#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513658.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_1513658
loop_
_publ_author_name
'Zhang, Zhenjie'
'Wojtas, Lukasz'
'Zaworotko, Michael J.'
_publ_section_title
;
 Organic--inorganic hybrid polyhedra that can serve as supermolecular
 building blocks
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              927
_journal_paper_doi               10.1039/c3sc53099j
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C83.5 H114.24 Ba2.5 Cl3 N12 O68.13 V12'
_chemical_formula_weight         3437.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.3416(11)
_cell_length_b                   21.5080(6)
_cell_length_c                   36.8796(10)
_cell_measurement_temperature    100(2)
_cell_volume                     27873.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            72773
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    13.162
_exptl_absorpt_correction_T_max  0.1783
_exptl_absorpt_correction_T_min  0.1783
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             13690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.409
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1923
_refine_ls_number_reflns         23832
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0949P)²+731.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                20380
_reflns_number_total             23832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc53099j.txt
_cod_data_source_block           Hyball-3-Ba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C83.50 H114.24 Ba2.50 Cl3 N12 O68.13 V12'
_cod_database_code               1513658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.5000 0.48629(5) 0.7500 0.0440(3) Uani 1 2 d S . .
Ba2 Ba 0.61663(2) 0.23655(3) 0.595916(17) 0.03682(17) Uani 1 1 d . . .
Ba3 Ba 0.37207(3) -0.12818(4) 0.74911(3) 0.0616(3) Uani 1 1 d DU . .
V5 V 0.30616(5) 0.51017(8) 0.66874(5) 0.0277(4) Uani 1 1 d . . .
V3 V 0.43388(5) 0.11056(9) 0.66926(5) 0.0291(4) Uani 1 1 d . . .
V2 V 0.37830(5) -0.05494(8) 0.59040(5) 0.0276(4) Uani 1 1 d . . .
V4 V 0.44390(5) 0.04744(8) 0.59238(5) 0.0285(4) Uani 1 1 d . . .
V1 V 0.36878(6) 0.00899(8) 0.66705(5) 0.0281(4) Uani 1 1 d . . .
V10 V 0.20232(6) -0.09502(8) 0.40720(5) 0.0280(4) Uani 1 1 d . . .
V7 V 0.42284(5) 0.24973(8) 0.41328(5) 0.0286(4) Uani 1 1 d . . .
V8 V 0.40471(5) 0.39819(8) 0.41359(5) 0.0284(4) Uani 1 1 d . . .
V11 V 0.16889(5) 0.11912(8) 0.66453(5) 0.0269(4) Uani 1 1 d . . .
V6 V 0.38964(5) 0.46374(8) 0.67120(5) 0.0284(4) Uani 1 1 d . . .
V12 V 0.34882(5) -0.23271(8) 0.83512(5) 0.0263(4) Uani 1 1 d . . .
V9 V 0.11833(6) -0.04836(8) 0.40516(5) 0.0300(4) Uani 1 1 d . . .
Cl16 Cl 0.34932(8) 0.30124(11) 0.40051(7) 0.0288(5) Uani 1 1 d . . .
Cl17 Cl 0.37254(7) 0.07456(11) 0.60272(7) 0.0277(5) Uani 1 1 d . . .
Cl18 Cl 0.17529(8) 0.03176(11) 0.39531(7) 0.0298(5) Uani 1 1 d . . .
O19 O 0.1526(2) -0.0348(3) 0.4609(2) 0.0288(16) Uani 1 1 d . . .
O29 O 0.3433(2) 0.1633(3) 0.37102(19) 0.0307(16) Uani 1 1 d . . .
O9 O 0.2080(2) 0.2633(3) 0.67211(19) 0.0263(15) Uani 1 1 d . . .
O25 O 0.2524(2) -0.0467(3) 0.42083(19) 0.0279(16) Uani 1 1 d . . .
O17 O 0.3148(2) -0.0003(3) 0.6300(2) 0.0296(17) Uani 1 1 d . C .
O31 O 0.3989(2) 0.2318(4) 0.36191(19) 0.0307(16) Uani 1 1 d . . .
O27 O 0.3622(2) -0.0214(3) 0.53594(19) 0.0287(16) Uani 1 1 d . . .
O33 O 0.4241(2) 0.2669(3) 0.4677(2) 0.0284(16) Uani 1 1 d . . .
O1 O 0.4382(2) 0.1403(3) 0.58082(19) 0.0292(16) Uani 1 1 d . . .
O10 O 0.4122(2) 0.3696(3) 0.4684(2) 0.0302(16) Uani 1 1 d . . .
O20 O 0.2105(2) -0.0660(3) 0.4615(2) 0.0302(16) Uani 1 1 d . . .
O28 O 0.4077(2) 0.0486(3) 0.53713(19) 0.0278(16) Uani 1 1 d . . .
C35 C 0.4190(3) 0.3163(5) 0.4838(3) 0.027(2) Uani 1 1 d . . .
O16 O 0.1388(2) 0.0575(3) 0.5750(2) 0.0284(16) Uani 1 1 d . . .
C8 C 0.2294(3) 0.2177(5) 0.6729(3) 0.025(2) Uani 1 1 d . . .
O14 O 0.1221(2) 0.0917(3) 0.63762(19) 0.0303(16) Uani 1 1 d . . .
O15 O 0.1894(2) 0.0676(3) 0.62947(19) 0.0275(16) Uani 1 1 d . . .
O2 O 0.3625(2) 0.3834(3) 0.67635(19) 0.0289(16) Uani 1 1 d . . .
O18 O 0.3209(2) -0.0455(3) 0.57748(19) 0.0280(16) Uani 1 1 d . C .
O3 O 0.4318(2) 0.1841(3) 0.6336(2) 0.0312(17) Uani 1 1 d . . .
O22 O 0.1522(2) -0.1053(3) 0.4014(2) 0.0348(18) Uani 1 1 d . . .
O26 O 0.2463(2) 0.0107(3) 0.36795(19) 0.0310(17) Uani 1 1 d . . .
O11 O 0.3450(2) 0.0920(3) 0.67359(19) 0.0269(15) Uani 1 1 d . C .
O7 O 0.4054(2) 0.4051(3) 0.63544(19) 0.0300(16) Uani 1 1 d . . .
O8 O 0.3997(2) 0.4639(3) 0.5832(2) 0.0304(16) Uani 1 1 d . . .
O43 O 0.3823(2) -0.0535(3) 0.6412(2) 0.0351(18) Uani 1 1 d . C .
O41 O 0.4152(2) 0.0444(4) 0.68795(19) 0.0321(17) Uani 1 1 d . C .
O4 O 0.3573(2) 0.5059(3) 0.6896(2) 0.0342(18) Uani 1 1 d . . .
C17 C 0.1880(3) -0.0435(5) 0.4766(3) 0.027(2) Uani 1 1 d . . .
O40 O 0.4267(2) -0.0307(4) 0.5964(2) 0.0347(17) Uani 1 1 d . . .
O6 O 0.4027(2) 0.5280(3) 0.6463(2) 0.0360(18) Uani 1 1 d . . .
O39 O 0.4595(2) 0.0675(4) 0.6437(2) 0.0367(18) Uani 1 1 d . . .
O56 O 0.3455(2) -0.1902(4) 0.7983(2) 0.0357(18) Uani 1 1 d . C .
C11 C 0.2595(3) -0.0152(5) 0.5758(3) 0.027(2) Uani 1 1 d . C .
O5 O 0.2205(2) 0.1606(3) 0.67221(19) 0.0261(15) Uani 1 1 d . . .
C27 C 0.3774(3) 0.0199(5) 0.5205(3) 0.027(2) Uani 1 1 d . . .
C9 C 0.3578(3) 0.1468(5) 0.6756(3) 0.028(2) Uani 1 1 d . . .
C21 C 0.3212(3) 0.0074(4) 0.4600(3) 0.025(2) Uani 1 1 d . . .
H21 H 0.3110 -0.0228 0.4726 0.030 Uiso 1 1 calc R . .
O12 O 0.3901(2) 0.1626(3) 0.67579(19) 0.0296(16) Uani 1 1 d . C .
O34 O 0.4346(2) 0.4538(3) 0.4239(2) 0.0349(18) Uani 1 1 d . . .
O13 O 0.3049(2) 0.4154(3) 0.67564(19) 0.0290(16) Uani 1 1 d . . .
O42 O 0.3787(2) -0.1273(3) 0.5809(2) 0.0345(18) Uani 1 1 d . . .
O1A O 0.1550(2) 0.1901(3) 0.6836(2) 0.0312(16) Uani 1 1 d . . .
O30 O 0.3947(2) 0.1739(3) 0.4244(2) 0.0304(16) Uani 1 1 d . . .
O35 O 0.4325(2) 0.3312(4) 0.4092(2) 0.0327(17) Uani 1 1 d . . .
O23 O 0.2193(2) -0.1635(3) 0.4165(2) 0.0349(18) Uani 1 1 d . . .
O24 O 0.1967(2) -0.0832(3) 0.3571(2) 0.0338(18) Uani 1 1 d . . .
O44 O 0.3635(2) -0.0270(3) 0.7029(2) 0.0361(18) Uani 1 1 d . C .
O80 O 0.4615(3) -0.0553(4) 0.6809(2) 0.042(2) Uani 1 1 d . . .
O37 O 0.4676(2) 0.1343(4) 0.7067(2) 0.0387(19) Uani 1 1 d . . .
O32 O 0.4637(2) 0.2173(4) 0.4234(2) 0.0364(18) Uani 1 1 d . . .
O1B O 0.2942(3) 0.5317(4) 0.7049(2) 0.040(2) Uani 1 1 d . . .
C29 C 0.4271(3) 0.2482(4) 0.5806(3) 0.026(2) Uani 1 1 d . . .
O54 O 0.1818(2) 0.0745(4) 0.7016(2) 0.0363(18) Uani 1 1 d . . .
C18 C 0.1739(3) 0.0510(5) 0.5949(3) 0.028(2) Uani 1 1 d . . .
C22 C 0.3561(3) 0.0355(5) 0.4795(3) 0.030(2) Uani 1 1 d . . .
C34 C 0.4267(3) 0.2535(5) 0.5431(3) 0.028(2) Uani 1 1 d . . .
H34 H 0.4309 0.2178 0.5299 0.033 Uiso 1 1 calc R . .
O21 O 0.0862(2) -0.0891(3) 0.4130(2) 0.0383(18) Uani 1 1 d . . .
C2 C 0.3176(3) 0.3080(4) 0.6771(3) 0.022(2) Uani 1 1 d . . .
C31 C 0.4144(3) 0.3579(5) 0.5816(3) 0.023(2) Uani 1 1 d . . .
C10 C 0.3017(3) -0.0208(4) 0.5961(3) 0.027(2) Uani 1 1 d . . .
C16 C 0.2441(3) -0.0329(5) 0.5378(3) 0.028(2) Uani 1 1 d . . .
H16 H 0.2599 -0.0504 0.5249 0.033 Uiso 1 1 calc R C .
C36 C 0.4061(3) 0.4129(5) 0.6018(3) 0.030(2) Uani 1 1 d . . .
C30 C 0.4200(3) 0.2998(5) 0.6000(3) 0.029(2) Uani 1 1 d . . .
H30 H 0.4189 0.2957 0.6253 0.035 Uiso 1 1 calc R . .
O38 O 0.4828(2) 0.0350(4) 0.5845(2) 0.0375(18) Uani 1 1 d . . .
O61 O 0.4270(2) 0.4564(4) 0.7089(2) 0.0344(18) Uani 1 1 d . . .
C15 C 0.2048(3) -0.0250(4) 0.5182(3) 0.028(2) Uani 1 1 d . C .
C1 C 0.3298(3) 0.3743(5) 0.6763(3) 0.027(2) Uani 1 1 d . . .
C24 C 0.3503(3) 0.0975(5) 0.4238(3) 0.025(2) Uani 1 1 d . . .
C3 C 0.3429(3) 0.2600(5) 0.6776(3) 0.028(2) Uani 1 1 d . . .
H3 H 0.3680 0.2693 0.6784 0.033 Uiso 1 1 calc R . .
C28 C 0.4330(3) 0.1855(5) 0.5999(3) 0.026(2) Uani 1 1 d . . .
C19 C 0.2638(3) -0.0064(4) 0.4019(3) 0.024(2) Uani 1 1 d . . .
C7 C 0.2808(3) 0.2937(5) 0.6754(3) 0.027(2) Uani 1 1 d . . .
H7 H 0.2634 0.3264 0.6744 0.033 Uiso 1 1 calc R . .
C33 C 0.4202(3) 0.3113(5) 0.5247(3) 0.027(2) Uani 1 1 d . . .
C23 C 0.3704(3) 0.0808(5) 0.4616(3) 0.025(2) Uani 1 1 d . . .
H23 H 0.3939 0.1005 0.4751 0.030 Uiso 1 1 calc R . .
C32 C 0.4144(3) 0.3634(5) 0.5438(3) 0.030(2) Uani 1 1 d . . .
H32 H 0.4105 0.4028 0.5314 0.036 Uiso 1 1 calc R . .
C12 C 0.2368(3) 0.0121(5) 0.5949(3) 0.028(2) Uani 1 1 d . . .
H12 H 0.2479 0.0249 0.6210 0.033 Uiso 1 1 calc R C .
C26 C 0.3636(3) 0.1488(5) 0.4045(3) 0.029(2) Uani 1 1 d . . .
C14 C 0.1822(3) 0.0036(4) 0.5368(3) 0.028(2) Uani 1 1 d . . .
H14 H 0.1561 0.0115 0.5229 0.034 Uiso 1 1 calc R C .
C6 C 0.2686(3) 0.2315(5) 0.6750(3) 0.024(2) Uani 1 1 d . . .
C20 C 0.3015(3) 0.0235(4) 0.4222(3) 0.026(2) Uani 1 1 d . . .
O66 O 0.6554(3) 0.2466(4) 0.5467(3) 0.053(2) Uani 1 1 d . A .
C25 C 0.3152(3) 0.0684(5) 0.4042(3) 0.030(2) Uani 1 1 d . . .
H25 H 0.3011 0.0801 0.3785 0.036 Uiso 1 1 calc R . .
C5 C 0.2945(3) 0.1839(5) 0.6756(3) 0.026(2) Uani 1 1 d . . .
H5 H 0.2868 0.1417 0.6751 0.032 Uiso 1 1 calc R . .
O68 O 0.6352(4) 0.1124(5) 0.6019(4) 0.085(4) Uani 1 1 d . A .
C13 C 0.1973(3) 0.0208(4) 0.5755(3) 0.023(2) Uani 1 1 d . C .
N10 N 0.7323(5) 0.2126(7) 0.7016(4) 0.092(6) Uani 1 1 d . A .
C38 C 0.2901(7) -0.0293(7) 0.7447(5) 0.072(5) Uani 1 1 d . . .
O53 O 0.3258(4) -0.0442(5) 0.7646(3) 0.069(3) Uani 1 1 d . C .
N4 N 0.6214(4) 0.3905(6) 0.6952(3) 0.063(3) Uani 1 1 d . A .
C4 C 0.3312(3) 0.1981(4) 0.6770(3) 0.023(2) Uani 1 1 d . . .
C90 C 0.7162(5) 0.2071(7) 0.6651(4) 0.059(4) Uani 1 1 d . . .
C67 C 0.6229(4) 0.3829(6) 0.6608(3) 0.049(3) Uani 1 1 d . . .
N11 N 0.6812(4) 0.2447(5) 0.5003(3) 0.060(3) Uani 1 1 d . A .
O59 O 0.5368(3) 0.5819(5) 0.7968(4) 0.086(4) Uani 1 1 d . . .
H59A H 0.5231 0.6217 0.7913 0.129 Uiso 1 1 d R . .
H59B H 0.5412 0.5741 0.8242 0.129 Uiso 1 1 d R . .
O65 O 0.6863(3) 0.2343(5) 0.6474(3) 0.064(3) Uani 1 1 d . A .
C42 C 0.2943(7) -0.1685(9) 0.6569(6) 0.083(6) Uani 1 1 d . . .
C39 C 0.2242(6) -0.0454(9) 0.7307(5) 0.085(6) Uani 1 1 d . . .
H39A H 0.2120 -0.0197 0.7451 0.127 Uiso 1 1 calc R C .
H39B H 0.2113 -0.0858 0.7250 0.127 Uiso 1 1 calc R . .
H39C H 0.2223 -0.0245 0.7065 0.127 Uiso 1 1 calc R . .
C86 C 0.6798(7) 0.3108(7) 0.4955(6) 0.100(8) Uani 1 1 d . . .
H86A H 0.7050 0.3284 0.5090 0.149 Uiso 1 1 calc R . .
H86B H 0.6613 0.3283 0.5063 0.149 Uiso 1 1 calc R . .
H86C H 0.6721 0.3209 0.4681 0.149 Uiso 1 1 calc R . .
N18 N 0.2592(7) -0.1635(7) 0.6357(5) 0.098(6) Uani 1 1 d . C .
N9 N 0.6101(7) 0.0272(7) 0.6183(7) 0.124(8) Uani 1 1 d U A .
C87 C 0.7017(6) 0.2106(9) 0.4780(5) 0.084(6) Uani 1 1 d . . .
H87A H 0.7034 0.2370 0.4570 0.127 Uiso 1 1 calc R . .
H87B H 0.6878 0.1725 0.4672 0.127 Uiso 1 1 calc R . .
H87C H 0.7273 0.1999 0.4951 0.127 Uiso 1 1 calc R . .
O60 O 0.4932(6) 0.3662(9) 0.7628(5) 0.057(5) Uani 0.50 1 d PU . 1
C88 C 0.6708(4) 0.2165(6) 0.5264(4) 0.044(3) Uani 1 1 d . . .
C103 C 0.5836(15) 0.136(3) 0.4953(14) 0.068(16) Uiso 0.31(3) 1 d PD A 2
H10A H 0.5946 0.1771 0.4935 0.102 Uiso 0.31(3) 1 calc PR A 2
H10B H 0.5739 0.1173 0.4696 0.102 Uiso 0.31(3) 1 calc PR A 2
H10C H 0.6032 0.1095 0.5125 0.102 Uiso 0.31(3) 1 calc PR A 2
O125 O 0.3087(4) -0.1551(6) 0.6913(3) 0.086(4) Uani 1 1 d . C .
N2 N 0.5137(12) 0.4268(14) 0.6313(8) 0.073(10) Uani 0.50 1 d PDU . 2
O67 O 0.7396(8) 0.1694(11) 0.6466(7) 0.208(12) Uani 1 1 d U A .
H67A H 0.7660 0.1842 0.6559 0.312 Uiso 1 1 calc R . .
H67B H 0.7291 0.1740 0.6185 0.312 Uiso 1 1 calc R . .
H67C H 0.7390 0.1254 0.6534 0.312 Uiso 1 1 calc R . .
C80 C 0.5747(4) 0.3740(7) 0.5297(4) 0.039(4) Uani 0.70(2) 1 d PDU A 2
C43 C 0.2419(7) -0.1811(10) 0.5956(5) 0.105(8) Uani 1 1 d . . .
H43A H 0.2483 -0.1502 0.5793 0.157 Uiso 1 1 calc R C .
H43B H 0.2142 -0.1831 0.5890 0.157 Uiso 1 1 calc R . .
H43C H 0.2515 -0.2219 0.5915 0.157 Uiso 1 1 calc R . .
O64 O 0.6213(4) 0.3288(5) 0.6468(3) 0.081(4) Uani 1 1 d . A .
N6 N 0.5412(4) 0.3892(9) 0.5039(5) 0.056(5) Uani 0.70(2) 1 d PDU A 2
C89 C 0.6754(5) 0.1485(6) 0.5304(4) 0.063(4) Uani 1 1 d . A .
H89A H 0.6679 0.1344 0.5521 0.095 Uiso 1 1 calc R . .
H89B H 0.7021 0.1375 0.5352 0.095 Uiso 1 1 calc R . .
H89C H 0.6593 0.1283 0.5067 0.095 Uiso 1 1 calc R . .
N13 N 0.5315(7) 0.1205(10) 0.4919(6) 0.089(8) Uani 0.69(3) 1 d PDU A 1
N17 N 0.2649(5) -0.0548(7) 0.7541(4) 0.083(5) Uani 1 1 d . C .
C62 C 0.5188(15) 0.3690(17) 0.6541(12) 0.116(18) Uani 0.50 1 d PDU . 2
H62A H 0.4972 0.3412 0.6422 0.174 Uiso 0.50 1 calc PR . 2
H62B H 0.5201 0.3790 0.6804 0.174 Uiso 0.50 1 calc PR . 2
C68 C 0.5424(15) 0.3485(17) 0.6547(12) 0.174 Uiso 0.50 1 calc PR . 2
C66 C 0.6261(6) 0.4364(8) 0.6373(5) 0.083(6) Uani 1 1 d . A .
H66A H 0.6053 0.4655 0.6350 0.125 Uiso 1 1 calc R . .
H66B H 0.6247 0.4220 0.6117 0.125 Uiso 1 1 calc R . .
H66C H 0.6505 0.4573 0.6497 0.125 Uiso 1 1 calc R . .
C44 C 0.2338(7) -0.1321(8) 0.6534(7) 0.094(7) Uani 1 1 d . . .
H44A H 0.2307 -0.0884 0.6455 0.141 Uiso 1 1 calc R C .
H44B H 0.2450 -0.1346 0.6816 0.141 Uiso 1 1 calc R . .
H44C H 0.2089 -0.1526 0.6449 0.141 Uiso 1 1 calc R . .
C37 C 0.2828(7) 0.0177(9) 0.7126(5) 0.090(6) Uani 1 1 d . C .
H37A H 0.2616 0.0447 0.7125 0.135 Uiso 1 1 calc R . .
H37B H 0.2764 -0.0040 0.6879 0.135 Uiso 1 1 calc R . .
H37C H 0.3057 0.0429 0.7167 0.135 Uiso 1 1 calc R . .
C40 C 0.2736(6) -0.0945(8) 0.7881(5) 0.074(5) Uani 1 1 d . . .
H40A H 0.2690 -0.1380 0.7800 0.111 Uiso 1 1 calc R C .
H40B H 0.2574 -0.0829 0.8030 0.111 Uiso 1 1 calc R . .
H40C H 0.3004 -0.0891 0.8040 0.111 Uiso 1 1 calc R . .
C65 C 0.5093(13) 0.428(2) 0.5904(9) 0.064(11) Uani 0.50 1 d PDU . 2
H65A H 0.5321 0.4111 0.5867 0.097 Uiso 0.50 1 calc PR . 2
H65B H 0.5057 0.4715 0.5812 0.097 Uiso 0.50 1 calc PR . 2
H65C H 0.4870 0.4037 0.5758 0.097 Uiso 0.50 1 calc PR . 2
C105 C 0.5319(5) 0.1563(8) 0.5202(5) 0.043(5) Uiso 0.69(3) 1 d PDU A 1
C78 C 0.6069(7) 0.4134(10) 0.5288(7) 0.056(6) Uani 0.70(2) 1 d PDU A 2
H78A H 0.6097 0.4103 0.5035 0.084 Uiso 0.70(2) 1 calc PR A 2
H78B H 0.6303 0.3993 0.5487 0.084 Uiso 0.70(2) 1 calc PR A 2
H78C H 0.6019 0.4567 0.5338 0.084 Uiso 0.70(2) 1 calc PR A 2
C41 C 0.3188(7) -0.1984(10) 0.6341(6) 0.098(7) Uani 1 1 d . C .
H41A H 0.3097 -0.2406 0.6261 0.148 Uiso 1 1 calc R . .
H41B H 0.3456 -0.2000 0.6508 0.148 Uiso 1 1 calc R . .
H41C H 0.3165 -0.1732 0.6113 0.148 Uiso 1 1 calc R . .
C93 C 0.7116(10) 0.2536(11) 0.7226(6) 0.138(12) Uani 1 1 d U . .
H93A H 0.6955 0.2839 0.7045 0.207 Uiso 1 1 calc R A .
H93B H 0.7304 0.2755 0.7439 0.207 Uiso 1 1 calc R . .
H93C H 0.6957 0.2273 0.7328 0.207 Uiso 1 1 calc R . .
C1A C 0.6172(8) 0.3359(12) 0.7190(5) 0.118(9) Uani 1 1 d . . .
H1AA H 0.6105 0.2988 0.7026 0.177 Uiso 1 1 calc R A .
H1AB H 0.5972 0.3445 0.7299 0.177 Uiso 1 1 calc R . .
H1AC H 0.6414 0.3288 0.7399 0.177 Uiso 1 1 calc R . .
C94 C 0.6107(7) -0.0253(8) 0.6439(6) 0.093(7) Uani 1 1 d . . .
H94A H 0.6036 -0.0109 0.6657 0.140 Uiso 1 1 calc R . .
H94B H 0.6364 -0.0432 0.6534 0.140 Uiso 1 1 calc R . .
H94C H 0.5926 -0.0571 0.6296 0.140 Uiso 1 1 calc R . .
C95 C 0.5759(6) 0.0346(10) 0.5803(8) 0.112(8) Uani 1 1 d . . .
H95A H 0.5737 -0.0028 0.5644 0.167 Uiso 1 1 calc R . .
H95B H 0.5801 0.0709 0.5661 0.167 Uiso 1 1 calc R . .
H95C H 0.5525 0.0403 0.5862 0.167 Uiso 1 1 calc R . .
C69 C 0.6217(6) 0.4516(10) 0.7135(6) 0.099(7) Uani 1 1 d . . .
H69A H 0.6277 0.4840 0.6978 0.149 Uiso 1 1 calc R A .
H69B H 0.6409 0.4516 0.7393 0.149 Uiso 1 1 calc R . .
H69C H 0.5966 0.4598 0.7154 0.149 Uiso 1 1 calc R . .
C96 C 0.6361(7) 0.0678(9) 0.6247(7) 0.095(7) Uani 1 1 d U . .
C57 C 0.5158(12) 0.4769(13) 0.6520(7) 0.062(6) Uani 0.50 1 d PDU . 2
C85 C 0.5340(8) 0.4463(10) 0.4796(7) 0.072(8) Uani 0.70(2) 1 d PDU A 2
H85A H 0.5417 0.4830 0.4962 0.108 Uiso 0.70(2) 1 calc PR A 2
H85B H 0.5068 0.4491 0.4645 0.108 Uiso 0.70(2) 1 calc PR A 2
H85C H 0.5488 0.4444 0.4622 0.108 Uiso 0.70(2) 1 calc PR A 2
C92 C 0.7674(9) 0.1854(14) 0.7253(7) 0.169(15) Uani 1 1 d U . .
H92A H 0.7628 0.1595 0.7451 0.253 Uiso 1 1 calc R A .
H92B H 0.7855 0.2184 0.7376 0.253 Uiso 1 1 calc R . .
H92C H 0.7778 0.1597 0.7093 0.253 Uiso 1 1 calc R . .
C97 C 0.6709(7) 0.0570(9) 0.6615(5) 0.097(7) Uani 1 1 d U A .
H97A H 0.6859 0.0221 0.6574 0.146 Uiso 1 1 calc R . .
H97B H 0.6622 0.0477 0.6832 0.146 Uiso 1 1 calc R . .
H97C H 0.6867 0.0946 0.6673 0.146 Uiso 1 1 calc R . .
C59 C 0.5074(14) 0.5168(15) 0.6371(13) 0.068(7) Uani 0.50 1 d PDU . 1
H59C H 0.4823 0.5312 0.6362 0.103 Uiso 0.50 1 calc PR . 1
H59D H 0.5080 0.5131 0.6108 0.103 Uiso 0.50 1 calc PR . 1
H59E H 0.5268 0.5466 0.6516 0.103 Uiso 0.50 1 calc PR . 1
O51 O 0.4286(6) -0.1418(10) 0.8265(5) 0.060(5) Uani 0.50 1 d P C .
O73 O 0.5000 -0.104(3) 0.7500 0.058(14) Uani 0.25 2 d SP . .
C75 C 0.5595(16) 0.0824(16) 0.7073(13) 0.125(19) Uani 0.56(3) 1 d PU A 1
H75A H 0.5744 0.0444 0.7160 0.188 Uiso 0.56(3) 1 calc PR A 1
H75B H 0.5370 0.0731 0.6848 0.188 Uiso 0.56(3) 1 calc PR A 1
H75C H 0.5514 0.0987 0.7281 0.188 Uiso 0.56(3) 1 calc PR A 1
O84 O 0.227(2) 0.290(3) 0.5791(18) 0.11(2) Uiso 0.25 1 d P . .
O82 O 0.2769(19) 0.152(3) 0.5777(17) 0.11(2) Uani 0.25 1 d P . .
O86 O 0.256(2) 0.337(3) 0.5796(19) 0.12(2) Uiso 0.25 1 d P . .
O83 O 0.284(2) 0.102(3) 0.517(2) 0.12(2) Uiso 0.25 1 d P . .
O90 O 0.179(3) 0.164(5) 0.516(3) 0.08(3) Uiso 0.13 1 d P . .
C74 C 0.5637(13) 0.154(2) 0.7268(10) 0.089(15) Uani 0.44(3) 1 d PU A 2
H74A H 0.5760 0.1203 0.7442 0.133 Uiso 0.44(3) 1 calc PR A 2
H74B H 0.5368 0.1445 0.7137 0.133 Uiso 0.44(3) 1 calc PR A 2
H74C H 0.5657 0.1928 0.7418 0.133 Uiso 0.44(3) 1 calc PR A 2
O47 O 0.4640(10) -0.2285(19) 0.7209(13) 0.065(11) Uani 0.25 1 d P . .
C54 C 0.5109(7) 0.3231(14) 0.7606(7) 0.054(7) Uani 0.50 1 d PDU . 1
N3 N 0.4786(8) 0.2890(12) 0.7500(7) 0.061(6) Uani 0.50 1 d PU . 1
C53 C 0.4714(9) 0.2357(13) 0.7741(9) 0.057(7) Uani 0.50 1 d P B 1
H53A H 0.4957 0.2218 0.7927 0.085 Uiso 0.50 1 calc PR B 1
H53B H 0.4594 0.2010 0.7571 0.085 Uiso 0.50 1 calc PR B 1
H53C H 0.4546 0.2500 0.7878 0.085 Uiso 0.50 1 calc PR B 1
O79 O 0.5000 0.021(5) 0.7500 0.13(3) Uiso 0.25 2 d SP . .
O1C O 0.239(2) 0.168(4) 0.578(2) 0.058(19) Uiso 0.13 1 d P . .
O88 O 0.329(2) 0.222(4) 0.480(2) 0.14(2) Uiso 0.25 1 d P . .
O89 O 0.322(2) 0.303(3) 0.579(2) 0.046(17) Uiso 0.13 1 d P . .
O87 O 0.334(2) 0.171(4) 0.520(2) 0.06(2) Uani 0.13 1 d PU . .
C73 C 0.5341(9) 0.147(2) 0.6382(10) 0.079(10) Uani 0.56(3) 1 d PU A 1
H73A H 0.5313 0.1649 0.6131 0.119 Uiso 0.56(3) 1 calc PR A 1
H73B H 0.5166 0.1673 0.6491 0.119 Uiso 0.56(3) 1 calc PR A 1
H73C H 0.5280 0.1022 0.6351 0.119 Uiso 0.56(3) 1 calc PR A 1
C72 C 0.5254(13) 0.188(2) 0.6487(14) 0.084(13) Uani 0.44(3) 1 d PU A 2
H72A H 0.5125 0.1491 0.6511 0.127 Uiso 0.44(3) 1 calc PR A 2
H72B H 0.5164 0.2013 0.6218 0.127 Uiso 0.44(3) 1 calc PR A 2
H72C H 0.5196 0.2201 0.6647 0.127 Uiso 0.44(3) 1 calc PR A 2
N8 N 0.5816(17) 0.163(3) 0.6994(15) 0.077(12) Uani 0.44(3) 1 d PU A 2
C76 C 0.6227(16) 0.160(3) 0.720(2) 0.081(16) Uani 0.44(3) 1 d PU A 2
H76A H 0.6282 0.1752 0.7463 0.121 Uiso 0.44(3) 1 calc PR A 2
H76B H 0.6357 0.1867 0.7066 0.121 Uiso 0.44(3) 1 calc PR A 2
H76C H 0.6316 0.1173 0.7204 0.121 Uiso 0.44(3) 1 calc PR A 2
C70 C 0.5666(10) 0.1773(17) 0.6616(10) 0.035(9) Uiso 0.44(3) 1 d P A 2
O62 O 0.5912(10) 0.1779(14) 0.6467(9) 0.074(10) Uiso 0.56(3) 1 d P A 1
N7 N 0.5841(13) 0.1314(15) 0.6962(10) 0.061(8) Uani 0.56(3) 1 d PU A 1
C77 C 0.6203(18) 0.127(2) 0.7198(15) 0.11(2) Uani 0.56(3) 1 d PU A 1
H77A H 0.6238 0.1534 0.7426 0.160 Uiso 0.56(3) 1 calc PR A 1
H77B H 0.6373 0.1416 0.7063 0.160 Uiso 0.56(3) 1 calc PR A 1
H77C H 0.6262 0.0841 0.7279 0.160 Uiso 0.56(3) 1 calc PR A 1
C71 C 0.5728(8) 0.1546(14) 0.6639(7) 0.036(6) Uani 0.56(3) 1 d PU A 1
O69 O 0.5624(8) 0.1818(19) 0.5407(11) 0.108(18) Uani 0.69(3) 1 d PD A 1
O70 O 0.5585(16) 0.183(3) 0.5373(18) 0.053(18) Uiso 0.31(3) 1 d PD A 2
C102 C 0.5662(8) 0.101(2) 0.4855(12) 0.144(17) Uiso 0.69(3) 1 d PD A 1
H10D H 0.5722 0.1300 0.4680 0.217 Uiso 0.69(3) 1 calc PR A 1
H10E H 0.5625 0.0591 0.4741 0.217 Uiso 0.69(3) 1 calc PR A 1
H10F H 0.5872 0.0999 0.5102 0.217 Uiso 0.69(3) 1 calc PR A 1
O85 O 0.251(3) 0.099(4) 0.479(2) 0.07(2) Uani 0.13 1 d PU . .
C104 C 0.5520(12) 0.144(2) 0.5106(16) 0.079(12) Uani 0.31(3) 1 d PDU A 2
C99 C 0.4897(14) 0.138(2) 0.5132(14) 0.054(14) Uiso 0.31(3) 1 d PD A 2
H99A H 0.4983 0.1535 0.5397 0.081 Uiso 0.31(3) 1 calc PR A 2
H99B H 0.4703 0.1056 0.5104 0.081 Uiso 0.31(3) 1 calc PR A 2
H99C H 0.4787 0.1720 0.4954 0.081 Uiso 0.31(3) 1 calc PR A 2
C98 C 0.4955(8) 0.1682(16) 0.5253(8) 0.077(8) Uani 0.69(3) 1 d PU A 1
H98A H 0.4776 0.1855 0.5014 0.116 Uiso 0.69(3) 1 calc PR A 1
H98B H 0.4991 0.1979 0.5464 0.116 Uiso 0.69(3) 1 calc PR A 1
H98C H 0.4853 0.1292 0.5315 0.116 Uiso 0.69(3) 1 calc PR A 1
C49 C 0.3797(16) -0.4035(19) 0.7586(11) 0.135(19) Uiso 0.53(3) 1 d PDU C 1
H49A H 0.3521 -0.4088 0.7500 0.202 Uiso 0.53(3) 1 calc PR C 1
H49B H 0.3903 -0.4075 0.7867 0.202 Uiso 0.53(3) 1 calc PR C 1
H49C H 0.3909 -0.4354 0.7467 0.202 Uiso 0.53(3) 1 calc PR C 1
N12 N 0.5226(12) 0.111(3) 0.5044(13) 0.090(13) Uiso 0.31(3) 1 d PDU A 2
C47 C 0.4350(18) -0.3141(17) 0.8070(13) 0.106(18) Uiso 0.47(3) 1 d PDU C 2
C51 C 0.3734(15) -0.3345(17) 0.7037(9) 0.119(16) Uiso 0.53(3) 1 d PDU C 1
H51A H 0.3846 -0.3669 0.6921 0.179 Uiso 0.53(3) 1 calc PR C 1
H51B H 0.3799 -0.2935 0.6961 0.179 Uiso 0.53(3) 1 calc PR C 1
H51C H 0.3457 -0.3394 0.6947 0.179 Uiso 0.53(3) 1 calc PR C 1
C48 C 0.4306(19) -0.322(2) 0.8139(12) 0.13(2) Uiso 0.53(3) 1 d PDU C 1
H48A H 0.4582 -0.3166 0.8212 0.202 Uiso 0.53(3) 1 calc PR C 1
H48B H 0.4250 -0.3667 0.8151 0.202 Uiso 0.53(3) 1 calc PR C 1
H48C H 0.4212 -0.2992 0.8317 0.202 Uiso 0.53(3) 1 calc PR C 1
C100 C 0.4964(8) 0.0811(15) 0.4716(10) 0.103(11) Uiso 0.69(3) 1 d PDU A 1
H10G H 0.4774 0.0871 0.4843 0.154 Uiso 0.69(3) 1 calc PR A 1
H10H H 0.5037 0.0371 0.4731 0.154 Uiso 0.69(3) 1 calc PR A 1
H10I H 0.4856 0.0936 0.4446 0.154 Uiso 0.69(3) 1 calc PR A 1
C46 C 0.4109(14) -0.2984(15) 0.7724(10) 0.120(14) Uiso 0.53(3) 1 d PDU C 1
N16 N 0.4080(11) -0.3434(14) 0.7717(10) 0.114(13) Uiso 0.47(3) 1 d PDU C 2
O50 O 0.3903(12) -0.2489(16) 0.7449(11) 0.109(12) Uiso 0.47(3) 1 d PDU C 2
C101 C 0.5128(16) 0.085(2) 0.4641(12) 0.063(14) Uiso 0.31(3) 1 d PDU A 2
H10J H 0.5287 0.1055 0.4512 0.095 Uiso 0.31(3) 1 calc PR A 2
H10K H 0.4860 0.0935 0.4497 0.095 Uiso 0.31(3) 1 calc PR A 2
H10L H 0.5174 0.0404 0.4654 0.095 Uiso 0.31(3) 1 calc PR A 2
C52 C 0.3543(12) -0.3354(18) 0.7132(10) 0.099(15) Uiso 0.47(3) 1 d PDU C 2
O49 O 0.4081(10) -0.2448(13) 0.7564(9) 0.098(9) Uiso 0.53(3) 1 d PDU C 1
C45 C 0.3833(13) -0.3053(17) 0.7470(12) 0.116(15) Uiso 0.47(3) 1 d PDU C 2
C50 C 0.4037(10) -0.4105(13) 0.7739(9) 0.065(10) Uiso 0.47(3) 1 d PDU C 2
N15 N 0.3890(13) -0.3404(17) 0.7470(9) 0.129(13) Uiso 0.53(3) 1 d PDU C 1
O78 O 0.516(3) -0.116(5) 0.645(3) 0.10(3) Uiso 0.13 1 d P . .
O75 O 0.480(3) -0.148(4) 0.628(3) 0.07(2) Uiso 0.13 1 d P . .
O91 O 0.187(2) 0.130(3) 0.480(2) 0.050(17) Uiso 0.13 1 d P . .
C82 C 0.5147(9) 0.318(2) 0.5081(15) 0.046(11) Uani 0.30(2) 1 d PDU A 1
H82A H 0.4953 0.3393 0.5161 0.069 Uiso 0.30(2) 1 calc PR A 1
H82B H 0.5177 0.2754 0.5176 0.069 Uiso 0.30(2) 1 calc PR A 1
H82C H 0.5068 0.3181 0.4799 0.069 Uiso 0.30(2) 1 calc PR A 1
C83 C 0.5071(5) 0.3532(13) 0.5006(8) 0.086(9) Uani 0.70(2) 1 d PDU A 2
H83A H 0.5145 0.3125 0.5127 0.130 Uiso 0.70(2) 1 calc PR A 2
H83B H 0.4920 0.3476 0.4733 0.130 Uiso 0.70(2) 1 calc PR A 2
H83C H 0.4919 0.3754 0.5135 0.130 Uiso 0.70(2) 1 calc PR A 2
C81 C 0.5916(12) 0.439(2) 0.5160(16) 0.069(17) Uani 0.30(2) 1 d PDU A 1
H81A H 0.6063 0.4320 0.4988 0.104 Uiso 0.30(2) 1 calc PR A 1
H81B H 0.6074 0.4288 0.5426 0.104 Uiso 0.30(2) 1 calc PR A 1
H81C H 0.5837 0.4825 0.5146 0.104 Uiso 0.30(2) 1 calc PR A 1
N5 N 0.5580(10) 0.3990(16) 0.5044(10) 0.044(9) Uani 0.30(2) 1 d PDU A 1
C84 C 0.5266(12) 0.419(3) 0.4698(13) 0.058(15) Uani 0.30(2) 1 d PDU A 1
H84A H 0.5067 0.4386 0.4776 0.087 Uiso 0.30(2) 1 calc PR A 1
H84B H 0.5161 0.3828 0.4536 0.087 Uiso 0.30(2) 1 calc PR A 1
H84C H 0.5362 0.4490 0.4553 0.087 Uiso 0.30(2) 1 calc PR A 1
C79 C 0.5515(9) 0.3517(15) 0.5243(11) 0.052(9) Uani 0.30(2) 1 d PDU A 1
O72 O 0.5809(8) 0.3252(15) 0.5441(10) 0.029(9) Uiso 0.30(2) 1 d PDU A 1
O71 O 0.5777(4) 0.3321(7) 0.5539(4) 0.044(4) Uani 0.70(2) 1 d PDU A 2
O81 O 0.362(2) -0.413(3) 0.6556(16) 0.045(16) Uiso 0.13 1 d PD . .
O48 O 0.4646(9) -0.3053(10) 0.6594(10) 0.111(10) Uani 0.50 1 d PDU . .
C1B C 0.3998(9) -0.2675(11) 0.6235(12) 0.076(11) Uani 0.50 1 d PDU . .
H1BA H 0.3934 -0.2777 0.6465 0.114 Uiso 0.50 1 calc PR . .
H1BB H 0.3843 -0.2929 0.6018 0.114 Uiso 0.50 1 calc PR . .
H1BC H 0.3946 -0.2234 0.6173 0.114 Uiso 0.50 1 calc PR . .
N14 N 0.4497(11) -0.2783(17) 0.5996(11) 0.137(16) Uani 0.50 1 d PDU . .
C1C C 0.4250(15) -0.2656(16) 0.5601(11) 0.105(16) Uani 0.50 1 d PDU . .
H1CA H 0.4386 -0.2747 0.5423 0.157 Uiso 0.50 1 calc PR . .
H1CB H 0.4175 -0.2217 0.5578 0.157 Uiso 0.50 1 calc PR . .
H1CC H 0.4022 -0.2918 0.5539 0.157 Uiso 0.50 1 calc PR . .
C1D C 0.4848(13) -0.314(2) 0.6025(15) 0.119(16) Uiso 0.50 1 d PD . .
H1DA H 0.4791 -0.3589 0.6010 0.179 Uiso 0.50 1 calc PR . .
H1DB H 0.5048 -0.3050 0.6271 0.179 Uiso 0.50 1 calc PR . .
H1DC H 0.4936 -0.3027 0.5812 0.179 Uiso 0.50 1 calc PR . .
C1E C 0.4403(10) -0.280(3) 0.6310(12) 0.14(2) Uiso 0.50 1 d PD . .
O74 O 0.480(4) -0.113(6) 0.652(3) 0.10(3) Uiso 0.13 1 d P . .
O52 O 0.4371(11) -0.082(3) 0.7991(15) 0.041(15) Uiso 0.13 1 d PD C .
O55 O 0.4433(15) -0.046(2) 0.7581(14) 0.075(13) Uiso 0.25 1 d P C .
O1D O 0.4280(18) -0.027(3) 0.7648(16) 0.092(16) Uiso 0.25 1 d P C .
C1H C 0.5434(11) 0.297(3) 0.7928(15) 0.075(13) Uani 0.50 1 d PDU . 1
C55 C 0.5518(9) 0.308(3) 0.7853(16) 0.077(14) Uani 0.50 1 d PDU D 2
O46 O 0.3973(7) -0.1545(11) 0.6890(7) 0.060(6) Uiso 0.50 1 d P C .
O45 O 0.4117(7) -0.1409(10) 0.6990(6) 0.056(6) Uiso 0.50 1 d P C .
O63 O 0.5885(10) 0.2010(17) 0.6502(10) 0.069(10) Uani 0.44(3) 1 d P A 2
O57 O 0.5160(8) 0.4420(13) 0.6901(6) 0.071(7) Uani 0.50 1 d PD . 1
O58 O 0.5199(8) 0.4729(12) 0.6875(7) 0.061(7) Uiso 0.50 1 d PD . 2
N1 N 0.5219(10) 0.4113(11) 0.6346(7) 0.051(7) Uani 0.50 1 d PDU . 1
C64 C 0.5198(12) 0.4131(19) 0.5943(8) 0.048(10) Uiso 0.50 1 d PDU . 1
H64A H 0.5434 0.3962 0.5921 0.072 Uiso 0.50 1 calc PR . 1
H64B H 0.5165 0.4562 0.5851 0.072 Uiso 0.50 1 calc PR . 1
H64C H 0.4982 0.3881 0.5786 0.072 Uiso 0.50 1 calc PR . 1
C61 C 0.5225(10) 0.3470(13) 0.6475(10) 0.055(8) Uiso 0.50 1 d PDU . 1
H61A H 0.4999 0.3252 0.6308 0.083 Uiso 0.50 1 calc PR . 1
H61B H 0.5224 0.3465 0.6741 0.083 Uiso 0.50 1 calc PR . 1
H61C H 0.5454 0.3263 0.6465 0.083 Uiso 0.50 1 calc PR . 1
C58 C 0.5155(11) 0.4545(12) 0.6566(7) 0.058(6) Uani 0.50 1 d PDU . 1
C60 C 0.5071(14) 0.5372(16) 0.6304(12) 0.067(7) Uani 0.50 1 d PDU . 2
H60A H 0.5249 0.5433 0.6163 0.100 Uiso 0.50 1 calc PR . 2
H60B H 0.5097 0.5714 0.6486 0.100 Uiso 0.50 1 calc PR . 2
H60C H 0.4810 0.5362 0.6121 0.100 Uiso 0.50 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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
O60 Ba1 O60 26.3(8) . 2_656
O60 Ba1 O57 56.0(7) . 2_656
O60 Ba1 O57 81.9(7) 2_656 2_656
O60 Ba1 O57 81.9(7) . .
O60 Ba1 O57 56.0(7) 2_656 .
O57 Ba1 O57 137.9(12) 2_656 .
O60 Ba1 O58 96.9(7) . .
O60 Ba1 O58 70.8(7) 2_656 .
O57 Ba1 O58 152.7(10) 2_656 .
O57 Ba1 O58 15.0(6) . .
O60 Ba1 O58 70.8(7) . 2_656
O60 Ba1 O58 96.9(7) 2_656 2_656
O57 Ba1 O58 15.0(6) 2_656 2_656
O57 Ba1 O58 152.7(10) . 2_656
O58 Ba1 O58 167.6(11) . 2_656
O60 Ba1 O61 74.4(5) . .
O60 Ba1 O61 78.9(5) 2_656 .
O57 Ba1 O61 85.0(6) 2_656 .
O57 Ba1 O61 85.2(6) . .
O58 Ba1 O61 90.8(6) . .
O58 Ba1 O61 86.3(6) 2_656 .
O60 Ba1 O61 78.9(5) . 2_656
O60 Ba1 O61 74.4(5) 2_656 2_656
O57 Ba1 O61 85.2(6) 2_656 2_656
O57 Ba1 O61 85.0(6) . 2_656
O58 Ba1 O61 86.3(6) . 2_656
O58 Ba1 O61 90.8(6) 2_656 2_656
O61 Ba1 O61 152.6(3) . 2_656
O60 Ba1 O59 132.6(5) . .
O60 Ba1 O59 141.8(5) 2_656 .
O57 Ba1 O59 87.2(6) 2_656 .
O57 Ba1 O59 126.1(7) . .
O58 Ba1 O59 113.5(6) . .
O58 Ba1 O59 76.3(6) 2_656 .
O61 Ba1 O59 136.6(3) . .
O61 Ba1 O59 68.3(3) 2_656 .
O60 Ba1 O59 141.8(5) . 2_656
O60 Ba1 O59 132.6(5) 2_656 2_656
O57 Ba1 O59 126.1(7) 2_656 2_656
O57 Ba1 O59 87.2(6) . 2_656
O58 Ba1 O59 76.3(6) . 2_656
O58 Ba1 O59 113.5(6) 2_656 2_656
O61 Ba1 O59 68.3(3) . 2_656
O61 Ba1 O59 136.6(3) 2_656 2_656
O59 Ba1 O59 82.7(5) . 2_656
O69 Ba2 O65 149.7(10) . .
O69 Ba2 O63 93.3(12) . .
O65 Ba2 O63 89.8(9) . .
O69 Ba2 O62 88.2(12) . .
O65 Ba2 O62 89.1(8) . .
O63 Ba2 O62 11.4(9) . .
O69 Ba2 O66 87.8(9) . .
O65 Ba2 O66 82.2(3) . .
O63 Ba2 O66 165.7(9) . .
O62 Ba2 O66 155.2(7) . .
O69 Ba2 O71 76.7(11) . .
O65 Ba2 O71 129.4(4) . .
O63 Ba2 O71 112.3(9) . .
O62 Ba2 O71 120.8(8) . .
O66 Ba2 O71 81.9(4) . .
O69 Ba2 O64 136.4(9) . .
O65 Ba2 O64 72.4(4) . .
O63 Ba2 O64 68.7(8) . .
O62 Ba2 O64 79.3(7) . .
O66 Ba2 O64 119.3(4) . .
O71 Ba2 O64 74.5(4) . .
O69 Ba2 O72 72.6(13) . .
O65 Ba2 O72 130.4(7) . .
O63 Ba2 O72 120.4(12) . .
O62 Ba2 O72 128.1(10) . .
O66 Ba2 O72 73.5(8) . .
O71 Ba2 O72 9.4(8) . .
O64 Ba2 O72 82.8(8) . .
O69 Ba2 O70 2(3) . .
O65 Ba2 O70 151.6(14) . .
O63 Ba2 O70 93.6(14) . .
O62 Ba2 O70 88.9(15) . .
O66 Ba2 O70 88.0(10) . .
O71 Ba2 O70 74.7(17) . .
O64 Ba2 O70 134.7(12) . .
O72 Ba2 O70 70.7(18) . .
O69 Ba2 O68 74.6(11) . .
O65 Ba2 O68 76.4(4) . .
O63 Ba2 O68 79.3(9) . .
O62 Ba2 O68 68.1(7) . .
O66 Ba2 O68 87.3(3) . .
O71 Ba2 O68 149.6(4) . .
O64 Ba2 O68 134.7(4) . .
O72 Ba2 O68 142.2(8) . .
O70 Ba2 O68 76.6(16) . .
O125 Ba3 O53 81.6(4) . .
O125 Ba3 O52 168.8(14) . .
O53 Ba3 O52 95.9(14) . .
O125 Ba3 O56 90.1(3) . .
O53 Ba3 O56 77.3(3) . .
O52 Ba3 O56 100.0(14) . .
O125 Ba3 O50 85.3(9) . .
O53 Ba3 O50 148.1(9) . .
O52 Ba3 O50 102.0(16) . .
O56 Ba3 O50 73.7(8) . .
O125 Ba3 O44 77.7(3) . .
O53 Ba3 O44 69.4(3) . .
O52 Ba3 O44 91.2(14) . .
O56 Ba3 O44 145.8(2) . .
O50 Ba3 O44 135.5(8) . .
O125 Ba3 O45 88.6(6) . .
O53 Ba3 O45 137.9(5) . .
O52 Ba3 O45 86.0(15) . .
O56 Ba3 O45 143.9(5) . .
O50 Ba3 O45 70.3(9) . .
O44 Ba3 O45 68.5(5) . .
O125 Ba3 O46 76.3(6) . .
O53 Ba3 O46 137.0(5) . .
O52 Ba3 O46 98.8(15) . .
O56 Ba3 O46 138.2(5) . .
O50 Ba3 O46 66.0(9) . .
O44 Ba3 O46 70.1(5) . .
O45 Ba3 O46 12.8(6) . .
O125 Ba3 O49 98.6(7) . .
O53 Ba3 O49 153.9(7) . .
O52 Ba3 O49 88.4(15) . .
O56 Ba3 O49 76.6(7) . .
O50 Ba3 O49 13.6(9) . .
O44 Ba3 O49 136.5(7) . .
O45 Ba3 O49 68.0(8) . .
O46 Ba3 O49 67.0(8) . .
O125 Ba3 O1D 134.5(11) . .
O53 Ba3 O1D 85.8(13) . .
O52 Ba3 O1D 34.4(17) . .
O56 Ba3 O1D 129.3(11) . .
O50 Ba3 O1D 123.2(15) . .
O44 Ba3 O1D 56.9(11) . .
O45 Ba3 O1D 72.4(13) . .
O46 Ba3 O1D 84.1(13) . .
O49 Ba3 O1D 110.9(14) . .
O125 Ba3 O51 155.6(5) . .
O53 Ba3 O51 99.4(5) . .
O52 Ba3 O51 35.6(14) . .
O56 Ba3 O51 66.6(4) . .
O50 Ba3 O51 81.2(9) . .
O44 Ba3 O51 125.7(4) . .
O45 Ba3 O51 105.7(6) . .
O46 Ba3 O51 115.7(7) . .
O49 Ba3 O51 69.8(7) . .
O1D Ba3 O51 69.7(12) . .
O125 Ba3 O55 134.9(9) . .
O53 Ba3 O55 100.6(11) . .
O52 Ba3 O55 34.7(16) . .
O56 Ba3 O55 134.7(9) . .
O50 Ba3 O55 109.1(14) . .
O44 Ba3 O55 61.9(9) . .
O45 Ba3 O55 59.5(11) . .
O46 Ba3 O55 71.9(11) . .
O49 Ba3 O55 97.5(12) . .
O1D Ba3 O55 15.0(12) . .
O51 Ba3 O55 69.2(10) . .
O1B V5 O4 102.2(4) . .
O1B V5 O24 101.7(4) . 7_556
O4 V5 O24 97.6(4) . 7_556
O1B V5 O26 98.1(4) . 7_556
O4 V5 O26 157.2(3) . 7_556
O24 V5 O26 88.2(3) 7_556 7_556
O1B V5 O13 99.1(4) . .
O4 V5 O13 87.8(3) . .
O24 V5 O13 156.9(3) 7_556 .
O26 V5 O13 78.7(3) 7_556 .
O37 V3 O39 102.2(4) . .
O37 V3 O41 102.3(4) . .
O39 V3 O41 97.8(4) . .
O37 V3 O3 98.9(4) . .
O39 V3 O3 88.4(3) . .
O41 V3 O3 156.0(3) . .
O37 V3 O12 98.6(4) . .
O39 V3 O12 156.8(3) . .
O41 V3 O12 87.7(3) . .
O3 V3 O12 78.2(3) . .
O42 V2 O40 102.9(4) . .
O42 V2 O43 103.8(4) . .
O40 V2 O43 97.8(4) . .
O42 V2 O27 98.7(3) . .
O40 V2 O27 88.2(3) . .
O43 V2 O27 154.7(3) . .
O42 V2 O18 97.6(4) . .
O40 V2 O18 156.9(3) . .
O43 V2 O18 87.3(3) . .
O27 V2 O18 78.3(3) . .
O38 V4 O40 103.2(4) . .
O38 V4 O39 103.7(4) . .
O40 V4 O39 97.5(4) . .
O38 V4 O28 99.0(4) . .
O40 V4 O28 87.7(3) . .
O39 V4 O28 154.8(3) . .
O38 V4 O1 99.4(4) . .
O40 V4 O1 154.9(3) . .
O39 V4 O1 87.7(3) . .
O28 V4 O1 77.9(3) . .
O44 V1 O41 102.6(4) . .
O44 V1 O43 102.1(4) . .
O41 V1 O43 98.0(4) . .
O44 V1 O17 97.9(4) . .
O41 V1 O17 156.9(3) . .
O43 V1 O17 87.9(3) . .
O44 V1 O11 98.3(3) . .
O41 V1 O11 88.5(3) . .
O43 V1 O11 156.6(3) . .
O17 V1 O11 78.0(3) . .
O23 V10 O24 104.6(4) . .
O23 V10 O22 103.3(4) . .
O24 V10 O22 97.8(4) . .
O23 V10 O20 98.9(3) . .
O24 V10 O20 153.8(3) . .
O22 V10 O20 87.6(3) . .
O23 V10 O25 98.8(4) . .
O24 V10 O25 87.7(3) . .
O22 V10 O25 155.0(3) . .
O20 V10 O25 77.4(3) . .
O32 V7 O35 103.9(4) . .
O32 V7 O31 104.0(4) . .
O35 V7 O31 99.1(3) . .
O32 V7 O33 98.4(4) . .
O35 V7 O33 88.2(3) . .
O31 V7 O33 153.9(3) . .
O32 V7 O30 96.8(4) . .
O35 V7 O30 156.5(3) . .
O31 V7 O30 86.4(3) . .
O33 V7 O30 77.8(3) . .
O34 V8 O35 103.9(4) . .
O34 V8 O14 104.6(4) . 7_556
O35 V8 O14 97.6(3) . 7_556
O34 V8 O10 98.1(4) . .
O35 V8 O10 87.6(3) . .
O14 V8 O10 154.7(3) 7_556 .
O34 V8 O16 98.2(4) . 7_556
O35 V8 O16 155.0(3) . 7_556
O14 V8 O16 87.8(3) 7_556 7_556
O10 V8 O16 77.8(3) . 7_556
O54 V11 O14 103.3(4) . .
O54 V11 O1A 102.4(4) . .
O14 V11 O1A 97.9(4) . .
O54 V11 O15 98.4(4) . .
O14 V11 O15 88.5(3) . .
O1A V11 O15 156.2(3) . .
O54 V11 O5 98.3(4) . .
O14 V11 O5 155.9(3) . .
O1A V11 O5 87.7(3) . .
O15 V11 O5 77.7(3) . .
O61 V6 O4 102.5(4) . .
O61 V6 O6 102.1(4) . .
O4 V6 O6 97.8(4) . .
O61 V6 O2 98.6(4) . .
O4 V6 O2 88.5(3) . .
O6 V6 O2 156.5(3) . .
O61 V6 O7 98.2(4) . .
O4 V6 O7 156.9(3) . .
O6 V6 O7 87.6(3) . .
O2 V6 O7 78.4(3) . .
O56 V12 O1A 103.2(4) . 4_546
O56 V12 O31 103.1(4) . 6_556
O1A V12 O31 98.9(4) 4_546 6_556
O56 V12 O9 97.7(4) . 4_546
O1A V12 O9 88.1(3) 4_546 4_546
O31 V12 O9 155.8(3) 6_556 4_546
O56 V12 O29 97.8(4) . 6_556
O1A V12 O29 156.1(3) 4_546 6_556
O31 V12 O29 87.2(3) 6_556 6_556
O9 V12 O29 77.8(3) 4_546 6_556
O21 V9 O22 103.5(4) . .
O21 V9 O6 103.5(4) . 7_556
O22 V9 O6 98.5(3) . 7_556
O21 V9 O8 97.4(4) . 7_556
O22 V9 O8 156.3(3) . 7_556
O6 V9 O8 87.0(3) 7_556 7_556
O21 V9 O19 98.6(4) . .
O22 V9 O19 87.7(3) . .
O6 V9 O19 154.9(3) 7_556 .
O8 V9 O19 78.4(3) 7_556 .
C17 O19 V9 129.8(7) . .
C26 O29 V12 131.3(7) . 6
C8 O9 V12 131.0(7) . 4_556
C19 O25 V10 131.2(7) . .
C10 O17 V1 131.9(7) . .
V12 O31 V7 128.1(4) 6 .
C27 O27 V2 131.2(7) . .
C35 O33 V7 131.5(7) . .
C28 O1 V4 131.9(6) . .
C35 O10 V8 131.2(7) . .
C17 O20 V10 131.4(7) . .
C27 O28 V4 132.1(7) . .
O33 C35 O10 126.0(9) . .
O33 C35 C33 117.1(9) . .
O10 C35 C33 116.9(9) . .
C18 O16 V8 131.6(7) . 7_556
O9 C8 O5 126.4(10) . .
O9 C8 C6 117.2(9) . .
O5 C8 C6 116.4(9) . .
V11 O14 V8 128.5(4) . 7_556
C18 O15 V11 130.8(7) . .
C1 O2 V6 130.8(7) . .
C10 O18 V2 131.2(7) . .
C28 O3 V3 130.3(7) . .
V9 O22 V10 129.0(4) . .
C19 O26 V5 131.6(7) . 7_556
C9 O11 V1 130.4(7) . .
C36 O7 V6 131.1(7) . .
C36 O8 V9 132.2(7) . 7_556
V1 O43 V2 127.6(4) . .
V1 O41 V3 127.1(4) . .
V5 O4 V6 127.5(4) . .
O20 C17 O19 127.6(10) . .
O20 C17 C15 116.3(9) . .
O19 C17 C15 116.1(9) . .
V2 O40 V4 128.1(4) . .
V6 O6 V9 127.4(4) . 7_556
V3 O39 V4 128.3(4) . .
V12 O56 Ba3 155.4(5) . .
C16 C11 C12 121.0(10) . .
C16 C11 C10 119.3(10) . .
C12 C11 C10 119.5(9) . .
C8 O5 V11 130.5(7) . .
O28 C27 O27 125.7(9) . .
O28 C27 C22 118.1(9) . .
O27 C27 C22 116.2(9) . .
O12 C9 O11 126.8(10) . .
O12 C9 C4 116.7(9) . .
O11 C9 C4 116.5(9) . .
C20 C21 C22 119.8(10) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C9 O12 V3 130.7(7) . .
C1 O13 V5 129.8(7) . .
V12 O1A V11 128.5(4) 4_556 .
C26 O30 V7 130.8(7) . .
V7 O35 V8 128.7(4) . .
V10 O24 V5 128.6(4) . 7_556
V1 O44 Ba3 152.2(4) . .
C34 C29 C30 120.6(9) . .
C34 C29 C28 119.8(9) . .
C30 C29 C28 119.5(9) . .
O15 C18 O16 125.8(10) . .
O15 C18 C13 118.3(10) . .
O16 C18 C13 115.9(9) . .
C23 C22 C21 120.2(10) . .
C23 C22 C27 119.0(10) . .
C21 C22 C27 120.8(9) . .
C29 C34 C33 120.0(9) . .
C29 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C7 C2 C3 119.5(9) . .
C7 C2 C1 120.8(9) . .
C3 C2 C1 119.7(9) . .
C32 C31 C30 120.5(10) . .
C32 C31 C36 120.2(9) . .
C30 C31 C36 119.2(9) . .
O17 C10 O18 125.8(10) . .
O17 C10 C11 117.2(9) . .
O18 C10 C11 117.0(9) . .
C11 C16 C15 119.4(10) . .
C11 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
O7 C36 O8 125.7(10) . .
O7 C36 C31 117.7(9) . .
O8 C36 C31 116.6(9) . .
C29 C30 C31 118.9(10) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
V6 O61 Ba1 150.8(4) . .
C14 C15 C16 119.9(9) . .
C14 C15 C17 120.3(9) . .
C16 C15 C17 119.7(10) . .
O2 C1 O13 127.1(10) . .
O2 C1 C2 117.1(9) . .
O13 C1 C2 115.7(9) . .
C23 C24 C25 119.6(9) . .
C23 C24 C26 121.2(10) . .
C25 C24 C26 119.0(9) . .
C2 C3 C4 119.8(10) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
O1 C28 O3 126.9(10) . .
O1 C28 C29 117.0(8) . .
O3 C28 C29 116.0(9) . .
O26 C19 O25 126.0(10) . .
O26 C19 C20 117.3(9) . .
O25 C19 C20 116.8(9) . .
C2 C7 C6 121.4(10) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C32 C33 C34 120.3(9) . .
C32 C33 C35 120.0(9) . .
C34 C33 C35 119.6(9) . .
C22 C23 C24 119.8(10) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C33 C32 C31 119.6(10) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C11 C12 C13 120.1(9) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
O29 C26 O30 126.6(10) . .
O29 C26 C24 118.1(10) . .
O30 C26 C24 115.3(9) . .
C13 C14 C15 121.0(10) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C5 C6 C7 118.3(10) . .
C5 C6 C8 121.5(9) . .
C7 C6 C8 120.2(9) . .
C25 C20 C21 120.6(10) . .
C25 C20 C19 120.2(9) . .
C21 C20 C19 119.1(9) . .
C88 O66 Ba2 144.7(8) . .
C20 C25 C24 119.9(10) . .
C20 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C4 C5 C6 120.4(10) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C96 O68 Ba2 137.5(13) . .
C14 C13 C12 118.4(10) . .
C14 C13 C18 121.0(9) . .
C12 C13 C18 120.4(9) . .
C90 N10 C92 127.7(19) . .
C90 N10 C93 116.4(17) . .
C92 N10 C93 115.9(18) . .
N17 C38 O53 117.1(16) . .
N17 C38 C37 124(2) . .
O53 C38 C37 118.6(17) . .
C38 O53 Ba3 129.9(10) . .
C67 N4 C69 124.2(15) . .
C67 N4 C1A 121.1(14) . .
C69 N4 C1A 114.7(15) . .
C5 C4 C3 120.6(9) . .
C5 C4 C9 119.7(9) . .
C3 C4 C9 119.6(10) . .
O65 C90 N10 122.0(15) . .
O65 C90 O67 125.1(16) . .
N10 C90 O67 112.7(18) . .
O64 C67 N4 120.2(13) . .
O64 C67 C66 118.8(13) . .
N4 C67 C66 121.0(14) . .
C88 N11 C86 123.0(14) . .
C88 N11 C87 121.0(13) . .
C86 N11 C87 115.2(14) . .
Ba1 O59 H59A 114.1 . .
Ba1 O59 H59B 113.3 . .
H59A O59 H59B 105.0 . .
C90 O65 Ba2 151.6(10) . .
O125 C42 N18 127(2) . .
O125 C42 C41 121(2) . .
N18 C42 C41 112(2) . .
N17 C39 H39A 109.5 . .
N17 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N17 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N11 C86 H86A 109.5 . .
N11 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N11 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C42 N18 C43 128(2) . .
C42 N18 C44 116.3(19) . .
C43 N18 C44 116(2) . .
C96 N9 C94 125(3) . .
C96 N9 C95 116(2) . .
C94 N9 C95 119(2) . .
N11 C87 H87A 109.5 . .
N11 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N11 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C54 O60 O60 63(2) . 2_656
C54 O60 C54 45(2) . 2_656
O60 O60 C54 56.3(16) 2_656 2_656
C54 O60 N3 50.1(18) . .
O60 O60 N3 88.0(12) 2_656 .
C54 O60 N3 32.3(15) 2_656 .
C54 O60 Ba1 133(2) . .
O60 O60 Ba1 76.8(4) 2_656 .
C54 O60 Ba1 127.0(17) 2_656 .
N3 O60 Ba1 155.5(13) . .
O66 C88 N11 120.6(12) . .
O66 C88 C89 120.4(13) . .
N11 C88 C89 118.9(13) . .
C104 C103 H10A 109.5 . .
C104 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C104 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
C42 O125 Ba3 146.7(15) . .
C57 N2 C65 123(3) . .
C57 N2 C62 113(3) . .
C65 N2 C62 124(3) . .
C90 O67 H67A 109.5 . .
C90 O67 H67B 109.5 . .
H67A O67 H67B 109.5 . .
C90 O67 H67C 109.5 . .
H67A O67 H67C 109.5 . .
H67B O67 H67C 109.5 . .
O71 C80 N6 121.7(16) . .
O71 C80 C78 123.6(15) . .
N6 C80 C78 114.6(17) . .
N18 C43 H43A 109.5 . .
N18 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N18 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C67 O64 Ba2 160.5(10) . .
C80 N6 C83 120.7(16) . .
C80 N6 C85 124.6(18) . .
C83 N6 C85 114.3(14) . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C105 N13 C102 122(3) . .
C105 N13 C100 120(3) . .
C102 N13 C100 115.0(17) . .
C38 N17 C40 121.9(18) . .
C38 N17 C39 120.3(17) . .
C40 N17 C39 117.8(16) . .
C68 C62 N2 109(3) . .
C68 C62 H62A 109.5 . .
N2 C62 H62A 109.5 . .
C68 C62 H62B 109.5 . .
N2 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C67 C66 H66A 109.5 . .
C67 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C67 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
N18 C44 H44A 109.5 . .
N18 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N18 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N17 C40 H40A 109.5 . .
N17 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N17 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C65 H65A 109.5 . .
N2 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N2 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O69 C105 N13 120(3) . .
O69 C105 C98 123(3) . .
N13 C105 C98 117(2) . .
C80 C78 H78A 109.5 . .
C80 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C80 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N10 C93 H93A 109.5 . .
N10 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
N10 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N4 C1A H1AA 109.5 . .
N4 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N4 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N9 C94 H94A 109.5 . .
N9 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
N9 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N9 C95 H95A 109.5 . .
N9 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N9 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N4 C69 H69A 109.5 . .
N4 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N4 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N9 C96 O68 124(3) . .
N9 C96 C97 115(2) . .
O68 C96 C97 121(2) . .
O58 C57 N2 121(3) . .
O58 C57 C60 122(3) . .
N2 C57 C60 116(3) . .
N6 C85 H85A 109.5 . .
N6 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
N6 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N10 C92 H92A 109.5 . .
N10 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
N10 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C58 C59 H59C 109.5 . .
C58 C59 H59D 109.5 . .
H59C C59 H59D 109.5 . .
C58 C59 H59E 109.5 . .
H59C C59 H59E 109.5 . .
H59D C59 H59E 109.5 . .
O52 O51 Ba3 64.6(9) . .
N8 C74 H74A 109.5 . .
N8 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N8 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C54 C54 N3 91(3) 2_656 2_656
C54 C54 O60 72(3) 2_656 .
N3 C54 O60 161(3) 2_656 .
C54 C54 O60 63(2) 2_656 2_656
N3 C54 O60 105(3) 2_656 2_656
O60 C54 O60 61(2) . 2_656
C54 C54 N3 46(2) 2_656 .
N3 C54 N3 85(3) 2_656 .
O60 C54 N3 89(2) . .
O60 C54 N3 108(2) 2_656 .
C54 C54 C1H 158(3) 2_656 .
N3 C54 C1H 73(4) 2_656 .
O60 C54 C1H 125(4) . .
O60 C54 C1H 135(4) 2_656 .
N3 C54 C1H 116(3) . .
C54 N3 C54 43(2) 2_656 .
C54 N3 C1H 69(3) 2_656 2_656
C54 N3 C1H 111(3) . 2_656
C54 N3 C53 167(4) 2_656 .
C54 N3 C53 124(3) . .
C1H N3 C53 123(3) 2_656 .
C54 N3 N3 58(3) 2_656 2_656
C54 N3 N3 37.4(16) . 2_656
C1H N3 N3 101(3) 2_656 2_656
C53 N3 N3 112(2) . 2_656
C54 N3 O60 43(2) 2_656 .
C54 N3 O60 41.0(14) . .
C1H N3 O60 100(3) 2_656 .
C53 N3 O60 131(2) . .
N3 N3 O60 77.3(13) 2_656 .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 N8 C74 130(5) . .
C70 N8 C76 123(5) . .
C74 N8 C76 107(5) . .
N8 C76 H76A 109.5 . .
N8 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N8 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O63 C70 N8 112(4) . .
O63 C70 C72 128(4) . .
N8 C70 C72 113(4) . .
C71 O62 Ba2 167(3) . .
C71 N7 C77 127(5) . .
C71 N7 C75 120(4) . .
C77 N7 C75 110(4) . .
O62 C71 N7 128(4) . .
O62 C71 C73 109(3) . .
N7 C71 C73 122(3) . .
C105 O69 Ba2 165(3) . .
C104 O70 Ba2 142(4) . .
N13 C102 H10D 109.5 . .
N13 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N13 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O70 C104 N12 116(5) . .
O70 C104 C103 114(2) . .
N12 C104 C103 129(5) . .
N12 C99 H99A 109.5 . .
N12 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N12 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
N15 C49 H49A 109.5 . .
N15 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
N15 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C104 N12 C99 118(5) . .
C104 N12 C101 107(5) . .
C99 N12 C101 114(2) . .
N15 C51 H51A 109.5 . .
N15 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N15 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N13 C100 H10G 109.5 . .
N13 C100 H10H 109.5 . .
H10G C100 H10H 109.5 . .
N13 C100 H10I 109.5 . .
H10G C100 H10I 109.5 . .
H10H C100 H10I 109.5 . .
O49 C46 N15 110(3) . .
O49 C46 C48 134(3) . .
N15 C46 C48 116(3) . .
C45 N16 C50 126(3) . .
C45 N16 C47 116(3) . .
C50 N16 C47 115.1(19) . .
C45 O50 Ba3 150(4) . .
N12 C101 H10J 109.5 . .
N12 C101 H10K 109.5 . .
H10J C101 H10K 109.5 . .
N12 C101 H10L 109.5 . .
H10J C101 H10L 109.5 . .
H10K C101 H10L 109.5 . .
C46 O49 Ba3 144(3) . .
O50 C45 N16 122(4) . .
O50 C45 C52 119(3) . .
N16 C45 C52 116(3) . .
C46 N15 C49 123(3) . .
C46 N15 C51 127(3) . .
C49 N15 C51 109.6(18) . .
O75 O78 O74 47(7) . .
O74 O75 O78 67(9) . .
C79 C82 H82A 109.5 . .
C79 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C79 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N6 C83 H83A 109.5 . .
N6 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N6 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N5 C81 H81A 109.5 . .
N5 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N5 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C79 N5 C81 126(3) . .
C79 N5 C84 117(3) . .
C81 N5 C84 116(2) . .
N5 C84 H84A 109.5 . .
N5 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
N5 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O72 C79 N5 113(3) . .
O72 C79 C82 122(2) . .
N5 C79 C82 118(3) . .
C79 O72 Ba2 150(2) . .
C80 O71 Ba2 150.0(13) . .
C1E C1B H1BA 109.5 . .
C1E C1B H1BB 109.5 . .
H1BA C1B H1BB 109.5 . .
C1E C1B H1BC 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C1E N14 C1C 128(4) . .
C1E N14 C1D 114(4) . .
C1C N14 C1D 114(4) . .
N14 C1C H1CA 109.5 . .
N14 C1C H1CB 109.5 . .
H1CA C1C H1CB 109.5 . .
N14 C1C H1CC 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
N14 C1D H1DA 109.5 . .
N14 C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
N14 C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
O48 C1E N14 115(4) . .
O48 C1E C1B 130(4) . .
N14 C1E C1B 113(3) . .
O75 O74 O78 66(9) . .
O1D O52 O51 159(3) . .
O1D O52 O55 27(2) . .
O51 O52 O55 157(4) . .
O1D O52 Ba3 81(2) . .
O51 O52 Ba3 79.8(13) . .
O55 O52 Ba3 86(2) . .
O1D O55 O52 70(6) . .
O1D O55 Ba3 70(6) . .
O52 O55 Ba3 59.7(16) . .
O55 O1D O52 83(7) . .
O55 O1D Ba3 95(7) . .
O52 O1D Ba3 65(2) . .
C54 C1H N3 37.6(16) . 2_656
O45 O46 Ba3 83(3) . .
O46 O45 Ba3 84(4) . .
C70 O63 Ba2 155(3) . .
C58 O57 Ba1 144(2) . .
C57 O58 Ba1 156(3) . .
C58 N1 C61 117(3) . .
C58 N1 C64 131(3) . .
C61 N1 C64 110(3) . .
N1 C64 H64A 109.5 . .
N1 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N1 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N1 C61 H61A 109.5 . .
N1 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N1 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O57 C58 N1 121(3) . .
O57 C58 C59 126(3) . .
N1 C58 C59 113(3) . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O60 2.653(19) .
Ba1 O60 2.653(19) 2_656
Ba1 O57 2.65(2) 2_656
Ba1 O57 2.65(2) .
Ba1 O58 2.67(2) .
Ba1 O58 2.67(2) 2_656
Ba1 O61 2.711(7) .
Ba1 O61 2.711(7) 2_656
Ba1 O59 2.737(10) .
Ba1 O59 2.737(10) 2_656
Ba2 O69 2.62(2) .
Ba2 O65 2.652(9) .
Ba2 O63 2.67(3) .
Ba2 O62 2.68(3) .
Ba2 O66 2.685(9) .
Ba2 O71 2.686(13) .
Ba2 O64 2.696(10) .
Ba2 O72 2.71(3) .
Ba2 O70 2.74(6) .
Ba2 O68 2.748(11) .
Ba3 O125 2.660(13) .
Ba3 O53 2.692(11) .
Ba3 O52 2.69(2) .
Ba3 O56 2.698(7) .
Ba3 O50 2.70(4) .
Ba3 O44 2.714(7) .
Ba3 O45 2.74(2) .
Ba3 O46 2.74(2) .
Ba3 O49 2.82(3) .
Ba3 O1D 2.94(6) .
Ba3 O51 2.935(18) .
Ba3 O55 3.11(5) .
V5 O1B 1.612(8) .
V5 O4 1.804(8) .
V5 O24 1.821(8) 7_556
V5 O26 2.020(8) 7_556
V5 O13 2.056(7) .
V3 O37 1.605(7) .
V3 O39 1.809(8) .
V3 O41 1.821(8) .
V3 O3 2.041(8) .
V3 O12 2.060(8) .
V2 O42 1.597(7) .
V2 O40 1.820(8) .
V2 O43 1.827(7) .
V2 O27 2.025(7) .
V2 O18 2.043(8) .
V4 O38 1.596(8) .
V4 O40 1.824(8) .
V4 O39 1.833(8) .
V4 O28 2.028(7) .
V4 O1 2.038(8) .
V1 O44 1.602(7) .
V1 O41 1.808(8) .
V1 O43 1.817(8) .
V1 O17 2.028(8) .
V1 O11 2.045(7) .
V10 O23 1.593(7) .
V10 O24 1.806(7) .
V10 O22 1.824(8) .
V10 O20 2.022(7) .
V10 O25 2.049(8) .
V7 O32 1.602(8) .
V7 O35 1.807(8) .
V7 O31 1.841(7) .
V7 O33 2.026(7) .
V7 O30 2.054(8) .
V8 O34 1.592(7) .
V8 O35 1.815(8) .
V8 O14 1.827(7) 7_556
V8 O10 2.040(7) .
V8 O16 2.048(7) 7_556
V11 O54 1.605(7) .
V11 O14 1.793(8) .
V11 O1A 1.828(8) .
V11 O15 2.038(7) .
V11 O5 2.054(7) .
V6 O61 1.610(7) .
V6 O4 1.815(8) .
V6 O6 1.816(8) .
V6 O2 2.045(7) .
V6 O7 2.050(7) .
V12 O56 1.605(7) .
V12 O1A 1.786(7) 4_546
V12 O31 1.796(8) 6_556
V12 O9 2.050(7) 4_546
V12 O29 2.052(7) 6_556
V9 O21 1.590(8) .
V9 O22 1.799(8) .
V9 O6 1.844(8) 7_556
V9 O8 2.032(8) 7_556
V9 O19 2.042(7) .
O19 C17 1.265(13) .
O29 C26 1.249(13) .
O29 V12 2.052(7) 6
O9 C8 1.258(12) .
O9 V12 2.050(7) 4_556
O25 C19 1.273(12) .
O17 C10 1.259(13) .
O31 V12 1.796(8) 6
O27 C27 1.286(13) .
O33 C35 1.264(12) .
O1 C28 1.253(13) .
O10 C35 1.266(12) .
O20 C17 1.252(13) .
O28 C27 1.253(13) .
C35 C33 1.495(14) .
O16 C18 1.273(13) .
O16 V8 2.048(7) 7_556
C8 O5 1.271(12) .
C8 C6 1.471(15) .
O14 V8 1.827(7) 7_556
O15 C18 1.260(12) .
O2 C1 1.236(13) .
O18 C10 1.265(13) .
O3 C28 1.259(12) .
O26 C19 1.256(12) .
O26 V5 2.020(8) 7_556
O11 C9 1.266(13) .
O7 C36 1.259(13) .
O8 C36 1.274(13) .
O8 V9 2.032(8) 7_556
C17 C15 1.501(14) .
O6 V9 1.844(8) 7_556
C11 C16 1.374(14) .
C11 C12 1.403(15) .
C11 C10 1.504(15) .
C27 C22 1.488(15) .
C9 O12 1.252(13) .
C9 C4 1.497(14) .
C21 C20 1.380(14) .
C21 C22 1.396(15) .
C21 H21 0.9500 .
O13 C1 1.278(13) .
O1A V12 1.786(7) 4_556
O30 C26 1.268(13) .
O24 V5 1.821(7) 7_556
C29 C34 1.384(15) .
C29 C30 1.394(15) .
C29 C28 1.507(14) .
C18 C13 1.458(15) .
C22 C23 1.382(15) .
C34 C33 1.398(14) .
C34 H34 0.9500 .
C2 C7 1.388(15) .
C2 C3 1.395(14) .
C2 C1 1.501(14) .
C31 C32 1.398(14) .
C31 C30 1.404(14) .
C31 C36 1.487(14) .
C16 C15 1.412(15) .
C16 H16 0.9500 .
C30 H30 0.9500 .
C15 C14 1.399(16) .
C24 C23 1.388(14) .
C24 C25 1.411(16) .
C24 C26 1.487(14) .
C3 C4 1.398(14) .
C3 H3 0.9500 .
C19 C20 1.496(15) .
C7 C6 1.411(14) .
C7 H7 0.9500 .
C33 C32 1.380(15) .
C23 H23 0.9500 .
C32 H32 0.9500 .
C12 C13 1.416(15) .
C12 H12 0.9500 .
C14 C13 1.396(14) .
C14 H14 0.9500 .
C6 C5 1.401(15) .
C20 C25 1.366(15) .
O66 C88 1.268(16) .
C25 H25 0.9500 .
C5 C4 1.389(15) .
C5 H5 0.9500 .
O68 C96 1.27(2) .
N10 C90 1.280(19) .
N10 C92 1.43(3) .
N10 C93 1.54(3) .
C38 N17 1.24(2) .
C38 O53 1.32(2) .
C38 C37 1.51(2) .
N4 C67 1.301(17) .
N4 C69 1.47(2) .
N4 C1A 1.50(2) .
C90 O65 1.233(19) .
C90 O67 1.51(2) .
C67 O64 1.266(16) .
C67 C66 1.47(2) .
N11 C88 1.301(17) .
N11 C86 1.431(17) .
N11 C87 1.49(2) .
O59 H59A 0.9832 .
O59 H59B 0.9784 .
C42 O125 1.23(2) .
C42 N18 1.28(3) .
C42 C41 1.57(3) .
C39 N17 1.49(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
N18 C43 1.45(2) .
N18 C44 1.48(3) .
N9 C96 1.27(3) .
N9 C94 1.47(2) .
N9 C95 1.55(3) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
O60 C54 1.15(3) .
O60 O60 1.21(4) 2_656
O60 C54 1.24(3) 2_656
O60 N3 1.76(3) .
C88 C89 1.475(18) .
C103 C104 1.48(2) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
N2 C57 1.306(19) .
N2 C65 1.463(18) .
N2 C62 1.476(19) .
O67 H67A 0.9800 .
O67 H67B 0.9800 .
O67 H67C 0.9800 .
C80 O71 1.246(14) .
C80 N6 1.332(15) .
C80 C78 1.478(15) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N6 C83 1.461(16) .
N6 C85 1.489(16) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
N13 C105 1.294(17) .
N13 C102 1.456(18) .
N13 C100 1.526(18) .
N17 C40 1.459(19) .
C62 C68 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C105 O69 1.261(19) .
C105 C98 1.45(3) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C96 C97 1.55(3) .
C57 O58 1.268(18) .
C57 C60 1.498(19) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C59 C58 1.501(19) .
C59 H59C 0.9800 .
C59 H59D 0.9800 .
C59 H59E 0.9800 .
O51 O52 1.73(7) .
C75 N7 1.54(6) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
O84 O86 1.47(9) .
O82 O1C 1.47(10) .
O83 O85 1.54(11) .
O90 O91 1.63(12) .
C74 N8 1.40(7) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C54 C54 0.92(4) 2_656
C54 N3 0.97(3) 2_656
C54 O60 1.24(3) 2_656
C54 N3 1.35(4) .
C54 C1H 1.49(2) .
N3 C54 0.97(3) 2_656
N3 C1H 1.52(6) 2_656
N3 C53 1.53(4) .
N3 N3 1.59(6) 2_656
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O88 O87 1.80(11) .
C73 C71 1.45(4) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C72 C70 1.47(6) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N8 C70 1.35(6) .
N8 C76 1.46(8) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C70 O63 1.16(4) .
O62 C71 1.19(4) .
N7 C71 1.23(4) .
N7 C77 1.34(7) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
O70 C104 1.26(2) .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C104 N12 1.26(7) .
C99 N12 1.49(2) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C49 N15 1.498(19) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
N12 C101 1.51(2) .
C47 N16 1.490(19) .
C51 N15 1.509(19) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C48 C46 1.55(2) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C100 H10G 0.9800 .
C100 H10H 0.9800 .
C100 H10I 0.9800 .
C46 O49 1.284(19) .
C46 N15 1.358(19) .
N16 C45 1.335(19) .
N16 C50 1.459(19) .
O50 C45 1.248(19) .
C101 H10J 0.9800 .
C101 H10K 0.9800 .
C101 H10L 0.9800 .
C52 C45 1.50(2) .
O78 O75 1.44(14) .
O78 O74 1.45(16) .
O75 O74 1.14(13) .
C82 C79 1.485(19) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C81 N5 1.459(19) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
N5 C79 1.327(19) .
N5 C84 1.474(19) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C79 O72 1.233(19) .
O48 C1E 1.252(19) .
C1B C1E 1.472(19) .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
N14 C1E 1.319(19) .
N14 C1C 1.462(19) .
N14 C1D 1.49(2) .
C1C H1CA 0.9800 .
C1C H1CB 0.9800 .
C1C H1CC 0.9800 .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
O52 O1D 1.68(8) .
O52 O55 1.78(8) .
O55 O1D 0.81(6) .
C1H N3 1.52(6) 2_656
O46 O45 0.61(3) .
O57 C58 1.258(18) .
N1 C58 1.308(18) .
N1 C61 1.460(19) .
N1 C64 1.464(18) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
O21 V9 O19 C17 128.9(9) . .
O22 V9 O19 C17 25.6(9) . .
O6 V9 O19 C17 -79.6(12) 7_556 .
O8 V9 O19 C17 -135.2(9) 7_556 .
O23 V10 O25 C19 128.8(9) . .
O24 V10 O25 C19 24.3(8) . .
O22 V10 O25 C19 -79.4(11) . .
O20 V10 O25 C19 -134.0(9) . .
O44 V1 O17 C10 -127.2(9) . .
O41 V1 O17 C10 80.3(12) . .
O43 V1 O17 C10 -25.3(8) . .
O11 V1 O17 C10 135.9(9) . .
O32 V7 O31 V12 159.7(5) . 6
O35 V7 O31 V12 -93.5(6) . 6
O33 V7 O31 V12 11.2(11) . 6
O30 V7 O31 V12 63.5(5) . 6
O42 V2 O27 C27 -126.0(9) . .
O40 V2 O27 C27 -23.3(9) . .
O43 V2 O27 C27 81.4(12) . .
O18 V2 O27 C27 137.9(9) . .
O32 V7 O33 C35 126.7(9) . .
O35 V7 O33 C35 23.0(9) . .
O31 V7 O33 C35 -84.1(12) . .
O30 V7 O33 C35 -138.0(9) . .
O38 V4 O1 C28 -127.3(9) . .
O40 V4 O1 C28 78.9(12) . .
O39 V4 O1 C28 -23.8(9) . .
O28 V4 O1 C28 135.4(10) . .
O34 V8 O10 C35 -128.4(10) . .
O35 V8 O10 C35 -24.6(10) . .
O14 V8 O10 C35 78.1(12) 7_556 .
O16 V8 O10 C35 134.9(10) 7_556 .
O23 V10 O20 C17 -126.0(9) . .
O24 V10 O20 C17 80.1(12) . .
O22 V10 O20 C17 -22.9(9) . .
O25 V10 O20 C17 136.9(9) . .
O38 V4 O28 C27 127.9(9) . .
O40 V4 O28 C27 25.0(9) . .
O39 V4 O28 C27 -77.7(12) . .
O1 V4 O28 C27 -134.3(9) . .
V7 O33 C35 O10 -1.6(16) . .
V7 O33 C35 C33 176.9(7) . .
V8 O10 C35 O33 2.7(17) . .
V8 O10 C35 C33 -175.8(7) . .
V12 O9 C8 O5 -6.0(14) 4_556 .
V12 O9 C8 C6 174.3(6) 4_556 .
O54 V11 O14 V8 -158.9(5) . 7_556
O1A V11 O14 V8 96.4(5) . 7_556
O15 V11 O14 V8 -60.6(5) . 7_556
O5 V11 O14 V8 -5.8(12) . 7_556
O54 V11 O15 C18 131.9(9) . .
O14 V11 O15 C18 28.6(9) . .
O1A V11 O15 C18 -77.8(12) . .
O5 V11 O15 C18 -131.4(9) . .
O61 V6 O2 C1 127.6(9) . .
O4 V6 O2 C1 25.1(9) . .
O6 V6 O2 C1 -81.2(12) . .
O7 V6 O2 C1 -135.8(9) . .
O42 V2 O18 C10 131.1(8) . .
O40 V2 O18 C10 -76.3(12) . .
O43 V2 O18 C10 27.5(8) . .
O27 V2 O18 C10 -131.6(9) . .
O37 V3 O3 C28 127.8(9) . .
O39 V3 O3 C28 25.7(9) . .
O41 V3 O3 C28 -80.0(12) . .
O12 V3 O3 C28 -135.1(9) . .
O21 V9 O22 V10 -159.1(5) . .
O6 V9 O22 V10 94.7(6) 7_556 .
O8 V9 O22 V10 -7.5(12) 7_556 .
O19 V9 O22 V10 -60.9(5) . .
O23 V10 O22 V9 158.7(5) . .
O24 V10 O22 V9 -94.2(5) . .
O20 V10 O22 V9 60.1(5) . .
O25 V10 O22 V9 7.4(11) . .
O44 V1 O11 C9 127.6(8) . .
O41 V1 O11 C9 25.0(8) . .
O43 V1 O11 C9 -81.9(12) . .
O17 V1 O11 C9 -136.1(8) . .
O61 V6 O7 C36 -129.1(9) . .
O4 V6 O7 C36 77.1(13) . .
O6 V6 O7 C36 -27.2(9) . .
O2 V6 O7 C36 133.8(9) . .
O44 V1 O43 V2 158.3(6) . .
O41 V1 O43 V2 -96.9(6) . .
O17 V1 O43 V2 60.7(6) . .
O11 V1 O43 V2 8.2(13) . .
O42 V2 O43 V1 -158.6(6) . .
O40 V2 O43 V1 96.0(6) . .
O27 V2 O43 V1 -6.5(12) . .
O18 V2 O43 V1 -61.4(6) . .
O44 V1 O41 V3 -159.4(5) . .
O43 V1 O41 V3 96.2(5) . .
O17 V1 O41 V3 -7.3(12) . .
O11 V1 O41 V3 -61.2(5) . .
O37 V3 O41 V1 159.8(5) . .
O39 V3 O41 V1 -95.8(5) . .
O3 V3 O41 V1 8.0(11) . .
O12 V3 O41 V1 61.5(5) . .
O1B V5 O4 V6 160.2(5) . .
O24 V5 O4 V6 -96.0(5) 7_556 .
O26 V5 O4 V6 7.8(12) 7_556 .
O13 V5 O4 V6 61.4(5) . .
O61 V6 O4 V5 -159.1(5) . .
O6 V6 O4 V5 96.6(6) . .
O2 V6 O4 V5 -60.7(5) . .
O7 V6 O4 V5 -5.7(12) . .
V10 O20 C17 O19 2.5(16) . .
V10 O20 C17 C15 -178.0(6) . .
V9 O19 C17 O20 -4.0(16) . .
V9 O19 C17 C15 176.5(6) . .
O42 V2 O40 V4 158.3(5) . .
O43 V2 O40 V4 -95.6(5) . .
O27 V2 O40 V4 59.8(5) . .
O18 V2 O40 V4 6.1(12) . .
O38 V4 O40 V2 -159.0(5) . .
O39 V4 O40 V2 95.0(6) . .
O28 V4 O40 V2 -60.2(5) . .
O1 V4 O40 V2 -5.6(11) . .
O61 V6 O6 V9 159.7(6) . 7_556
O4 V6 O6 V9 -95.6(6) . 7_556
O2 V6 O6 V9 8.8(13) . 7_556
O7 V6 O6 V9 61.9(5) . 7_556
O37 V3 O39 V4 -158.5(6) . .
O41 V3 O39 V4 97.0(6) . .
O3 V3 O39 V4 -59.8(6) . .
O12 V3 O39 V4 -5.4(13) . .
O38 V4 O39 V3 158.1(6) . .
O40 V4 O39 V3 -96.3(6) . .
O28 V4 O39 V3 4.3(12) . .
O1 V4 O39 V3 59.0(6) . .
O1A V12 O56 Ba3 -88.7(10) 4_546 .
O31 V12 O56 Ba3 13.9(11) 6_556 .
O9 V12 O56 Ba3 -178.6(10) 4_546 .
O29 V12 O56 Ba3 102.8(10) 6_556 .
O125 Ba3 O56 V12 146.2(11) . .
O53 Ba3 O56 V12 -132.4(11) . .
O52 Ba3 O56 V12 -38.6(18) . .
O50 Ba3 O56 V12 61.1(13) . .
O44 Ba3 O56 V12 -145.8(9) . .
O45 Ba3 O56 V12 58.5(14) . .
O46 Ba3 O56 V12 76.9(13) . .
O49 Ba3 O56 V12 47.4(12) . .
O1D Ba3 O56 V12 -58.8(19) . .
O51 Ba3 O56 V12 -26.2(11) . .
O55 Ba3 O56 V12 -39.9(18) . .
O9 C8 O5 V11 6.6(15) . .
C6 C8 O5 V11 -173.7(6) . .
O54 V11 O5 C8 -128.3(8) . .
O14 V11 O5 C8 78.1(11) . .
O1A V11 O5 C8 -26.2(8) . .
O15 V11 O5 C8 134.8(8) . .
V4 O28 C27 O27 -2.8(16) . .
V4 O28 C27 C22 175.4(7) . .
V2 O27 C27 O28 1.6(15) . .
V2 O27 C27 C22 -176.6(7) . .
V1 O11 C9 O12 -3.9(15) . .
V1 O11 C9 C4 174.8(6) . .
O11 C9 O12 V3 5.1(15) . .
C4 C9 O12 V3 -173.6(6) . .
O37 V3 O12 C9 -128.8(9) . .
O39 V3 O12 C9 77.7(12) . .
O41 V3 O12 C9 -26.7(9) . .
O3 V3 O12 C9 133.8(9) . .
O1B V5 O13 C1 -129.9(8) . .
O4 V5 O13 C1 -27.9(8) . .
O24 V5 O13 C1 76.6(13) 7_556 .
O26 V5 O13 C1 133.5(8) 7_556 .
O54 V11 O1A V12 159.2(6) . 4_556
O14 V11 O1A V12 -95.3(6) . 4_556
O15 V11 O1A V12 9.3(12) . 4_556
O5 V11 O1A V12 61.2(6) . 4_556
O32 V7 O30 C26 -130.4(9) . .
O35 V7 O30 C26 77.8(12) . .
O31 V7 O30 C26 -26.7(9) . .
O33 V7 O30 C26 132.4(9) . .
O32 V7 O35 V8 -158.1(5) . .
O31 V7 O35 V8 94.9(5) . .
O33 V7 O35 V8 -59.9(5) . .
O30 V7 O35 V8 -7.0(12) . .
O34 V8 O35 V7 158.1(5) . .
O14 V8 O35 V7 -94.8(5) 7_556 .
O10 V8 O35 V7 60.3(5) . .
O16 V8 O35 V7 6.4(11) 7_556 .
O23 V10 O24 V5 -157.9(6) . 7_556
O22 V10 O24 V5 96.1(6) . 7_556
O20 V10 O24 V5 -4.7(12) . 7_556
O25 V10 O24 V5 -59.4(6) . 7_556
O41 V1 O44 Ba3 -88.0(10) . .
O43 V1 O44 Ba3 13.2(11) . .
O17 V1 O44 Ba3 102.7(10) . .
O11 V1 O44 Ba3 -178.4(9) . .
O125 Ba3 O44 V1 -84.4(10) . .
O53 Ba3 O44 V1 -169.9(11) . .
O52 Ba3 O44 V1 94.2(17) . .
O56 Ba3 O44 V1 -155.9(8) . .
O50 Ba3 O44 V1 -14.3(17) . .
O45 Ba3 O44 V1 9.0(11) . .
O46 Ba3 O44 V1 -4.7(11) . .
O49 Ba3 O44 V1 5.3(15) . .
O1D Ba3 O44 V1 91.4(18) . .
O51 Ba3 O44 V1 103.3(11) . .
O55 Ba3 O44 V1 74.9(15) . .
V11 O15 C18 O16 -9.0(15) . .
V11 O15 C18 C13 172.1(6) . .
V8 O16 C18 O15 6.5(15) 7_556 .
V8 O16 C18 C13 -174.6(6) 7_556 .
C20 C21 C22 C23 2.0(15) . .
C20 C21 C22 C27 178.6(9) . .
O28 C27 C22 C23 -0.2(15) . .
O27 C27 C22 C23 178.2(9) . .
O28 C27 C22 C21 -176.9(9) . .
O27 C27 C22 C21 1.5(14) . .
C30 C29 C34 C33 1.6(16) . .
C28 C29 C34 C33 178.2(10) . .
V1 O17 C10 O18 5.3(15) . .
V1 O17 C10 C11 -174.4(6) . .
V2 O18 C10 O17 -6.8(15) . .
V2 O18 C10 C11 172.9(6) . .
C16 C11 C10 O17 175.6(9) . .
C12 C11 C10 O17 0.2(14) . .
C16 C11 C10 O18 -4.2(14) . .
C12 C11 C10 O18 -179.6(9) . .
C12 C11 C16 C15 -1.7(15) . .
C10 C11 C16 C15 -177.1(9) . .
V6 O7 C36 O8 6.6(16) . .
V6 O7 C36 C31 -172.2(7) . .
V9 O8 C36 O7 -6.4(16) 7_556 .
V9 O8 C36 C31 172.4(6) 7_556 .
C32 C31 C36 O7 178.1(10) . .
C30 C31 C36 O7 1.9(14) . .
C32 C31 C36 O8 -0.8(14) . .
C30 C31 C36 O8 -177.0(9) . .
C34 C29 C30 C31 -3.2(15) . .
C28 C29 C30 C31 -179.9(9) . .
C32 C31 C30 C29 2.7(15) . .
C36 C31 C30 C29 178.8(9) . .
O4 V6 O61 Ba1 -108.9(9) . .
O6 V6 O61 Ba1 -7.9(10) . .
O2 V6 O61 Ba1 160.8(8) . .
O7 V6 O61 Ba1 81.3(9) . .
O60 Ba1 O61 V6 -143.5(10) . .
O60 Ba1 O61 V6 -116.8(10) 2_656 .
O57 Ba1 O61 V6 160.4(11) 2_656 .
O57 Ba1 O61 V6 -60.6(10) . .
O58 Ba1 O61 V6 -46.6(10) . .
O58 Ba1 O61 V6 145.4(10) 2_656 .
O61 Ba1 O61 V6 -130.1(9) 2_656 .
O59 Ba1 O61 V6 79.9(10) . .
O59 Ba1 O61 V6 28.3(9) 2_656 .
C11 C16 C15 C14 3.3(15) . .
C11 C16 C15 C17 179.2(9) . .
O20 C17 C15 C14 176.6(9) . .
O19 C17 C15 C14 -3.9(14) . .
O20 C17 C15 C16 0.7(14) . .
O19 C17 C15 C16 -179.7(9) . .
V6 O2 C1 O13 -5.7(15) . .
V6 O2 C1 C2 174.6(6) . .
V5 O13 C1 O2 7.4(15) . .
V5 O13 C1 C2 -172.9(6) . .
C7 C2 C1 O2 -177.2(9) . .
C3 C2 C1 O2 -0.6(14) . .
C7 C2 C1 O13 3.1(13) . .
C3 C2 C1 O13 179.7(9) . .
C7 C2 C3 C4 -1.0(14) . .
C1 C2 C3 C4 -177.6(9) . .
V4 O1 C28 O3 3.8(17) . .
V4 O1 C28 C29 -175.4(7) . .
V3 O3 C28 O1 -4.8(16) . .
V3 O3 C28 C29 174.5(7) . .
C34 C29 C28 O1 1.3(15) . .
C30 C29 C28 O1 178.0(9) . .
C34 C29 C28 O3 -178.0(10) . .
C30 C29 C28 O3 -1.3(15) . .
V5 O26 C19 O25 5.7(15) 7_556 .
V5 O26 C19 C20 -174.0(6) 7_556 .
V10 O25 C19 O26 -4.5(15) . .
V10 O25 C19 C20 175.2(6) . .
C3 C2 C7 C6 1.5(14) . .
C1 C2 C7 C6 178.1(9) . .
C29 C34 C33 C32 0.7(16) . .
C29 C34 C33 C35 -178.7(10) . .
O33 C35 C33 C32 -179.4(10) . .
O10 C35 C33 C32 -0.7(15) . .
O33 C35 C33 C34 -0.1(15) . .
O10 C35 C33 C34 178.6(10) . .
C21 C22 C23 C24 -1.2(15) . .
C27 C22 C23 C24 -177.9(9) . .
C25 C24 C23 C22 0.7(15) . .
C26 C24 C23 C22 176.1(9) . .
C34 C33 C32 C31 -1.2(16) . .
C35 C33 C32 C31 178.1(10) . .
C30 C31 C32 C33 -0.4(16) . .
C36 C31 C32 C33 -176.5(9) . .
C16 C11 C12 C13 1.3(15) . .
C10 C11 C12 C13 176.6(9) . .
V12 O29 C26 O30 -3.0(16) 6 .
V12 O29 C26 C24 176.2(6) 6 .
V7 O30 C26 O29 4.9(16) . .
V7 O30 C26 C24 -174.4(6) . .
C23 C24 C26 O29 -177.0(9) . .
C25 C24 C26 O29 -1.6(14) . .
C23 C24 C26 O30 2.4(14) . .
C25 C24 C26 O30 177.8(9) . .
C16 C15 C14 C13 -4.4(15) . .
C17 C15 C14 C13 179.7(9) . .
C2 C7 C6 C5 -1.3(13) . .
C2 C7 C6 C8 -179.7(9) . .
O9 C8 C6 C5 -179.4(9) . .
O5 C8 C6 C5 0.9(14) . .
O9 C8 C6 C7 -1.1(13) . .
O5 C8 C6 C7 179.2(9) . .
C22 C21 C20 C25 -2.3(15) . .
C22 C21 C20 C19 -179.1(9) . .
O26 C19 C20 C25 1.5(14) . .
O25 C19 C20 C25 -178.3(9) . .
O26 C19 C20 C21 178.2(9) . .
O25 C19 C20 C21 -1.5(13) . .
O69 Ba2 O66 C88 -62.0(18) . .
O65 Ba2 O66 C88 89.3(16) . .
O63 Ba2 O66 C88 33(4) . .
O62 Ba2 O66 C88 19(3) . .
O71 Ba2 O66 C88 -138.8(16) . .
O64 Ba2 O66 C88 154.0(15) . .
O72 Ba2 O66 C88 -134.4(17) . .
O70 Ba2 O66 C88 -64(2) . .
O68 Ba2 O66 C88 12.7(16) . .
C21 C20 C25 C24 1.8(15) . .
C19 C20 C25 C24 178.5(9) . .
C23 C24 C25 C20 -1.0(15) . .
C26 C24 C25 C20 -176.5(9) . .
C7 C6 C5 C4 0.6(13) . .
C8 C6 C5 C4 179.0(9) . .
O69 Ba2 O68 C96 -109(2) . .
O65 Ba2 O68 C96 80(2) . .
O63 Ba2 O68 C96 -12(2) . .
O62 Ba2 O68 C96 -15(2) . .
O66 Ba2 O68 C96 163(2) . .
O71 Ba2 O68 C96 -128(2) . .
O64 Ba2 O68 C96 33(2) . .
O72 Ba2 O68 C96 -139(2) . .
O70 Ba2 O68 C96 -109(2) . .
C15 C14 C13 C12 3.9(14) . .
C15 C14 C13 C18 179.5(9) . .
C11 C12 C13 C14 -2.3(14) . .
C11 C12 C13 C18 -178.0(9) . .
O15 C18 C13 C14 -177.4(9) . .
O16 C18 C13 C14 3.6(14) . .
O15 C18 C13 C12 -1.9(14) . .
O16 C18 C13 C12 179.1(9) . .
N17 C38 O53 Ba3 96.3(17) . .
C37 C38 O53 Ba3 -84.4(17) . .
O125 Ba3 O53 C38 -6.1(13) . .
O52 Ba3 O53 C38 162.9(18) . .
O56 Ba3 O53 C38 -98.1(13) . .
O50 Ba3 O53 C38 -73(2) . .
O44 Ba3 O53 C38 73.8(13) . .
O45 Ba3 O53 C38 72.3(16) . .
O46 Ba3 O53 C38 53.3(16) . .
O49 Ba3 O53 C38 -99(2) . .
O1D Ba3 O53 C38 130.0(17) . .
O51 Ba3 O53 C38 -161.4(13) . .
O55 Ba3 O53 C38 128.1(15) . .
C6 C5 C4 C3 -0.2(14) . .
C6 C5 C4 C9 -176.8(9) . .
C2 C3 C4 C5 0.3(14) . .
C2 C3 C4 C9 177.0(9) . .
O12 C9 C4 C5 178.0(9) . .
O11 C9 C4 C5 -0.8(13) . .
O12 C9 C4 C3 1.4(14) . .
O11 C9 C4 C3 -177.5(9) . .
C92 N10 C90 O65 -178(2) . .
C93 N10 C90 O65 2(3) . .
C92 N10 C90 O67 -3(3) . .
C93 N10 C90 O67 177(2) . .
C69 N4 C67 O64 -177.8(16) . .
C1A N4 C67 O64 -1(3) . .
C69 N4 C67 C66 2(3) . .
C1A N4 C67 C66 178.7(18) . .
N10 C90 O65 Ba2 -134.7(19) . .
O67 C90 O65 Ba2 51(3) . .
O69 Ba2 O65 C90 -8(3) . .
O63 Ba2 O65 C90 88(2) . .
O62 Ba2 O65 C90 77(2) . .
O66 Ba2 O65 C90 -80(2) . .
O71 Ba2 O65 C90 -152(2) . .
O64 Ba2 O65 C90 156(2) . .
O72 Ba2 O65 C90 -140(2) . .
O70 Ba2 O65 C90 -9(4) . .
O68 Ba2 O65 C90 9(2) . .
O125 C42 N18 C43 -177.8(17) . .
C41 C42 N18 C43 -1(3) . .
O125 C42 N18 C44 7(3) . .
C41 C42 N18 C44 -176.1(15) . .
O60 Ba1 O60 C54 32.2(18) 2_656 .
O57 Ba1 O60 C54 -137(3) 2_656 .
O57 Ba1 O60 C54 42(2) . .
O58 Ba1 O60 C54 40(2) . .
O58 Ba1 O60 C54 -140(2) 2_656 .
O61 Ba1 O60 C54 129(2) . .
O61 Ba1 O60 C54 -45(2) 2_656 .
O59 Ba1 O60 C54 -91(2) . .
O59 Ba1 O60 C54 117(2) 2_656 .
O57 Ba1 O60 O60 -169(2) 2_656 2_656
O57 Ba1 O60 O60 9(2) . 2_656
O58 Ba1 O60 O60 8(2) . 2_656
O58 Ba1 O60 O60 -172(2) 2_656 2_656
O61 Ba1 O60 O60 97(2) . 2_656
O61 Ba1 O60 O60 -77(2) 2_656 2_656
O59 Ba1 O60 O60 -123.2(17) . 2_656
O59 Ba1 O60 O60 84(2) 2_656 2_656
O60 Ba1 O60 C54 -27.2(18) 2_656 2_656
O57 Ba1 O60 C54 164(3) 2_656 2_656
O57 Ba1 O60 C54 -18(2) . 2_656
O58 Ba1 O60 C54 -19(2) . 2_656
O58 Ba1 O60 C54 161(3) 2_656 2_656
O61 Ba1 O60 C54 70(2) . 2_656
O61 Ba1 O60 C54 -104(2) 2_656 2_656
O59 Ba1 O60 C54 -150(2) . 2_656
O59 Ba1 O60 C54 57(3) 2_656 2_656
O60 Ba1 O60 N3 -53(3) 2_656 .
O57 Ba1 O60 N3 138(4) 2_656 .
O57 Ba1 O60 N3 -44(4) . .
O58 Ba1 O60 N3 -45(4) . .
O58 Ba1 O60 N3 135(4) 2_656 .
O61 Ba1 O60 N3 44(3) . .
O61 Ba1 O60 N3 -130(4) 2_656 .
O59 Ba1 O60 N3 -176(3) . .
O59 Ba1 O60 N3 31(4) 2_656 .
Ba2 O66 C88 N11 167.0(11) . .
Ba2 O66 C88 C89 -10(2) . .
C86 N11 C88 O66 7(3) . .
C87 N11 C88 O66 176.0(14) . .
C86 N11 C88 C89 -176.5(17) . .
C87 N11 C88 C89 -7(2) . .
N18 C42 O125 Ba3 -160.7(15) . .
C41 C42 O125 Ba3 23(3) . .
O53 Ba3 O125 C42 139(2) . .
O52 Ba3 O125 C42 61(8) . .
O56 Ba3 O125 C42 -144(2) . .
O50 Ba3 O125 C42 -70(2) . .
O44 Ba3 O125 C42 68(2) . .
O45 Ba3 O125 C42 0(2) . .
O46 Ba3 O125 C42 -4(2) . .
O49 Ba3 O125 C42 -67(2) . .
O1D Ba3 O125 C42 63(3) . .
O51 Ba3 O125 C42 -127(2) . .
O55 Ba3 O125 C42 42(3) . .
N4 C67 O64 Ba2 172(3) . .
C66 C67 O64 Ba2 -7(5) . .
O69 Ba2 O64 C67 -81(4) . .
O65 Ba2 O64 C67 110(4) . .
O63 Ba2 O64 C67 -153(4) . .
O62 Ba2 O64 C67 -157(4) . .
O66 Ba2 O64 C67 40(4) . .
O71 Ba2 O64 C67 -31(4) . .
O72 Ba2 O64 C67 -26(4) . .
O70 Ba2 O64 C67 -80(4) . .
O68 Ba2 O64 C67 159(3) . .
O71 C80 N6 C83 -6(3) . .
C78 C80 N6 C83 178(2) . .
O71 C80 N6 C85 167(2) . .
C78 C80 N6 C85 -9(3) . .
O53 C38 N17 C40 6(2) . .
C37 C38 N17 C40 -172.8(16) . .
O53 C38 N17 C39 -173.9(14) . .
C37 C38 N17 C39 7(3) . .
C57 N2 C62 C68 -114(3) . .
C65 N2 C62 C68 62(4) . .
C102 N13 C105 O69 9(5) . .
C100 N13 C105 O69 169(3) . .
C102 N13 C105 C98 -175(3) . .
C100 N13 C105 C98 -14(3) . .
C94 N9 C96 O68 178.9(17) . .
C95 N9 C96 O68 0(3) . .
C94 N9 C96 C97 3(3) . .
C95 N9 C96 C97 -176.4(18) . .
Ba2 O68 C96 N9 99(3) . .
Ba2 O68 C96 C97 -85(3) . .
C65 N2 C57 O58 -179(4) . .
C62 N2 C57 O58 -3(6) . .
C65 N2 C57 C60 9(6) . .
C62 N2 C57 C60 -174(4) . .
O125 Ba3 O51 O52 -177(3) . .
O53 Ba3 O51 O52 -87(3) . .
O56 Ba3 O51 O52 -159(3) . .
O50 Ba3 O51 O52 125(3) . .
O44 Ba3 O51 O52 -16(3) . .
O45 Ba3 O51 O52 59(3) . .
O46 Ba3 O51 O52 67(3) . .
O49 Ba3 O51 O52 118(3) . .
O1D Ba3 O51 O52 -5(3) . .
O55 Ba3 O51 O52 11(3) . .
O60 O60 C54 C54 -68(3) 2_656 2_656
N3 O60 C54 C54 44(2) . 2_656
Ba1 O60 C54 C54 -104(3) . 2_656
O60 O60 C54 N3 -41(13) 2_656 2_656
C54 O60 C54 N3 27(12) 2_656 2_656
N3 O60 C54 N3 71(13) . 2_656
Ba1 O60 C54 N3 -76(14) . 2_656
C54 O60 C54 O60 68(3) 2_656 2_656
N3 O60 C54 O60 112(2) . 2_656
Ba1 O60 C54 O60 -35.5(18) . 2_656
O60 O60 C54 N3 -112(2) 2_656 .
C54 O60 C54 N3 -44(2) 2_656 .
Ba1 O60 C54 N3 -147(2) . .
O60 O60 C54 C1H 127(5) 2_656 .
C54 O60 C54 C1H -165(6) 2_656 .
N3 O60 C54 C1H -121(5) . .
Ba1 O60 C54 C1H 91(4) . .
N3 C54 N3 C54 -96(5) 2_656 2_656
O60 C54 N3 C54 66(3) . 2_656
O60 C54 N3 C54 8(3) 2_656 2_656
C1H C54 N3 C54 -165(6) . 2_656
C54 C54 N3 C1H 15(4) 2_656 2_656
N3 C54 N3 C1H -81(4) 2_656 2_656
O60 C54 N3 C1H 82(3) . 2_656
O60 C54 N3 C1H 23(4) 2_656 2_656
C1H C54 N3 C1H -149(4) . 2_656
C54 C54 N3 C53 178(4) 2_656 .
N3 C54 N3 C53 82(3) 2_656 .
O60 C54 N3 C53 -115(3) . .
O60 C54 N3 C53 -174(2) 2_656 .
C1H C54 N3 C53 14(5) . .
C54 C54 N3 N3 96(5) 2_656 2_656
O60 C54 N3 N3 162(3) . 2_656
O60 C54 N3 N3 104(3) 2_656 2_656
C1H C54 N3 N3 -69(4) . 2_656
C54 C54 N3 O60 -66(3) 2_656 .
N3 C54 N3 O60 -162(3) 2_656 .
O60 C54 N3 O60 -58(2) 2_656 .
C1H C54 N3 O60 129(5) . .
C54 O60 N3 C54 -66(3) . 2_656
O60 O60 N3 C54 -10(3) 2_656 2_656
Ba1 O60 N3 C54 41(5) . 2_656
O60 O60 N3 C54 56(3) 2_656 .
C54 O60 N3 C54 66(3) 2_656 .
Ba1 O60 N3 C54 107(4) . .
C54 O60 N3 C1H -110(3) . 2_656
O60 O60 N3 C1H -54(3) 2_656 2_656
C54 O60 N3 C1H -44(3) 2_656 2_656
Ba1 O60 N3 C1H -3(5) . 2_656
C54 O60 N3 C53 97(4) . .
O60 O60 N3 C53 153(3) 2_656 .
C54 O60 N3 C53 164(5) 2_656 .
Ba1 O60 N3 C53 -156(3) . .
C54 O60 N3 N3 -11(2) . 2_656
O60 O60 N3 N3 45(2) 2_656 2_656
C54 O60 N3 N3 55(3) 2_656 2_656
Ba1 O60 N3 N3 96(4) . 2_656
C74 N8 C70 O63 155(5) . .
C76 N8 C70 O63 -17(7) . .
C74 N8 C70 C72 2(8) . .
C76 N8 C70 C72 -170(4) . .
O69 Ba2 O62 C71 -40(11) . .
O65 Ba2 O62 C71 170(11) . .
O63 Ba2 O62 C71 77(12) . .
O66 Ba2 O62 C71 -121(10) . .
O71 Ba2 O62 C71 33(11) . .
O64 Ba2 O62 C71 98(11) . .
O72 Ba2 O62 C71 26(11) . .
O70 Ba2 O62 C71 -38(11) . .
O68 Ba2 O62 C71 -114(11) . .
Ba2 O62 C71 N7 -175(8) . .
Ba2 O62 C71 C73 16(12) . .
C77 N7 C71 O62 1(6) . .
C75 N7 C71 O62 -156(4) . .
C77 N7 C71 C73 169(4) . .
C75 N7 C71 C73 12(5) . .
N13 C105 O69 Ba2 -158(12) . .
C98 C105 O69 Ba2 26(15) . .
O65 Ba2 O69 C105 116(12) . .
O63 Ba2 O69 C105 20(13) . .
O62 Ba2 O69 C105 31(13) . .
O66 Ba2 O69 C105 -174(13) . .
O71 Ba2 O69 C105 -92(13) . .
O64 Ba2 O69 C105 -42(14) . .
O72 Ba2 O69 C105 -100(13) . .
O70 Ba2 O69 C105 -79(46) . .
O68 Ba2 O69 C105 98(13) . .
O69 Ba2 O70 C104 -42(46) . .
O65 Ba2 O70 C104 -26(10) . .
O63 Ba2 O70 C104 -122(8) . .
O62 Ba2 O70 C104 -112(9) . .
O66 Ba2 O70 C104 44(8) . .
O71 Ba2 O70 C104 126(9) . .
O64 Ba2 O70 C104 175(7) . .
O72 Ba2 O70 C104 117(9) . .
O68 Ba2 O70 C104 -44(8) . .
Ba2 O70 C104 N12 142(6) . .
Ba2 O70 C104 C103 -28(11) . .
O70 C104 N12 C99 29(9) . .
C103 C104 N12 C99 -162(5) . .
O70 C104 N12 C101 160(6) . .
C103 C104 N12 C101 -31(8) . .
O125 Ba3 O50 C45 -61(6) . .
O53 Ba3 O50 C45 5(7) . .
O52 Ba3 O50 C45 128(6) . .
O56 Ba3 O50 C45 30(6) . .
O44 Ba3 O50 C45 -128(6) . .
O45 Ba3 O50 C45 -151(6) . .
O46 Ba3 O50 C45 -138(6) . .
O49 Ba3 O50 C45 131(9) . .
O1D Ba3 O50 C45 157(6) . .
O51 Ba3 O50 C45 99(6) . .
O55 Ba3 O50 C45 163(6) . .
N15 C46 O49 Ba3 100(5) . .
C48 C46 O49 Ba3 -74(8) . .
O125 Ba3 O49 C46 -87(4) . .
O53 Ba3 O49 C46 2(5) . .
O52 Ba3 O49 C46 102(4) . .
O56 Ba3 O49 C46 1(4) . .
O50 Ba3 O49 C46 -75(6) . .
O44 Ba3 O49 C46 -168(3) . .
O45 Ba3 O49 C46 -171(4) . .
O46 Ba3 O49 C46 -158(4) . .
O1D Ba3 O49 C46 129(4) . .
O51 Ba3 O49 C46 71(4) . .
O55 Ba3 O49 C46 136(4) . .
Ba3 O50 C45 N16 -122(5) . .
Ba3 O50 C45 C52 80(9) . .
C50 N16 C45 O50 -175(5) . .
C47 N16 C45 O50 26(8) . .
C50 N16 C45 C52 -16(8) . .
C47 N16 C45 C52 -175(5) . .
O49 C46 N15 C49 -167(5) . .
C48 C46 N15 C49 8(8) . .
O49 C46 N15 C51 19(8) . .
C48 C46 N15 C51 -166(6) . .
C81 N5 C79 O72 -31(7) . .
C84 N5 C79 O72 158(4) . .
C81 N5 C79 C82 178(5) . .
C84 N5 C79 C82 7(7) . .
N5 C79 O72 Ba2 178(4) . .
C82 C79 O72 Ba2 -33(9) . .
O69 Ba2 O72 C79 52(6) . .
O65 Ba2 O72 C79 -151(6) . .
O63 Ba2 O72 C79 -32(6) . .
O62 Ba2 O72 C79 -21(7) . .
O66 Ba2 O72 C79 145(6) . .
O71 Ba2 O72 C79 -63(7) . .
O64 Ba2 O72 C79 -92(6) . .
O70 Ba2 O72 C79 51(6) . .
O68 Ba2 O72 C79 82(6) . .
N6 C80 O71 Ba2 143.1(19) . .
C78 C80 O71 Ba2 -41(4) . .
O69 Ba2 O71 C80 -103(3) . .
O65 Ba2 O71 C80 60(3) . .
O63 Ba2 O71 C80 169(2) . .
O62 Ba2 O71 C80 177(2) . .
O66 Ba2 O71 C80 -13(2) . .
O64 Ba2 O71 C80 110(3) . .
O72 Ba2 O71 C80 -40(4) . .
O70 Ba2 O71 C80 -103(3) . .
O68 Ba2 O71 C80 -84(3) . .
C1C N14 C1E O48 165(4) . .
C1D N14 C1E O48 8(8) . .
C1C N14 C1E C1B 0(8) . .
C1D N14 C1E C1B -157(4) . .
Ba3 O51 O52 O1D 24(12) . .
Ba3 O51 O52 O55 -52(8) . .
O125 Ba3 O52 O1D 3(10) . .
O53 Ba3 O52 O1D -74(3) . .
O56 Ba3 O52 O1D -152(3) . .
O50 Ba3 O52 O1D 133(3) . .
O44 Ba3 O52 O1D -4(3) . .
O45 Ba3 O52 O1D 64(3) . .
O46 Ba3 O52 O1D 66(3) . .
O49 Ba3 O52 O1D 132(3) . .
O51 Ba3 O52 O1D -172(5) . .
O55 Ba3 O52 O1D 27(2) . .
O125 Ba3 O52 O51 174(5) . .
O53 Ba3 O52 O51 98(2) . .
O56 Ba3 O52 O51 20(2) . .
O50 Ba3 O52 O51 -56(2) . .
O44 Ba3 O52 O51 167(2) . .
O45 Ba3 O52 O51 -124(2) . .
O46 Ba3 O52 O51 -123(2) . .
O49 Ba3 O52 O51 -56(2) . .
O1D Ba3 O52 O51 172(5) . .
O55 Ba3 O52 O51 -162(4) . .
O125 Ba3 O52 O55 -24(9) . .
O53 Ba3 O52 O55 -100(3) . .
O56 Ba3 O52 O55 -178(3) . .
O50 Ba3 O52 O55 106(3) . .
O44 Ba3 O52 O55 -31(3) . .
O45 Ba3 O52 O55 38(3) . .
O46 Ba3 O52 O55 39(3) . .
O49 Ba3 O52 O55 106(3) . .
O1D Ba3 O52 O55 -27(2) . .
O51 Ba3 O52 O55 162(4) . .
O51 O52 O55 O1D 129(9) . .
Ba3 O52 O55 O1D 78(6) . .
O1D O52 O55 Ba3 -78(6) . .
O51 O52 O55 Ba3 51(7) . .
O125 Ba3 O55 O1D 96(6) . .
O53 Ba3 O55 O1D 7(6) . .
O52 Ba3 O55 O1D -78(7) . .
O56 Ba3 O55 O1D -75(6) . .
O50 Ba3 O55 O1D -161(6) . .
O44 Ba3 O55 O1D 67(6) . .
O45 Ba3 O55 O1D 147(6) . .
O46 Ba3 O55 O1D 143(6) . .
O49 Ba3 O55 O1D -154(6) . .
O51 Ba3 O55 O1D -89(6) . .
O125 Ba3 O55 O52 174(3) . .
O53 Ba3 O55 O52 85(3) . .
O56 Ba3 O55 O52 2(4) . .
O50 Ba3 O55 O52 -83(3) . .
O44 Ba3 O55 O52 144(3) . .
O45 Ba3 O55 O52 -135(3) . .
O46 Ba3 O55 O52 -139(3) . .
O49 Ba3 O55 O52 -76(3) . .
O1D Ba3 O55 O52 78(7) . .
O51 Ba3 O55 O52 -11(3) . .
Ba3 O55 O1D O52 64.0(19) . .
O52 O55 O1D Ba3 -64.0(19) . .
O51 O52 O1D O55 -122(13) . .
Ba3 O52 O1D O55 -99(6) . .
O51 O52 O1D Ba3 -24(12) . .
O55 O52 O1D Ba3 99(6) . .
O125 Ba3 O1D O55 -99(6) . .
O53 Ba3 O1D O55 -173(6) . .
O52 Ba3 O1D O55 80(7) . .
O56 Ba3 O1D O55 117(6) . .
O50 Ba3 O1D O55 21(7) . .
O44 Ba3 O1D O55 -105(6) . .
O45 Ba3 O1D O55 -29(6) . .
O46 Ba3 O1D O55 -35(6) . .
O49 Ba3 O1D O55 28(6) . .
O51 Ba3 O1D O55 85(6) . .
O125 Ba3 O1D O52 -179(3) . .
O53 Ba3 O1D O52 107(3) . .
O56 Ba3 O1D O52 37(4) . .
O50 Ba3 O1D O52 -59(4) . .
O44 Ba3 O1D O52 175(4) . .
O45 Ba3 O1D O52 -110(3) . .
O46 Ba3 O1D O52 -115(3) . .
O49 Ba3 O1D O52 -52(3) . .
O51 Ba3 O1D O52 5(3) . .
O55 Ba3 O1D O52 -80(7) . .
C54 C54 C1H N3 45(15) 2_656 2_656
O60 C54 C1H N3 -176(6) . 2_656
O60 C54 C1H N3 -94(5) 2_656 2_656
N3 C54 C1H N3 76(4) . 2_656
O125 Ba3 O46 O45 162(4) . .
O53 Ba3 O46 O45 101(3) . .
O52 Ba3 O46 O45 -7(4) . .
O56 Ba3 O46 O45 -123(3) . .
O50 Ba3 O46 O45 -107(4) . .
O44 Ba3 O46 O45 81(3) . .
O49 Ba3 O46 O45 -92(4) . .
O1D Ba3 O46 O45 24(4) . .
O51 Ba3 O46 O45 -40(4) . .
O55 Ba3 O46 O45 15(3) . .
O125 Ba3 O45 O46 -17(3) . .
O53 Ba3 O45 O46 -93(3) . .
O52 Ba3 O45 O46 173(4) . .
O56 Ba3 O45 O46 71(4) . .
O50 Ba3 O45 O46 68(4) . .
O44 Ba3 O45 O46 -94(3) . .
O49 Ba3 O45 O46 83(4) . .
O1D Ba3 O45 O46 -155(4) . .
O51 Ba3 O45 O46 143(3) . .
O55 Ba3 O45 O46 -164(4) . .
N8 C70 O63 Ba2 159(6) . .
C72 C70 O63 Ba2 -53(10) . .
O69 Ba2 O63 C70 -3(8) . .
O65 Ba2 O63 C70 -153(8) . .
O62 Ba2 O63 C70 -66(8) . .
O66 Ba2 O63 C70 -97(8) . .
O71 Ba2 O63 C70 74(8) . .
O64 Ba2 O63 C70 136(8) . .
O72 Ba2 O63 C70 69(8) . .
O70 Ba2 O63 C70 -1(8) . .
O68 Ba2 O63 C70 -77(8) . .
O60 Ba1 O57 C58 154(5) . .
O60 Ba1 O57 C58 159(5) 2_656 .
O57 Ba1 O57 C58 156(5) 2_656 .
O58 Ba1 O57 C58 -32(4) . .
O58 Ba1 O57 C58 152(4) 2_656 .
O61 Ba1 O57 C58 79(4) . .
O61 Ba1 O57 C58 -126(4) 2_656 .
O59 Ba1 O57 C58 -68(5) . .
O59 Ba1 O57 C58 11(4) 2_656 .
N2 C57 O58 Ba1 -115(5) . .
C60 C57 O58 Ba1 55(8) . .
O60 Ba1 O58 C57 112(5) . .
O60 Ba1 O58 C57 116(6) 2_656 .
O57 Ba1 O58 C57 119(5) 2_656 .
O57 Ba1 O58 C57 106(7) . .
O58 Ba1 O58 C57 114(5) 2_656 .
O61 Ba1 O58 C57 38(5) . .
O61 Ba1 O58 C57 -169(5) 2_656 .
O59 Ba1 O58 C57 -105(5) . .
O59 Ba1 O58 C57 -29(5) 2_656 .
Ba1 O57 C58 N1 -170(3) . .
Ba1 O57 C58 C59 9(7) . .
C61 N1 C58 O57 11(6) . .
C64 N1 C58 O57 174(4) . .
C61 N1 C58 C59 -168(3) . .
C64 N1 C58 C59 -5(6) . .
