# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_zf109_a
_database_code_depnum_ccdc_archive 'CCDC 1497928'
_audit_update_record             
;
2016-08-05 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H27.41 Ba3.99 N2 O16'
_chemical_formula_sum            'C46 H29.41 Ba3.99 Br0 N2 O20 P6'
_chemical_formula_weight         1664.28

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   43.611(9)
_cell_length_b                   8.5490(17)
_cell_length_c                   34.589(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90
_cell_volume                     12535(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             6344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    2.695
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.688790
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44495
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12103
_reflns_number_gt                10321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_cell_refinement       'Mosflm, (Leslie, 2007)'
_computing_data_reduction        'Mosflm, (Leslie, 2007)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ShelXle (HÃ1/4bschle, 2011)'
_computing_publication_material  'LinXTL v.  5.5.2 (Spasyuk, 2009)'

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+459.9994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12103
_refine_ls_number_parameters     1024
_refine_ls_number_restraints     2298
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2370
_refine_ls_wR_factor_gt          0.2307
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      2.683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba2 Ba 0.71164(2) -0.09558(7) 0.69540(2) 0.0342(2) Uani 1 1 d . U . . .
C7 C 0.4277(2) 0.4570(12) 0.6128(3) 0.041(2) Uani 1 1 d D U . . .
C8 C 0.41532(19) 0.4207(10) 0.5736(2) 0.038(2) Uani 1 1 d D U . . .
H8 H 0.4288 0.3901 0.5571 0.045 Uiso 1 1 calc R U . . .
C9 C 0.38326(18) 0.4286(10) 0.5583(2) 0.034(2) Uani 1 1 d D U . . .
C10 C 0.3636(2) 0.4725(9) 0.5818(2) 0.034(2) Uani 1 1 d D U . . .
H10 H 0.3415 0.4777 0.5711 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3758(2) 0.5091(11) 0.6212(2) 0.036(2) Uani 1 1 d D U . . .
N1 N 0.4081(2) 0.5047(13) 0.6369(3) 0.047(2) Uani 1 1 d . U . . .
C22 C 0.31540(17) 0.6077(10) 0.6986(2) 0.0292(17) Uani 1 1 d D U . . .
C19 C 0.35487(18) 0.5419(11) 0.6481(2) 0.0340(18) Uani 1 1 d D U . . .
C23A C 0.3069(2) 0.4912(14) 0.6689(3) 0.0326(18) Uani 0.717(9) 1 d D U P A 1
H23A H 0.2879 0.4341 0.6662 0.039 Uiso 0.717(9) 1 calc R U P A 1
C21A C 0.3429(3) 0.6870(13) 0.7022(3) 0.0339(17) Uani 0.717(9) 1 d D U P A 1
H21A H 0.3486 0.7653 0.7221 0.041 Uiso 0.717(9) 1 calc R U P A 1
C20A C 0.3630(2) 0.6558(14) 0.6772(3) 0.0343(17) Uani 0.717(9) 1 d D U P A 1
H20A H 0.3822 0.7122 0.6801 0.041 Uiso 0.717(9) 1 calc R U P A 1
C24A C 0.3264(2) 0.4620(13) 0.6441(3) 0.0337(19) Uani 0.717(9) 1 d D U P A 1
H24A H 0.3204 0.3858 0.6237 0.040 Uiso 0.717(9) 1 calc R U P A 1
C20B C 0.3642(4) 0.506(4) 0.6884(5) 0.034(2) Uani 0.283(9) 1 d D U P A 2
H20B H 0.3843 0.4602 0.6988 0.041 Uiso 0.283(9) 1 calc R U P A 2
C21B C 0.3445(5) 0.537(4) 0.7132(3) 0.034(2) Uani 0.283(9) 1 d D U P A 2
H21B H 0.3508 0.5100 0.7406 0.041 Uiso 0.283(9) 1 calc R U P A 2
C23B C 0.3085(4) 0.667(3) 0.6596(5) 0.033(2) Uani 0.283(9) 1 d D U P A 2
H23B H 0.2912 0.7358 0.6509 0.039 Uiso 0.283(9) 1 calc R U P A 2
C24B C 0.3268(5) 0.624(4) 0.6341(3) 0.0337(19) Uani 0.283(9) 1 d D U P A 2
H24B H 0.3203 0.6497 0.6067 0.040 Uiso 0.283(9) 1 calc R U P A 2
C25 C 0.6868(2) 0.1015(10) 0.5641(2) 0.039(2) Uani 1 1 d D U . . .
C26 C 0.6938(2) -0.0157(12) 0.5394(2) 0.055(3) Uani 1 1 d D U . . .
H26 H 0.7118 -0.0807 0.5484 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6745(2) -0.0371(11) 0.5014(2) 0.053(3) Uani 1 1 d D U . . .
H27 H 0.6792 -0.1167 0.4845 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6483(2) 0.0577(11) 0.4882(2) 0.041(2) Uani 1 1 d D U . . .
C29 C 0.6408(3) 0.1736(12) 0.5118(3) 0.066(4) Uani 1 1 d D U . . .
H29 H 0.6228 0.2380 0.5026 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6609(3) 0.1958(13) 0.5512(3) 0.067(4) Uani 1 1 d D U . . .
H30 H 0.6561 0.2754 0.5680 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6262(2) 0.0289(12) 0.4480(3) 0.042(2) Uani 1 1 d D U . . .
N2 N 0.6384(2) -0.0178(13) 0.4167(3) 0.047(2) Uani 1 1 d . U . . .
C33 C 0.6181(2) -0.0409(12) 0.3805(3) 0.039(2) Uani 1 1 d D U . . .
C34 C 0.5865(2) -0.0126(12) 0.3754(3) 0.051(3) Uani 1 1 d D U . . .
H34 H 0.5726 -0.0270 0.3501 0.061 Uiso 1 1 calc R U . . .
C35 C 0.5750(3) 0.0368(13) 0.4072(3) 0.063(3) Uani 1 1 d D U . . .
C36 C 0.5947(2) 0.0579(11) 0.4437(3) 0.048(3) Uani 1 1 d D U . . .
H36 H 0.5868 0.0919 0.4657 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6310(2) -0.0870(11) 0.3452(3) 0.040(2) Uani 1 1 d D U . . .
C38 C 0.6597(2) -0.0288(11) 0.3413(3) 0.047(3) Uani 1 1 d D U . . .
H38 H 0.6722 0.0331 0.3619 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6703(2) -0.0602(11) 0.3074(2) 0.048(3) Uani 1 1 d D U . . .
H39 H 0.6901 -0.0201 0.3049 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6525(2) -0.1487(11) 0.2775(3) 0.043(2) Uani 1 1 d D U . . .
C41 C 0.6242(2) -0.2065(13) 0.2817(3) 0.061(4) Uani 1 1 d D U . . .
H41 H 0.6118 -0.2690 0.2613 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6138(3) -0.1750(13) 0.3154(3) 0.062(4) Uani 1 1 d D U . . .
H42 H 0.5940 -0.2157 0.3177 0.074 Uiso 1 1 calc R U . . .
O7 O 0.26804(17) 0.5057(8) 0.72920(18) 0.0349(15) Uani 1 1 d . U . . .
O8 O 0.27299(18) 0.7980(9) 0.7218(2) 0.0397(16) Uani 1 1 d . U . . .
O9 O 0.31137(16) 0.6518(8) 0.77430(17) 0.0300(14) Uani 1 1 d . U . . .
O10 O 0.6896(2) 0.1559(9) 0.64171(19) 0.0443(17) Uani 1 1 d . U . B 1
O11 O 0.7290(3) 0.2869(12) 0.6127(3) 0.069(3) Uani 1 1 d D U . B 1
O12 O 0.7313(2) -0.0086(11) 0.6237(2) 0.054(2) Uani 1 1 d . U . C 1
O13 O 0.69926(17) -0.1627(9) 0.2382(2) 0.0380(16) Uani 1 1 d . U . . .
O14 O 0.65115(18) -0.0154(12) 0.2061(2) 0.053(2) Uani 1 1 d . U . . .
O15 O 0.6506(2) -0.3072(12) 0.2093(2) 0.059(2) Uani 1 1 d . U . . .
O1A O 0.5834(4) 0.354(2) 0.6515(5) 0.072(3) Uani 0.595(10) 1 d D U P B 1
O2A O 0.5673(4) 0.163(2) 0.6970(5) 0.072(4) Uani 0.595(10) 1 d D U P B 1
O3A O 0.5775(5) 0.438(2) 0.7178(5) 0.064(4) Uani 0.595(10) 1 d D U P B 1
O1B O 0.5781(7) 0.2528(16) 0.6827(7) 0.077(3) Uani 0.405(10) 1 d D U P B 2
O2B O 0.5843(5) 0.493(3) 0.6457(5) 0.075(3) Uani 0.405(10) 1 d D U P B 2
O3B O 0.5795(7) 0.514(3) 0.7152(7) 0.063(5) Uani 0.405(10) 1 d D U P B 2
O1O O 0.75494(16) 0.6620(8) 0.69517(18) 0.0323(14) Uani 1 1 d D U . . .
P3 P 0.28996(6) 0.6448(3) 0.73209(6) 0.0250(5) Uani 1 1 d . U . . .
P4 P 0.71054(8) 0.1300(4) 0.61292(7) 0.0431(7) Uani 1 1 d . U . . .
P5 P 0.66398(7) -0.1605(4) 0.23086(7) 0.0454(8) Uani 1 1 d . U . . .
P1A P 0.56607(14) 0.3385(12) 0.6828(2) 0.0593(18) Uani 0.595(10) 1 d . U P B 1
P1B P 0.5695(3) 0.4264(15) 0.6781(3) 0.067(2) Uani 0.405(10) 1 d D U P B 2
C6A C 0.5039(5) 0.383(3) 0.6861(8) 0.058(2) Uani 0.462(11) 1 d D U P B 1
H6A H 0.5110 0.3602 0.7137 0.070 Uiso 0.462(11) 1 calc R U P B 1
C4A C 0.4615(5) 0.446(3) 0.6304(7) 0.052(2) Uani 0.462(11) 1 d D U P B 1
C1A C 0.5252(5) 0.387(2) 0.6628(6) 0.057(2) Uani 0.462(11) 1 d D U P B 1
C5A C 0.4724(5) 0.412(3) 0.6705(6) 0.056(2) Uani 0.462(11) 1 d D U P B 1
H5A H 0.4580 0.4094 0.6872 0.067 Uiso 0.462(11) 1 calc R U P B 1
C3A C 0.4832(4) 0.450(2) 0.6072(6) 0.054(2) Uani 0.462(11) 1 d D U P B 1
H3A H 0.4763 0.4737 0.5797 0.065 Uiso 0.462(11) 1 calc R U P B 1
C2A C 0.5144(4) 0.421(2) 0.6232(6) 0.056(2) Uani 0.462(11) 1 d D U P B 1
H2A H 0.5288 0.4247 0.6065 0.068 Uiso 0.462(11) 1 calc R U P B 1
C3B C 0.4796(4) 0.339(2) 0.6115(5) 0.055(2) Uani 0.538(11) 1 d D U P B 2
H3B H 0.4695 0.2727 0.5902 0.066 Uiso 0.538(11) 1 calc R U P B 2
C2B C 0.5118(4) 0.332(2) 0.6253(5) 0.057(2) Uani 0.538(11) 1 d D U P B 2
H2B H 0.5238 0.2612 0.6136 0.068 Uiso 0.538(11) 1 calc R U P B 2
C4B C 0.4618(4) 0.440(2) 0.6281(6) 0.052(2) Uani 0.538(11) 1 d D U P B 2
C6B C 0.5095(4) 0.531(3) 0.6739(6) 0.059(2) Uani 0.538(11) 1 d D U P B 2
H6B H 0.5197 0.5967 0.6952 0.071 Uiso 0.538(11) 1 calc R U P B 2
C1B C 0.5265(5) 0.428(2) 0.6564(5) 0.059(2) Uani 0.538(11) 1 d D U P B 2
C5B C 0.4772(4) 0.535(2) 0.6592(5) 0.057(2) Uani 0.538(11) 1 d D U P B 2
H5B H 0.4651 0.6058 0.6707 0.068 Uiso 0.538(11) 1 calc R U P B 2
Ba4A Ba 0.37468(10) 0.2601(9) 0.30031(7) 0.0481(14) Uani 0.361(8) 1 d . U P D 1
Ba4B Ba 0.37015(12) 0.361(2) 0.30243(15) 0.035(3) Uani 0.32(2) 1 d . U P D 2
Ba4C Ba 0.37467(17) 0.4233(14) 0.3076(2) 0.0395(11) Uani 0.317(18) 1 d . . P E
3
Ba1B Ba 0.62161(12) 0.0656(8) 0.63214(8) 0.0382(14) Uani 0.293(7) 1 d . U P B 1
Ba1A Ba 0.63050(9) 0.1547(15) 0.63422(7) 0.035(2) Uani 0.37(2) 1 d . U P B 2
Ba1C Ba 0.6258(2) 0.237(3) 0.63119(18) 0.058(3) Uani 0.326(18) 1 d . . P F 3
Ba3B Ba 0.7096(5) 0.4144(11) 0.6909(3) 0.0285(17) Uani 0.35(4) 1 d . U P B 1
Ba3A Ba 0.71713(19) 0.4005(8) 0.69358(15) 0.0273(7) Uani 0.65(4) 1 d . U P B 2
C47A C 0.5219(4) 0.114(2) 0.3676(4) 0.063(2) Uani 0.586(7) 1 d DG U P D 1
C43A C 0.5405(3) 0.057(2) 0.4030(5) 0.063(2) Uani 0.586(7) 1 d DG U P D 1
C45A C 0.5265(3) 0.011(2) 0.4335(4) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
H45A H 0.5392 -0.0282 0.4577 0.077 Uiso 0.586(7) 1 calc R U P D 1
C44A C 0.4940(3) 0.022(2) 0.4284(4) 0.065(2) Uani 0.586(7) 1 d DG U P D 1
H44A H 0.4845 -0.0090 0.4492 0.078 Uiso 0.586(7) 1 calc R U P D 1
C46A C 0.4755(3) 0.080(2) 0.3930(5) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
C48A C 0.4894(3) 0.126(2) 0.3626(4) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
H48A H 0.4767 0.1647 0.3383 0.077 Uiso 0.586(7) 1 calc R U P D 1
C44B C 0.5417(4) 0.088(3) 0.3998(7) 0.063(2) Uani 0.414(7) 1 d DG U P D 2
C45B C 0.5325(4) 0.202(3) 0.4236(6) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
H45B H 0.5480 0.2546 0.4432 0.077 Uiso 0.414(7) 1 calc R U P D 2
C43B C 0.5008(5) 0.239(2) 0.4186(6) 0.065(2) Uani 0.414(7) 1 d DG U P D 2
H43B H 0.4946 0.3165 0.4348 0.077 Uiso 0.414(7) 1 calc R U P D 2
C46B C 0.4782(4) 0.162(3) 0.3898(7) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
C47B C 0.4873(5) 0.048(3) 0.3661(6) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
H47B H 0.4718 -0.0042 0.3464 0.076 Uiso 0.414(7) 1 calc R U P D 2
C48B C 0.5190(5) 0.011(2) 0.3711(7) 0.063(2) Uani 0.414(7) 1 d DG U P D 2
H48B H 0.5253 -0.0662 0.3548 0.076 Uiso 0.414(7) 1 calc R U P D 2
O16A O 0.4299(5) 0.2665(15) 0.3994(5) 0.086(4) Uani 0.586(7) 1 d D U P D 1
O17A O 0.4218(4) -0.0113(19) 0.4164(5) 0.077(4) Uani 0.586(7) 1 d D U P D 1
O18A O 0.4172(4) 0.060(2) 0.3457(3) 0.073(3) Uani 0.586(7) 1 d D U P D 1
P6A P 0.43417(15) 0.0964(10) 0.3881(2) 0.0620(17) Uani 0.586(7) 1 d D U P D 1
P6B P 0.4367(2) 0.1965(16) 0.3892(3) 0.064(2) Uani 0.414(7) 1 d D U P D 2
O17B O 0.4274(6) 0.100(2) 0.4216(6) 0.067(4) Uani 0.414(7) 1 d D U P D 2
O16B O 0.4352(7) 0.3678(19) 0.4025(6) 0.082(5) Uani 0.414(7) 1 d D U P D 2
O18B O 0.4176(5) 0.192(3) 0.3463(4) 0.071(4) Uani 0.414(7) 1 d D U P D 2
C15A C 0.3761(2) 0.2758(13) 0.4528(2) 0.037(2) Uani 0.682(11) 1 d G U P D 1
H15A H 0.3882 0.2151 0.4388 0.045 Uiso 0.682(11) 1 calc R U P D 1
C18A C 0.38688(19) 0.2984(13) 0.4936(2) 0.036(2) Uani 0.682(11) 1 d G U P D 1
H18A H 0.4063 0.2532 0.5074 0.043 Uiso 0.682(11) 1 calc R U P D 1
C14A C 0.3692(2) 0.3872(14) 0.51415(19) 0.036(2) Uani 0.682(11) 1 d G U P D 1
C17A C 0.3409(2) 0.4534(13) 0.4940(3) 0.040(2) Uani 0.682(11) 1 d G U P D 1
H17A H 0.3288 0.5141 0.5080 0.048 Uiso 0.682(11) 1 calc R U P D 1
C13A C 0.3301(2) 0.4308(13) 0.4532(3) 0.041(2) Uani 0.682(11) 1 d G U P D 1
H13A H 0.3107 0.4760 0.4395 0.049 Uiso 0.682(11) 1 calc R U P D 1
C16A C 0.3478(2) 0.3420(13) 0.43266(19) 0.039(2) Uani 0.682(11) 1 d G U P D 1
C16B C 0.3484(5) 0.384(3) 0.4343(4) 0.039(2) Uani 0.318(11) 1 d G U P D 2
C13B C 0.3804(4) 0.410(3) 0.4497(5) 0.038(2) Uani 0.318(11) 1 d G U P D 2
H13B H 0.3943 0.4190 0.4323 0.045 Uiso 0.318(11) 1 calc R U P D 2
C15B C 0.3921(4) 0.424(3) 0.4906(5) 0.037(2) Uani 0.318(11) 1 d G U P D 2
H15B H 0.4140 0.4422 0.5011 0.044 Uiso 0.318(11) 1 calc R U P D 2
C14B C 0.3719(5) 0.411(3) 0.5160(4) 0.036(2) Uani 0.318(11) 1 d G U P D 2
C18B C 0.3399(5) 0.385(3) 0.5005(6) 0.039(2) Uani 0.318(11) 1 d G U P D 2
H18B H 0.3260 0.3758 0.5179 0.046 Uiso 0.318(11) 1 calc R U P D 2
C17B C 0.3282(4) 0.371(3) 0.4597(6) 0.040(2) Uani 0.318(11) 1 d G U P D 2
H17B H 0.3063 0.3526 0.4491 0.048 Uiso 0.318(11) 1 calc R U P D 2
O6A O 0.3002(2) 0.3412(13) 0.3671(3) 0.046(3) Uani 0.792(11) 1 d D U P D 1
O5A O 0.3486(2) 0.1903(12) 0.3643(3) 0.047(2) Uani 0.792(11) 1 d D U P D 1
O4A O 0.3483(3) 0.4804(14) 0.3625(3) 0.052(3) Uani 0.792(11) 1 d D U P D 1
P2A P 0.33575(9) 0.3346(8) 0.37949(10) 0.0412(12) Uani 0.792(11) 1 d D U P D 1
P2B P 0.3312(3) 0.415(2) 0.3835(4) 0.032(3) Uani 0.208(11) 1 d D U P D 2
O4B O 0.3487(7) 0.546(3) 0.3677(10) 0.028(5) Uani 0.208(11) 1 d D U P D 2
O6B O 0.2967(5) 0.463(5) 0.3782(11) 0.044(6) Uani 0.208(11) 1 d D U P D 2
O5B O 0.3366(10) 0.261(3) 0.3641(11) 0.038(5) Uani 0.208(11) 1 d D U P D 2
O19 O 0.7546(3) 0.7118(17) 0.6117(4) 0.120(5) Uani 1 1 d D . . . .
H19W H 0.7619 0.7329 0.6363 0.180 Uiso 1 1 d DR U . . .
H19Q H 0.7553 0.6113 0.6114 0.180 Uiso 1 1 d DR U . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 183 55 ' '
2 0.250 0.183 -0.000 255 83 ' '
3 0.500 0.500 -0.000 183 55 ' '
4 0.750 0.683 -0.000 255 83 ' '
5 0.500 0.100 0.250 199 54 ' '
6 1.000 0.600 0.250 199 54 ' '
7 0.250 0.607 0.500 255 83 ' '
8 0.750 0.107 0.500 255 83 ' '
9 0.500 0.500 0.500 183 55 ' '
10 1.000 -0.000 0.500 183 55 ' '
11 0.500 0.900 0.750 199 56 ' '
12 1.000 0.400 0.750 199 56 ' '
_platon_squeeze_details          
;
;


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba2 O7 2.611(7) 3_545 ?
Ba2 O9 2.695(7) 2_646 ?
Ba2 O13 2.781(7) 6_556 ?
Ba2 O1O 2.805(7) 1_545 ?
Ba2 O10 2.855(7) . ?
Ba2 O12 2.905(8) . ?
Ba2 O14 2.908(8) 6_556 ?
Ba2 O8 2.928(7) 2_646 ?
Ba2 O5B 2.94(3) 5_656 ?
Ba2 O6A 2.971(10) 5_656 ?
Ba2 O5A 3.043(10) 5_656 ?
Ba2 P3 3.362(2) 2_646 ?
C7 C8 1.371(10) . ?
C7 N1 1.390(13) . ?
C7 C4A 1.46(2) . ?
C7 C4B 1.46(2) . ?
C8 C9 1.375(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(10) . ?
C9 C14B 1.439(16) . ?
C9 C14A 1.548(10) . ?
C10 C11 1.375(10) . ?
C10 H10 0.9500 . ?
C11 N1 1.385(14) . ?
C11 C19 1.478(10) . ?
C22 C21A 1.359(10) . ?
C22 C21B 1.388(13) . ?
C22 C23B 1.406(13) . ?
C22 C23A 1.418(10) . ?
C22 P3 1.809(6) . ?
C19 C20A 1.385(10) . ?
C19 C20B 1.392(13) . ?
C19 C24B 1.393(13) . ?
C19 C24A 1.396(10) . ?
C23A C24A 1.362(10) . ?
C23A H23A 0.9500 . ?
C21A C20A 1.393(10) . ?
C21A Ba4A 3.382(10) 6_566 ?
C21A H21A 0.9500 . ?
C20A H20A 0.9500 . ?
C24A H24A 0.9500 . ?
C20B C21B 1.376(11) . ?
C20B H20B 0.9500 . ?
C21B Ba4B 3.147(19) 6_566 ?
C21B H21B 0.9500 . ?
C23B C24B 1.370(12) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25 C30 1.375(12) . ?
C25 C26 1.399(9) . ?
C25 P4 1.777(9) . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(9) . ?
C28 C31 1.512(13) . ?
C29 C30 1.446(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.368(11) . ?
C31 N2 1.378(12) . ?
N2 C33 1.368(13) . ?
C33 C34 1.367(11) . ?
C33 C37 1.511(12) . ?
C34 C35 1.377(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(11) . ?
C35 C44B 1.482(19) . ?
C35 C43A 1.487(15) . ?
C36 H36 0.9500 . ?
C37 C42 1.354(11) . ?
C37 C38 1.384(11) . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(11) . ?
C40 P5 1.800(9) . ?
C41 C42 1.373(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O7 P3 1.514(7) . ?
O7 Ba2 2.611(7) 3_455 ?
O7 Ba3A 2.748(8) 2_656 ?
O7 Ba3B 2.815(12) 2_656 ?
O8 P3 1.506(8) . ?
O8 Ba3A 2.557(12) 3_455 ?
O8 Ba3B 2.89(2) 3_455 ?
O8 Ba2 2.928(7) 2_666 ?
O9 P3 1.538(6) . ?
O9 Ba4B 2.521(9) 6_566 ?
O9 Ba3B 2.632(14) 2_656 ?
O9 Ba2 2.695(7) 2_666 ?
O9 Ba4A 2.799(9) 6_566 ?
O9 Ba4C 2.805(12) 6_566 ?
O9 Ba3A 2.836(10) 2_656 ?
O10 P4 1.516(8) . ?
O10 Ba3B 2.800(12) . ?
O10 Ba1B 3.008(11) . ?
O11 P4 1.564(10) . ?
O11 Ba3B 3.208(13) . ?
O12 P4 1.486(9) . ?
O13 P5 1.499(7) . ?
O13 Ba3A 2.773(9) 6 ?
O13 Ba2 2.781(7) 6 ?
O13 Ba3B 2.803(11) 6 ?
O14 P5 1.535(10) . ?
O14 Ba4A 2.598(11) 2_655 ?
O14 Ba1B 2.617(8) 6 ?
O14 Ba1A 2.714(11) 6 ?
O14 Ba2 2.908(8) 6 ?
O14 Ba1C 3.19(2) 6 ?
O15 P5 1.506(10) . ?
O15 Ba4C 2.561(13) 2_645 ?
O15 Ba1C 2.729(9) 6 ?
O15 Ba1A 2.852(11) 6 ?
O15 Ba3B 2.94(2) 6 ?
O15 Ba4B 2.973(18) 2_645 ?
O15 Ba3A 3.178(11) 6 ?
O1A P1A 1.465(17) . ?
O1A Ba1B 3.138(17) . ?
O2A P1A 1.571(19) . ?
O3A P1A 1.468(18) . ?
O1B P1B 1.530(5) . ?
O1B Ba1A 3.25(3) . ?
O2B P1B 1.528(5) . ?
O2B Ba4B 2.66(3) 5_666 ?
O3B P1B 1.46(3) . ?
O3B Ba4B 2.64(3) 5_666 ?
O1O Ba3A 2.771(8) . ?
O1O Ba2 2.805(7) 1_565 ?
O1O Ba3B 2.876(17) . ?
P3 Ba3B 3.309(8) 2_656 ?
P3 Ba2 3.363(2) 2_666 ?
P3 Ba3A 3.383(6) 2_656 ?
P3 Ba4B 3.762(7) 6_566 ?
P4 Ba3A 3.583(6) . ?
P4 Ba3B 3.639(9) . ?
P4 Ba1A 3.739(5) . ?
P5 Ba1A 3.319(4) 6 ?
P5 Ba2 3.438(3) 6 ?
P5 Ba3B 3.446(13) 6 ?
P5 Ba1C 3.518(11) 6 ?
P5 Ba3A 3.557(6) 6 ?
P5 Ba1B 3.573(5) 6 ?
P1A C1A 1.80(2) . ?
P1B C1B 1.85(2) . ?
P1B Ba4B 3.138(19) 5_666 ?
C6A C1A 1.367(16) . ?
C6A C5A 1.374(16) . ?
C6A H6A 0.9500 . ?
C4A C3A 1.377(14) . ?
C4A C5A 1.385(15) . ?
C1A C2A 1.373(15) . ?
C5A H5A 0.9500 . ?
C3A C2A 1.364(14) . ?
C3A H3A 0.9500 . ?
C2A H2A 0.9500 . ?
C3B C2B 1.372(14) . ?
C3B C4B 1.378(14) . ?
C3B H3B 0.9500 . ?
C2B C1B 1.386(14) . ?
C2B H2B 0.9500 . ?
C4B C5B 1.389(15) . ?
C6B C1B 1.381(15) . ?
C6B C5B 1.382(15) . ?
C6B H6B 0.9500 . ?
C5B H5B 0.9500 . ?
Ba4A O14 2.598(11) 2_655 ?
Ba4A O18A 2.730(18) . ?
Ba4A O5A 2.780(10) . ?
Ba4A O9 2.798(9) 6_565 ?
Ba4A O4A 3.267(14) . ?
Ba4A C21A 3.382(10) 6_565 ?
Ba4A P2A 3.602(7) . ?
Ba4A Ba1B 3.614(7) 5_656 ?
Ba4A P6A 3.769(8) . ?
Ba4A Ba2 4.054(3) 5_656 ?
Ba4A Ba3B 4.68(2) 5_666 ?
Ba4B O9 2.521(9) 6_565 ?
Ba4B O3B 2.64(3) 5_666 ?
Ba4B O2B 2.66(3) 5_666 ?
Ba4B O18B 2.68(2) . ?
Ba4B O15 2.973(18) 2_665 ?
Ba4B O5B 2.98(4) . ?
Ba4B O4B 3.07(3) . ?
Ba4B P1B 3.138(19) 5_666 ?
Ba4B C21B 3.147(19) 6_565 ?
Ba4B P2B 3.632(17) . ?
Ba4B P3 3.762(7) 6_565 ?
Ba4B Ba2 4.244(12) 5_656 ?
Ba4C O15 2.561(13) 2_665 ?
Ba4C O9 2.805(12) 6_565 ?
Ba4C Ba1C 3.60(2) 5_666 ?
Ba4C Ba2 4.674(11) 5_656 ?
Ba1B O17A 2.26(2) 5_656 ?
Ba1B O18A 2.283(19) 5_656 ?
Ba1B O5A 2.533(11) 5_656 ?
Ba1B O14 2.617(8) 6_556 ?
Ba1B P6A 2.743(10) 5_656 ?
Ba1B P5 3.573(5) 6_556 ?
Ba1B Ba4A 3.614(7) 5_656 ?
Ba1A O14 2.714(11) 6_556 ?
Ba1A O4B 2.72(3) 5_666 ?
Ba1A O15 2.852(11) 6_556 ?
Ba1A P5 3.319(4) 6_556 ?
Ba1A Ba3A 4.388(8) . ?
Ba1A Ba4B 4.69(2) 5_666 ?
Ba1C O15 2.730(9) 6_556 ?
Ba1C O14 3.19(2) 6_556 ?
Ba1C P5 3.518(11) 6_556 ?
Ba1C Ba4C 3.60(2) 5_666 ?
Ba3B O9 2.632(13) 2_656 ?
Ba3B O13 2.803(11) 6_556 ?
Ba3B O7 2.815(12) 2_656 ?
Ba3B O6A 2.859(14) 5_666 ?
Ba3B O8 2.89(2) 3_545 ?
Ba3B O4A 2.90(2) 5_666 ?
Ba3B O15 2.94(2) 6_556 ?
Ba3B P3 3.309(8) 2_656 ?
Ba3B P5 3.446(13) 6_556 ?
Ba3A O8 2.557(12) 3_545 ?
Ba3A O6B 2.68(4) 5_666 ?
Ba3A O7 2.747(8) 2_656 ?
Ba3A O13 2.773(9) 6_556 ?
Ba3A O9 2.836(10) 2_656 ?
Ba3A O4B 3.18(4) 5_666 ?
Ba3A O15 3.177(11) 6_556 ?
Ba3A P2B 3.375(16) 5_666 ?
Ba3A P3 3.382(6) 2_656 ?
Ba3A P5 3.557(6) 6_556 ?
C47A C43A 1.3900 . ?
C47A C48A 1.3900 . ?
C43A C45A 1.3900 . ?
C45A C44A 1.3900 . ?
C45A H45A 0.9500 . ?
C44A C46A 1.3900 . ?
C44A H44A 0.9500 . ?
C46A C48A 1.3900 . ?
C46A P6A 1.775(13) . ?
C48A H48A 0.9500 . ?
C44B C45B 1.3900 . ?
C44B C48B 1.3901 . ?
C45B C43B 1.3900 . ?
C45B H45B 0.9500 . ?
C43B C46B 1.3900 . ?
C43B H43B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B P6B 1.830(18) . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
O16A P6A 1.529(8) . ?
O17A P6A 1.533(8) . ?
O17A Ba1B 2.26(2) 5_656 ?
O18A P6A 1.510(8) . ?
O18A Ba1B 2.283(19) 5_656 ?
P6A Ba1B 2.743(10) 5_656 ?
P6B O18B 1.521(8) . ?
P6B O17B 1.522(8) . ?
P6B O16B 1.541(8) . ?
C15A C18A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C18A C14A 1.3900 . ?
C18A H18A 0.9500 . ?
C14A C17A 1.3900 . ?
C17A C13A 1.3900 . ?
C17A H17A 0.9500 . ?
C13A C16A 1.3900 . ?
C13A H13A 0.9500 . ?
C16A P2A 1.791(7) . ?
C16B C13B 1.3900 . ?
C16B C17B 1.3900 . ?
C16B P2B 1.761(19) . ?
C13B C15B 1.3900 . ?
C13B H13B 0.9500 . ?
C15B C14B 1.3900 . ?
C15B H15B 0.9500 . ?
C14B C18B 1.3900 . ?
C18B C17B 1.3900 . ?
C18B H18B 0.9500 . ?
C17B H17B 0.9500 . ?
O6A P2A 1.511(9) . ?
O6A Ba3B 2.859(14) 5_666 ?
O6A Ba2 2.970(10) 5_656 ?
O5A P2A 1.500(10) . ?
O5A Ba1B 2.533(11) 5_656 ?
O5A Ba2 3.043(10) 5_656 ?
O4A P2A 1.532(11) . ?
O4A Ba3B 2.90(2) 5_666 ?
P2A Ba3B 3.492(16) 5_666 ?
P2A Ba2 3.555(5) 5_656 ?
P2B O5B 1.524(19) . ?
P2B O4B 1.526(19) . ?
P2B O6B 1.530(18) . ?
P2B Ba3A 3.375(16) 5_666 ?
O4B Ba1A 2.72(3) 5_666 ?
O4B Ba3A 3.18(4) 5_666 ?
O6B Ba3A 2.68(4) 5_666 ?
O5B Ba2 2.94(3) 5_656 ?
O19 H19W 0.8537 . ?
O19 H19Q 0.8601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ba2 O9 119.3(2) 3_545 2_646 ?
O7 Ba2 O13 77.2(2) 3_545 6_556 ?
O9 Ba2 O13 107.0(2) 2_646 6_556 ?
O7 Ba2 O1O 71.5(2) 3_545 1_545 ?
O9 Ba2 O1O 73.84(19) 2_646 1_545 ?
O13 Ba2 O1O 143.4(2) 6_556 1_545 ?
O7 Ba2 O10 100.3(2) 3_545 . ?
O9 Ba2 O10 139.2(2) 2_646 . ?
O13 Ba2 O10 70.8(2) 6_556 . ?
O1O Ba2 O10 132.7(2) 1_545 . ?
O7 Ba2 O12 82.0(2) 3_545 . ?
O9 Ba2 O12 138.5(2) 2_646 . ?
O13 Ba2 O12 112.6(2) 6_556 . ?
O1O Ba2 O12 81.5(2) 1_545 . ?
O10 Ba2 O12 51.2(2) . . ?
O7 Ba2 O14 128.5(2) 3_545 6_556 ?
O9 Ba2 O14 77.3(2) 2_646 6_556 ?
O13 Ba2 O14 51.5(2) 6_556 6_556 ?
O1O Ba2 O14 150.8(2) 1_545 6_556 ?
O10 Ba2 O14 70.2(2) . 6_556 ?
O12 Ba2 O14 119.0(2) . 6_556 ?
O7 Ba2 O8 71.9(2) 3_545 2_646 ?
O9 Ba2 O8 52.50(19) 2_646 2_646 ?
O13 Ba2 O8 75.8(2) 6_556 2_646 ?
O1O Ba2 O8 76.92(19) 1_545 2_646 ?
O10 Ba2 O8 146.6(2) . 2_646 ?
O12 Ba2 O8 150.3(2) . 2_646 ?
O14 Ba2 O8 89.0(2) 6_556 2_646 ?
O7 Ba2 O5B 156.6(7) 3_545 5_656 ?
O9 Ba2 O5B 67.4(7) 2_646 5_656 ?
O13 Ba2 O5B 123.9(7) 6_556 5_656 ?
O1O Ba2 O5B 90.8(7) 1_545 5_656 ?
O14 Ba2 O5B 74.0(7) 6_556 5_656 ?
O8 Ba2 O5B 119.8(7) 2_646 5_656 ?
O7 Ba2 O6A 123.0(2) 3_545 5_656 ?
O9 Ba2 O6A 72.5(2) 2_646 5_656 ?
O13 Ba2 O6A 157.9(2) 6_556 5_656 ?
O1O Ba2 O6A 58.5(2) 1_545 5_656 ?
O10 Ba2 O6A 94.9(2) . 5_656 ?
O12 Ba2 O6A 66.1(3) . 5_656 ?
O14 Ba2 O6A 108.4(2) 6_556 5_656 ?
O8 Ba2 O6A 116.9(2) 2_646 5_656 ?
O7 Ba2 O5A 164.6(2) 3_545 5_656 ?
O9 Ba2 O5A 73.1(2) 2_646 5_656 ?
O13 Ba2 O5A 109.1(2) 6_556 5_656 ?
O1O Ba2 O5A 106.0(2) 1_545 5_656 ?
O10 Ba2 O5A 69.8(3) . 5_656 ?
O12 Ba2 O5A 82.6(3) . 5_656 ?
O14 Ba2 O5A 60.6(2) 6_556 5_656 ?
O8 Ba2 O5A 122.9(2) 2_646 5_656 ?
O6A Ba2 O5A 49.0(3) 5_656 5_656 ?
O7 Ba2 P3 93.86(15) 3_545 2_646 ?
O9 Ba2 P3 26.62(13) 2_646 2_646 ?
O13 Ba2 P3 94.95(16) 6_556 2_646 ?
O1O Ba2 P3 69.29(13) 1_545 2_646 ?
O10 Ba2 P3 156.85(17) . 2_646 ?
O12 Ba2 P3 150.20(18) . 2_646 ?
O14 Ba2 P3 86.65(18) 6_556 2_646 ?
O8 Ba2 P3 26.56(15) 2_646 2_646 ?
O5B Ba2 P3 93.9(7) 5_656 2_646 ?
O6A Ba2 P3 92.6(2) 5_656 2_646 ?
O5A Ba2 P3 99.5(2) 5_656 2_646 ?
C8 C7 N1 120.3(8) . . ?
C8 C7 C4A 121.6(11) . . ?
N1 C7 C4A 118.1(11) . . ?
C8 C7 C4B 117.9(11) . . ?
N1 C7 C4B 121.8(10) . . ?
C7 C8 C9 119.9(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 C14B 121.3(11) . . ?
C8 C9 C14B 117.6(10) . . ?
C10 C9 C14A 119.5(7) . . ?
C8 C9 C14A 120.0(7) . . ?
C9 C10 C11 119.9(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 N1 120.4(8) . . ?
C10 C11 C19 120.8(8) . . ?
N1 C11 C19 118.6(7) . . ?
C11 N1 C7 118.9(8) . . ?
C21B C22 C23B 118.4(6) . . ?
C21A C22 C23A 119.3(5) . . ?
C21A C22 P3 121.1(5) . . ?
C21B C22 P3 119.3(6) . . ?
C23B C22 P3 121.8(6) . . ?
C23A C22 P3 119.6(5) . . ?
C20B C19 C24B 119.0(6) . . ?
C20A C19 C24A 119.1(5) . . ?
C20A C19 C11 120.0(7) . . ?
C20B C19 C11 120.7(8) . . ?
C24B C19 C11 120.0(8) . . ?
C24A C19 C11 120.9(7) . . ?
C24A C23A C22 119.4(6) . . ?
C24A C23A H23A 120.3 . . ?
C22 C23A H23A 120.3 . . ?
C22 C21A C20A 121.3(6) . . ?
C22 C21A Ba4A 107.5(6) . 6_566 ?
C20A C21A Ba4A 118.6(8) . 6_566 ?
C22 C21A H21A 119.3 . . ?
C20A C21A H21A 119.3 . . ?
Ba4A C21A H21A 37.2 6_566 . ?
C19 C20A C21A 119.6(6) . . ?
C19 C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
C23A C24A C19 121.3(6) . . ?
C23A C24A H24A 119.4 . . ?
C19 C24A H24A 119.4 . . ?
C21B C20B C19 120.2(8) . . ?
C21B C20B H20B 119.9 . . ?
C19 C20B H20B 119.9 . . ?
C20B C21B C22 120.6(8) . . ?
C20B C21B Ba4B 122.3(16) . 6_566 ?
C22 C21B Ba4B 108.7(10) . 6_566 ?
C20B C21B H21B 119.7 . . ?
C22 C21B H21B 119.7 . . ?
Ba4B C21B H21B 30.4 6_566 . ?
C24B C23B C22 119.8(8) . . ?
C24B C23B H23B 120.1 . . ?
C22 C23B H23B 120.1 . . ?
C23B C24B C19 120.5(8) . . ?
C23B C24B H24B 119.7 . . ?
C19 C24B H24B 119.7 . . ?
C30 C25 C26 120.2(8) . . ?
C30 C25 P4 118.7(6) . . ?
C26 C25 P4 121.1(7) . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 121.2(7) . . ?
C29 C28 C31 118.4(8) . . ?
C27 C28 C31 120.3(7) . . ?
C28 C29 C30 118.7(9) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 120.0(9) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C36 C31 N2 122.2(9) . . ?
C36 C31 C28 118.5(8) . . ?
N2 C31 C28 119.2(8) . . ?
C33 N2 C31 118.2(9) . . ?
N2 C33 C34 120.6(8) . . ?
N2 C33 C37 119.4(8) . . ?
C34 C33 C37 119.8(8) . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.7(9) . . ?
C36 C35 C44B 119.9(12) . . ?
C34 C35 C44B 118.8(12) . . ?
C36 C35 C43A 118.5(10) . . ?
C34 C35 C43A 120.6(10) . . ?
C35 C36 C31 118.3(8) . . ?
C35 C36 H36 120.8 . . ?
C31 C36 H36 120.8 . . ?
C42 C37 C38 118.5(8) . . ?
C42 C37 C33 121.0(8) . . ?
C38 C37 C33 120.3(8) . . ?
C37 C38 C39 120.4(8) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.2(8) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.0(7) . . ?
C39 C40 P5 118.7(6) . . ?
C41 C40 P5 121.6(7) . . ?
C40 C41 C42 120.6(9) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 121.3(9) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
P3 O7 Ba2 143.5(4) . 3_455 ?
P3 O7 Ba3A 101.1(4) . 2_656 ?
Ba2 O7 Ba3A 108.0(3) 3_455 2_656 ?
P3 O7 Ba3B 94.9(5) . 2_656 ?
Ba2 O7 Ba3B 114.8(5) 3_455 2_656 ?
P3 O8 Ba3A 139.4(5) . 3_455 ?
P3 O8 Ba3B 139.5(5) . 3_455 ?
P3 O8 Ba2 93.0(3) . 2_666 ?
Ba3A O8 Ba2 104.2(3) 3_455 2_666 ?
Ba3B O8 Ba2 103.5(3) 3_455 2_666 ?
P3 O9 Ba4B 134.4(4) . 6_566 ?
P3 O9 Ba3B 101.8(5) . 2_656 ?
P3 O9 Ba2 101.7(3) . 2_666 ?
Ba4B O9 Ba2 108.9(4) 6_566 2_666 ?
Ba3B O9 Ba2 103.8(3) 2_656 2_666 ?
P3 O9 Ba4A 130.4(4) . 6_566 ?
Ba3B O9 Ba4A 118.9(5) 2_656 6_566 ?
Ba2 O9 Ba4A 95.1(2) 2_666 6_566 ?
P3 O9 Ba4C 134.4(4) . 6_566 ?
Ba2 O9 Ba4C 116.4(3) 2_666 6_566 ?
P3 O9 Ba3A 96.8(3) . 2_656 ?
Ba4B O9 Ba3A 108.3(4) 6_566 2_656 ?
Ba2 O9 Ba3A 102.5(2) 2_666 2_656 ?
P4 O10 Ba3B 111.4(5) . . ?
P4 O10 Ba2 98.9(4) . . ?
Ba3B O10 Ba2 100.9(3) . . ?
P4 O10 Ba1B 128.3(4) . . ?
Ba3B O10 Ba1B 115.3(5) . . ?
Ba2 O10 Ba1B 92.9(2) . . ?
P4 O11 Ba3B 92.8(5) . . ?
P4 O12 Ba2 97.7(4) . . ?
P5 O13 Ba3A 109.0(4) . 6 ?
P5 O13 Ba2 102.7(4) . 6 ?
Ba3A O13 Ba2 99.8(3) 6 6 ?
P5 O13 Ba3B 102.2(6) . 6 ?
Ba2 O13 Ba3B 102.7(3) 6 6 ?
P5 O14 Ba4A 151.0(4) . 2_655 ?
P5 O14 Ba1B 116.3(5) . 6 ?
Ba4A O14 Ba1B 87.7(3) 2_655 6 ?
P5 O14 Ba1A 98.9(5) . 6 ?
P5 O14 Ba2 96.4(4) . 6 ?
Ba4A O14 Ba2 94.7(3) 2_655 6 ?
Ba1B O14 Ba2 100.4(2) 6 6 ?
Ba1A O14 Ba2 98.1(3) 6 6 ?
P5 O14 Ba1C 89.1(5) . 6 ?
Ba2 O14 Ba1C 103.9(3) 6 6 ?
P5 O15 Ba4C 163.4(5) . 2_645 ?
P5 O15 Ba1C 108.9(7) . 6 ?
Ba4C O15 Ba1C 85.7(6) 2_645 6 ?
P5 O15 Ba1A 94.1(5) . 6 ?
P5 O15 Ba3B 96.2(5) . 6 ?
P5 O15 Ba4B 158.7(5) . 2_645 ?
Ba1A O15 Ba4B 107.1(4) 6 2_645 ?
P5 O15 Ba3A 91.7(4) . 6 ?
Ba1A O15 Ba3A 93.2(2) 6 6 ?
Ba4B O15 Ba3A 89.9(3) 2_645 6 ?
P1A O1A Ba1B 118.5(10) . . ?
P1B O1B Ba1A 112.5(13) . . ?
P1B O2B Ba4B 93.3(10) . 5_666 ?
P1B O3B Ba4B 95.6(13) . 5_666 ?
Ba3A O1O Ba2 101.4(3) . 1_565 ?
Ba2 O1O Ba3B 95.1(4) 1_565 . ?
O8 P3 O7 113.6(4) . . ?
O8 P3 O9 110.2(4) . . ?
O7 P3 O9 109.0(4) . . ?
O8 P3 C22 110.0(4) . . ?
O7 P3 C22 107.0(4) . . ?
O9 P3 C22 106.7(4) . . ?
O8 P3 Ba3B 128.1(4) . 2_656 ?
O7 P3 Ba3B 57.9(4) . 2_656 ?
O9 P3 Ba3B 51.1(4) . 2_656 ?
C22 P3 Ba3B 121.5(4) . 2_656 ?
O8 P3 Ba2 60.4(3) . 2_666 ?
O7 P3 Ba2 116.4(3) . 2_666 ?
O9 P3 Ba2 51.7(3) . 2_666 ?
C22 P3 Ba2 135.7(3) . 2_666 ?
Ba3B P3 Ba2 77.86(16) 2_656 2_666 ?
O8 P3 Ba3A 126.1(3) . 2_656 ?
O7 P3 Ba3A 52.9(3) . 2_656 ?
O9 P3 Ba3A 56.4(3) . 2_656 ?
C22 P3 Ba3A 123.9(3) . 2_656 ?
Ba2 P3 Ba3A 79.56(12) 2_666 2_656 ?
O8 P3 Ba4B 119.7(4) . 6_566 ?
O7 P3 Ba4B 120.5(4) . 6_566 ?
O9 P3 Ba4B 28.6(3) . 6_566 ?
C22 P3 Ba4B 78.1(3) . 6_566 ?
Ba2 P3 Ba4B 72.89(18) 2_666 6_566 ?
Ba3A P3 Ba4B 74.8(2) 2_656 6_566 ?
O12 P4 O10 112.1(5) . . ?
O12 P4 O11 113.7(6) . . ?
O10 P4 O11 105.5(5) . . ?
O12 P4 C25 108.4(5) . . ?
O10 P4 C25 109.7(4) . . ?
O11 P4 C25 107.3(5) . . ?
O12 P4 Ba2 56.9(3) . . ?
O10 P4 Ba2 55.2(3) . . ?
O11 P4 Ba2 125.4(4) . . ?
C25 P4 Ba2 127.1(3) . . ?
C25 P4 Ba3A 138.6(4) . . ?
Ba2 P4 Ba3A 74.50(12) . . ?
O12 P4 Ba3B 117.3(4) . . ?
O10 P4 Ba3B 45.8(4) . . ?
O11 P4 Ba3B 61.7(4) . . ?
C25 P4 Ba3B 133.6(4) . . ?
Ba2 P4 Ba3B 76.10(15) . . ?
C25 P4 Ba1A 80.3(3) . . ?
Ba2 P4 Ba1A 72.51(14) . . ?
Ba3A P4 Ba1A 73.61(18) . . ?
O13 P5 O15 109.7(5) . . ?
O13 P5 O14 109.2(4) . . ?
O15 P5 O14 110.4(5) . . ?
O13 P5 C40 109.8(4) . . ?
O15 P5 C40 109.5(5) . . ?
O14 P5 C40 108.2(5) . . ?
O13 P5 Ba1A 111.2(3) . 6 ?
O15 P5 Ba1A 59.0(4) . 6 ?
O14 P5 Ba1A 53.9(4) . 6 ?
C40 P5 Ba1A 138.8(3) . 6 ?
O13 P5 Ba2 52.1(3) . 6 ?
O15 P5 Ba2 123.4(3) . 6 ?
O14 P5 Ba2 57.2(3) . 6 ?
C40 P5 Ba2 127.1(3) . 6 ?
Ba1A P5 Ba2 77.93(18) 6 6 ?
O13 P5 Ba3B 52.7(4) . 6 ?
O15 P5 Ba3B 58.0(5) . 6 ?
O14 P5 Ba3B 117.1(3) . 6 ?
C40 P5 Ba3B 134.7(4) . 6 ?
Ba2 P5 Ba3B 78.6(2) 6 6 ?
O13 P5 Ba1C 113.2(3) . 6 ?
O15 P5 Ba1C 47.2(5) . 6 ?
O14 P5 Ba1C 65.0(5) . 6 ?
C40 P5 Ba1C 136.2(3) . 6 ?
Ba2 P5 Ba1C 87.4(3) 6 6 ?
O13 P5 Ba3A 47.5(3) . 6 ?
O15 P5 Ba3A 63.2(4) . 6 ?
O14 P5 Ba3A 116.6(3) . 6 ?
C40 P5 Ba3A 134.4(3) . 6 ?
Ba1A P5 Ba3A 79.24(16) 6 6 ?
Ba2 P5 Ba3A 74.80(15) 6 6 ?
O13 P5 Ba1B 116.4(3) . 6 ?
O15 P5 Ba1B 70.2(4) . 6 ?
O14 P5 Ba1B 41.0(3) . 6 ?
C40 P5 Ba1B 130.8(3) . 6 ?
Ba2 P5 Ba1B 74.61(7) 6 6 ?
Ba3B P5 Ba1B 88.7(2) 6 6 ?
O1A P1A O3A 114.9(10) . . ?
O1A P1A O2A 109.4(9) . . ?
O3A P1A O2A 108.4(9) . . ?
O1A P1A C1A 109.3(10) . . ?
O3A P1A C1A 107.2(11) . . ?
O2A P1A C1A 107.4(10) . . ?
O3B P1B O2B 111.3(11) . . ?
O3B P1B O1B 112.8(11) . . ?
O2B P1B O1B 107.5(12) . . ?
O3B P1B C1B 114.8(14) . . ?
O2B P1B C1B 105.2(12) . . ?
O1B P1B C1B 104.5(14) . . ?
O3B P1B Ba4B 56.8(11) . 5_666 ?
O2B P1B Ba4B 57.6(9) . 5_666 ?
O1B P1B Ba4B 111.4(12) . 5_666 ?
C1B P1B Ba4B 143.4(9) . 5_666 ?
C1A C6A C5A 121(2) . . ?
C1A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C3A C4A C5A 117.9(14) . . ?
C3A C4A C7 121.2(16) . . ?
C5A C4A C7 120.5(15) . . ?
C6A C1A C2A 118(2) . . ?
C6A C1A P1A 121.1(16) . . ?
C2A C1A P1A 120.6(15) . . ?
C6A C5A C4A 121(2) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C2A C3A C4A 121.0(11) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C3A C2A C1A 121.3(14) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C2B C3B C4B 120.9(11) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C3B C2B C1B 119.6(13) . . ?
C3B C2B H2B 120.2 . . ?
C1B C2B H2B 120.2 . . ?
C3B C4B C5B 118.2(13) . . ?
C3B C4B C7 122.5(14) . . ?
C5B C4B C7 119.2(13) . . ?
C1B C6B C5B 117(2) . . ?
C1B C6B H6B 121.3 . . ?
C5B C6B H6B 121.3 . . ?
C6B C1B C2B 121.4(17) . . ?
C6B C1B P1B 115.1(14) . . ?
C2B C1B P1B 123.5(14) . . ?
C6B C5B C4B 122.4(17) . . ?
C6B C5B H5B 118.8 . . ?
C4B C5B H5B 118.8 . . ?
O14 Ba4A O18A 72.8(4) 2_655 . ?
O14 Ba4A O5A 67.9(3) 2_655 . ?
O18A Ba4A O5A 76.0(4) . . ?
O14 Ba4A O9 80.9(2) 2_655 6_565 ?
O18A Ba4A O9 147.0(4) . 6_565 ?
O5A Ba4A O9 75.9(3) . 6_565 ?
O14 Ba4A O4A 111.5(3) 2_655 . ?
O18A Ba4A O4A 106.2(3) . . ?
O5A Ba4A O4A 47.6(3) . . ?
O9 Ba4A O4A 65.3(3) 6_565 . ?
O14 Ba4A C21A 88.2(3) 2_655 6_565 ?
O18A Ba4A C21A 136.4(4) . 6_565 ?
O5A Ba4A C21A 132.8(3) . 6_565 ?
O9 Ba4A C21A 60.1(2) 6_565 6_565 ?
O4A Ba4A C21A 117.4(3) . 6_565 ?
O14 Ba4A P2A 87.33(19) 2_655 . ?
O18A Ba4A P2A 92.9(3) . . ?
O5A Ba4A P2A 22.9(2) . . ?
O9 Ba4A P2A 65.87(18) 6_565 . ?
O4A Ba4A P2A 25.2(2) . . ?
C21A Ba4A P2A 125.8(2) 6_565 . ?
O14 Ba4A Ba1B 46.3(2) 2_655 5_656 ?
O18A Ba4A Ba1B 39.2(4) . 5_656 ?
O5A Ba4A Ba1B 44.3(2) . 5_656 ?
O9 Ba4A Ba1B 107.82(16) 6_565 5_656 ?
O4A Ba4A Ba1B 89.3(2) . 5_656 ?
C21A Ba4A Ba1B 134.2(3) 6_565 5_656 ?
P2A Ba4A Ba1B 66.56(11) . 5_656 ?
O14 Ba4A P6A 86.3(3) 2_655 . ?
O18A Ba4A P6A 19.7(3) . . ?
O5A Ba4A P6A 67.2(2) . . ?
O9 Ba4A P6A 143.06(19) 6_565 . ?
O4A Ba4A P6A 88.1(2) . . ?
C21A Ba4A P6A 154.2(3) 6_565 . ?
P2A Ba4A P6A 79.13(13) . . ?
Ba1B Ba4A P6A 43.56(17) 5_656 . ?
O14 Ba4A Ba2 45.65(18) 2_655 5_656 ?
O18A Ba4A Ba2 105.8(4) . 5_656 ?
O5A Ba4A Ba2 48.6(2) . 5_656 ?
O9 Ba4A Ba2 41.46(14) 6_565 5_656 ?
O4A Ba4A Ba2 72.6(2) . 5_656 ?
C21A Ba4A Ba2 85.33(19) 6_565 5_656 ?
P2A Ba4A Ba2 54.96(9) . 5_656 ?
Ba1B Ba4A Ba2 67.04(10) 5_656 5_656 ?
P6A Ba4A Ba2 108.12(14) . 5_656 ?
O14 Ba4A Ba3B 102.3(3) 2_655 5_666 ?
O18A Ba4A Ba3B 140.6(3) . 5_666 ?
O5A Ba4A Ba3B 66.5(3) . 5_666 ?
O9 Ba4A Ba3B 29.5(2) 6_565 5_666 ?
O4A Ba4A Ba3B 37.8(3) . 5_666 ?
C21A Ba4A Ba3B 81.0(2) 6_565 5_666 ?
P2A Ba4A Ba3B 47.73(16) . 5_666 ?
Ba1B Ba4A Ba3B 109.45(15) 5_656 5_666 ?
P6A Ba4A Ba3B 124.9(2) . 5_666 ?
Ba2 Ba4A Ba3B 56.85(18) 5_656 5_666 ?
O9 Ba4B O3B 139.0(6) 6_565 5_666 ?
O9 Ba4B O2B 144.4(7) 6_565 5_666 ?
O3B Ba4B O2B 55.6(6) 5_666 5_666 ?
O9 Ba4B O18B 140.6(9) 6_565 . ?
O3B Ba4B O18B 77.1(8) 5_666 . ?
O2B Ba4B O18B 61.0(7) 5_666 . ?
O9 Ba4B O15 75.0(3) 6_565 2_665 ?
O3B Ba4B O15 79.9(7) 5_666 2_665 ?
O2B Ba4B O15 78.4(7) 5_666 2_665 ?
O18B Ba4B O15 139.4(8) . 2_665 ?
O9 Ba4B O5B 68.8(8) 6_565 . ?
O3B Ba4B O5B 148.9(9) 5_666 . ?
O2B Ba4B O5B 93.8(8) 5_666 . ?
O18B Ba4B O5B 83.2(9) . . ?
O15 Ba4B O5B 100.8(7) 2_665 . ?
O9 Ba4B O4B 81.3(6) 6_565 . ?
O3B Ba4B O4B 112.0(9) 5_666 . ?
O2B Ba4B O4B 64.6(8) 5_666 . ?
O18B Ba4B O4B 100.8(8) . . ?
O15 Ba4B O4B 58.3(6) 2_665 . ?
O5B Ba4B O4B 48.6(5) . . ?
O9 Ba4B P1B 146.5(6) 6_565 5_666 ?
O3B Ba4B P1B 27.6(6) 5_666 5_666 ?
O2B Ba4B P1B 29.1(2) 5_666 5_666 ?
O18B Ba4B P1B 72.1(6) . 5_666 ?
O15 Ba4B P1B 72.0(5) 2_665 5_666 ?
O5B Ba4B P1B 122.7(8) . 5_666 ?
O4B Ba4B P1B 86.0(7) . 5_666 ?
O9 Ba4B C21B 62.5(3) 6_565 6_565 ?
O3B Ba4B C21B 77.6(6) 5_666 6_565 ?
O2B Ba4B C21B 124.8(7) 5_666 6_565 ?
O18B Ba4B C21B 138.8(7) . 6_565 ?
O15 Ba4B C21B 65.0(6) 2_665 6_565 ?
O5B Ba4B C21B 131.3(9) . 6_565 ?
O4B Ba4B C21B 118.6(9) . 6_565 ?
P1B Ba4B C21B 97.9(5) 5_666 6_565 ?
O9 Ba4B P2B 71.7(3) 6_565 . ?
O3B Ba4B P2B 133.8(8) 5_666 . ?
O2B Ba4B P2B 80.2(5) 5_666 . ?
O18B Ba4B P2B 94.0(5) . . ?
O15 Ba4B P2B 78.6(4) 2_665 . ?
O5B Ba4B P2B 24.2(4) . . ?
O4B Ba4B P2B 24.5(4) . . ?
P1B Ba4B P2B 106.3(5) 5_666 . ?
C21B Ba4B P2B 126.8(5) 6_565 . ?
O9 Ba4B P3 16.99(14) 6_565 6_565 ?
O3B Ba4B P3 123.6(5) 5_666 6_565 ?
O2B Ba4B P3 151.4(7) 5_666 6_565 ?
O18B Ba4B P3 146.6(8) . 6_565 ?
O15 Ba4B P3 73.7(2) 2_665 6_565 ?
O5B Ba4B P3 85.5(8) . 6_565 ?
O4B Ba4B P3 94.9(6) . 6_565 ?
P1B Ba4B P3 138.8(4) 5_666 6_565 ?
C21B Ba4B P3 46.2(3) 6_565 6_565 ?
P2B Ba4B P3 88.2(2) . 6_565 ?
O9 Ba4B Ba2 36.9(2) 6_565 5_656 ?
O3B Ba4B Ba2 165.7(7) 5_666 5_656 ?
O2B Ba4B Ba2 137.6(3) 5_666 5_656 ?
O18B Ba4B Ba2 104.0(7) . 5_656 ?
O15 Ba4B Ba2 106.43(19) 2_665 5_656 ?
O5B Ba4B Ba2 43.8(7) . 5_656 ?
O4B Ba4B Ba2 82.0(5) . 5_656 ?
P1B Ba4B Ba2 166.4(3) 5_666 5_656 ?
C21B Ba4B Ba2 93.3(3) 6_565 5_656 ?
P2B Ba4B Ba2 60.5(3) . 5_656 ?
P3 Ba4B Ba2 49.21(13) 6_565 5_656 ?
O15 Ba4C O9 77.5(3) 2_665 6_565 ?
O15 Ba4C Ba1C 49.1(4) 2_665 5_666 ?
O9 Ba4C Ba1C 106.6(2) 6_565 5_666 ?
O15 Ba4C Ba2 103.5(3) 2_665 5_656 ?
O9 Ba4C Ba2 31.10(18) 6_565 5_656 ?
Ba1C Ba4C Ba2 112.40(13) 5_666 5_656 ?
O17A Ba1B O18A 66.2(4) 5_656 5_656 ?
O17A Ba1B O5A 100.9(6) 5_656 5_656 ?
O18A Ba1B O5A 89.4(6) 5_656 5_656 ?
O17A Ba1B O14 145.7(4) 5_656 6_556 ?
O18A Ba1B O14 80.1(3) 5_656 6_556 ?
O5A Ba1B O14 71.4(3) 5_656 6_556 ?
O17A Ba1B P6A 34.0(2) 5_656 5_656 ?
O18A Ba1B P6A 33.4(2) 5_656 5_656 ?
O5A Ba1B P6A 89.5(4) 5_656 5_656 ?
O14 Ba1B P6A 111.7(3) 6_556 5_656 ?
O17A Ba1B O10 139.9(4) 5_656 . ?
O18A Ba1B O10 150.9(4) 5_656 . ?
O5A Ba1B O10 74.6(3) 5_656 . ?
O14 Ba1B O10 71.8(3) 6_556 . ?
P6A Ba1B O10 161.9(3) 5_656 . ?
O17A Ba1B O1A 85.8(6) 5_656 . ?
O18A Ba1B O1A 80.0(6) 5_656 . ?
O5A Ba1B O1A 164.0(4) 5_656 . ?
O14 Ba1B O1A 94.8(4) 6_556 . ?
P6A Ba1B O1A 88.1(4) 5_656 . ?
O10 Ba1B O1A 109.5(4) . . ?
O17A Ba1B P5 155.5(4) 5_656 6_556 ?
O18A Ba1B P5 92.5(2) 5_656 6_556 ?
O5A Ba1B P5 90.3(2) 5_656 6_556 ?
O14 Ba1B P5 22.7(2) 6_556 6_556 ?
P6A Ba1B P5 125.9(2) 5_656 6_556 ?
O10 Ba1B P5 63.98(18) . 6_556 ?
O1A Ba1B P5 78.4(3) . 6_556 ?
O17A Ba1B Ba4A 103.0(4) 5_656 5_656 ?
O18A Ba1B Ba4A 49.0(4) 5_656 5_656 ?
O5A Ba1B Ba4A 50.1(3) 5_656 5_656 ?
O14 Ba1B Ba4A 45.9(2) 6_556 5_656 ?
P6A Ba1B Ba4A 71.2(2) 5_656 5_656 ?
O10 Ba1B Ba4A 103.50(17) . 5_656 ?
O1A Ba1B Ba4A 114.4(3) . 5_656 ?
P5 Ba1B Ba4A 67.83(10) 6_556 5_656 ?
O17A Ba1B Ba2 145.7(5) 5_656 . ?
O18A Ba1B Ba2 110.0(4) 5_656 . ?
O5A Ba1B Ba2 45.0(2) 5_656 . ?
O14 Ba1B Ba2 42.29(17) 6_556 . ?
P6A Ba1B Ba2 128.6(2) 5_656 . ?
O10 Ba1B Ba2 42.14(15) . . ?
O1A Ba1B Ba2 128.2(4) . . ?
P5 Ba1B Ba2 51.24(7) 6_556 . ?
Ba4A Ba1B Ba2 61.43(7) 5_656 . ?
O14 Ba1A O4B 113.2(8) 6_556 5_666 ?
O14 Ba1A O15 53.2(3) 6_556 6_556 ?
O4B Ba1A O15 63.8(8) 5_666 6_556 ?
O14 Ba1A O1B 76.2(4) 6_556 . ?
O4B Ba1A O1B 92.8(8) 5_666 . ?
O15 Ba1A O1B 60.9(5) 6_556 . ?
O14 Ba1A P5 27.2(2) 6_556 6_556 ?
O4B Ba1A P5 86.5(8) 5_666 6_556 ?
O15 Ba1A P5 26.9(2) 6_556 6_556 ?
O1B Ba1A P5 70.8(4) . 6_556 ?
O14 Ba1A P4 91.8(2) 6_556 . ?
O4B Ba1A P4 73.5(6) 5_666 . ?
O15 Ba1A P4 95.97(19) 6_556 . ?
O1B Ba1A P4 156.8(5) . . ?
P5 Ba1A P4 89.38(11) 6_556 . ?
O14 Ba1A Ba2 42.6(2) 6_556 . ?
O4B Ba1A Ba2 104.0(7) 5_666 . ?
O15 Ba1A Ba2 74.7(2) 6_556 . ?
O1B Ba1A Ba2 118.5(4) . . ?
P5 Ba1A Ba2 52.28(11) 6_556 . ?
P4 Ba1A Ba2 50.43(10) . . ?
O14 Ba1A Ba3A 73.6(2) 6_556 . ?
O4B Ba1A Ba3A 46.0(7) 5_666 . ?
O15 Ba1A Ba3A 46.3(2) 6_556 . ?
O1B Ba1A Ba3A 105.5(5) . . ?
P5 Ba1A Ba3A 52.77(11) 6_556 . ?
P4 Ba1A Ba3A 51.56(11) . . ?
Ba2 Ba1A Ba3A 58.91(13) . . ?
O14 Ba1A Ba4B 89.8(3) 6_556 5_666 ?
O4B Ba1A Ba4B 38.7(7) 5_666 5_666 ?
O15 Ba1A Ba4B 37.4(3) 6_556 5_666 ?
O1B Ba1A Ba4B 56.5(4) . 5_666 ?
P5 Ba1A Ba4B 64.23(17) 6_556 5_666 ?
P4 Ba1A Ba4B 104.5(2) . 5_666 ?
Ba2 Ba1A Ba4B 107.91(9) . 5_666 ?
Ba3A Ba1A Ba4B 57.14(17) . 5_666 ?
O15 Ba1C O14 49.2(4) 6_556 6_556 ?
O15 Ba1C P5 23.9(3) 6_556 6_556 ?
O14 Ba1C P5 25.87(19) 6_556 6_556 ?
O15 Ba1C Ba4C 45.2(3) 6_556 5_666 ?
O14 Ba1C Ba4C 92.8(2) 6_556 5_666 ?
P5 Ba1C Ba4C 68.90(13) 6_556 5_666 ?
O15 Ba1C Ba2 65.8(4) 6_556 . ?
O14 Ba1C Ba2 36.0(2) 6_556 . ?
P5 Ba1C Ba2 45.6(2) 6_556 . ?
Ba4C Ba1C Ba2 108.50(17) 5_666 . ?
O9 Ba3B O10 142.6(9) 2_656 . ?
O9 Ba3B O13 101.8(4) 2_656 6_556 ?
O10 Ba3B O13 71.3(3) . 6_556 ?
O9 Ba3B O7 54.2(2) 2_656 2_656 ?
O10 Ba3B O7 143.3(4) . 2_656 ?
O13 Ba3B O7 72.9(3) 6_556 2_656 ?
O9 Ba3B O6A 75.3(4) 2_656 5_666 ?
O10 Ba3B O6A 100.2(4) . 5_666 ?
O13 Ba3B O6A 162.3(9) 6_556 5_666 ?
O7 Ba3B O6A 116.5(4) 2_656 5_666 ?
O9 Ba3B O1O 73.6(3) 2_656 . ?
O10 Ba3B O1O 136.4(5) . . ?
O13 Ba3B O1O 137.6(7) 6_556 . ?
O7 Ba3B O1O 70.8(4) 2_656 . ?
O6A Ba3B O1O 59.0(3) 5_666 . ?
O9 Ba3B O8 120.1(6) 2_656 3_545 ?
O10 Ba3B O8 95.0(5) . 3_545 ?
O13 Ba3B O8 78.0(4) 6_556 3_545 ?
O7 Ba3B O8 69.7(5) 2_656 3_545 ?
O6A Ba3B O8 118.9(6) 5_666 3_545 ?
O1O Ba3B O8 69.5(5) . 3_545 ?
O9 Ba3B O4A 73.0(5) 2_656 5_666 ?
O10 Ba3B O4A 75.9(5) . 5_666 ?
O13 Ba3B O4A 112.0(7) 6_556 5_666 ?
O7 Ba3B O4A 126.0(6) 2_656 5_666 ?
O6A Ba3B O4A 50.3(4) 5_666 5_666 ?
O1O Ba3B O4A 106.8(4) . 5_666 ?
O8 Ba3B O4A 162.7(4) 3_545 5_666 ?
O9 Ba3B O15 74.0(5) 2_656 6_556 ?
O10 Ba3B O15 73.8(5) . 6_556 ?
O13 Ba3B O15 50.6(3) 6_556 6_556 ?
O7 Ba3B O15 89.6(4) 2_656 6_556 ?
O6A Ba3B O15 112.6(7) 5_666 6_556 ?
O1O Ba3B O15 147.6(5) . 6_556 ?
O8 Ba3B O15 128.5(4) 3_545 6_556 ?
O4A Ba3B O15 63.8(5) 5_666 6_556 ?
O9 Ba3B O11 146.7(4) 2_656 . ?
O10 Ba3B O11 47.6(3) . . ?
O13 Ba3B O11 110.0(4) 6_556 . ?
O7 Ba3B O11 145.4(8) 2_656 . ?
O6A Ba3B O11 71.4(3) 5_666 . ?
O1O Ba3B O11 88.8(4) . . ?
O8 Ba3B O11 77.1(5) 3_545 . ?
O4A Ba3B O11 86.0(4) 5_666 . ?
O15 Ba3B O11 119.5(5) 6_556 . ?
O9 Ba3B P3 27.07(16) 2_656 2_656 ?
O10 Ba3B P3 154.3(6) . 2_656 ?
O13 Ba3B P3 87.6(2) 6_556 2_656 ?
O7 Ba3B P3 27.12(16) 2_656 2_656 ?
O6A Ba3B P3 95.8(3) 5_666 2_656 ?
O1O Ba3B P3 69.3(3) . 2_656 ?
O8 Ba3B P3 94.8(4) 3_545 2_656 ?
O4A Ba3B P3 99.6(5) 5_666 2_656 ?
O15 Ba3B P3 81.4(4) 6_556 2_656 ?
O11 Ba3B P3 158.2(6) . 2_656 ?
O9 Ba3B P5 90.4(4) 2_656 6_556 ?
O10 Ba3B P5 67.7(3) . 6_556 ?
O13 Ba3B P5 25.2(2) 6_556 6_556 ?
O7 Ba3B P5 83.1(3) 2_656 6_556 ?
O6A Ba3B P5 137.4(8) 5_666 6_556 ?
O1O Ba3B P5 153.9(3) . 6_556 ?
O8 Ba3B P5 103.1(3) 3_545 6_556 ?
O4A Ba3B P5 87.3(6) 5_666 6_556 ?
O15 Ba3B P5 25.7(2) 6_556 6_556 ?
O11 Ba3B P5 114.5(3) . 6_556 ?
P3 Ba3B P5 86.9(3) 2_656 6_556 ?
O8 Ba3A O6B 119.3(5) 3_545 5_666 ?
O8 Ba3A O7 75.8(3) 3_545 2_656 ?
O6B Ba3A O7 135.1(9) 5_666 2_656 ?
O8 Ba3A O1O 76.1(3) 3_545 . ?
O6B Ba3A O1O 70.8(8) 5_666 . ?
O7 Ba3A O1O 73.4(2) 2_656 . ?
O8 Ba3A O13 84.5(3) 3_545 6_556 ?
O6B Ba3A O13 143.4(8) 5_666 6_556 ?
O7 Ba3A O13 74.4(2) 2_656 6_556 ?
O1O Ba3A O13 145.5(3) . 6_556 ?
O8 Ba3A O9 125.2(3) 3_545 2_656 ?
O6B Ba3A O9 90.6(8) 5_666 2_656 ?
O7 Ba3A O9 52.8(2) 2_656 2_656 ?
O1O Ba3A O9 72.2(2) . 2_656 ?
O13 Ba3A O9 97.5(3) 6_556 2_656 ?
O8 Ba3A O4B 159.3(7) 3_545 5_666 ?
O6B Ba3A O4B 49.3(6) 5_666 5_666 ?
O7 Ba3A O4B 124.8(7) 2_656 5_666 ?
O1O Ba3A O4B 109.8(5) . 5_666 ?
O13 Ba3A O4B 98.5(5) 6_556 5_666 ?
O9 Ba3A O4B 75.0(6) 2_656 5_666 ?
O8 Ba3A O15 132.5(3) 3_545 6_556 ?
O6B Ba3A O15 104.6(6) 5_666 6_556 ?
O7 Ba3A O15 86.1(3) 2_656 6_556 ?
O1O Ba3A O15 139.7(4) . 6_556 ?
O13 Ba3A O15 48.2(2) 6_556 6_556 ?
O9 Ba3A O15 67.8(3) 2_656 6_556 ?
O4B Ba3A O15 55.3(5) 5_666 6_556 ?
O8 Ba3A P2B 145.5(3) 3_545 5_666 ?
O6B Ba3A P2B 26.2(4) 5_666 5_666 ?
O7 Ba3A P2B 125.2(5) 2_656 5_666 ?
O1O Ba3A P2B 84.1(4) . 5_666 ?
O13 Ba3A P2B 125.2(4) 6_556 5_666 ?
O9 Ba3A P2B 72.9(4) 2_656 5_666 ?
O4B Ba3A P2B 26.7(4) 5_666 5_666 ?
O15 Ba3A P2B 80.0(3) 6_556 5_666 ?
O8 Ba3A P3 99.8(2) 3_545 2_656 ?
O6B Ba3A P3 113.3(9) 5_666 2_656 ?
O7 Ba3A P3 26.06(16) 2_656 2_656 ?
O1O Ba3A P3 69.33(17) . 2_656 ?
O13 Ba3A P3 86.64(19) 6_556 2_656 ?
O9 Ba3A P3 26.85(13) 2_656 2_656 ?
O4B Ba3A P3 100.9(7) 5_666 2_656 ?
O15 Ba3A P3 77.0(2) 6_556 2_656 ?
P2B Ba3A P3 99.2(4) 5_666 2_656 ?
O8 Ba3A P5 107.9(3) 3_545 6_556 ?
O6B Ba3A P5 124.3(6) 5_666 6_556 ?
O7 Ba3A P5 82.00(19) 2_656 6_556 ?
O1O Ba3A P5 153.3(2) . 6_556 ?
O13 Ba3A P5 23.48(16) 6_556 6_556 ?
O9 Ba3A P5 85.0(2) 2_656 6_556 ?
O4B Ba3A P5 76.1(4) 5_666 6_556 ?
O15 Ba3A P5 25.03(18) 6_556 6_556 ?
P2B Ba3A P5 102.5(3) 5_666 6_556 ?
P3 Ba3A P5 84.07(14) 2_656 6_556 ?
O8 Ba3A P4 88.3(3) 3_545 . ?
O6B Ba3A P4 66.4(9) 5_666 . ?
O7 Ba3A P4 157.8(3) 2_656 . ?
O1O Ba3A P4 118.3(2) . . ?
O13 Ba3A P4 88.8(2) 6_556 . ?
O9 Ba3A P4 146.3(3) 2_656 . ?
O4B Ba3A P4 71.3(6) 5_666 . ?
O15 Ba3A P4 93.5(2) 6_556 . ?
P2B Ba3A P4 76.4(4) 5_666 . ?
P3 Ba3A P4 170.2(2) 2_656 . ?
P5 Ba3A P4 88.29(13) 6_556 . ?
C43A C47A C48A 120.0 . . ?
C45A C43A C47A 120.0 . . ?
C45A C43A C35 120.5(11) . . ?
C47A C43A C35 119.4(11) . . ?
C43A C45A C44A 120.0 . . ?
C43A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C44A C46A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C44A H44A 120.0 . . ?
C44A C46A C48A 120.0 . . ?
C44A C46A P6A 118.7(9) . . ?
C48A C46A P6A 121.3(9) . . ?
C46A C48A C47A 120.0 . . ?
C46A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C45B C44B C48B 120.0 . . ?
C45B C44B C35 120.8(15) . . ?
C48B C44B C35 119.0(15) . . ?
C43B C45B C44B 120.0 . . ?
C43B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C43B C45B 120.0 . . ?
C46B C43B H43B 120.0 . . ?
C45B C43B H43B 120.0 . . ?
C43B C46B C47B 120.0 . . ?
C43B C46B P6B 117.8(13) . . ?
C47B C46B P6B 121.7(13) . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C44B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C44B C48B H48B 120.0 . . ?
P6A O17A Ba1B 90.4(8) . 5_656 ?
P6A O18A Ba1B 90.3(8) . 5_656 ?
P6A O18A Ba4A 122.8(10) . . ?
Ba1B O18A Ba4A 91.8(5) 5_656 . ?
O18A P6A O16A 112.4(10) . . ?
O18A P6A O17A 109.3(11) . . ?
O16A P6A O17A 108.9(9) . . ?
O18A P6A C46A 109.4(9) . . ?
O16A P6A C46A 103.6(11) . . ?
O17A P6A C46A 113.1(10) . . ?
O18A P6A Ba1B 56.3(7) . 5_656 ?
O16A P6A Ba1B 113.0(9) . 5_656 ?
O17A P6A Ba1B 55.6(7) . 5_656 ?
C46A P6A Ba1B 143.4(7) . 5_656 ?
O18A P6A Ba4A 37.5(7) . . ?
O16A P6A Ba4A 75.6(8) . . ?
O17A P6A Ba4A 117.3(8) . . ?
C46A P6A Ba4A 126.7(6) . . ?
Ba1B P6A Ba4A 65.21(15) 5_656 . ?
O18B P6B O17B 121.7(16) . . ?
O18B P6B O16B 105.2(12) . . ?
O17B P6B O16B 105.0(12) . . ?
O18B P6B C46B 108.8(13) . . ?
O17B P6B C46B 109.7(13) . . ?
O16B P6B C46B 105.1(14) . . ?
P6B O18B Ba4B 135.4(14) . . ?
C18A C15A C16A 120.0 . . ?
C18A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C18A C15A 120.0 . . ?
C14A C18A H18A 120.0 . . ?
C15A C18A H18A 120.0 . . ?
C18A C14A C17A 120.0 . . ?
C18A C14A C9 119.5(6) . . ?
C17A C14A C9 120.1(6) . . ?
C14A C17A C13A 120.0 . . ?
C14A C17A H17A 120.0 . . ?
C13A C17A H17A 120.0 . . ?
C17A C13A C16A 120.0 . . ?
C17A C13A H13A 120.0 . . ?
C16A C13A H13A 120.0 . . ?
C13A C16A C15A 120.0 . . ?
C13A C16A P2A 118.8(6) . . ?
C15A C16A P2A 120.8(6) . . ?
C13B C16B C17B 120.0 . . ?
C13B C16B P2B 120.8(13) . . ?
C17B C16B P2B 117.2(13) . . ?
C16B C13B C15B 120.0 . . ?
C16B C13B H13B 120.0 . . ?
C15B C13B H13B 120.0 . . ?
C14B C15B C13B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C13B C15B H15B 120.0 . . ?
C18B C14B C15B 120.0 . . ?
C18B C14B C9 118.9(14) . . ?
C15B C14B C9 121.1(14) . . ?
C14B C18B C17B 120.0 . . ?
C14B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
P2A O6A Ba3B 101.6(7) . 5_666 ?
P2A O6A Ba2 99.8(5) . 5_656 ?
Ba3B O6A Ba2 92.0(3) 5_666 5_656 ?
P2A O5A Ba1B 157.3(6) . 5_656 ?
P2A O5A Ba4A 111.0(6) . . ?
Ba1B O5A Ba4A 85.6(3) 5_656 . ?
P2A O5A Ba2 97.1(5) . 5_656 ?
Ba1B O5A Ba2 98.9(3) 5_656 5_656 ?
Ba4A O5A Ba2 88.1(3) . 5_656 ?
P2A O4A Ba3B 99.3(6) . 5_666 ?
P2A O4A Ba4A 89.7(5) . . ?
Ba3B O4A Ba4A 98.5(4) 5_666 . ?
O5A P2A O6A 112.0(6) . . ?
O5A P2A O4A 109.8(6) . . ?
O6A P2A O4A 107.2(6) . . ?
O5A P2A C16A 110.3(5) . . ?
O6A P2A C16A 108.9(5) . . ?
O4A P2A C16A 108.6(6) . . ?
O5A P2A Ba3B 117.2(4) . 5_666 ?
O6A P2A Ba3B 53.3(5) . 5_666 ?
O4A P2A Ba3B 55.1(5) . 5_666 ?
C16A P2A Ba3B 132.5(5) . 5_666 ?
O5A P2A Ba2 58.2(4) . 5_656 ?
O6A P2A Ba2 55.4(4) . 5_656 ?
O4A P2A Ba2 112.8(4) . 5_656 ?
C16A P2A Ba2 138.4(5) . 5_656 ?
Ba3B P2A Ba2 73.0(2) 5_666 5_656 ?
O5A P2A Ba4A 46.1(4) . . ?
O6A P2A Ba4A 115.3(4) . . ?
O4A P2A Ba4A 65.1(5) . . ?
C16A P2A Ba4A 135.3(4) . . ?
Ba3B P2A Ba4A 82.5(3) 5_666 . ?
Ba2 P2A Ba4A 69.00(10) 5_656 . ?
O5B P2B O4B 109.6(16) . . ?
O5B P2B O6B 115(2) . . ?
O4B P2B O6B 108.8(16) . . ?
O5B P2B C16B 103.4(19) . . ?
O4B P2B C16B 109.8(18) . . ?
O6B P2B C16B 109.7(18) . . ?
O5B P2B Ba3A 100.9(17) . 5_666 ?
O4B P2B Ba3A 69.3(14) . 5_666 ?
O6B P2B Ba3A 50.7(14) . 5_666 ?
C16B P2B Ba3A 154.2(13) . 5_666 ?
O5B P2B Ba4B 53.2(14) . . ?
O4B P2B Ba4B 56.8(12) . . ?
O6B P2B Ba4B 124.6(15) . . ?
C16B P2B Ba4B 125.7(10) . . ?
Ba3A P2B Ba4B 76.6(3) 5_666 . ?
P2B O4B Ba1A 153.5(18) . 5_666 ?
P2B O4B Ba4B 98.7(14) . . ?
Ba1A O4B Ba4B 107.8(8) 5_666 . ?
P2B O4B Ba3A 83.9(14) . 5_666 ?
Ba1A O4B Ba3A 95.9(9) 5_666 5_666 ?
Ba4B O4B Ba3A 88.1(10) . 5_666 ?
P2B O6B Ba3A 103.1(16) . 5_666 ?
P2B O5B Ba2 124(2) . 5_656 ?
P2B O5B Ba4B 102.6(16) . . ?
Ba2 O5B Ba4B 91.6(10) 5_656 . ?
H19W O19 H19Q 102.6 . . ?

_refine_diff_density_max         2.127
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.211

_shelxl_version_number           2013-4



