# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zi-Yi Du'
_publ_contact_author_email       ZIYIDU@GMAIL.COM

_publ_section_title              
;
Novel Double-chained or Double-layered Metal
Diphosphonates: Synergic Coordination Effect of Two Closely
Linked Phosphonate Moieties Promoted by Large Metal Ionic Radius
;
loop_
_publ_author_name
'Zi-Yi Du.'
'Shu-Fen Luo.'
'Yu-Hui Sun.'
'Dong-Bei Wan.'
'Yong-Rong Xie.'
;
Xiu-Zhi Zhang
;

# Attachment 'cif.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 749443'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H9 N O6 P2 Pb'
_chemical_formula_weight         424.24

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'
N N 0.0061 0.0033 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8238(8)
_cell_length_b                   6.9867(8)
_cell_length_c                   8.9138(9)
_cell_angle_alpha                82.198(7)
_cell_angle_beta                 81.800(7)
_cell_angle_gamma                81.286(8)
_cell_volume                     412.93(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388
_exptl_absorpt_coefficient_mu    20.814
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.060
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5045
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         27.60
_reflns_number_total             1863
_reflns_number_gt                1743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.1233P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1863
_refine_ls_number_parameters     128
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0578
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.27821(3) 0.38656(3) 0.12973(2) 0.01803(9) Uani 1 1 d . . .
P1 P 0.3824(3) 0.7846(2) 0.21562(17) 0.0234(4) Uani 1 1 d . A .
P2 P 0.7237(2) 0.4671(3) 0.27962(17) 0.0267(4) Uani 1 1 d . A .
N1 N 0.7917(14) 0.8147(13) 0.3016(8) 0.014(3) Uani 0.500(19) 1 d PD A 1
H1B H 0.8978 0.7189 0.3066 0.017 Uiso 0.500(19) 1 calc PR A 1
N1' N 0.6933(14) 0.9065(13) 0.2966(8) 0.013(3) Uani 0.500(19) 1 d PD A 2
H1'A H 0.5893 1.0046 0.2933 0.015 Uiso 0.500(19) 1 calc PR A 2
C1 C 0.6025(11) 0.7102(11) 0.3185(7) 0.0345(18) Uani 1 1 d D . .
H1A H 0.5514 0.6988 0.4274 0.041 Uiso 1 1 calc R A 1
C2 C 0.7893(13) 0.9225(12) 0.4258(9) 0.045(2) Uani 1 1 d D . .
H2A H 0.9075 0.9852 0.4122 0.068 Uiso 1 1 calc R A 1
H2B H 0.7855 0.8360 0.5193 0.068 Uiso 1 1 calc R A 1
H2C H 0.6734 1.0193 0.4302 0.068 Uiso 1 1 calc R A 1
C3 C 0.8264(9) 0.9327(10) 0.1478(7) 0.0253(14) Uani 1 1 d D . .
H3A H 0.9443 0.9941 0.1424 0.038 Uiso 1 1 calc R A 1
H3B H 0.7135 1.0307 0.1342 0.038 Uiso 1 1 calc R A 1
H3C H 0.8435 0.8484 0.0690 0.038 Uiso 1 1 calc R A 1
O1 O 0.3390(8) 1.0022(7) 0.2005(6) 0.0369(12) Uani 1 1 d . . .
O2 O 0.4334(6) 0.6918(6) 0.0640(4) 0.0201(9) Uani 1 1 d . . .
O3 O 0.2213(7) 0.6759(7) 0.3124(5) 0.0284(10) Uani 1 1 d . . .
O4 O 0.8497(7) 0.4827(8) 0.1271(5) 0.0302(11) Uani 1 1 d . . .
O5 O 0.5582(7) 0.3422(7) 0.3014(5) 0.0293(11) Uani 1 1 d . . .
O6 O 0.8744(7) 0.4003(9) 0.4001(5) 0.0375(13) Uani 1 1 d . . .
H6A H 0.8122 0.3839 0.4856 0.056 Uiso 1 1 calc R A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.02058(13) 0.02012(13) 0.01454(12) -0.00209(8) -0.00005(8) -0.00841(9)
P1 0.0423(10) 0.0122(7) 0.0151(7) -0.0057(6) 0.0083(7) -0.0094(7)
P2 0.0174(8) 0.0526(11) 0.0121(7) 0.0009(7) -0.0024(6) -0.0151(7)
N1 0.015(6) 0.015(6) 0.012(5) -0.005(4) 0.000(4) 0.000(5)
N1' 0.013(5) 0.010(5) 0.013(5) -0.002(4) 0.000(4) 0.003(4)
C1 0.053(4) 0.049(5) 0.012(3) -0.010(3) 0.009(3) -0.044(4)
C2 0.060(5) 0.049(5) 0.039(4) -0.005(4) -0.021(4) -0.027(4)
C3 0.025(3) 0.029(3) 0.021(3) 0.000(3) 0.007(2) -0.014(3)
O1 0.063(4) 0.017(2) 0.030(3) -0.009(2) 0.010(2) -0.012(2)
O2 0.033(2) 0.0125(19) 0.0142(19) -0.0032(16) 0.0037(17) -0.0063(17)
O3 0.042(3) 0.022(2) 0.021(2) -0.0031(19) 0.0089(19) -0.016(2)
O4 0.023(2) 0.054(3) 0.014(2) 0.001(2) -0.0012(17) -0.014(2)
O5 0.022(2) 0.045(3) 0.023(2) 0.004(2) -0.0057(18) -0.014(2)
O6 0.022(2) 0.078(4) 0.015(2) 0.005(2) -0.0042(17) -0.021(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
Pb1 O2 2.473(4) 2_665 ?
Pb1 O2 2.486(4) . ?
Pb1 O4 2.569(4) 2_665 ?
Pb1 O5 2.572(4) . ?
Pb1 O1 2.657(5) 1_545 ?
Pb1 O3 2.714(5) . ?
Pb1 P1 3.1873(17) . ?
P1 O1 1.495(5) . ?
P1 O3 1.528(5) . ?
P1 O2 1.551(4) . ?
P1 C1 1.842(8) . ?
P2 O4 1.502(5) . ?
P2 O5 1.504(5) . ?
P2 O6 1.569(4) . ?
P2 C1 1.828(8) . ?
N1 C2 1.419(10) . ?
N1 C3 1.508(9) . ?
N1 C1 1.557(10) . ?
N1 H1B 0.9100 . ?
N1' C2 1.429(10) . ?
N1' C3 1.503(9) . ?
N1' C1 1.567(10) . ?
N1' H1'A 0.9100 . ?
C1 H1A 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O1 Pb1 2.657(5) 1_565 ?
O2 Pb1 2.473(4) 2_665 ?
O4 Pb1 2.569(4) 2_665 ?
O6 H6A 0.8200 . ?

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
O2 Pb1 O2 74.95(15) 2_665 . ?
O2 Pb1 O4 75.34(14) 2_665 2_665 ?
O2 Pb1 O4 78.96(15) . 2_665 ?
O2 Pb1 O5 81.36(14) 2_665 . ?
O2 Pb1 O5 75.76(14) . . ?
O4 Pb1 O5 149.23(15) 2_665 . ?
O2 Pb1 O1 81.07(14) 2_665 1_545 ?
O2 Pb1 O1 146.33(16) . 1_545 ?
O4 Pb1 O1 117.47(16) 2_665 1_545 ?
O5 Pb1 O1 77.57(17) . 1_545 ?
O2 Pb1 O3 127.55(14) 2_665 . ?
O2 Pb1 O3 56.41(13) . . ?
O4 Pb1 O3 109.84(15) 2_665 . ?
O5 Pb1 O3 69.56(15) . . ?
O1 Pb1 O3 130.02(14) 1_545 . ?
O2 Pb1 P1 99.82(10) 2_665 . ?
O2 Pb1 P1 28.45(9) . . ?
O4 Pb1 P1 98.42(12) 2_665 . ?
O5 Pb1 P1 65.88(12) . . ?
O1 Pb1 P1 142.71(12) 1_545 . ?
O3 Pb1 P1 28.59(10) . . ?
O1 P1 O3 115.6(3) . . ?
O1 P1 O2 115.9(3) . . ?
O3 P1 O2 106.4(3) . . ?
O1 P1 C1 108.2(3) . . ?
O3 P1 C1 103.7(3) . . ?
O2 P1 C1 105.9(3) . . ?
O1 P1 Pb1 147.4(2) . . ?
O3 P1 Pb1 58.23(18) . . ?
O2 P1 Pb1 49.78(16) . . ?
C1 P1 Pb1 104.3(2) . . ?
O4 P2 O5 117.8(3) . . ?
O4 P2 O6 105.7(3) . . ?
O5 P2 O6 112.0(3) . . ?
O4 P2 C1 109.0(3) . . ?
O5 P2 C1 105.5(3) . . ?
O6 P2 C1 106.1(3) . . ?
C2 N1 C3 113.5(7) . . ?
C2 N1 C1 111.4(7) . . ?
C3 N1 C1 112.3(6) . . ?
C2 N1 H1B 106.4 . . ?
C3 N1 H1B 106.4 . . ?
C1 N1 H1B 106.4 . . ?
C2 N1' C3 113.2(7) . . ?
C2 N1' C1 110.3(6) . . ?
C3 N1' C1 112.1(6) . . ?
C2 N1' H1'A 107.0 . . ?
C3 N1' H1'A 107.0 . . ?
C1 N1' H1'A 107.0 . . ?
N1 C1 N1' 31.9(4) . . ?
N1 C1 P2 98.9(5) . . ?
N1' C1 P2 129.2(6) . . ?
N1 C1 P1 126.9(5) . . ?
N1' C1 P1 100.5(5) . . ?
P2 C1 P1 110.9(3) . . ?
N1 C1 H1A 106.1 . . ?
N1' C1 H1A 101.9 . . ?
P2 C1 H1A 106.1 . . ?
P1 C1 H1A 106.1 . . ?
N1 C2 N1' 35.0(5) . . ?
N1 C2 H2A 109.5 . . ?
N1' C2 H2A 119.8 . . ?
N1 C2 H2B 109.5 . . ?
N1' C2 H2B 126.0 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
N1' C2 H2C 74.6 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1' C3 N1 33.1(5) . . ?
N1' C3 H3A 119.9 . . ?
N1 C3 H3A 109.5 . . ?
N1' C3 H3B 76.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1' C3 H3C 125.0 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 O1 Pb1 171.5(3) . 1_565 ?
P1 O2 Pb1 140.0(3) . 2_665 ?
P1 O2 Pb1 101.8(2) . . ?
Pb1 O2 Pb1 105.05(15) 2_665 . ?
P1 O3 Pb1 93.2(2) . . ?
P2 O4 Pb1 125.7(2) . 2_665 ?
P2 O5 Pb1 124.2(2) . . ?
P2 O6 H6A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.263

#===END

#============================================================================
data_2
_database_code_depnum_ccdc_archive 'CCDC 749444'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H18 Ba2 N2 O12 P4'
_chemical_formula_weight         708.78

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9531(3)
_cell_length_b                   9.1700(3)
_cell_length_c                   10.6859(3)
_cell_angle_alpha                102.6940(10)
_cell_angle_beta                 91.8520(10)
_cell_angle_gamma                90.5510(10)
_cell_volume                     855.30(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9874
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3334
_reflns_number_gt                3093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+2.6112P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3334
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.43092(2) 0.85897(2) 0.32111(2) 0.01336(9) Uani 1 1 d . . .
Ba2 Ba 0.04888(2) 1.14432(2) 0.18096(2) 0.01348(9) Uani 1 1 d . . .
P1 P 0.68898(11) 1.23247(11) 0.41056(9) 0.0156(2) Uani 1 1 d . . .
P2 P 0.35212(11) 1.28222(11) 0.41292(10) 0.0159(2) Uani 1 1 d . . .
P3 P 0.11073(12) 0.71547(11) 0.10391(9) 0.0162(2) Uani 1 1 d . . .
P4 P -0.22056(11) 0.77828(11) 0.07441(9) 0.0151(2) Uani 1 1 d . . .
N1 N 0.5078(4) 1.3024(4) 0.2020(3) 0.0243(8) Uani 1 1 d . . .
H11A H 0.4088 1.3149 0.1861 0.029 Uiso 1 1 calc R . .
N2 N -0.1100(4) 0.7064(4) 0.2963(3) 0.0228(7) Uani 1 1 d . . .
H22A H -0.2109 0.6980 0.3013 0.027 Uiso 1 1 calc R . .
C1 C 0.5287(5) 1.3266(4) 0.3469(4) 0.0176(8) Uani 1 1 d . . .
H1A H 0.5461 1.4342 0.3790 0.021 Uiso 1 1 calc R . .
C2 C 0.5445(6) 1.1498(5) 0.1273(4) 0.0276(10) Uani 1 1 d . . .
H2A H 0.5271 1.1449 0.0374 0.041 Uiso 1 1 calc R . .
H2B H 0.4824 1.0766 0.1534 0.041 Uiso 1 1 calc R . .
H2C H 0.6477 1.1299 0.1433 0.041 Uiso 1 1 calc R . .
C3 C 0.5885(6) 1.4185(5) 0.1521(4) 0.0309(10) Uani 1 1 d . . .
H3A H 0.5726 1.4005 0.0606 0.046 Uiso 1 1 calc R . .
H3B H 0.6935 1.4147 0.1723 0.046 Uiso 1 1 calc R . .
H3C H 0.5518 1.5153 0.1909 0.046 Uiso 1 1 calc R . .
C4 C -0.0795(5) 0.6797(4) 0.1543(4) 0.0185(8) Uani 1 1 d . . .
H4A H -0.0996 0.5729 0.1200 0.022 Uiso 1 1 calc R . .
C5 C -0.0463(6) 0.5873(5) 0.3534(4) 0.0290(10) Uani 1 1 d . . .
H5A H -0.0674 0.6066 0.4430 0.044 Uiso 1 1 calc R . .
H5B H 0.0599 0.5850 0.3436 0.044 Uiso 1 1 calc R . .
H5C H -0.0899 0.4926 0.3108 0.044 Uiso 1 1 calc R . .
C6 C -0.0678(5) 0.8579(5) 0.3734(4) 0.0253(9) Uani 1 1 d . . .
H6A H -0.0917 0.8645 0.4613 0.038 Uiso 1 1 calc R . .
H6B H -0.1220 0.9320 0.3405 0.038 Uiso 1 1 calc R . .
H6C H 0.0376 0.8748 0.3679 0.038 Uiso 1 1 calc R . .
O1 O 0.8207(3) 1.2345(3) 0.3281(3) 0.0259(7) Uani 1 1 d . . .
O2 O 0.6319(3) 1.0789(3) 0.4213(3) 0.0192(6) Uani 1 1 d . . .
O3 O 0.7118(3) 1.3288(3) 0.5474(3) 0.0204(6) Uani 1 1 d . . .
O4 O 0.2404(3) 1.3967(3) 0.3740(3) 0.0228(6) Uani 1 1 d . . .
H4B H 0.2697 1.4821 0.4062 0.034 Uiso 1 1 calc R . .
O5 O 0.3761(3) 1.3043(3) 0.5554(3) 0.0210(6) Uani 1 1 d . . .
O6 O 0.2973(3) 1.1300(3) 0.3400(3) 0.0221(6) Uani 1 1 d . . .
O7 O 0.0949(3) 0.6842(3) -0.0391(3) 0.0217(6) Uani 1 1 d . . .
O8 O 0.1678(3) 0.8673(3) 0.1735(3) 0.0217(6) Uani 1 1 d . . .
O9 O 0.2205(3) 0.6030(3) 0.1509(3) 0.0232(6) Uani 1 1 d . . .
H9A H 0.2052 0.5185 0.1071 0.035 Uiso 1 1 calc R . .
O10 O -0.2416(3) 0.6814(3) -0.0621(3) 0.0192(6) Uani 1 1 d . . .
O11 O -0.1522(3) 0.9289(3) 0.0682(3) 0.0195(6) Uani 1 1 d . . .
O12 O -0.3576(3) 0.7827(3) 0.1540(3) 0.0245(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ba1 0.01576(13) 0.01215(13) 0.01267(13) 0.00364(9) 0.00133(8) 0.00152(9)
Ba2 0.01503(13) 0.01298(13) 0.01318(13) 0.00437(9) 0.00111(8) 0.00097(9)
P1 0.0175(5) 0.0142(5) 0.0146(5) 0.0015(4) 0.0039(4) -0.0023(4)
P2 0.0199(5) 0.0121(5) 0.0152(5) 0.0025(4) -0.0051(4) 0.0013(4)
P3 0.0206(5) 0.0125(5) 0.0146(5) 0.0020(4) -0.0040(4) 0.0015(4)
P4 0.0176(5) 0.0132(5) 0.0139(5) 0.0013(4) 0.0041(4) -0.0014(4)
N1 0.030(2) 0.0242(18) 0.0193(17) 0.0065(14) -0.0013(14) 0.0000(15)
N2 0.0250(19) 0.0241(18) 0.0205(18) 0.0072(14) 0.0014(14) -0.0002(15)
C1 0.025(2) 0.0153(19) 0.0119(18) 0.0019(15) 0.0000(15) -0.0039(16)
C2 0.042(3) 0.025(2) 0.013(2) -0.0001(17) -0.0011(18) 0.0059(19)
C3 0.041(3) 0.031(2) 0.025(2) 0.0131(19) 0.005(2) -0.005(2)
C4 0.030(2) 0.0136(18) 0.0123(18) 0.0032(14) -0.0012(15) -0.0002(16)
C5 0.036(3) 0.033(2) 0.023(2) 0.0147(19) 0.0041(18) 0.011(2)
C6 0.033(2) 0.023(2) 0.017(2) -0.0021(17) 0.0059(17) -0.0059(18)
O1 0.0251(16) 0.0282(16) 0.0249(16) 0.0057(13) 0.0094(12) -0.0018(13)
O2 0.0232(15) 0.0132(13) 0.0213(14) 0.0038(11) 0.0018(11) -0.0022(11)
O3 0.0269(16) 0.0156(13) 0.0167(14) -0.0002(11) 0.0006(11) -0.0061(11)
O4 0.0284(16) 0.0147(14) 0.0241(15) 0.0031(12) -0.0084(12) 0.0034(12)
O5 0.0224(15) 0.0226(15) 0.0173(14) 0.0031(11) -0.0028(11) 0.0037(12)
O6 0.0260(16) 0.0142(14) 0.0238(15) 0.0000(11) -0.0056(12) 0.0006(12)
O7 0.0245(16) 0.0234(15) 0.0169(14) 0.0038(12) -0.0020(11) 0.0054(12)
O8 0.0238(15) 0.0153(14) 0.0243(15) 0.0016(11) -0.0051(12) -0.0006(11)
O9 0.0308(17) 0.0159(14) 0.0217(15) 0.0028(12) -0.0090(12) 0.0043(12)
O10 0.0235(15) 0.0168(14) 0.0163(14) 0.0013(11) 0.0015(11) -0.0006(11)
O11 0.0220(15) 0.0143(14) 0.0223(15) 0.0044(11) 0.0020(11) -0.0008(11)
O12 0.0247(16) 0.0276(16) 0.0208(15) 0.0036(12) 0.0090(12) -0.0009(12)

_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 O12 2.638(3) 1_655 ?
Ba1 O2 2.703(3) . ?
Ba1 O6 2.739(3) . ?
Ba1 O2 2.764(3) 2_676 ?
Ba1 O3 2.776(3) 2_676 ?
Ba1 O5 2.782(3) 2_676 ?
Ba1 O8 2.803(3) . ?
Ba1 O9 3.191(3) . ?
Ba1 P1 3.3639(10) 2_676 ?
Ba1 P3 3.6730(10) . ?
Ba1 Ba1 4.2573(4) 2_676 ?
Ba1 Ba2 4.7278(3) . ?
Ba2 O1 2.646(3) 1_455 ?
Ba2 O11 2.710(3) . ?
Ba2 O7 2.718(3) 2_575 ?
Ba2 O8 2.750(3) . ?
Ba2 O6 2.777(3) . ?
Ba2 O11 2.790(3) 2_575 ?
Ba2 O10 2.850(3) 2_575 ?
Ba2 O4 3.186(3) . ?
Ba2 P4 3.3784(10) 2_575 ?
Ba2 P2 3.6380(10) . ?
Ba2 Ba2 4.2387(4) 2_575 ?
P1 O1 1.497(3) . ?
P1 O2 1.523(3) . ?
P1 O3 1.539(3) . ?
P1 C1 1.867(4) . ?
P1 Ba1 3.3639(10) 2_676 ?
P2 O5 1.499(3) . ?
P2 O6 1.510(3) . ?
P2 O4 1.569(3) . ?
P2 C1 1.830(4) . ?
P3 O7 1.493(3) . ?
P3 O8 1.503(3) . ?
P3 O9 1.580(3) . ?
P3 C4 1.851(4) . ?
P4 O12 1.511(3) . ?
P4 O11 1.521(3) . ?
P4 O10 1.537(3) . ?
P4 C4 1.853(4) . ?
P4 Ba2 3.3785(10) 2_575 ?
N1 C3 1.483(6) . ?
N1 C2 1.496(5) . ?
N1 C1 1.521(5) . ?
N1 H11A 0.9100 . ?
N2 C5 1.474(5) . ?
N2 C6 1.489(5) . ?
N2 C4 1.517(5) . ?
N2 H22A 0.9100 . ?
C1 H1A 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O1 Ba2 2.646(3) 1_655 ?
O2 Ba1 2.763(3) 2_676 ?
O3 Ba1 2.776(3) 2_676 ?
O4 H4B 0.8200 . ?
O5 Ba1 2.782(3) 2_676 ?
O7 Ba2 2.718(3) 2_575 ?
O9 H9A 0.8200 . ?
O10 Ba2 2.850(3) 2_575 ?
O11 Ba2 2.790(3) 2_575 ?
O12 Ba1 2.638(3) 1_455 ?

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
O12 Ba1 O2 81.49(9) 1_655 . ?
O12 Ba1 O6 118.90(9) 1_655 . ?
O2 Ba1 O6 70.99(9) . . ?
O12 Ba1 O2 144.69(9) 1_655 2_676 ?
O2 Ba1 O2 77.71(9) . 2_676 ?
O6 Ba1 O2 80.51(8) . 2_676 ?
O12 Ba1 O3 126.16(9) 1_655 2_676 ?
O2 Ba1 O3 126.53(8) . 2_676 ?
O6 Ba1 O3 113.93(9) . 2_676 ?
O2 Ba1 O3 53.09(8) 2_676 2_676 ?
O12 Ba1 O5 77.14(9) 1_655 2_676 ?
O2 Ba1 O5 81.38(9) . 2_676 ?
O6 Ba1 O5 144.38(8) . 2_676 ?
O2 Ba1 O5 71.80(8) 2_676 2_676 ?
O3 Ba1 O5 65.75(9) 2_676 2_676 ?
O12 Ba1 O8 105.42(9) 1_655 . ?
O2 Ba1 O8 130.04(8) . . ?
O6 Ba1 O8 62.39(9) . . ?
O2 Ba1 O8 109.82(9) 2_676 . ?
O3 Ba1 O8 89.66(9) 2_676 . ?
O5 Ba1 O8 148.56(8) 2_676 . ?
O12 Ba1 O9 88.95(9) 1_655 . ?
O2 Ba1 O9 168.87(8) . . ?
O6 Ba1 O9 109.32(8) . . ?
O2 Ba1 O9 113.41(8) 2_676 . ?
O3 Ba1 O9 64.02(8) 2_676 . ?
O5 Ba1 O9 102.12(8) 2_676 . ?
O8 Ba1 O9 47.39(8) . . ?
O12 Ba1 P1 138.88(7) 1_655 2_676 ?
O2 Ba1 P1 100.91(6) . 2_676 ?
O6 Ba1 P1 100.10(7) . 2_676 ?
O2 Ba1 P1 26.54(6) 2_676 2_676 ?
O3 Ba1 P1 26.92(6) 2_676 2_676 ?
O5 Ba1 P1 62.95(6) 2_676 2_676 ?
O8 Ba1 P1 103.81(6) . 2_676 ?
O9 Ba1 P1 90.04(6) . 2_676 ?
O12 Ba1 P3 97.44(7) 1_655 . ?
O2 Ba1 P3 150.55(6) . . ?
O6 Ba1 P3 84.31(6) . . ?
O2 Ba1 P3 114.56(6) 2_676 . ?
O3 Ba1 P3 77.73(6) 2_676 . ?
O5 Ba1 P3 127.33(6) 2_676 . ?
O8 Ba1 P3 22.03(6) . . ?
O9 Ba1 P3 25.40(5) . . ?
P1 Ba1 P3 98.96(2) 2_676 . ?
O12 Ba1 Ba1 115.83(7) 1_655 2_676 ?
O2 Ba1 Ba1 39.36(6) . 2_676 ?
O6 Ba1 Ba1 71.71(6) . 2_676 ?
O2 Ba1 Ba1 38.35(6) 2_676 2_676 ?
O3 Ba1 Ba1 89.32(6) 2_676 2_676 ?
O5 Ba1 Ba1 72.67(6) 2_676 2_676 ?
O8 Ba1 Ba1 128.94(6) . 2_676 ?
O9 Ba1 Ba1 151.75(6) . 2_676 ?
P1 Ba1 Ba1 62.578(18) 2_676 2_676 ?
P3 Ba1 Ba1 145.355(18) . 2_676 ?
O12 Ba1 Ba2 113.69(7) 1_655 . ?
O2 Ba1 Ba2 99.95(6) . . ?
O6 Ba1 Ba2 31.25(6) . . ?
O2 Ba1 Ba2 97.88(6) 2_676 . ?
O3 Ba1 Ba2 105.66(6) 2_676 . ?
O5 Ba1 Ba2 169.17(6) 2_676 . ?
O8 Ba1 Ba2 31.30(6) . . ?
O9 Ba1 Ba2 78.62(5) . . ?
P1 Ba1 Ba2 106.350(19) 2_676 . ?
P3 Ba1 Ba2 53.321(16) . . ?
Ba1 Ba1 Ba2 101.461(8) 2_676 . ?
O1 Ba2 O11 81.66(9) 1_455 . ?
O1 Ba2 O7 79.71(9) 1_455 2_575 ?
O11 Ba2 O7 84.86(9) . 2_575 ?
O1 Ba2 O8 119.89(9) 1_455 . ?
O11 Ba2 O8 70.37(8) . . ?
O7 Ba2 O8 144.20(9) 2_575 . ?
O1 Ba2 O6 107.95(9) 1_455 . ?
O11 Ba2 O6 130.28(8) . . ?
O7 Ba2 O6 144.33(9) 2_575 . ?
O8 Ba2 O6 62.59(9) . . ?
O1 Ba2 O11 146.58(9) 1_455 2_575 ?
O11 Ba2 O11 79.16(9) . 2_575 ?
O7 Ba2 O11 71.56(8) 2_575 2_575 ?
O8 Ba2 O11 78.52(8) . 2_575 ?
O6 Ba2 O11 105.34(9) . 2_575 ?
O1 Ba2 O10 128.32(9) 1_455 2_575 ?
O11 Ba2 O10 128.51(8) . 2_575 ?
O7 Ba2 O10 65.49(9) 2_575 2_575 ?
O8 Ba2 O10 110.39(9) . 2_575 ?
O6 Ba2 O10 84.20(9) . 2_575 ?
O11 Ba2 O10 52.54(8) 2_575 2_575 ?
O1 Ba2 O4 86.19(9) 1_455 . ?
O11 Ba2 O4 166.04(8) . . ?
O7 Ba2 O4 99.74(8) 2_575 . ?
O8 Ba2 O4 110.54(8) . . ?
O6 Ba2 O4 47.98(8) . . ?
O11 Ba2 O4 114.78(8) 2_575 . ?
O10 Ba2 O4 64.91(8) 2_575 . ?
O1 Ba2 P4 140.04(7) 1_455 2_575 ?
O11 Ba2 P4 102.21(6) . 2_575 ?
O7 Ba2 P4 61.36(6) 2_575 2_575 ?
O8 Ba2 P4 98.25(7) . 2_575 ?
O6 Ba2 P4 99.55(7) . 2_575 ?
O11 Ba2 P4 26.40(6) 2_575 2_575 ?
O10 Ba2 P4 26.90(6) 2_575 2_575 ?
O4 Ba2 P4 91.50(6) . 2_575 ?
O1 Ba2 P2 98.74(7) 1_455 . ?
O11 Ba2 P2 151.20(6) . . ?
O7 Ba2 P2 123.71(6) 2_575 . ?
O8 Ba2 P2 85.06(6) . . ?
O6 Ba2 P2 22.50(6) . . ?
O11 Ba2 P2 111.17(6) 2_575 . ?
O10 Ba2 P2 73.47(6) 2_575 . ?
O4 Ba2 P2 25.49(5) . . ?
P4 Ba2 P2 95.80(2) 2_575 . ?
O1 Ba2 Ba2 117.17(7) 1_455 2_575 ?
O11 Ba2 Ba2 40.27(6) . 2_575 ?
O7 Ba2 Ba2 74.60(6) 2_575 2_575 ?
O8 Ba2 Ba2 69.77(6) . 2_575 ?
O6 Ba2 Ba2 125.97(6) . 2_575 ?
O11 Ba2 Ba2 38.89(6) 2_575 2_575 ?
O10 Ba2 Ba2 89.87(5) 2_575 2_575 ?
O4 Ba2 Ba2 153.67(6) . 2_575 ?
P4 Ba2 Ba2 62.981(17) 2_575 2_575 ?
P2 Ba2 Ba2 142.930(18) . 2_575 ?
O1 Ba2 Ba1 120.34(7) 1_455 . ?
O11 Ba2 Ba1 101.69(6) . . ?
O7 Ba2 Ba1 159.42(6) 2_575 . ?
O8 Ba2 Ba1 31.98(6) . . ?
O6 Ba2 Ba1 30.77(6) . . ?
O11 Ba2 Ba1 90.36(6) 2_575 . ?
O10 Ba2 Ba1 95.93(6) 2_575 . ?
O4 Ba2 Ba1 78.59(5) . . ?
P4 Ba2 Ba1 98.085(18) 2_575 . ?
P2 Ba2 Ba1 53.131(16) . . ?
Ba2 Ba2 Ba1 97.679(8) 2_575 . ?
O1 P1 O2 116.16(17) . . ?
O1 P1 O3 113.69(17) . . ?
O2 P1 O3 107.89(16) . . ?
O1 P1 C1 109.48(18) . . ?
O2 P1 C1 106.63(17) . . ?
O3 P1 C1 101.82(17) . . ?
O1 P1 Ba1 144.73(13) . 2_676 ?
O2 P1 Ba1 54.17(11) . 2_676 ?
O3 P1 Ba1 54.75(11) . 2_676 ?
C1 P1 Ba1 105.67(12) . 2_676 ?
O5 P2 O6 117.32(17) . . ?
O5 P2 O4 112.93(16) . . ?
O6 P2 O4 105.65(16) . . ?
O5 P2 C1 107.68(17) . . ?
O6 P2 C1 108.77(18) . . ?
O4 P2 C1 103.61(18) . . ?
O5 P2 Ba2 135.97(12) . . ?
O6 P2 Ba2 44.75(11) . . ?
O4 P2 Ba2 60.93(11) . . ?
C1 P2 Ba2 116.20(13) . . ?
O7 P3 O8 118.25(17) . . ?
O7 P3 O9 111.74(16) . . ?
O8 P3 O9 104.27(16) . . ?
O7 P3 C4 103.62(17) . . ?
O8 P3 C4 110.65(18) . . ?
O9 P3 C4 108.11(18) . . ?
O7 P3 Ba1 130.75(13) . . ?
O8 P3 Ba1 44.39(11) . . ?
O9 P3 Ba1 60.00(11) . . ?
C4 P3 Ba1 125.46(13) . . ?
O12 P4 O11 116.12(17) . . ?
O12 P4 O10 113.60(17) . . ?
O11 P4 O10 109.48(16) . . ?
O12 P4 C4 104.71(18) . . ?
O11 P4 C4 107.14(18) . . ?
O10 P4 C4 104.83(17) . . ?
O12 P4 Ba2 150.16(13) . 2_575 ?
O11 P4 Ba2 54.66(11) . 2_575 ?
O10 P4 Ba2 57.02(11) . 2_575 ?
C4 P4 Ba2 105.11(13) . 2_575 ?
C3 N1 C2 110.4(4) . . ?
C3 N1 C1 111.5(3) . . ?
C2 N1 C1 115.5(3) . . ?
C3 N1 H11A 106.3 . . ?
C2 N1 H11A 106.3 . . ?
C1 N1 H11A 106.3 . . ?
C5 N2 C6 111.8(4) . . ?
C5 N2 C4 111.1(3) . . ?
C6 N2 C4 115.4(3) . . ?
C5 N2 H22A 105.9 . . ?
C6 N2 H22A 105.9 . . ?
C4 N2 H22A 105.9 . . ?
N1 C1 P2 108.6(3) . . ?
N1 C1 P1 117.6(3) . . ?
P2 C1 P1 111.5(2) . . ?
N1 C1 H1A 106.1 . . ?
P2 C1 H1A 106.1 . . ?
P1 C1 H1A 106.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 P3 119.3(3) . . ?
N2 C4 P4 109.2(3) . . ?
P3 C4 P4 110.7(2) . . ?
N2 C4 H4A 105.5 . . ?
P3 C4 H4A 105.5 . . ?
P4 C4 H4A 105.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 O1 Ba2 161.37(19) . 1_655 ?
P1 O2 Ba1 143.55(17) . . ?
P1 O2 Ba1 99.29(13) . 2_676 ?
Ba1 O2 Ba1 102.29(9) . 2_676 ?
P1 O3 Ba1 98.33(13) . 2_676 ?
P2 O4 Ba2 93.59(12) . . ?
P2 O4 H4B 109.5 . . ?
Ba2 O4 H4B 156.0 . . ?
P2 O5 Ba1 125.57(16) . 2_676 ?
P2 O6 Ba1 128.66(16) . . ?
P2 O6 Ba2 112.75(14) . . ?
Ba1 O6 Ba2 117.98(10) . . ?
P3 O7 Ba2 126.39(16) . 2_575 ?
P3 O8 Ba2 129.67(16) . . ?
P3 O8 Ba1 113.58(15) . . ?
Ba2 O8 Ba1 116.72(10) . . ?
P3 O9 Ba1 94.60(13) . . ?
P3 O9 H9A 109.5 . . ?
Ba1 O9 H9A 152.6 . . ?
P4 O10 Ba2 96.08(13) . 2_575 ?
P4 O11 Ba2 144.59(17) . . ?
P4 O11 Ba2 98.95(13) . 2_575 ?
Ba2 O11 Ba2 100.84(9) . 2_575 ?
P4 O12 Ba1 165.28(18) . 1_455 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.137

#===END