#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309660
loop_
_publ_author_name
'Jesús Morales-Juárez'
'Raymundo Cea-Olivares'
'Mónica M. Moya-Cabrera'
'Vojtech Jancik'
'Verónica García-Montalvo'
'Rubén A. Toscano'
_publ_section_title
;
Oxidative Degradation of Ethers Promoted by Strontium and Barium
Tetraphenylimidodiphosphinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6924
_journal_page_last               6926
_journal_paper_doi               10.1021/ic050724h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C104 H96 Ba2 N4 O14 P8'
_chemical_formula_weight         2148.29
_chemical_name_systematic
; 
catena-Poly[bis(μ-(4-hydroxy-butyric acid-O,O")-bis(μ₂-
(tetraphenylimidophosphinato-O,O,O'))-(tetraphenylimidophosphinato-
O,O')-dibarium  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.106(2)
_cell_angle_beta                 98.516(2)
_cell_angle_gamma                106.300(1)
_cell_formula_units_Z            1
_cell_length_a                   10.678(1)
_cell_length_b                   14.646(1)
_cell_length_c                   18.326(1)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.33
_cell_volume                     2506.7(3)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23C (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL V 6.10 (Bruker, 1999)'
_computing_publication_material  'SHELXTL V 6.10 (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL V 6.10 (Bruker, 1999)'
_computing_structure_solution    'SHELXTL V 6.10 (Bruker, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'ψ and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45840
_diffrn_reflns_theta_full        32.75
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   'analytical: face-indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         17920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0215P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7005
_reflns_number_total             17920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic050724hsi20050506_081704.cif
_cod_data_source_block           03COR248
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2506.6(3)
_cod_database_code               4309660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.61249(3) 0.57091(2) 0.622303(18) 0.04853(10) Uani 1 1 d . . .
P1 P 0.45777(13) 0.27013(9) 0.50885(7) 0.0464(3) Uani 1 1 d . . .
P2 P 0.54662(15) 0.33981(10) 0.68134(8) 0.0529(4) Uani 1 1 d . . .
P3 P 0.85502(12) 0.75589(9) 0.83801(7) 0.0417(3) Uani 1 1 d . . .
P4 P 0.58768(12) 0.77369(9) 0.81418(7) 0.0429(3) Uani 1 1 d . . .
O1 O 0.4807(3) 0.3715(2) 0.49889(17) 0.0492(8) Uani 1 1 d . . .
O2 O 0.6032(4) 0.4539(2) 0.70250(19) 0.0671(11) Uani 1 1 d . . .
O3 O 0.8325(3) 0.6806(2) 0.75431(17) 0.0470(8) Uani 1 1 d . . .
O4 O 0.5358(3) 0.7068(2) 0.72695(17) 0.0506(8) Uani 1 1 d . . .
N1 N 0.4536(4) 0.2672(3) 0.5937(2) 0.0560(11) Uani 1 1 d . . .
N2 N 0.7365(4) 0.7933(3) 0.8587(2) 0.0503(10) Uani 1 1 d . . .
C1 C 0.2966(5) 0.1774(3) 0.4432(3) 0.0495(12) Uani 1 1 d . . .
C2 C 0.1978(6) 0.1273(5) 0.4711(4) 0.0812(18) Uani 1 1 d . . .
H2 H 0.2119 0.1397 0.5253 0.080 Uiso 1 1 calc R . .
C3 C 0.0752(7) 0.0570(6) 0.4161(6) 0.127(3) Uani 1 1 d . . .
H3 H 0.0072 0.0225 0.4341 0.080 Uiso 1 1 calc R . .
C4 C 0.0539(9) 0.0382(6) 0.3357(5) 0.116(3) Uani 1 1 d . . .
H4 H -0.0275 -0.0090 0.2995 0.080 Uiso 1 1 calc R . .
C5 C 0.1490(9) 0.0872(5) 0.3108(5) 0.101(3) Uani 1 1 d . . .
H5 H 0.1340 0.0752 0.2567 0.080 Uiso 1 1 calc R . .
C6 C 0.2694(6) 0.1553(4) 0.3622(3) 0.0665(16) Uani 1 1 d . . .
H6 H 0.3355 0.1880 0.3422 0.080 Uiso 1 1 calc R . .
C7 C 0.5805(6) 0.2178(4) 0.4709(3) 0.0649(15) Uani 1 1 d . . .
C8 C 0.5794(8) 0.1224(6) 0.4680(4) 0.114(3) Uani 1 1 d . . .
H8 H 0.5134 0.0846 0.4853 0.080 Uiso 1 1 calc R . .
C9 C 0.6725(11) 0.0812(8) 0.4407(6) 0.151(4) Uani 1 1 d . . .
H9 H 0.6707 0.0171 0.4400 0.080 Uiso 1 1 calc R . .
C10 C 0.7666(11) 0.1364(9) 0.4148(8) 0.186(6) Uani 1 1 d . . .
H10 H 0.8331 0.1115 0.3983 0.080 Uiso 1 1 calc R . .
C11 C 0.7649(8) 0.2270(8) 0.4127(6) 0.166(4) Uani 1 1 d . . .
H11 H 0.8265 0.2615 0.3912 0.080 Uiso 1 1 calc R . .
C12 C 0.6746(7) 0.2694(5) 0.4417(5) 0.108(3) Uani 1 1 d . . .
H12 H 0.6772 0.3333 0.4415 0.080 Uiso 1 1 calc R . .
C13 C 0.4401(5) 0.3171(4) 0.7468(3) 0.0485(12) Uani 1 1 d . . .
C14 C 0.4320(6) 0.3969(4) 0.8090(3) 0.0770(17) Uani 1 1 d . . .
H14 H 0.4833 0.4643 0.8180 0.080 Uiso 1 1 calc R . .
C15 C 0.3511(7) 0.3808(6) 0.8582(4) 0.095(2) Uani 1 1 d . . .
H15 H 0.3471 0.4372 0.8989 0.080 Uiso 1 1 calc R . .
C16 C 0.2776(7) 0.2852(6) 0.8485(4) 0.090(2) Uani 1 1 d . . .
H16 H 0.2228 0.2750 0.8823 0.080 Uiso 1 1 calc R . .
C17 C 0.2836(6) 0.2042(5) 0.7898(4) 0.085(2) Uani 1 1 d . . .
H17 H 0.2333 0.1376 0.7833 0.080 Uiso 1 1 calc R . .
C18 C 0.3645(6) 0.2187(4) 0.7382(3) 0.0720(17) Uani 1 1 d . . .
H18 H 0.3674 0.1617 0.6977 0.080 Uiso 1 1 calc R . .
C19 C 0.6829(6) 0.2954(4) 0.7038(3) 0.0612(15) Uani 1 1 d . . .
C20 C 0.6643(7) 0.1930(5) 0.6797(4) 0.097(2) Uani 1 1 d . . .
H20 H 0.5789 0.1440 0.6515 0.080 Uiso 1 1 calc R . .
C21 C 0.7707(10) 0.1614(7) 0.6968(6) 0.130(3) Uani 1 1 d . . .
H21 H 0.7569 0.0913 0.6802 0.080 Uiso 1 1 calc R . .
C22 C 0.8951(10) 0.2318(9) 0.7377(6) 0.133(4) Uani 1 1 d . . .
H22 H 0.9663 0.2094 0.7490 0.080 Uiso 1 1 calc R . .
C23 C 0.9178(9) 0.3308(8) 0.7617(5) 0.129(3) Uani 1 1 d . . .
H23 H 1.0043 0.3786 0.7891 0.080 Uiso 1 1 calc R . .
C24 C 0.8102(7) 0.3630(5) 0.7455(4) 0.095(2) Uani 1 1 d . . .
H24 H 0.8256 0.4334 0.7639 0.080 Uiso 1 1 calc R . .
C25 C 0.8968(4) 0.6993(3) 0.9080(3) 0.0431(11) Uani 1 1 d . . .
C26 C 0.8154(6) 0.6017(4) 0.8945(3) 0.0712(17) Uani 1 1 d . . .
H26 H 0.7455 0.5652 0.8478 0.080 Uiso 1 1 calc R . .
C27 C 0.8333(7) 0.5561(5) 0.9472(4) 0.095(2) Uani 1 1 d . . .
H27 H 0.7750 0.4900 0.9367 0.080 Uiso 1 1 calc R . .
C28 C 0.9372(7) 0.6077(5) 1.0157(4) 0.0813(19) Uani 1 1 d . . .
H28 H 0.9500 0.5772 1.0521 0.080 Uiso 1 1 calc R . .
C29 C 1.0215(6) 0.7043(5) 1.0299(3) 0.0700(16) Uani 1 1 d . . .
H29 H 1.0927 0.7398 1.0761 0.080 Uiso 1 1 calc R . .
C30 C 1.0023(5) 0.7501(4) 0.9763(3) 0.0561(13) Uani 1 1 d . . .
H30 H 1.0611 0.8158 0.9864 0.080 Uiso 1 1 calc R . .
C31 C 1.0037(4) 0.8664(3) 0.8604(3) 0.0414(11) Uani 1 1 d . . .
C32 C 1.1168(5) 0.8533(4) 0.8397(3) 0.0649(15) Uani 1 1 d . . .
H32 H 1.1161 0.7869 0.8136 0.080 Uiso 1 1 calc R . .
C33 C 1.2332(5) 0.9375(5) 0.8568(4) 0.0812(19) Uani 1 1 d . . .
H33 H 1.3090 0.9273 0.8414 0.080 Uiso 1 1 calc R . .
C34 C 1.2355(6) 1.0337(4) 0.8957(3) 0.0691(16) Uani 1 1 d . . .
H34 H 1.3131 1.0902 0.9072 0.080 Uiso 1 1 calc R . .
C35 C 1.1252(6) 1.0485(4) 0.9181(3) 0.0673(16) Uani 1 1 d . . .
H35 H 1.1281 1.1151 0.9457 0.080 Uiso 1 1 calc R . .
C36 C 1.0083(5) 0.9656(4) 0.9003(3) 0.0516(13) Uani 1 1 d . . .
H36 H 0.9325 0.9768 0.9152 0.080 Uiso 1 1 calc R . .
C37 C 0.4763(5) 0.7212(3) 0.8678(3) 0.0439(11) Uani 1 1 d . . .
C38 C 0.3387(5) 0.6928(4) 0.8403(3) 0.0607(14) Uani 1 1 d . . .
H38 H 0.3034 0.7010 0.7943 0.080 Uiso 1 1 calc R . .
C39 C 0.2518(5) 0.6523(4) 0.8798(4) 0.0723(17) Uani 1 1 d . . .
H39 H 0.1588 0.6325 0.8601 0.080 Uiso 1 1 calc R . .
C40 C 0.3021(7) 0.6416(4) 0.9468(4) 0.0727(17) Uani 1 1 d . . .
H40 H 0.2438 0.6155 0.9740 0.080 Uiso 1 1 calc R . .
C41 C 0.4383(6) 0.6687(4) 0.9754(3) 0.0672(16) Uani 1 1 d . . .
H41 H 0.4725 0.6604 1.0215 0.080 Uiso 1 1 calc R . .
C42 C 0.5248(5) 0.7083(3) 0.9360(3) 0.0543(13) Uani 1 1 d . . .
H42 H 0.6176 0.7266 0.9558 0.080 Uiso 1 1 calc R . .
C43 C 0.5778(5) 0.9004(3) 0.8328(3) 0.0456(12) Uani 1 1 d . . .
C44 C 0.6237(5) 0.9754(4) 0.9074(3) 0.0707(17) Uani 1 1 d . . .
H44 H 0.6568 0.9599 0.9500 0.080 Uiso 1 1 calc R . .
C45 C 0.6232(6) 1.0734(4) 0.9227(4) 0.0803(19) Uani 1 1 d . . .
H45 H 0.6555 1.1228 0.9748 0.080 Uiso 1 1 calc R . .
C46 C 0.5762(7) 1.0977(5) 0.8627(5) 0.087(2) Uani 1 1 d . . .
H46 H 0.5760 1.1642 0.8728 0.080 Uiso 1 1 calc R . .
C47 C 0.5291(7) 1.0254(5) 0.7873(5) 0.099(2) Uani 1 1 d . . .
H47 H 0.4967 1.0424 0.7454 0.080 Uiso 1 1 calc R . .
C48 C 0.5286(6) 0.9245(4) 0.7714(3) 0.0766(17) Uani 1 1 d . . .
H48 H 0.4949 0.8747 0.7195 0.080 Uiso 1 1 calc R . .
O5 O 0.8379(5) 0.5242(4) 0.5904(3) 0.1225(19) Uani 1 1 d . . .
O6 O 0.9911(4) 0.5872(3) 0.7064(3) 0.1105(16) Uani 1 1 d . . .
H6A H 0.9435 0.6210 0.7213 0.080 Uiso 1 1 calc R . .
C49 C 0.9422(8) 0.5304(6) 0.6302(4) 0.101(2) Uani 1 1 d . . .
C50 C 1.0313(8) 0.4739(8) 0.5972(5) 0.172(5) Uani 1 1 d . . .
H50A H 0.9718 0.4087 0.5553 0.080 Uiso 1 1 calc R . .
H50B H 1.0827 0.5130 0.5711 0.080 Uiso 1 1 calc R . .
C51 C 1.1231(9) 0.4511(7) 0.6439(6) 0.160(4) Uani 1 1 d . . .
H51A H 1.0731 0.3939 0.6560 0.080 Uiso 1 1 calc R . .
H51B H 1.1660 0.5102 0.6943 0.080 Uiso 1 1 calc R . .
C52 C 1.2330(9) 0.4235(10) 0.6084(6) 0.198(5) Uani 1 1 d . . .
H52A H 1.2789 0.3963 0.6412 0.080 Uiso 1 1 calc R . .
H52B H 1.1912 0.3691 0.5555 0.080 Uiso 1 1 calc R . .
O7 O 1.3309(5) 0.5071(5) 0.6019(5) 0.214(4) Uani 1 1 d . . .
H7 H 1.3710 0.5518 0.6466 0.080 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Ba1 O4 94.34(10) . . ?
O2 Ba1 O3 74.96(9) . . ?
O4 Ba1 O3 74.22(9) . . ?
O2 Ba1 O1 155.62(9) . 2_666 ?
O4 Ba1 O1 90.66(9) . 2_666 ?
O3 Ba1 O1 129.24(8) . 2_666 ?
O2 Ba1 O5 84.54(15) . . ?
O4 Ba1 O5 142.55(12) . . ?
O3 Ba1 O5 69.35(11) . . ?
O1 Ba1 O5 105.59(13) 2_666 . ?
O2 Ba1 O7 83.99(18) . 1_455 ?
O4 Ba1 O7 66.66(16) . 1_455 ?
O3 Ba1 O7 133.64(19) . 1_455 ?
O1 Ba1 O7 76.14(18) 2_666 1_455 ?
O5 Ba1 O7 149.44(16) . 1_455 ?
O2 Ba1 O1 78.45(9) . . ?
O4 Ba1 O1 135.75(9) . . ?
O3 Ba1 O1 141.41(9) . . ?
O1 Ba1 O1 81.34(9) 2_666 . ?
O5 Ba1 O1 80.82(12) . . ?
O7 Ba1 O1 69.17(16) 1_455 . ?
O2 Ba1 Ba1 117.37(7) . 2_666 ?
O4 Ba1 Ba1 119.03(6) . 2_666 ?
O3 Ba1 Ba1 158.97(6) . 2_666 ?
O1 Ba1 Ba1 41.26(6) 2_666 2_666 ?
O5 Ba1 Ba1 93.93(10) . 2_666 ?
O7 Ba1 Ba1 66.84(18) 1_455 2_666 ?
O1 Ba1 Ba1 40.08(6) . 2_666 ?
O1 P1 N1 118.92(19) . . ?
O1 P1 C1 109.4(2) . . ?
N1 P1 C1 104.5(2) . . ?
O1 P1 C7 107.7(2) . . ?
N1 P1 C7 111.1(2) . . ?
C1 P1 C7 104.2(2) . . ?
O2 P2 N1 118.64(19) . . ?
O2 P2 C19 109.1(2) . . ?
N1 P2 C19 109.5(2) . . ?
O2 P2 C13 108.1(2) . . ?
N1 P2 C13 104.6(2) . . ?
C19 P2 C13 106.1(2) . . ?
O3 P3 N2 117.86(19) . . ?
O3 P3 C31 108.5(2) . . ?
N2 P3 C31 109.2(2) . . ?
O3 P3 C25 109.03(19) . . ?
N2 P3 C25 106.6(2) . . ?
C31 P3 C25 104.9(2) . . ?
O4 P4 N2 118.7(2) . . ?
O4 P4 C43 110.8(2) . . ?
N2 P4 C43 105.7(2) . . ?
O4 P4 C37 109.24(19) . . ?
N2 P4 C37 107.2(2) . . ?
C43 P4 C37 104.1(2) . . ?
P1 O1 Ba1 134.86(16) . 2_666 ?
P1 O1 Ba1 125.86(16) . . ?
Ba1 O1 Ba1 98.66(9) 2_666 . ?
P2 O2 Ba1 134.67(18) . . ?
P3 O3 Ba1 134.61(17) . . ?
P4 O4 Ba1 135.52(17) . . ?
P1 N1 P2 132.8(3) . . ?
P3 N2 P4 137.2(3) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 P1 122.2(4) . . ?
C6 C1 P1 119.9(4) . . ?
C1 C2 C3 118.5(6) . . ?
C4 C3 C2 120.9(7) . . ?
C5 C4 C3 119.3(8) . . ?
C4 C5 C6 121.5(8) . . ?
C5 C6 C1 121.9(6) . . ?
C12 C7 C8 117.5(6) . . ?
C12 C7 P1 121.6(5) . . ?
C8 C7 P1 120.9(6) . . ?
C9 C8 C7 122.3(8) . . ?
C10 C9 C8 118.2(10) . . ?
C11 C10 C9 120.5(10) . . ?
C10 C11 C12 121.3(10) . . ?
C7 C12 C11 120.0(8) . . ?
C14 C13 C18 115.9(5) . . ?
C14 C13 P2 121.9(4) . . ?
C18 C13 P2 122.2(4) . . ?
C15 C14 C13 122.4(6) . . ?
C16 C15 C14 120.9(6) . . ?
C15 C16 C17 119.4(7) . . ?
C16 C17 C18 120.8(6) . . ?
C13 C18 C17 120.6(6) . . ?
C24 C19 C20 116.8(6) . . ?
C24 C19 P2 121.3(5) . . ?
C20 C19 P2 121.9(5) . . ?
C19 C20 C21 120.6(7) . . ?
C22 C21 C20 120.2(8) . . ?
C23 C22 C21 121.4(9) . . ?
C22 C23 C24 118.7(9) . . ?
C19 C24 C23 122.4(7) . . ?
C26 C25 C30 117.6(4) . . ?
C26 C25 P3 118.3(4) . . ?
C30 C25 P3 124.0(4) . . ?
C27 C26 C25 122.3(5) . . ?
C26 C27 C28 119.9(6) . . ?
C29 C28 C27 119.1(5) . . ?
C28 C29 C30 120.6(5) . . ?
C25 C30 C29 120.5(5) . . ?
C32 C31 C36 118.2(4) . . ?
C32 C31 P3 120.1(4) . . ?
C36 C31 P3 121.6(4) . . ?
C31 C32 C33 121.2(5) . . ?
C34 C33 C32 119.7(6) . . ?
C33 C34 C35 120.2(5) . . ?
C34 C35 C36 120.7(5) . . ?
C31 C36 C35 120.0(5) . . ?
C38 C37 C42 117.8(5) . . ?
C38 C37 P4 120.1(4) . . ?
C42 C37 P4 122.1(4) . . ?
C37 C38 C39 121.2(5) . . ?
C40 C39 C38 119.7(5) . . ?
C39 C40 C41 120.4(6) . . ?
C40 C41 C42 120.0(5) . . ?
C41 C42 C37 120.9(5) . . ?
C44 C43 C48 117.8(5) . . ?
C44 C43 P4 121.3(4) . . ?
C48 C43 P4 120.8(4) . . ?
C43 C44 C45 122.6(6) . . ?
C46 C45 C44 119.9(6) . . ?
C45 C46 C47 119.7(6) . . ?
C46 C47 C48 120.6(6) . . ?
C43 C48 C47 119.5(6) . . ?
C49 O5 Ba1 135.2(5) . . ?
O5 C49 O6 124.2(7) . . ?
O5 C49 C50 123.4(7) . . ?
O6 C49 C50 112.4(7) . . ?
C51 C50 C49 123.3(8) . . ?
C50 C51 C52 116.5(9) . . ?
O7 C52 C51 114.5(10) . . ?
C52 O7 Ba1 134.7(6) . 1_655 ?
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 O2 2.589(3) . ?
Ba1 O4 2.682(3) . ?
Ba1 O3 2.758(3) . ?
Ba1 O1 2.771(3) 2_666 ?
Ba1 O5 2.773(5) . ?
Ba1 O7 2.814(5) 1_455 ?
Ba1 O1 2.837(3) . ?
Ba1 Ba1 4.2537(6) 2_666 ?
P1 O1 1.511(3) . ?
P1 N1 1.576(4) . ?
P1 C1 1.805(5) . ?
P1 C7 1.809(6) . ?
P2 O2 1.499(3) . ?
P2 N1 1.585(4) . ?
P2 C19 1.800(6) . ?
P2 C13 1.815(5) . ?
P3 O3 1.504(3) . ?
P3 N2 1.562(4) . ?
P3 C31 1.800(4) . ?
P3 C25 1.807(5) . ?
P4 O4 1.493(3) . ?
P4 N2 1.575(4) . ?
P4 C43 1.811(5) . ?
P4 C37 1.815(5) . ?
O1 Ba1 2.771(3) 2_666 ?
C1 C2 1.373(7) . ?
C1 C6 1.377(6) . ?
C2 C3 1.401(8) . ?
C3 C4 1.379(10) . ?
C4 C5 1.301(10) . ?
C5 C6 1.358(8) . ?
C7 C12 1.364(8) . ?
C7 C8 1.378(8) . ?
C8 C9 1.374(11) . ?
C9 C10 1.350(13) . ?
C10 C11 1.346(12) . ?
C11 C12 1.368(10) . ?
C13 C14 1.374(7) . ?
C13 C18 1.384(6) . ?
C14 C15 1.367(8) . ?
C15 C16 1.337(8) . ?
C16 C17 1.341(8) . ?
C17 C18 1.399(8) . ?
C19 C24 1.362(7) . ?
C19 C20 1.363(7) . ?
C20 C21 1.373(9) . ?
C21 C22 1.349(10) . ?
C22 C23 1.307(10) . ?
C23 C24 1.388(10) . ?
C25 C26 1.367(6) . ?
C25 C30 1.374(6) . ?
C26 C27 1.362(7) . ?
C27 C28 1.369(7) . ?
C28 C29 1.363(7) . ?
C29 C30 1.381(7) . ?
C31 C32 1.362(7) . ?
C31 C36 1.380(6) . ?
C32 C33 1.391(6) . ?
C33 C34 1.347(7) . ?
C34 C35 1.352(8) . ?
C35 C36 1.381(6) . ?
C37 C38 1.373(6) . ?
C37 C42 1.373(6) . ?
C38 C39 1.382(7) . ?
C39 C40 1.341(7) . ?
C40 C41 1.364(7) . ?
C41 C42 1.371(7) . ?
C43 C44 1.354(7) . ?
C43 C48 1.362(7) . ?
C44 C45 1.370(7) . ?
C45 C46 1.334(8) . ?
C46 C47 1.351(8) . ?
C47 C48 1.408(7) . ?
O5 C49 1.200(7) . ?
O6 C49 1.302(7) . ?
C49 C50 1.497(10) . ?
C50 C51 1.388(10) . ?
C51 C52 1.511(11) . ?
C52 O7 1.422(11) . ?
O7 Ba1 2.814(5) 1_655 ?
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
O6 H6A O3 0.82 1.73 2.543(5) 173.6 .
O7 H7 O4 0.82 2.28 3.022(7) 149.8 1_655
