# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1473699'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H9 Ba O10 P3'
_chemical_formula_weight         471.38

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.4610(17)
_cell_length_b                   8.5060(17)
_cell_length_c                   9.3020(19)
_cell_angle_alpha                98.71(3)
_cell_angle_beta                 98.91(3)
_cell_angle_gamma                103.81(3)
_cell_volume                     629.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998

_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_reflns_number            4797
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.793
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2836
_reflns_number_gt                2627
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+1.1587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2836
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0542
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Ba1 Ba 1.26344(2) 0.56009(2) 0.95610(2) 0.00911(7) Uani 1 1 d . . . . .
C1 C 0.6979(4) -0.0796(4) 0.3877(3) 0.0101(6) Uani 1 1 d . . . . .
C2 C 0.6596(4) -0.1863(4) 0.4847(3) 0.0105(6) Uani 1 1 d . . . . .
H2 H 0.602(4) -0.298(5) 0.447(4) 0.013 Uiso 1 1 d . U . . .
C3 C 0.7026(4) -0.1290(4) 0.6383(3) 0.0096(6) Uani 1 1 d . . . . .
C4 C 0.7879(4) 0.0371(4) 0.6945(3) 0.0095(6) Uani 1 1 d . . . . .
H4 H 0.817(4) 0.080(4) 0.797(4) 0.011 Uiso 1 1 d . U . . .
C5 C 0.8234(4) 0.1454(4) 0.5984(3) 0.0092(6) Uani 1 1 d . . . . .
C6 C 0.7775(4) 0.0869(4) 0.4450(3) 0.0119(6) Uani 1 1 d . . . . .
H6 H 0.801(5) 0.162(5) 0.384(4) 0.014 Uiso 1 1 d . U . . .
O1 O 0.4923(3) -0.0798(3) 0.1332(3) 0.0149(5) Uani 1 1 d . . . . .
O2 O 0.5677(3) -0.3394(2) 0.1478(2) 0.0101(4) Uani 1 1 d . . . . .
O3 O 0.7900(3) -0.0910(3) 0.1270(2) 0.0148(5) Uani 1 1 d . . . . .
O4 O 0.5844(3) -0.4451(3) 0.6590(2) 0.0113(4) Uani 1 1 d . . . . .
O5 O 0.4828(3) -0.2352(3) 0.8103(2) 0.0117(4) Uani 1 1 d . . . . .
O6 O 0.7760(3) -0.2579(3) 0.8848(2) 0.0116(4) Uani 1 1 d . . . . .
O7 O 0.9201(3) 0.3991(2) 0.8328(2) 0.0106(4) Uani 1 1 d . . . . .
O8 O 1.1032(3) 0.4050(3) 0.6499(2) 0.0116(4) Uani 1 1 d . . . . .
O9 O 0.8235(3) 0.4576(3) 0.5735(2) 0.0113(4) Uani 1 1 d . . . . .
O1W O 1.1003(4) 0.7647(3) 0.8633(3) 0.0223(6) Uani 1 1 d . . . . .
P1 P 0.63535(10) -0.15584(9) 0.19164(8) 0.00831(16) Uani 1 1 d . . . . .
P2 P 0.63237(9) -0.26958(9) 0.75652(8) 0.00777(15) Uani 1 1 d . . . . .
P3 P 0.91508(9) 0.36418(9) 0.66888(8) 0.00774(16) Uani 1 1 d . . . . .
H1WA H 1.019(7) 0.756(7) 0.863(6) 0.041(17) Uiso 1 1 d . . . . .
H8 H 1.123(7) 0.450(7) 0.576(7) 0.069(19) Uiso 1 1 d . . . . .
H1WB H 1.136(8) 0.872(8) 0.870(7) 0.069(19) Uiso 1 1 d . . . . .
H1 H 0.508(9) 0.008(8) 0.143(8) 0.09(3) Uiso 1 1 d . . . . .
H4A H 0.675(7) -0.484(6) 0.634(6) 0.052(15) Uiso 1 1 d . . . . .
H6A H 0.783(9) -0.172(9) 0.998(9) 0.10(2) Uiso 1 1 d . . . A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1W 2.630(3) . ?
Ba1 O7 2.717(2) 2_767 ?
Ba1 O2 2.757(2) 1_666 ?
Ba1 O2 2.767(2) 2_756 ?
Ba1 O7 2.868(2) . ?
Ba1 O5 2.875(2) 1_665 ?
Ba1 O8 2.916(2) . ?
Ba1 O6 3.131(2) 2_757 ?
Ba1 O1 3.240(3) 1_666 ?
Ba1 P1 3.6295(19) 1_666 ?
Ba1 Ba1 4.3508(10) 2_867 ?
Ba1 Ba1 4.5597(11) 2_767 ?
C1 C2 1.393(4) . ?
C1 C6 1.395(4) . ?
C1 P1 1.790(3) . ?
C2 C3 1.398(4) . ?
C3 C4 1.401(4) . ?
C3 P2 1.804(3) . ?
C4 C5 1.393(4) . ?
C5 C6 1.398(4) . ?
C5 P3 1.810(3) . ?
O1 P1 1.567(2) . ?
O2 P1 1.497(2) . ?
O3 P1 1.542(2) . ?
O4 P2 1.551(2) . ?
O5 P2 1.506(2) . ?
O6 P2 1.539(2) . ?
O7 P3 1.501(2) . ?
O8 P3 1.590(2) . ?
O9 P3 1.520(2) . ?

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
O1W Ba1 O7 77.46(8) . 2_767 ?
O1W Ba1 O2 123.72(8) . 1_666 ?
O7 Ba1 O2 96.12(7) 2_767 1_666 ?
O1W Ba1 O2 140.62(8) . 2_756 ?
O7 Ba1 O2 138.59(6) 2_767 2_756 ?
O2 Ba1 O2 76.08(7) 1_666 2_756 ?
O1W Ba1 O7 67.70(8) . . ?
O7 Ba1 O7 70.57(7) 2_767 . ?
O2 Ba1 O7 161.14(6) 1_666 . ?
O2 Ba1 O7 104.70(7) 2_756 . ?
O1W Ba1 O5 74.76(8) . 1_665 ?
O7 Ba1 O5 137.77(6) 2_767 1_665 ?
O2 Ba1 O5 74.39(7) 1_666 1_665 ?
O2 Ba1 O5 80.04(6) 2_756 1_665 ?
O7 Ba1 O5 124.46(6) . 1_665 ?
O1W Ba1 O8 75.25(8) . . ?
O7 Ba1 O8 120.77(6) 2_767 . ?
O2 Ba1 O8 142.44(7) 1_666 . ?
O2 Ba1 O8 71.52(6) 2_756 . ?
O7 Ba1 O8 50.56(7) . . ?
O5 Ba1 O8 81.69(7) 1_665 . ?
O1W Ba1 O6 141.63(8) . 2_757 ?
O7 Ba1 O6 71.15(6) 2_767 2_757 ?
O2 Ba1 O6 81.79(6) 1_666 2_757 ?
O2 Ba1 O6 67.51(6) 2_756 2_757 ?
O7 Ba1 O6 81.24(6) . 2_757 ?
O5 Ba1 O6 143.51(6) 1_665 2_757 ?
O8 Ba1 O6 102.38(6) . 2_757 ?
O1W Ba1 O1 76.30(8) . 1_666 ?
O7 Ba1 O1 82.98(7) 2_767 1_666 ?
O2 Ba1 O1 47.53(6) 1_666 1_666 ?
O2 Ba1 O1 115.86(6) 2_756 1_666 ?
O7 Ba1 O1 138.83(6) . 1_666 ?
O5 Ba1 O1 59.98(6) 1_665 1_666 ?
O8 Ba1 O1 136.97(6) . 1_666 ?
O6 Ba1 O1 119.88(6) 2_757 1_666 ?
O1W Ba1 P1 101.56(7) . 1_666 ?
O7 Ba1 P1 92.17(5) 2_767 1_666 ?
O2 Ba1 P1 22.16(4) 1_666 1_666 ?
O2 Ba1 P1 93.48(5) 2_756 1_666 ?
O7 Ba1 P1 161.00(5) . 1_666 ?
O5 Ba1 P1 63.55(5) 1_665 1_666 ?
O8 Ba1 P1 144.29(5) . 1_666 ?
O6 Ba1 P1 101.12(5) 2_757 1_666 ?
O1 Ba1 P1 25.57(4) 1_666 1_666 ?
O1W Ba1 Ba1 147.50(7) . 2_867 ?
O7 Ba1 Ba1 122.99(5) 2_767 2_867 ?
O2 Ba1 Ba1 38.12(5) 1_666 2_867 ?
O2 Ba1 Ba1 37.96(5) 2_756 2_867 ?
O7 Ba1 Ba1 139.56(4) . 2_867 ?
O5 Ba1 Ba1 73.71(5) 1_665 2_867 ?
O8 Ba1 Ba1 107.51(5) . 2_867 ?
O6 Ba1 Ba1 70.50(5) 2_757 2_867 ?
O1 Ba1 Ba1 81.34(5) 1_666 2_867 ?
P1 Ba1 Ba1 56.74(2) 1_666 2_867 ?
O1W Ba1 Ba1 68.40(7) . 2_767 ?
O7 Ba1 Ba1 36.38(5) 2_767 2_767 ?
O2 Ba1 Ba1 131.20(5) 1_666 2_767 ?
O2 Ba1 Ba1 127.34(5) 2_756 2_767 ?
O7 Ba1 Ba1 34.19(4) . 2_767 ?
O5 Ba1 Ba1 142.86(4) 1_665 2_767 ?
O8 Ba1 Ba1 84.56(5) . 2_767 ?
O6 Ba1 Ba1 73.24(5) 2_757 2_767 ?
O1 Ba1 Ba1 113.62(5) 1_666 2_767 ?
P1 Ba1 Ba1 128.12(2) 1_666 2_767 ?
Ba1 Ba1 Ba1 143.436(14) 2_867 2_767 ?
C2 C1 C6 119.4(3) . . ?
C2 C1 P1 119.5(2) . . ?
C6 C1 P1 121.0(2) . . ?
C1 C2 C3 120.8(3) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 P2 118.2(2) . . ?
C4 C3 P2 122.4(2) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 P3 120.9(2) . . ?
C6 C5 P3 119.3(2) . . ?
C1 C6 C5 120.5(3) . . ?
P1 O1 Ba1 91.23(11) . 1_444 ?
P1 O2 Ba1 113.80(11) . 1_444 ?
P1 O2 Ba1 126.17(12) . 2_756 ?
Ba1 O2 Ba1 103.92(7) 1_444 2_756 ?
P2 O5 Ba1 126.96(11) . 1_445 ?
P2 O6 Ba1 115.62(11) . 2_757 ?
P3 O7 Ba1 144.59(12) . 2_767 ?
P3 O7 Ba1 103.40(11) . . ?
Ba1 O7 Ba1 109.43(7) 2_767 . ?
P3 O8 Ba1 98.95(11) . . ?
O2 P1 O3 112.41(13) . . ?
O2 P1 O1 106.64(13) . . ?
O3 P1 O1 110.37(13) . . ?
O2 P1 C1 114.43(13) . . ?
O3 P1 C1 105.38(14) . . ?
O1 P1 C1 107.54(14) . . ?
O2 P1 Ba1 44.04(8) . 1_444 ?
O3 P1 Ba1 120.61(9) . 1_444 ?
O1 P1 Ba1 63.20(10) . 1_444 ?
C1 P1 Ba1 133.65(11) . 1_444 ?
O5 P2 O6 112.51(13) . . ?
O5 P2 O4 109.85(13) . . ?
O6 P2 O4 108.40(13) . . ?
O5 P2 C3 110.16(13) . . ?
O6 P2 C3 109.68(13) . . ?
O4 P2 C3 106.01(13) . . ?
O7 P3 O9 117.61(13) . . ?
O7 P3 O8 106.10(12) . . ?
O9 P3 O8 108.64(12) . . ?
O7 P3 C5 108.57(13) . . ?
O9 P3 C5 107.95(13) . . ?
O8 P3 C5 107.58(13) . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.134


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1487535'
_audit_update_record             
;
2017-04-28 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H70 Ba3 O29 P6, H2 O'
_chemical_formula_sum            'C30 H72 Ba3 O30 P6'
_chemical_formula_weight         1510.69
_chemical_melting_point          ?
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'
Ba Ba -0.3244 2.2819 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.616(2)
_cell_length_b                   15.242(3)
_cell_length_c                   17.613(4)
_cell_angle_alpha                67.65(3)
_cell_angle_beta                 82.28(3)
_cell_angle_gamma                82.80(3)
_cell_volume                     2848.6(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    842
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23197
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.732
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10159
_reflns_number_total             13391
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12932
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+35.9180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B), O23(H23D,
 H23E), O24(H24D,H24E), O25A(H25A,H25B), O26(H26D,H26E), O27(H27D,H27E),
 O28(H28A,H28B), O30(H30D,H30E), O29(H29D,H29E)
3.b Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C22(H22), C25(H25), C28(H28)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C17(H17), C19(H19), C21(H21)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.26896(4) -0.31426(3) 1.20638(3) 0.01922(10) Uani 1 1 d . . . . .
Ba2 Ba 0.10708(4) 0.20622(3) 0.84713(3) 0.02186(11) Uani 1 1 d . . . . .
Ba3 Ba 0.62168(4) -0.37249(3) 1.30599(3) 0.02189(11) Uani 1 1 d . . . . .
C1 C -0.0090(6) 0.5186(5) 0.6341(4) 0.0204(15) Uani 1 1 d . . . . .
C2 C 0.0795(6) 0.5594(5) 0.5737(4) 0.0194(14) Uani 1 1 d . . . . .
H2 H 0.1584 0.5410 0.5854 0.023 Uiso 1 1 calc R . . . .
C3 C 0.0555(6) 0.6263(5) 0.4969(4) 0.0169(14) Uani 1 1 d . . . . .
C4 C -0.0600(6) 0.6506(5) 0.4799(5) 0.0194(14) Uani 1 1 d . . . . .
H4 H -0.0774 0.6951 0.4271 0.023 Uiso 1 1 calc R . . . .
C5 C -0.1507(6) 0.6114(5) 0.5383(4) 0.0186(14) Uani 1 1 d . . . . .
C6 C -0.1237(6) 0.5472(5) 0.6161(4) 0.0195(14) Uani 1 1 d . . . . .
H6 H -0.1851 0.5225 0.6576 0.023 Uiso 1 1 calc R . . . .
C7 C -0.0321(8) 0.5694(6) 0.8049(6) 0.039(2) Uani 1 1 d . . . . .
H7 H -0.1084 0.5419 0.8121 0.047 Uiso 1 1 calc R . . . .
C8 C -0.0002(13) 0.5627(9) 0.8868(7) 0.069(4) Uani 1 1 d . . . . .
H8A H 0.0017 0.4961 0.9250 0.104 Uiso 1 1 calc GR . . . .
H8B H -0.0582 0.6012 0.9091 0.104 Uiso 1 1 calc GR . . . .
H8C H 0.0768 0.5862 0.8797 0.104 Uiso 1 1 calc GR . . . .
C9 C -0.0390(13) 0.6700(8) 0.7461(8) 0.073(4) Uani 1 1 d . . . . .
H9A H 0.0350 0.6972 0.7413 0.109 Uiso 1 1 calc GR . . . .
H9B H -0.1023 0.7067 0.7665 0.109 Uiso 1 1 calc GR . . . .
H9C H -0.0541 0.6723 0.6920 0.109 Uiso 1 1 calc GR . . . .
C10 C 0.1757(8) 0.7986(7) 0.5131(6) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.1796 0.7331 0.5565 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2915(10) 0.8394(10) 0.5004(8) 0.069(4) Uani 1 1 d . . . . .
H11A H 0.3535 0.7960 0.4874 0.104 Uiso 1 1 calc GR . . . .
H11B H 0.3059 0.8473 0.5509 0.104 Uiso 1 1 calc GR . . . .
H11C H 0.2904 0.9013 0.4548 0.104 Uiso 1 1 calc GR . . . .
C12 C 0.0775(10) 0.8583(9) 0.5386(7) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.0691 0.9210 0.4943 0.092 Uiso 1 1 calc GR . . . .
H12B H 0.0941 0.8659 0.5887 0.092 Uiso 1 1 calc GR . . . .
H12C H 0.0050 0.8271 0.5494 0.092 Uiso 1 1 calc GR . . . .
C13 C -0.2859(8) 0.8267(6) 0.4990(6) 0.036(2) Uani 1 1 d . . . . .
H13 H -0.2481 0.7931 0.5514 0.043 Uiso 1 1 calc R . . . .
C14 C -0.2086(11) 0.9002(7) 0.4388(7) 0.057(3) Uani 1 1 d . . . . .
H14A H -0.1317 0.8693 0.4295 0.085 Uiso 1 1 calc GR . . . .
H14B H -0.2002 0.9485 0.4613 0.085 Uiso 1 1 calc GR . . . .
H14C H -0.2437 0.9305 0.3864 0.085 Uiso 1 1 calc GR . . . .
C15 C -0.4046(9) 0.8690(8) 0.5174(8) 0.057(3) Uani 1 1 d . . . . .
H15A H -0.4429 0.8994 0.4663 0.085 Uiso 1 1 calc GR . . . .
H15B H -0.3975 0.9166 0.5410 0.085 Uiso 1 1 calc GR . . . .
H15C H -0.4511 0.8187 0.5569 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.3994(7) 0.0316(5) 1.1062(5) 0.0238(16) Uani 1 1 d . . . . .
C17 C 0.5137(6) 0.0187(5) 1.1286(4) 0.0224(15) Uani 1 1 d . . . . .
H17 H 0.5345 -0.0329 1.1770 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5964(6) 0.0802(5) 1.0812(4) 0.0217(15) Uani 1 1 d . . . . .
C19 C 0.5651(6) 0.1564(6) 1.0120(4) 0.0236(16) Uani 1 1 d . . . . .
H19 H 0.6212 0.1997 0.9802 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4524(6) 0.1709(5) 0.9879(4) 0.0187(14) Uani 1 1 d . . . . .
C21 C 0.3708(6) 0.1076(5) 1.0350(5) 0.0225(16) Uani 1 1 d . . . . .
H21 H 0.2944 0.1163 1.0184 0.027 Uiso 1 1 calc R . . . .
C22 C 0.2101(10) 0.0704(7) 1.2516(6) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.2148 0.1176 1.1935 0.054 Uiso 1 1 calc R . . A .
C23 C 0.0856(11) 0.0563(9) 1.2821(9) 0.077(4) Uani 1 1 d . . . . .
H23A H 0.0498 0.0335 1.2464 0.116 Uiso 1 1 calc GR . . . .
H23B H 0.0447 0.1169 1.2813 0.116 Uiso 1 1 calc GR . . . .
H23C H 0.0802 0.0093 1.3386 0.116 Uiso 1 1 calc GR . . . .
C24 C 0.2714(15) 0.1052(11) 1.3025(11) 0.104(6) Uani 1 1 d . U . B 2
H24A H 0.2705 0.0580 1.3589 0.156 Uiso 1 1 calc GR . . B 2
H24B H 0.2319 0.1656 1.3032 0.156 Uiso 1 1 calc GR . . B 2
H24C H 0.3523 0.1148 1.2788 0.156 Uiso 1 1 calc GR . . B 2
C25 C 0.6771(9) 0.1603(9) 1.2110(7) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.6350 0.2019 1.1623 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7736(14) 0.2085(12) 1.2191(11) 0.105(6) Uani 1 1 d . U . . .
H26A H 0.8117 0.1686 1.2687 0.157 Uiso 1 1 calc GR . . . .
H26B H 0.7435 0.2695 1.2235 0.157 Uiso 1 1 calc GR . . . .
H26C H 0.8302 0.2196 1.1705 0.157 Uiso 1 1 calc GR . . . .
C27 C 0.5939(16) 0.1351(13) 1.2887(11) 0.117(6) Uani 1 1 d . U . . .
H27A H 0.5328 0.0990 1.2841 0.175 Uiso 1 1 calc GR . . . .
H27B H 0.5584 0.1936 1.2959 0.175 Uiso 1 1 calc GR . . . .
H27C H 0.6366 0.0964 1.3363 0.175 Uiso 1 1 calc GR . . . .
C28 C 0.3914(9) 0.3836(7) 0.9942(6) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.4774 0.3780 0.9792 0.048 Uiso 1 1 calc R . . . .
C29 C 0.3655(12) 0.3309(9) 1.0860(7) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.2819 0.3402 1.1015 0.098 Uiso 1 1 calc GR . . . .
H29B H 0.4097 0.3556 1.1161 0.098 Uiso 1 1 calc GR . . . .
H29C H 0.3880 0.2629 1.0998 0.098 Uiso 1 1 calc GR . . . .
C30 C 0.3488(12) 0.4866(8) 0.9689(8) 0.066(3) Uani 1 1 d . . . . .
H30A H 0.3687 0.5190 0.9096 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.3857 0.5159 0.9993 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.2640 0.4924 0.9813 0.099 Uiso 1 1 calc GR . . . .
O1 O 0.0592(4) 0.5145(4) 0.7745(3) 0.0216(11) Uani 1 1 d . . . . .
O2 O 0.1455(4) 0.3874(4) 0.7260(3) 0.0228(11) Uani 1 1 d . . . . .
O3 O -0.0656(4) 0.3839(4) 0.7843(3) 0.0257(12) Uani 1 1 d . . . . .
O4 O 0.1472(4) 0.7124(4) 0.3390(3) 0.0245(11) Uani 1 1 d . . . . .
O5 O 0.1503(5) 0.7930(4) 0.4363(3) 0.0261(12) Uani 1 1 d . . . . .
O6 O 0.2852(4) 0.6449(4) 0.4515(3) 0.0274(12) Uani 1 1 d . . . . .
O7 O -0.3790(4) 0.6264(4) 0.5889(3) 0.0229(11) Uani 1 1 d . . . . .
O8 O -0.2981(4) 0.7594(4) 0.4613(3) 0.0219(11) Uani 1 1 d . . . . .
O9 O -0.3230(5) 0.6076(4) 0.4507(3) 0.0260(12) Uani 1 1 d . . . . .
O10 O 0.3376(4) -0.1452(4) 1.1975(3) 0.0254(12) Uani 1 1 d . . . . .
O11 O 0.2724(5) -0.0195(4) 1.2528(4) 0.0333(13) Uani 1 1 d . . . . .
O12 O 0.1788(5) -0.0177(4) 1.1314(4) 0.0290(13) Uani 1 1 d . . . . .
O13 O 0.7207(5) 0.0710(4) 1.2027(3) 0.0327(13) Uani 1 1 d . . . . .
O14 O 0.8112(4) 0.1397(4) 1.0563(3) 0.0255(12) Uani 1 1 d . . . . .
O15 O 0.7872(5) -0.0378(4) 1.1316(4) 0.0409(16) Uani 1 1 d . . . . .
O16 O 0.3159(4) 0.2541(4) 0.8614(3) 0.0254(12) Uani 1 1 d . . . . .
O17 O 0.5060(4) 0.3242(4) 0.8498(3) 0.0249(12) Uani 1 1 d . . . . .
O18 O 0.3333(4) 0.3423(4) 0.9497(3) 0.0254(12) Uani 1 1 d . . . . .
O19 O 0.4576(5) -0.2381(4) 1.3314(4) 0.0361(14) Uani 1 1 d . . . . .
H19A H 0.4174 -0.2031 1.2890 0.043 Uiso 1 1 d R . . . .
H19B H 0.4072 -0.2644 1.3751 0.043 Uiso 1 1 d R . . . .
O20 O 0.7196(5) -0.1981(4) 1.2850(3) 0.0291(12) Uani 1 1 d . . . . .
H20A H 0.7132 -0.1355 1.2562 0.035 Uiso 1 1 d R . . . .
H20B H 0.7105 -0.2068 1.3386 0.035 Uiso 1 1 d R . . . .
O21 O 0.0115(6) 0.1507(5) 0.7399(4) 0.0452(17) Uani 1 1 d . . . . .
H21A H -0.0388 0.1949 0.7089 0.054 Uiso 1 1 d R . . . .
H21B H -0.0289 0.1012 0.7717 0.054 Uiso 1 1 d R . . . .
O22 O 0.0780(5) 0.3154(5) 0.9551(4) 0.0407(15) Uani 1 1 d . . . . .
H22A H 0.0607 0.3746 0.9201 0.049 Uiso 1 1 d R . . . .
H22B H 0.1474 0.3169 0.9715 0.049 Uiso 1 1 d R . . . .
O23 O 0.6892(6) -0.5259(7) 1.2427(6) 0.079(3) Uani 1 1 d . . . . .
H23D H 0.7674 -0.5249 1.2340 0.095 Uiso 1 1 d R . . . .
H23E H 0.6746 -0.5620 1.2147 0.095 Uiso 1 1 d R . . . .
O24 O 0.6079(5) -0.5721(4) 1.4073(4) 0.0379(15) Uani 1 1 d . . . . .
H24D H 0.6445 -0.6051 1.4523 0.045 Uiso 1 1 d R . . . .
H24E H 0.5382 -0.5944 1.4158 0.045 Uiso 1 1 d R . . . .
O25A O 0.3202(9) -0.4916(6) 1.1903(6) 0.084(3) Uani 1 1 d . . . C 1
H25A H 0.3261 -0.5208 1.2453 0.101 Uiso 1 1 d R . . C 1
H25B H 0.3975 -0.4952 1.1729 0.101 Uiso 1 1 d R . . C 1
O26 O 0.3905(4) -0.4311(4) 1.3414(3) 0.0277(12) Uani 1 1 d . . . . .
H26D H 0.3638 -0.4133 1.3836 0.033 Uiso 1 1 d R . . . .
H26E H 0.3896 -0.4938 1.3587 0.033 Uiso 1 1 d R . . . .
O27 O 0.2151(6) -0.3356(4) 1.0538(4) 0.0416(15) Uani 1 1 d . . . . .
H27D H 0.2160 -0.2804 1.0099 0.050 Uiso 1 1 d R . . . .
H27E H 0.1403 -0.3488 1.0658 0.050 Uiso 1 1 d R . . . .
O28 O 0.1243(5) -0.1662(4) 1.1027(3) 0.0288(12) Uani 1 1 d . . . . .
H28A H 0.1356 -0.1178 1.1160 0.035 Uiso 1 1 d R . . . .
H28B H 0.1467 -0.1539 1.0494 0.035 Uiso 1 1 d R . . . .
O30 O 0.0548(5) 0.1289(4) 1.0281(4) 0.0417(16) Uani 1 1 d . . . . .
H30D H -0.0204 0.1211 1.0466 0.050 Uiso 1 1 d R . . . .
H30E H 0.0961 0.0775 1.0599 0.050 Uiso 1 1 d R . . . .
P1 P 0.03126(15) 0.44244(13) 0.73390(11) 0.0177(4) Uani 1 1 d . . . . .
P2 P 0.16890(16) 0.69268(14) 0.42531(12) 0.0202(4) Uani 1 1 d . . . . .
P3 P -0.29916(15) 0.64716(13) 0.51130(11) 0.0182(4) Uani 1 1 d . . . . .
P4 P 0.29009(17) -0.04435(14) 1.17221(12) 0.0233(4) Uani 1 1 d . . . . .
P5 P 0.74085(16) 0.06185(14) 1.11492(12) 0.0226(4) Uani 1 1 d . . . . .
P6 P 0.40480(15) 0.27587(13) 0.90450(11) 0.0184(4) Uani 1 1 d . . . . .
O29 O 0.4881(8) -0.6217(7) 1.2566(6) 0.084(3) Uani 1 1 d . . . D 1
H29D H 0.4404 -0.6582 1.3009 0.101 Uiso 1 1 d R . . D 1
H29E H 0.5075 -0.5816 1.2807 0.101 Uiso 1 1 d R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Ba2 4.5608(14) 2_557 ?
Ba1 O3 2.669(5) 2_557 ?
Ba1 O4 2.704(5) 1_546 ?
Ba1 O10 2.734(5) . ?
Ba1 O17 2.675(5) 2_657 ?
Ba1 O25A 2.806(8) . ?
Ba1 H25A 2.9627 . ?
Ba1 O26 2.806(5) . ?
Ba1 O27 2.982(6) . ?
Ba1 O28 2.826(6) . ?
Ba2 Ba1 4.5608(14) 2_557 ?
Ba2 Ba3 4.2596(18) 2_657 ?
Ba2 O2 2.819(5) . ?
Ba2 O3 3.088(5) . ?
Ba2 O15 2.616(6) 2_657 ?
Ba2 O16 2.689(5) . ?
Ba2 O20 2.896(6) 2_657 ?
Ba2 O21 2.744(6) . ?
Ba2 O22 2.932(6) . ?
Ba2 O28 2.782(5) 2_557 ?
Ba2 O30 2.953(6) . ?
Ba3 Ba2 4.2596(18) 2_657 ?
Ba3 O2 2.687(5) 2_657 ?
Ba3 O9 2.608(5) 1_646 ?
Ba3 O16 2.861(5) 2_657 ?
Ba3 O17 3.090(5) 2_657 ?
Ba3 O19 2.742(6) . ?
Ba3 O20 2.897(6) . ?
Ba3 O23 2.934(8) . ?
Ba3 O24 2.895(6) . ?
Ba3 O26 2.851(5) . ?
Ba3 P6 3.471(2) 2_657 ?
C1 C2 1.392(9) . ?
C1 C6 1.389(9) . ?
C1 P1 1.786(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(9) . ?
C3 C4 1.388(9) . ?
C3 P2 1.807(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(10) . ?
C5 C6 1.397(10) . ?
C5 P3 1.813(7) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.499(14) . ?
C7 C9 1.488(14) . ?
C7 O1 1.442(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.507(14) . ?
C10 C12 1.498(14) . ?
C10 O5 1.458(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.510(13) . ?
C13 C15 1.496(13) . ?
C13 O8 1.447(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.404(10) . ?
C16 C21 1.392(11) . ?
C16 P4 1.803(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(10) . ?
C18 C19 1.380(10) . ?
C18 P5 1.808(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(10) . ?
C20 C21 1.388(9) . ?
C20 P6 1.798(7) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.486(15) . ?
C22 C24 1.490(16) . ?
C22 O11 1.460(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.464(17) . ?
C25 C27 1.514(18) . ?
C25 O13 1.445(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.514(14) . ?
C28 C30 1.496(14) . ?
C28 O18 1.446(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 P1 1.604(5) . ?
O2 Ba3 2.687(5) 2_657 ?
O2 P1 1.497(5) . ?
O3 Ba1 2.669(5) 2_557 ?
O3 P1 1.494(5) . ?
O4 Ba1 2.704(5) 1_564 ?
O4 P2 1.484(5) . ?
O5 P2 1.597(6) . ?
O6 P2 1.495(5) . ?
O7 P3 1.494(5) . ?
O8 P3 1.600(5) . ?
O9 Ba3 2.608(5) 1_464 ?
O9 P3 1.480(5) . ?
O10 P4 1.483(5) . ?
O11 P4 1.585(6) . ?
O12 P4 1.500(5) . ?
O13 P5 1.588(6) . ?
O14 P5 1.492(5) . ?
O15 Ba2 2.616(6) 2_657 ?
O15 P5 1.477(6) . ?
O16 Ba3 2.861(5) 2_657 ?
O16 P6 1.496(5) . ?
O17 Ba1 2.675(5) 2_657 ?
O17 Ba3 3.090(5) 2_657 ?
O17 P6 1.492(5) . ?
O18 P6 1.604(6) . ?
O19 H19A 0.8873 . ?
O19 H19B 0.8943 . ?
O20 Ba2 2.896(6) 2_657 ?
O20 H20A 0.8933 . ?
O20 H20B 0.8946 . ?
O21 H21A 0.8943 . ?
O21 H21B 0.8945 . ?
O22 H22A 0.8952 . ?
O22 H22B 0.8972 . ?
O23 H23D 0.9015 . ?
O23 H23E 0.9101 . ?
O24 H24D 0.8912 . ?
O24 H24E 0.8894 . ?
O25A H25A 0.9078 . ?
O25A H25B 0.9108 . ?
O26 H26D 0.8893 . ?
O26 H26E 0.8874 . ?
O27 H27D 0.8999 . ?
O27 H27E 0.8959 . ?
O28 Ba2 2.782(5) 2_557 ?
O28 H28A 0.8833 . ?
O28 H28B 0.8926 . ?
O30 H30D 0.8956 . ?
O30 H30E 0.8958 . ?
P6 Ba3 3.471(2) 2_657 ?
O29 H29D 0.9260 . ?
O29 H29E 0.9288 . ?

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
Ba2 Ba1 H25A 115.4 2_557 . ?
O3 Ba1 Ba2 40.94(12) 2_557 2_557 ?
O3 Ba1 O4 76.63(16) 2_557 1_546 ?
O3 Ba1 O10 135.69(16) 2_557 . ?
O3 Ba1 O17 143.20(17) 2_557 2_657 ?
O3 Ba1 O25A 73.0(2) 2_557 . ?
O3 Ba1 H25A 74.9 2_557 . ?
O3 Ba1 O26 109.59(16) 2_557 . ?
O3 Ba1 O27 64.17(17) 2_557 . ?
O3 Ba1 O28 72.63(16) 2_557 . ?
O4 Ba1 Ba2 69.82(11) 1_546 2_557 ?
O4 Ba1 O10 76.84(17) 1_546 . ?
O4 Ba1 O25A 124.5(2) 1_546 . ?
O4 Ba1 H25A 109.2 1_546 . ?
O4 Ba1 O26 74.71(16) 1_546 . ?
O4 Ba1 O27 136.93(17) 1_546 . ?
O4 Ba1 O28 89.37(16) 1_546 . ?
O10 Ba1 Ba2 96.31(11) . 2_557 ?
O10 Ba1 O25A 150.6(2) . . ?
O10 Ba1 H25A 148.0 . . ?
O10 Ba1 O26 96.70(16) . . ?
O10 Ba1 O27 119.71(17) . . ?
O10 Ba1 O28 72.24(15) . . ?
O17 Ba1 Ba2 148.75(11) 2_657 2_557 ?
O17 Ba1 O4 135.83(16) 2_657 1_546 ?
O17 Ba1 O10 77.71(16) 2_657 . ?
O17 Ba1 O25A 72.9(2) 2_657 . ?
O17 Ba1 H25A 77.0 2_657 . ?
O17 Ba1 O26 73.13(16) 2_657 . ?
O17 Ba1 O27 87.18(17) 2_657 . ?
O17 Ba1 O28 116.05(16) 2_657 . ?
O25A Ba1 Ba2 109.6(2) . 2_557 ?
O25A Ba1 H25A 17.8 . . ?
O25A Ba1 O27 61.0(2) . . ?
O25A Ba1 O28 122.8(3) . . ?
O26 Ba1 Ba2 138.07(11) . 2_557 ?
O26 Ba1 O25A 73.4(3) . . ?
O26 Ba1 H25A 57.2 . . ?
O26 Ba1 O27 133.89(17) . . ?
O26 Ba1 O28 162.53(17) . . ?
O27 Ba1 Ba2 69.01(13) . 2_557 ?
O27 Ba1 H25A 78.1 . . ?
O28 Ba1 Ba2 35.26(11) . 2_557 ?
O28 Ba1 H25A 137.4 . . ?
O28 Ba1 O27 63.22(17) . . ?
Ba3 Ba2 Ba1 118.26(3) 2_657 2_557 ?
O2 Ba2 Ba1 80.79(10) . 2_557 ?
O2 Ba2 Ba3 38.20(10) . 2_657 ?
O2 Ba2 O3 50.40(14) . . ?
O2 Ba2 O20 67.30(16) . 2_657 ?
O2 Ba2 O22 81.48(17) . . ?
O2 Ba2 O30 135.42(17) . . ?
O3 Ba2 Ba1 34.50(9) . 2_557 ?
O3 Ba2 Ba3 88.38(10) . 2_657 ?
O15 Ba2 Ba1 129.00(13) 2_657 2_557 ?
O15 Ba2 Ba3 98.06(15) 2_657 2_657 ?
O15 Ba2 O2 131.78(19) 2_657 . ?
O15 Ba2 O3 159.91(17) 2_657 . ?
O15 Ba2 O16 85.49(18) 2_657 . ?
O15 Ba2 O20 64.81(19) 2_657 2_657 ?
O15 Ba2 O21 76.45(19) 2_657 . ?
O15 Ba2 O22 130.0(2) 2_657 . ?
O15 Ba2 O28 102.49(18) 2_657 2_557 ?
O15 Ba2 O30 84.8(2) 2_657 . ?
O16 Ba2 Ba1 145.35(12) . 2_557 ?
O16 Ba2 Ba3 41.37(11) . 2_657 ?
O16 Ba2 O2 71.26(15) . . ?
O16 Ba2 O3 111.21(15) . . ?
O16 Ba2 O20 67.30(16) . 2_657 ?
O16 Ba2 O21 137.11(19) . . ?
O16 Ba2 O22 70.37(17) . . ?
O16 Ba2 O28 155.20(16) . 2_557 ?
O16 Ba2 O30 91.11(16) . . ?
O20 Ba2 Ba1 120.09(11) 2_657 2_557 ?
O20 Ba2 Ba3 42.68(11) 2_657 2_657 ?
O20 Ba2 O3 110.29(15) 2_657 . ?
O20 Ba2 O22 133.38(17) 2_657 . ?
O20 Ba2 O30 143.13(16) 2_657 . ?
O21 Ba2 Ba1 62.17(14) . 2_557 ?
O21 Ba2 Ba3 102.78(16) . 2_657 ?
O21 Ba2 O2 92.44(18) . . ?
O21 Ba2 O3 83.58(16) . . ?
O21 Ba2 O20 69.81(19) . 2_657 ?
O21 Ba2 O22 148.05(18) . . ?
O21 Ba2 O28 67.62(19) . 2_557 ?
O21 Ba2 O30 124.8(2) . . ?
O22 Ba2 Ba1 85.88(12) . 2_557 ?
O22 Ba2 Ba3 91.71(13) . 2_657 ?
O22 Ba2 O3 68.33(16) . . ?
O22 Ba2 O30 53.94(19) . . ?
O28 Ba2 Ba1 35.91(11) 2_557 2_557 ?
O28 Ba2 Ba3 154.17(11) 2_557 2_657 ?
O28 Ba2 O2 116.39(15) 2_557 . ?
O28 Ba2 O3 67.18(15) 2_557 . ?
O28 Ba2 O20 137.37(16) 2_557 2_657 ?
O28 Ba2 O22 86.99(17) 2_557 . ?
O28 Ba2 O30 66.67(16) 2_557 . ?
O30 Ba2 Ba1 94.88(12) . 2_557 ?
O30 Ba2 Ba3 131.32(12) . 2_657 ?
O30 Ba2 O3 105.24(16) . . ?
O2 Ba3 Ba2 40.47(11) 2_657 2_657 ?
O2 Ba3 O16 70.65(15) 2_657 2_657 ?
O2 Ba3 O17 112.24(15) 2_657 2_657 ?
O2 Ba3 O19 135.97(17) 2_657 . ?
O2 Ba3 O20 69.00(16) 2_657 . ?
O2 Ba3 O23 70.73(18) 2_657 . ?
O2 Ba3 O24 94.53(16) 2_657 . ?
O2 Ba3 O26 157.38(16) 2_657 . ?
O2 Ba3 P6 89.30(12) 2_657 2_657 ?
O9 Ba3 Ba2 99.95(12) 1_646 2_657 ?
O9 Ba3 O2 82.06(16) 1_646 2_657 ?
O9 Ba3 O16 136.34(16) 1_646 2_657 ?
O9 Ba3 O17 164.48(16) 1_646 2_657 ?
O9 Ba3 O19 83.16(18) 1_646 . ?
O9 Ba3 O20 73.62(16) 1_646 . ?
O9 Ba3 O23 119.9(2) 1_646 . ?
O9 Ba3 O24 74.07(17) 1_646 . ?
O9 Ba3 O26 102.71(17) 1_646 . ?
O9 Ba3 P6 160.48(12) 1_646 2_657 ?
O16 Ba3 Ba2 38.41(10) 2_657 2_657 ?
O16 Ba3 O17 49.96(13) 2_657 2_657 ?
O16 Ba3 O20 65.13(15) 2_657 . ?
O16 Ba3 O23 82.9(2) 2_657 . ?
O16 Ba3 O24 139.57(17) 2_657 . ?
O16 Ba3 P6 25.03(10) 2_657 2_657 ?
O17 Ba3 Ba2 88.31(9) 2_657 2_657 ?
O17 Ba3 P6 25.44(9) 2_657 2_657 ?
O19 Ba3 Ba2 102.90(13) . 2_657 ?
O19 Ba3 O16 93.23(17) . 2_657 ?
O19 Ba3 O17 82.20(16) . 2_657 ?
O19 Ba3 O20 67.07(17) . . ?
O19 Ba3 O23 149.83(19) . . ?
O19 Ba3 O24 120.58(18) . . ?
O19 Ba3 O26 66.60(17) . . ?
O19 Ba3 P6 91.16(14) . 2_657 ?
O20 Ba3 Ba2 42.65(11) . 2_657 ?
O20 Ba3 O17 105.09(14) . 2_657 ?
O20 Ba3 O23 134.8(2) . . ?
O20 Ba3 P6 86.95(11) . 2_657 ?
O23 Ba3 Ba2 92.55(17) . 2_657 ?
O23 Ba3 O17 72.4(2) . 2_657 ?
O23 Ba3 P6 72.8(2) . 2_657 ?
O24 Ba3 Ba2 134.38(12) . 2_657 ?
O24 Ba3 O17 109.37(15) . 2_657 ?
O24 Ba3 O20 145.38(15) . . ?
O24 Ba3 O23 56.7(2) . . ?
O24 Ba3 P6 124.30(13) . 2_657 ?
O26 Ba3 Ba2 153.43(11) . 2_657 ?
O26 Ba3 O16 115.68(15) . 2_657 ?
O26 Ba3 O17 66.58(14) . 2_657 ?
O26 Ba3 O20 133.62(16) . . ?
O26 Ba3 O23 88.09(19) . . ?
O26 Ba3 O24 66.29(16) . . ?
O26 Ba3 P6 92.00(12) . 2_657 ?
P6 Ba3 Ba2 63.04(4) 2_657 2_657 ?
C2 C1 P1 117.9(5) . . ?
C6 C1 C2 118.3(7) . . ?
C6 C1 P1 123.5(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 P2 121.2(5) . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 P2 119.8(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 P3 118.7(5) . . ?
C6 C5 P3 122.7(5) . . ?
C1 C6 C5 121.4(7) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 H7 110.0 . . ?
C9 C7 H7 110.0 . . ?
C9 C7 C8 110.8(9) . . ?
O1 C7 H7 110.0 . . ?
O1 C7 C8 106.2(8) . . ?
O1 C7 C9 109.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 109.0 . . ?
C12 C10 H10 109.0 . . ?
C12 C10 C11 112.4(9) . . ?
O5 C10 H10 109.0 . . ?
O5 C10 C11 109.6(8) . . ?
O5 C10 C12 107.7(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 109.6 . . ?
C15 C13 H13 109.6 . . ?
C15 C13 C14 112.6(9) . . ?
O8 C13 H13 109.6 . . ?
O8 C13 C14 106.9(8) . . ?
O8 C13 C15 108.5(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P4 120.4(6) . . ?
C21 C16 C17 118.6(7) . . ?
C21 C16 P4 120.8(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 P5 118.9(6) . . ?
C19 C18 C17 119.3(7) . . ?
C19 C18 P5 121.8(6) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 P6 122.0(5) . . ?
C21 C20 C19 119.0(7) . . ?
C21 C20 P6 118.6(5) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(7) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 H22 108.9 . . ?
C23 C22 C24 113.0(12) . . ?
C24 C22 H22 108.9 . . ?
O11 C22 H22 108.9 . . ?
O11 C22 C23 110.1(8) . . ?
O11 C22 C24 107.1(9) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 110.2 . . ?
C26 C25 C27 110.2(12) . . ?
C27 C25 H25 110.2 . . ?
O13 C25 H25 110.2 . . ?
O13 C25 C26 110.0(10) . . ?
O13 C25 C27 106.0(11) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 109.3 . . ?
C30 C28 H28 109.3 . . ?
C30 C28 C29 111.4(9) . . ?
O18 C28 H28 109.3 . . ?
O18 C28 C29 109.4(8) . . ?
O18 C28 C30 108.0(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 O1 P1 121.8(5) . . ?
Ba3 O2 Ba2 101.33(16) 2_657 . ?
P1 O2 Ba2 101.9(2) . . ?
P1 O2 Ba3 152.7(3) . 2_657 ?
Ba1 O3 Ba2 104.56(17) 2_557 . ?
P1 O3 Ba1 149.7(3) . 2_557 ?
P1 O3 Ba2 91.0(2) . . ?
P2 O4 Ba1 136.2(3) . 1_564 ?
C10 O5 P2 119.4(5) . . ?
C13 O8 P3 123.5(5) . . ?
P3 O9 Ba3 151.8(3) . 1_464 ?
P4 O10 Ba1 137.8(3) . . ?
C22 O11 P4 120.3(6) . . ?
C25 O13 P5 121.1(6) . . ?
P5 O15 Ba2 173.2(4) . 2_657 ?
Ba2 O16 Ba3 100.22(16) . 2_657 ?
P6 O16 Ba2 155.4(3) . . ?
P6 O16 Ba3 101.0(2) . 2_657 ?
Ba1 O17 Ba3 103.21(17) 2_657 2_657 ?
P6 O17 Ba1 148.9(3) . 2_657 ?
P6 O17 Ba3 91.7(2) . 2_657 ?
C28 O18 P6 121.1(5) . . ?
Ba3 O19 H19A 116.2 . . ?
Ba3 O19 H19B 111.2 . . ?
H19A O19 H19B 108.4 . . ?
Ba2 O20 Ba3 94.67(16) 2_657 . ?
Ba2 O20 H20A 85.1 2_657 . ?
Ba2 O20 H20B 142.8 2_657 . ?
Ba3 O20 H20A 141.6 . . ?
Ba3 O20 H20B 95.5 . . ?
H20A O20 H20B 107.7 . . ?
Ba2 O21 H21A 114.1 . . ?
Ba2 O21 H21B 105.4 . . ?
H21A O21 H21B 107.0 . . ?
Ba2 O22 H22A 102.2 . . ?
Ba2 O22 H22B 109.4 . . ?
H22A O22 H22B 105.2 . . ?
Ba3 O23 H23D 102.2 . . ?
Ba3 O23 H23E 151.4 . . ?
H23D O23 H23E 102.5 . . ?
Ba3 O24 H24D 127.0 . . ?
Ba3 O24 H24E 116.4 . . ?
H24D O24 H24E 106.8 . . ?
Ba1 O25A H25A 90.9 . . ?
Ba1 O25A H25B 106.4 . . ?
H25A O25A H25B 98.1 . . ?
Ba1 O26 Ba3 106.29(17) . . ?
Ba1 O26 H26D 107.4 . . ?
Ba1 O26 H26E 119.5 . . ?
Ba3 O26 H26D 101.8 . . ?
Ba3 O26 H26E 112.2 . . ?
H26D O26 H26E 108.2 . . ?
Ba1 O27 H27D 112.5 . . ?
Ba1 O27 H27E 102.2 . . ?
H27D O27 H27E 105.6 . . ?
Ba1 O28 H28A 101.6 . . ?
Ba1 O28 H28B 112.0 . . ?
Ba2 O28 Ba1 108.83(18) 2_557 . ?
Ba2 O28 H28A 107.3 2_557 . ?
Ba2 O28 H28B 115.7 2_557 . ?
H28A O28 H28B 110.4 . . ?
Ba2 O30 H30D 115.9 . . ?
Ba2 O30 H30E 121.0 . . ?
H30D O30 H30E 106.8 . . ?
O1 P1 C1 104.0(3) . . ?
O2 P1 C1 110.0(3) . . ?
O2 P1 O1 104.6(3) . . ?
O3 P1 C1 111.7(3) . . ?
O3 P1 O1 110.6(3) . . ?
O3 P1 O2 115.3(3) . . ?
O4 P2 C3 110.8(3) . . ?
O4 P2 O5 106.2(3) . . ?
O4 P2 O6 116.9(3) . . ?
O5 P2 C3 103.1(3) . . ?
O6 P2 C3 109.3(3) . . ?
O6 P2 O5 109.6(3) . . ?
O7 P3 C5 108.6(3) . . ?
O7 P3 O8 110.8(3) . . ?
O8 P3 C5 103.4(3) . . ?
O9 P3 C5 110.1(3) . . ?
O9 P3 O7 117.8(3) . . ?
O9 P3 O8 105.1(3) . . ?
O10 P4 C16 109.6(3) . . ?
O10 P4 O11 106.6(3) . . ?
O10 P4 O12 117.4(3) . . ?
O11 P4 C16 104.4(3) . . ?
O12 P4 C16 108.9(3) . . ?
O12 P4 O11 109.2(3) . . ?
O13 P5 C18 104.5(3) . . ?
O14 P5 C18 108.5(3) . . ?
O14 P5 O13 109.7(3) . . ?
O15 P5 C18 109.7(3) . . ?
O15 P5 O13 105.0(4) . . ?
O15 P5 O14 118.6(4) . . ?
C20 P6 Ba3 144.3(2) . 2_657 ?
O16 P6 Ba3 54.0(2) . 2_657 ?
O16 P6 C20 110.8(3) . . ?
O16 P6 O18 104.4(3) . . ?
O17 P6 Ba3 62.9(2) . 2_657 ?
O17 P6 C20 111.3(3) . . ?
O17 P6 O16 115.1(3) . . ?
O17 P6 O18 110.5(3) . . ?
O18 P6 Ba3 111.0(2) . 2_657 ?
O18 P6 C20 104.0(3) . . ?
H29D O29 H29E 97.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O19 H19A O10 0.89 1.83 2.712(8) 172.1 .
O20 H20A O13 0.89 2.93 3.797(8) 163.5 .
O22 H22A O1 0.90 2.64 3.472(8) 155.3 .
O22 H22B O18 0.90 2.20 3.028(8) 153.5 .
O23 H23E O29 0.91 2.37 2.842(12) 112.2 .
O25A H25B O29 0.91 2.18 2.642(14) 110.7 .
O28 H28A O12 0.88 1.79 2.663(8) 170.9 .
O30 H30E O12 0.90 1.79 2.680(8) 173.1 .
O29 H29E O23 0.93 2.29 2.842(12) 117.3 .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O3 P1 C1 15.6(8) 2_557 . . . ?
Ba1 O3 P1 O1 130.9(6) 2_557 . . . ?
Ba1 O3 P1 O2 -110.8(6) 2_557 . . . ?
Ba1 O4 P2 C3 -127.0(4) 1_564 . . . ?
Ba1 O4 P2 O5 121.8(4) 1_564 . . . ?
Ba1 O4 P2 O6 -0.8(6) 1_564 . . . ?
Ba1 O10 P4 C16 -132.8(4) . . . . ?
Ba1 O10 P4 O11 114.8(5) . . . . ?
Ba1 O10 P4 O12 -7.9(6) . . . . ?
Ba1 O17 P6 Ba3 -119.4(6) 2_657 . . 2_657 ?
Ba1 O17 P6 C20 21.8(7) 2_657 . . . ?
Ba1 O17 P6 O16 -105.3(6) 2_657 . . . ?
Ba1 O17 P6 O18 136.8(6) 2_657 . . . ?
Ba2 O2 P1 C1 -139.8(3) . . . . ?
Ba2 O2 P1 O1 109.1(2) . . . . ?
Ba2 O2 P1 O3 -12.5(4) . . . . ?
Ba2 O3 P1 C1 137.6(3) . . . . ?
Ba2 O3 P1 O1 -107.2(2) . . . . ?
Ba2 O3 P1 O2 11.2(3) . . . . ?
Ba2 O16 P6 Ba3 -149.0(9) . . . 2_657 ?
Ba2 O16 P6 C20 68.1(8) . . . . ?
Ba2 O16 P6 O17 -164.6(7) . . . . ?
Ba2 O16 P6 O18 -43.2(8) . . . . ?
Ba3 O2 P1 C1 72.3(7) 2_657 . . . ?
Ba3 O2 P1 O1 -38.8(7) 2_657 . . . ?
Ba3 O2 P1 O3 -160.4(6) 2_657 . . . ?
Ba3 O9 P3 C5 -118.2(7) 1_464 . . . ?
Ba3 O9 P3 O7 116.5(7) 1_464 . . . ?
Ba3 O9 P3 O8 -7.5(8) 1_464 . . . ?
Ba3 O16 P6 C20 -142.9(3) 2_657 . . . ?
Ba3 O16 P6 O17 -15.6(4) 2_657 . . . ?
Ba3 O16 P6 O18 105.7(3) 2_657 . . . ?
Ba3 O17 P6 C20 141.2(3) 2_657 . . . ?
Ba3 O17 P6 O16 14.1(3) 2_657 . . . ?
Ba3 O17 P6 O18 -103.8(2) 2_657 . . . ?
C1 C2 C3 C4 -1.7(11) . . . . ?
C1 C2 C3 P2 169.9(6) . . . . ?
C2 C1 C6 C5 3.3(11) . . . . ?
C2 C1 P1 O1 76.3(7) . . . . ?
C2 C1 P1 O2 -35.2(7) . . . . ?
C2 C1 P1 O3 -164.4(6) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C2 C3 P2 O4 146.3(6) . . . . ?
C2 C3 P2 O5 -100.5(6) . . . . ?
C2 C3 P2 O6 16.0(7) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C3 C4 C5 P3 179.9(5) . . . . ?
C4 C3 P2 O4 -42.2(7) . . . . ?
C4 C3 P2 O5 71.1(6) . . . . ?
C4 C3 P2 O6 -172.4(6) . . . . ?
C4 C5 C6 C1 -3.4(11) . . . . ?
C4 C5 P3 O7 -159.2(6) . . . . ?
C4 C5 P3 O8 -41.4(6) . . . . ?
C4 C5 P3 O9 70.4(6) . . . . ?
C6 C1 C2 C3 -0.6(11) . . . . ?
C6 C1 P1 O1 -96.5(7) . . . . ?
C6 C1 P1 O2 152.0(6) . . . . ?
C6 C1 P1 O3 22.7(8) . . . . ?
C6 C5 P3 O7 19.7(7) . . . . ?
C6 C5 P3 O8 137.5(6) . . . . ?
C6 C5 P3 O9 -110.7(6) . . . . ?
C7 O1 P1 C1 75.2(6) . . . . ?
C7 O1 P1 O2 -169.5(6) . . . . ?
C7 O1 P1 O3 -44.8(7) . . . . ?
C8 C7 O1 P1 135.7(7) . . . . ?
C9 C7 O1 P1 -104.5(8) . . . . ?
C10 O5 P2 C3 69.0(6) . . . . ?
C10 O5 P2 O4 -174.5(6) . . . . ?
C10 O5 P2 O6 -47.4(6) . . . . ?
C11 C10 O5 P2 102.2(9) . . . . ?
C12 C10 O5 P2 -135.2(7) . . . . ?
C13 O8 P3 C5 -69.0(6) . . . . ?
C13 O8 P3 O7 47.2(6) . . . . ?
C13 O8 P3 O9 175.5(6) . . . . ?
C14 C13 O8 P3 140.9(7) . . . . ?
C15 C13 O8 P3 -97.5(8) . . . . ?
C16 C17 C18 C19 1.4(12) . . . . ?
C16 C17 C18 P5 178.2(6) . . . . ?
C17 C16 C21 C20 -1.5(11) . . . . ?
C17 C16 P4 O10 -47.7(7) . . . . ?
C17 C16 P4 O11 66.1(7) . . . . ?
C17 C16 P4 O12 -177.3(6) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C17 C18 P5 O13 -60.1(7) . . . . ?
C17 C18 P5 O14 -177.1(6) . . . . ?
C17 C18 P5 O15 52.0(7) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C18 C19 C20 P6 173.4(6) . . . . ?
C19 C18 P5 O13 116.6(7) . . . . ?
C19 C18 P5 O14 -0.4(8) . . . . ?
C19 C18 P5 O15 -131.3(7) . . . . ?
C19 C20 C21 C16 1.3(11) . . . . ?
C19 C20 P6 Ba3 92.1(7) . . . 2_657 ?
C19 C20 P6 O16 148.8(6) . . . . ?
C19 C20 P6 O17 19.4(7) . . . . ?
C19 C20 P6 O18 -99.6(7) . . . . ?
C21 C16 C17 C18 0.2(12) . . . . ?
C21 C16 P4 O10 136.4(6) . . . . ?
C21 C16 P4 O11 -109.8(6) . . . . ?
C21 C16 P4 O12 6.8(7) . . . . ?
C21 C20 P6 Ba3 -94.9(6) . . . 2_657 ?
C21 C20 P6 O16 -38.2(7) . . . . ?
C21 C20 P6 O17 -167.6(6) . . . . ?
C21 C20 P6 O18 73.4(6) . . . . ?
C22 O11 P4 C16 73.4(7) . . . . ?
C22 O11 P4 O10 -170.7(6) . . . . ?
C22 O11 P4 O12 -43.0(7) . . . . ?
C23 C22 O11 P4 95.4(10) . . . . ?
C24 C22 O11 P4 -141.4(10) . . . . ?
C25 O13 P5 C18 -65.7(7) . . . . ?
C25 O13 P5 O14 50.5(7) . . . . ?
C25 O13 P5 O15 178.9(7) . . . . ?
C26 C25 O13 P5 -99.6(11) . . . . ?
C27 C25 O13 P5 141.2(9) . . . . ?
C28 O18 P6 Ba3 -119.4(6) . . . 2_657 ?
C28 O18 P6 C20 67.8(7) . . . . ?
C28 O18 P6 O16 -176.0(6) . . . . ?
C28 O18 P6 O17 -51.6(7) . . . . ?
C29 C28 O18 P6 -105.3(8) . . . . ?
C30 C28 O18 P6 133.2(7) . . . . ?
P1 C1 C2 C3 -173.9(6) . . . . ?
P1 C1 C6 C5 176.1(6) . . . . ?
P2 C3 C4 C5 -170.2(6) . . . . ?
P3 C5 C6 C1 177.7(6) . . . . ?
P4 C16 C17 C18 -175.9(6) . . . . ?
P4 C16 C21 C20 174.5(6) . . . . ?
P5 C18 C19 C20 -178.4(6) . . . . ?
P6 C20 C21 C16 -172.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1473673'
_audit_update_record             
;
2016-04-12 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Residual Density  0.91A From     Ba1       3.68 eA-3
RESPONSE: Likely residual electron density from Ba atom and absorption correction problems. Could not be modeled as disorder.
;
_vrf_PLAT230_3                   
;
PROBLEM: Hirshfeld Test Diff for    P1     --  O1      ..       12.3 s.u.
RESPONSE: Likely a result of disorder in the position of the O1 atom. Modelling as disorder resulted in no convergence of refinements.
;
_vrf_PLAT971_3_2                 
;
PROBLEM: Check Calcd Residual Density  1.00A From     Ba1       3.50 eA-3
RESPONSE: Likely residual electron density from Ba atom and absorption correction problems. Could not be modeled as disorder.
;
_vrf_PLAT971_3_3                 
;
PROBLEM: Check Calcd Residual Density  0.57A From      O1       3.01 eA-3
RESPONSE: Likely a result of disorder in the position of the O1 atom. Modelling as disorder resulted in no convergence of refinements.
;
_vrf_PLAT971_3_4                 
;
PROBLEM: Check Calcd Residual Density  0.57A From      O1       2.92 eA-3
RESPONSE: Likely a result of disorder in the position of the O1 atom. Modelling as disorder resulted in no convergence of refinements.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C9 H11 Ba O6 P2, 2(C1.50 H3.50)'
_chemical_formula_sum            'C12 H18 Ba O6 P2'
_chemical_formula_weight         457.53

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, 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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.457(5)
_cell_length_b                   6.0072(12)
_cell_length_c                   21.021(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3340.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1758
_cell_measurement_theta_min      0.754
_cell_measurement_theta_max      27.485

_exptl_crystal_description       colourless
_exptl_crystal_colour            plate
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    2.590
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            1755
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       32
_diffrn_reflns_limit_h_max       -32
_diffrn_reflns_limit_k_min       7
_diffrn_reflns_limit_k_max       -7
_diffrn_reflns_limit_l_min       26
_diffrn_reflns_limit_l_max       -26
_diffrn_reflns_theta_min         3.080
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1755
_reflns_number_gt                1455
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+106.5180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1755
_refine_ls_number_parameters     143
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_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
Ba1 Ba 0.19486(3) 1.03670(12) 0.7500 0.0169(3) Uani 1 2 d S T P . .
P1 P 0.32399(9) 1.0367(5) 0.84824(11) 0.0282(6) Uani 1 1 d . U . . .
O2 O 0.3540(3) 1.2504(15) 0.8350(4) 0.052(2) Uani 1 1 d . U . . .
C1 C 0.3172(3) 1.0145(15) 0.9338(4) 0.0208(18) Uani 1 1 d . . . . .
O1 O 0.3564(4) 0.8365(18) 0.8291(5) 0.075(3) Uani 1 1 d . U . . .
O3A O 0.2783(5) 0.914(2) 0.8185(5) 0.022(3) Uani 0.5 1 d . . P A 1
C3B C 0.2994(7) 1.205(3) 0.9685(8) 0.021(3) Uani 0.5 1 d . . P B 2
H3B H 0.2882 1.3365 0.9475 0.026 Uiso 0.5 1 calc R U P B 2
C2B C 0.2994(7) 0.812(3) 0.9665(7) 0.018(3) Uani 0.5 1 d . . P B 2
H2B H 0.2877 0.6899 0.9418 0.021 Uiso 0.5 1 calc R U P B 2
C5A C 0.4172(6) 1.240(3) 0.8462(8) 0.024(4) Uani 0.5 1 d . . P C 2
H5A H 0.4294 1.0909 0.8320 0.029 Uiso 0.5 1 calc R U P C 2
C2A C 0.3339(7) 0.835(3) 0.9600(7) 0.018(3) Uani 0.5 1 d . . P B 1
H2A H 0.3461 0.7156 0.9346 0.021 Uiso 0.5 1 calc R U P B 1
C3A C 0.3338(7) 1.180(3) 0.9731(8) 0.021(3) Uani 0.5 1 d . . P B 1
H3A H 0.3459 1.3138 0.9542 0.026 Uiso 0.5 1 calc R U P B 1
O3B O 0.2763(5) 1.161(2) 0.8173(5) 0.023(3) Uani 0.5 1 d . . P A 2
C5B C 0.4174(7) 0.847(3) 0.8638(10) 0.029(4) Uani 0.5 1 d . . P D 1
H5B H 0.4172 0.9712 0.8955 0.035 Uiso 0.5 1 calc R U P D 1
C6B C 0.4533(9) 0.909(4) 0.8125(10) 0.045(6) Uani 0.5 1 d . . P D 1
H6BA H 0.4534 0.7937 0.7797 0.067 Uiso 0.5 1 calc R U P D 1
H6BB H 0.4874 0.9246 0.8304 0.067 Uiso 0.5 1 calc R U P D 1
H6BC H 0.4429 1.0514 0.7937 0.067 Uiso 0.5 1 calc R U P D 1
C4B C 0.4318(9) 0.638(5) 0.8989(11) 0.049(6) Uani 0.5 1 d . . P D 1
H4BA H 0.4104 0.6219 0.9366 0.074 Uiso 0.5 1 calc R U P D 1
H4BB H 0.4673 0.6472 0.9119 0.074 Uiso 0.5 1 calc R U P D 1
H4BC H 0.4271 0.5092 0.8709 0.074 Uiso 0.5 1 calc R U P D 1
C6A C 0.4411(8) 1.415(4) 0.8035(12) 0.045(6) Uani 0.5 1 d . . P C 2
H6AA H 0.4293 1.3950 0.7598 0.068 Uiso 0.5 1 calc R U P C 2
H6AB H 0.4780 1.4002 0.8049 0.068 Uiso 0.5 1 calc R U P C 2
H6AC H 0.4316 1.5641 0.8185 0.068 Uiso 0.5 1 calc R U P C 2
C4A C 0.4326(10) 1.272(5) 0.9157(12) 0.063(8) Uani 0.5 1 d . . P C 2
H4AA H 0.4268 1.4274 0.9282 0.094 Uiso 0.5 1 calc R U P C 2
H4AB H 0.4685 1.2361 0.9207 0.094 Uiso 0.5 1 calc R U P C 2
H4AC H 0.4123 1.1738 0.9428 0.094 Uiso 0.5 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O3B 2.682(12) 10_557 ?
Ba1 O3B 2.682(12) . ?
Ba1 O3A 2.736(12) . ?
Ba1 O3A 2.736(12) 10_557 ?
Ba1 O3B 2.772(12) 8_546 ?
Ba1 O3B 2.772(12) 15_545 ?
Ba1 O3A 2.776(12) 15 ?
Ba1 O3A 2.776(12) 8_556 ?
Ba1 O2 2.798(9) 8_546 ?
Ba1 O2 2.798(9) 15_545 ?
Ba1 O1 2.802(11) 15 ?
Ba1 O1 2.802(11) 8_556 ?
P1 O1 1.531(11) . ?
P1 O2 1.536(9) . ?
P1 O3A 1.549(12) . ?
P1 O3B 1.604(12) . ?
P1 C1 1.813(9) . ?
P1 Ba1 3.679(3) 15_545 ?
P1 Ba1 3.679(3) 15 ?
O2 C5A 1.687(18) . ?
O2 Ba1 2.798(8) 15 ?
C1 C2A 1.288(19) . ?
C1 C3A 1.37(2) . ?
C1 C3B 1.44(2) . ?
C1 C2B 1.475(19) . ?
O1 C5B 1.77(2) . ?
O1 Ba1 2.802(11) 15_545 ?
O3A Ba1 2.776(12) 15_545 ?
C3B C2B 1.37(2) 3_577 ?
C3B H3B 0.9500 . ?
C2B C3B 1.37(2) 3_577 ?
C2B H2B 0.9500 . ?
C5A C6A 1.52(3) . ?
C5A C4A 1.53(3) . ?
C5A H5A 1.0000 . ?
C2A C3A 1.41(2) 3_577 ?
C2A H2A 0.9500 . ?
C3A C2A 1.41(2) 3_577 ?
C3A H3A 0.9500 . ?
O3B Ba1 2.772(12) 15 ?
C5B C6B 1.49(3) . ?
C5B C4B 1.50(3) . ?
C5B H5B 1.0000 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?

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
O3B Ba1 O3B 63.6(5) 10_557 . ?
O3A Ba1 O3A 63.5(5) . 10_557 ?
O3B Ba1 O3B 74.7(3) 10_557 8_546 ?
O3B Ba1 O3B 105.9(3) . 8_546 ?
O3B Ba1 O3B 105.9(3) 10_557 15_545 ?
O3B Ba1 O3B 74.7(3) . 15_545 ?
O3B Ba1 O3B 61.3(5) 8_546 15_545 ?
O3A Ba1 O3A 75.0(3) . 15 ?
O3A Ba1 O3A 106.6(3) 10_557 15 ?
O3A Ba1 O3A 106.6(3) . 8_556 ?
O3A Ba1 O3A 75.0(3) 10_557 8_556 ?
O3A Ba1 O3A 62.4(5) 15 8_556 ?
O3B Ba1 O2 101.8(3) 10_557 8_546 ?
O3B Ba1 O2 151.5(3) . 8_546 ?
O3A Ba1 O2 122.9(3) . 8_546 ?
O3A Ba1 O2 82.6(3) 10_557 8_546 ?
O3B Ba1 O2 45.6(3) 8_546 8_546 ?
O3B Ba1 O2 87.3(3) 15_545 8_546 ?
O3A Ba1 O2 162.0(3) 15 8_546 ?
O3A Ba1 O2 106.8(3) 8_556 8_546 ?
O3B Ba1 O2 151.5(3) 10_557 15_545 ?
O3B Ba1 O2 101.8(3) . 15_545 ?
O3A Ba1 O2 82.6(3) . 15_545 ?
O3A Ba1 O2 122.9(3) 10_557 15_545 ?
O3B Ba1 O2 87.3(3) 8_546 15_545 ?
O3B Ba1 O2 45.6(3) 15_545 15_545 ?
O3A Ba1 O2 106.8(3) 15 15_545 ?
O3A Ba1 O2 162.0(3) 8_556 15_545 ?
O2 Ba1 O2 79.4(3) 8_546 15_545 ?
O3B Ba1 O1 121.5(3) 10_557 15 ?
O3B Ba1 O1 84.1(3) . 15 ?
O3A Ba1 O1 104.6(3) . 15 ?
O3A Ba1 O1 151.2(3) 10_557 15 ?
O3B Ba1 O1 163.7(3) 8_546 15 ?
O3B Ba1 O1 110.8(3) 15_545 15 ?
O3A Ba1 O1 44.9(3) 15 15 ?
O3A Ba1 O1 84.7(3) 8_556 15 ?
O2 Ba1 O1 123.4(3) 8_546 15 ?
O2 Ba1 O1 78.0(3) 15_545 15 ?
O3B Ba1 O1 84.1(3) 10_557 8_556 ?
O3B Ba1 O1 121.5(3) . 8_556 ?
O3A Ba1 O1 151.2(3) . 8_556 ?
O3A Ba1 O1 104.6(3) 10_557 8_556 ?
O3B Ba1 O1 110.8(3) 8_546 8_556 ?
O3B Ba1 O1 163.7(3) 15_545 8_556 ?
O3A Ba1 O1 84.7(3) 15 8_556 ?
O3A Ba1 O1 44.9(3) 8_556 8_556 ?
O2 Ba1 O1 78.0(3) 8_546 8_556 ?
O2 Ba1 O1 123.4(3) 15_545 8_556 ?
O1 Ba1 O1 72.8(4) 15 8_556 ?
O1 P1 O2 108.6(5) . . ?
O1 P1 O3A 87.6(6) . . ?
O2 P1 O3A 136.9(6) . . ?
O1 P1 O3B 134.4(6) . . ?
O2 P1 O3B 86.9(6) . . ?
O1 P1 C1 105.0(5) . . ?
O2 P1 C1 107.0(4) . . ?
O3A P1 C1 106.8(5) . . ?
O3B P1 C1 111.0(5) . . ?
O1 P1 Ba1 44.5(4) . 15_545 ?
O2 P1 Ba1 130.7(3) . 15_545 ?
O3A P1 Ba1 43.8(5) . 15_545 ?
O3B P1 Ba1 92.6(4) . 15_545 ?
C1 P1 Ba1 118.9(3) . 15_545 ?
O1 P1 Ba1 124.7(4) . 15 ?
O2 P1 Ba1 44.4(3) . 15 ?
O3A P1 Ba1 93.2(5) . 15 ?
O3B P1 Ba1 44.4(4) . 15 ?
C1 P1 Ba1 127.1(3) . 15 ?
Ba1 P1 Ba1 109.46(6) 15_545 15 ?
P1 O2 C5A 117.2(9) . . ?
P1 O2 Ba1 113.0(4) . 15 ?
C5A O2 Ba1 124.6(8) . 15 ?
C2A C1 C3A 104.1(12) . . ?
C3B C1 C2B 108.5(10) . . ?
C2A C1 P1 116.8(9) . . ?
C3A C1 P1 120.9(9) . . ?
C3B C1 P1 118.5(9) . . ?
C2B C1 P1 123.6(8) . . ?
P1 O1 C5B 112.0(9) . . ?
P1 O1 Ba1 112.9(5) . 15_545 ?
C5B O1 Ba1 135.1(8) . 15_545 ?
P1 O3A Ba1 135.5(7) . . ?
P1 O3A Ba1 113.5(6) . 15_545 ?
Ba1 O3A Ba1 98.9(4) . 15_545 ?
C2B C3B C1 116.4(15) 3_577 . ?
C2B C3B H3B 121.8 3_577 . ?
C1 C3B H3B 121.8 . . ?
C3B C2B C1 121.8(15) 3_577 . ?
C3B C2B H2B 119.1 3_577 . ?
C1 C2B H2B 119.1 . . ?
C6A C5A C4A 111.4(19) . . ?
C6A C5A O2 107.8(14) . . ?
C4A C5A O2 113.1(15) . . ?
C6A C5A H5A 108.1 . . ?
C4A C5A H5A 108.1 . . ?
O2 C5A H5A 108.1 . . ?
C1 C2A C3A 118.7(14) . 3_577 ?
C1 C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 3_577 . ?
C1 C3A C2A 123.7(15) . 3_577 ?
C1 C3A H3A 118.2 . . ?
C2A C3A H3A 118.2 3_577 . ?
P1 O3B Ba1 135.8(6) . . ?
P1 O3B Ba1 111.7(6) . 15 ?
Ba1 O3B Ba1 100.3(4) . 15 ?
C6B C5B C4B 113.8(18) . . ?
C6B C5B O1 107.0(15) . . ?
C4B C5B O1 113.8(15) . . ?
C6B C5B H5B 107.3 . . ?
C4B C5B H5B 107.3 . . ?
O1 C5B H5B 107.3 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C5B C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C5B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 C5A -34.8(10) . . . . ?
O3B P1 O2 C5A -170.9(10) . . . . ?
C1 P1 O2 C5A 78.1(9) . . . . ?
Ba1 P1 O2 C5A -80.2(9) 15_545 . . . ?
Ba1 P1 O2 C5A -155.8(10) 15 . . . ?
O1 P1 O2 Ba1 121.0(5) . . . 15 ?
O3A P1 O2 Ba1 13.9(10) . . . 15 ?
O3B P1 O2 Ba1 -15.1(5) . . . 15 ?
C1 P1 O2 Ba1 -126.1(4) . . . 15 ?
Ba1 P1 O2 Ba1 75.6(5) 15_545 . . 15 ?
O1 P1 C1 C2A -7.9(12) . . . . ?
O2 P1 C1 C2A -123.2(11) . . . . ?
O3A P1 C1 C2A 84.1(12) . . . . ?
Ba1 P1 C1 C2A 38.1(11) 15_545 . . . ?
Ba1 P1 C1 C2A -168.4(10) 15 . . . ?
O1 P1 C1 C3A 120.3(12) . . . . ?
O2 P1 C1 C3A 5.0(12) . . . . ?
O3A P1 C1 C3A -147.7(12) . . . . ?
Ba1 P1 C1 C3A 166.3(10) 15_545 . . . ?
Ba1 P1 C1 C3A -40.1(12) 15 . . . ?
O1 P1 C1 C3B 164.9(10) . . . . ?
O2 P1 C1 C3B 49.6(11) . . . . ?
O3B P1 C1 C3B -43.6(11) . . . . ?
Ba1 P1 C1 C3B -149.1(9) 15_545 . . . ?
Ba1 P1 C1 C3B 4.5(11) 15 . . . ?
O1 P1 C1 C2B -52.4(11) . . . . ?
O2 P1 C1 C2B -167.7(10) . . . . ?
O3B P1 C1 C2B 99.1(11) . . . . ?
Ba1 P1 C1 C2B -6.4(11) 15_545 . . . ?
Ba1 P1 C1 C2B 147.2(9) 15 . . . ?
O2 P1 O1 C5B 51.6(10) . . . . ?
O3A P1 O1 C5B -169.3(10) . . . . ?
C1 P1 O1 C5B -62.5(10) . . . . ?
Ba1 P1 O1 C5B -178.7(12) 15_545 . . . ?
Ba1 P1 O1 C5B 98.5(9) 15 . . . ?
O2 P1 O1 Ba1 -129.7(5) . . . 15_545 ?
O3A P1 O1 Ba1 9.5(6) . . . 15_545 ?
O3B P1 O1 Ba1 -25.3(10) . . . 15_545 ?
C1 P1 O1 Ba1 116.2(5) . . . 15_545 ?
Ba1 P1 O1 Ba1 -82.8(5) 15 . . 15_545 ?
O1 P1 O3A Ba1 -142.6(9) . . . . ?
O2 P1 O3A Ba1 -27.7(14) . . . . ?
C1 P1 O3A Ba1 112.4(8) . . . . ?
Ba1 P1 O3A Ba1 -133.0(12) 15_545 . . . ?
Ba1 P1 O3A Ba1 -18.0(8) 15 . . . ?
O1 P1 O3A Ba1 -9.6(6) . . . 15_545 ?
O2 P1 O3A Ba1 105.3(8) . . . 15_545 ?
C1 P1 O3A Ba1 -114.6(5) . . . 15_545 ?
Ba1 P1 O3A Ba1 115.0(4) 15 . . 15_545 ?
C2B C1 C3B C2B 38.2(16) . . . 3_577 ?
P1 C1 C3B C2B -174.0(13) . . . 3_577 ?
C3B C1 C2B C3B -40.5(17) . . . 3_577 ?
P1 C1 C2B C3B 173.7(13) . . . 3_577 ?
P1 O2 C5A C6A 154.0(12) . . . . ?
Ba1 O2 C5A C6A 1.3(18) 15 . . . ?
P1 O2 C5A C4A -82.3(19) . . . . ?
Ba1 O2 C5A C4A 125.0(16) 15 . . . ?
C3A C1 C2A C3A 38.1(17) . . . 3_577 ?
P1 C1 C2A C3A 174.1(13) . . . 3_577 ?
C2A C1 C3A C2A -40.2(18) . . . 3_577 ?
P1 C1 C3A C2A -173.9(14) . . . 3_577 ?
O1 P1 O3B Ba1 35.1(13) . . . . ?
O2 P1 O3B Ba1 148.3(9) . . . . ?
C1 P1 O3B Ba1 -104.8(8) . . . . ?
Ba1 P1 O3B Ba1 17.7(8) 15_545 . . . ?
Ba1 P1 O3B Ba1 133.2(11) 15 . . . ?
O1 P1 O3B Ba1 -98.0(8) . . . 15 ?
O2 P1 O3B Ba1 15.1(5) . . . 15 ?
C1 P1 O3B Ba1 122.1(5) . . . 15 ?
Ba1 P1 O3B Ba1 -115.5(4) 15_545 . . 15 ?
P1 O1 C5B C6B -105.8(15) . . . . ?
Ba1 O1 C5B C6B 75.8(18) 15_545 . . . ?
P1 O1 C5B C4B 127.6(15) . . . . ?
Ba1 O1 C5B C4B -51(2) 15_545 . . . ?

_refine_diff_density_max         3.842
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.243


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'Water, acetone'
