143.8(4) ?
O14 Ba2 O18 C33 -3.3(4) ?
O17 Ba2 O18 C33 143.2(4) ?
O19 Ba2 O18 C33 -5.8(4) ?
O25 Ba2 O18 C33 -91.4(4) ?
O15 Ba2 O18 C33 69.0(5) ?
O24 Ba2 O18 C33 -152.6(4) ?
O21 Ba2 O18 C33 -97.2(4) ?
O20 Ba2 O19 C34 -120.2(4) ?
O18 Ba2 O19 C34 -25.8(3) ?
O16 Ba2 O19 C34 -115.4(4) ?
O14 Ba2 O19 C34 156.8(4) ?
O17 Ba2 O19 C34 -54.1(4) ?
O25 Ba2 O19 C34 100.8(4) ?
O15 Ba2 O19 C34 179.4(3) ?
O24 Ba2 O19 C34 22.5(4) ?
O21 Ba2 O19 C34 51.2(4) ?
O20 Ba2 O19 C35 104.1(4) ?
O18 Ba2 O19 C35 -161.6(4) ?
O16 Ba2 O19 C35 108.9(4) ?
O14 Ba2 O19 C35 21.1(3) ?
O17 Ba2 O19 C35 170.2(3) ?
O25 Ba2 O19 C35 -34.9(4) ?
O15 Ba2 O19 C35 43.7(4) ?
O24 Ba2 O19 C35 -113.2(4) ?
O21 Ba2 O19 C35 -84.6(4) ?
O20 Ba2 O21 C37 10.0(6) ?
O18 Ba2 O21 C37 48.5(4) ?
O16 Ba2 O21 C37 163.2(4) ?
O14 Ba2 O21 C37 -66.4(4) ?
O17 Ba2 O21 C37 99.8(4) ?
O19 Ba2 O21 C37 -9.8(4) ?
O25 Ba2 O21 C37 -126.0(5) ?
O15 Ba2 O21 C37 -124.5(4) ?
O24 Ba2 O21 C37 145.0(5) ?
C12 O1 C1 C2 -175.8(5) ?
Ba1 O1 C1 C2 40.9(6) ?
C3 O2 C2 C1 -82.5(6) ?
Ba1 O2 C2 C1 50.3(6) ?
O1 C1 C2 O2 -61.2(7) yes
C2 O2 C3 C4 -174.7(5) ?
Ba1 O2 C3 C4 53.4(5) ?
C5 O3 C4 C3 -171.3(5) ?
Ba1 O3 C4 C3 45.0(6) ?
O2 C3 C4 O3 -63.8(6) ?
C4 O3 C5 C6 169.5(5) ?
Ba1 O3 C5 C6 -45.3(6) ?
O3 C5 C6 O4 62.1(7) ?
C7 O4 C6 C5 171.6(5) ?
Ba1 O4 C6 C5 -48.3(6) ?
C6 O4 C7 C8 86.8(6) ?
Ba1 O4 C7 C8 -53.2(6) ?
C9 O5 C8 C7 174.8(5) ?
Ba1 O5 C8 C7 -43.0(6) ?
O4 C7 C8 O5 64.1(7) ?
C8 O5 C9 C10 172.7(5) ?
Ba1 O5 C9 C10 33.4(6) ?
C11 O6 C10 C9 -172.9(5) ?
Ba1 O6 C10 C9 59.3(5) ?
O5 C9 C10 O6 -59.2(6) ?
C10 O6 C11 C12 165.9(5) ?
Ba1 O6 C11 C12 -62.5(5) ?
C1 O1 C12 C11 -177.6(5) ?
Ba1 O1 C12 C11 -35.0(6) ?
O6 C11 C12 O1 66.2(6) ?
Ba1 O11 C13 C14 135.5(3) ?
Ba1 O11 C13 C18 -40.6(5) ?
O11 C13 C14 C15 -176.3(4) ?
C13 C14 C15 C16 0.0 ?
C14 C15 C16 C17 0.0 ?
C15 C16 C17 C18 0.0 ?
C16 C17 C18 C13 0.0 ?
C16 C17 C18 N2 -173.4(4) ?
O11 C13 C18 C17 176.0(4) ?
C14 C13 C18 C17 0.0 ?
O11 C13 C18 N2 -11.0(5) ?
C14 C13 C18 N2 173.0(4) ?
O12 N2 C18 C17 -177.7(4) ?
O13 N2 C18 C17 0.5(7) ?
O12 N2 C18 C13 9.0(7) ?
O13 N2 C18 C13 -172.7(6) ?
Ba1 O8 C19 C20 123.0(3) ?
Ba1 O8 C19 C24 -58.7(5) ?
O8 C19 C20 C21 178.4(4) ?
C24 C19 C20 C21 0.0 ?
C19 C20 C21 C22 0.0 ?
C20 C21 C22 C23 0.0 ?
C21 C22 C23 C24 0.0 ?
C22 C23 C24 C19 0.0 ?
C22 C23 C24 N1 179.4(4) ?
O8 C19 C24 C23 -178.2(4) ?
C20 C19 C24 C23 0.0 ?
O8 C19 C24 N1 2.5(5) ?
C20 C19 C24 N1 -179.3(4) ?
O10 N1 C24 C23 7.4(6) ?
O9 N1 C24 C23 -172.7(4) ?
O10 N1 C24 C19 -173.2(4) ?
O9 N1 C24 C19 6.7(6) ?
C36 O14 C25 C26 175.8(5) ?
Ba2 O14 C25 C26 37.5(6) ?
C27 O15 C26 C25 -175.9(5) ?
Ba2 O15 C26 C25 57.6(5) ?
O14 C25 C26 O15 -63.9(7) ?
C26 O15 C27 C28 172.9(5) ?
Ba2 O15 C27 C28 -60.7(5) ?
C29 O16 C28 C27 -173.8(5) ?
Ba2 O16 C28 C27 -28.7(6) ?
O15 C27 C28 O16 58.6(6) ?
C28 O16 C29 C30 -172.7(5) ?
Ba2 O16 C29 C30 41.1(6) ?
C31 O17 C30 C29 178.9(4) ?
Ba2 O17 C30 C29 55.2(5) ?
O16 C29 C30 O17 -64.2(6) ?
C30 O17 C31 C32 172.6(5) ?
Ba2 O17 C31 C32 -61.7(5) ?
C33 O18 C32 C31 -178.8(5) ?
Ba2 O18 C32 C31 -34.7(6) ?
O17 C31 C32 O18 65.7(6) ?
C32 O18 C33 C34 176.8(5) ?
Ba2 O18 C33 C34 34.2(6) ?
C35 O19 C34 C33 -169.6(5) ?
Ba2 O19 C34 C33 54.0(5) ?
O18 C33 C34 O19 -56.8(6) ?
C34 O19 C35 C36 170.9(5) ?
Ba2 O19 C35 C36 -52.5(6) ?
C25 O14 C36 C35 175.8(5) ?
Ba2 O14 C36 C35 -45.1(6) ?
O19 C35 C36 O14 64.2(6) ?
Ba2 O21 C37 C38 94.1(4) ?
Ba2 O21 C37 C42 -82.6(5) ?
O21 C37 C38 C39 -176.8(5) ?
C42 C37 C38 C39 0.0 ?
C37 C38 C39 C40 0.0 ?
C38 C39 C40 C41 0.0 ?
C39 C40 C41 C42 0.0 ?
C40 C41 C42 C37 0.0 ?
C40 C41 C42 N3 -179.6(4) ?
O21 C37 C42 C41 176.6(5) ?
C38 C37 C42 C41 0.0 ?
O21 C37 C42 N3 -3.8(6) ?
C38 C37 C42 N3 179.6(4) ?
O22 N3 C42 C41 147.1(5) ?
O23 N3 C42 C41 -31.0(6) ?
O22 N3 C42 C37 -32.5(7) ?
O23 N3 C42 C37 149.4(4) ?
O26 C43 C44 C45 178.4(4) ?
C48 C43 C44 C45 0.0 ?
C43 C44 C45 C46 0.0 ?
C44 C45 C46 C47 0.0 ?
C45 C46 C47 C48 0.0 ?
C46 C47 C48 C43 0.0 ?
C46 C47 C48 N4 178.8(4) ?
O26 C43 C48 C47 -178.4(4) ?
C44 C43 C48 C47 0.0 ?
O26 C43 C48 N4 2.9(5) ?
C44 C43 C48 N4 -178.7(4) ?
O27 N4 C48 C47 -155.0(5) ?
O28 N4 C48 C47 27.5(6) ?
O27 N4 C48 C43 23.8(7) ?
O28 N4 C48 C43 -153.7(5) ?
