#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305336.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_4305336
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Subramaniam Kuppuswamy'
'Sören Randoll'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai
Mumbai
Maharastra
400076
INDIA
;
_publ_contact_author_email       RMV@CHEM.IITB.AC.IN
_publ_contact_author_name        'Ramaswamy Murugavel'
_publ_section_title
;
Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to
Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate
Interaction in the Absence and Presence of 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6028
_journal_page_last               6039
_journal_paper_doi               10.1021/ic8003239
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C51 H72 Ba1 N4 O13 P2'
_chemical_formula_sum            'C102 H136 Ba2 N8 O26 P4'
_chemical_formula_weight         2288.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.720(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.0620(11)
_cell_length_b                   15.3816(11)
_cell_length_c                   24.0717(15)
_cell_measurement_reflns_used    17496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4041
_cell_measurement_theta_min      2.9501
_cell_volume                     5368.3(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
  1 omega  -69.00  -17.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   92.0000 -144.0000    0.0000    0.0000 52

  2 omega  -55.00   -5.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   45.0000  120.0000    0.0000    0.0000 50

  3 omega  -19.00   32.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   92.0000 -102.0000    0.0000    0.0000 51

  4 omega   19.00   70.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -92.0000  -35.0000    0.0000    0.0000 51

  5 omega   49.00  101.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   75.0000  240.0000    0.0000    0.0000 52

  6 omega   49.00  101.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   75.0000  120.0000    0.0000    0.0000 52

  7 omega    9.00   37.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -75.0000    0.0000    0.0000    0.0000 28

  8 phi     63.00  121.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   29.6596    0.0000     -        0.0000    0.0000 58

;
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_orient_matrix_UB_11      -0.0235106913
_diffrn_orient_matrix_UB_12      -0.0397991034
_diffrn_orient_matrix_UB_13      -0.0099886213
_diffrn_orient_matrix_UB_21      -0.0392050256
_diffrn_orient_matrix_UB_22      0.0151749957
_diffrn_orient_matrix_UB_23      0.0083694902
_diffrn_orient_matrix_UB_31      -0.0183642712
_diffrn_orient_matrix_UB_32      0.0185433139
_diffrn_orient_matrix_UB_33      -0.0278596232
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9390
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+6.3390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                7564
_reflns_number_total             9390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003239-file003_1.cif
_cod_data_source_block           newrm106-relabeled
_cod_original_cell_volume        5368.3(6)
_cod_database_code               4305336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2891(2) 1.2249(2) 1.02452(13) 0.0191(7) Uani 1 1 d . . .
C2 C 0.3308(2) 1.3070(2) 1.02668(14) 0.0243(8) Uani 1 1 d . . .
C3 C 0.3167(3) 1.3663(3) 1.06789(16) 0.0329(9) Uani 1 1 d . . .
H3 H 0.3443 1.4208 1.0711 0.039 Uiso 1 1 calc R . .
C4 C 0.2619(3) 1.3445(3) 1.10397(16) 0.0352(9) Uani 1 1 d . . .
H4 H 0.2535 1.3844 1.1312 0.042 Uiso 1 1 calc R . .
C5 C 0.2197(3) 1.2636(3) 1.09961(15) 0.0304(9) Uani 1 1 d . . .
H5 H 0.1821 1.2505 1.1234 0.036 Uiso 1 1 calc R . .
C6 C 0.2326(2) 1.2015(2) 1.06017(13) 0.0215(7) Uani 1 1 d . . .
C7 C 0.3883(2) 1.3336(2) 0.98651(15) 0.0275(8) Uani 1 1 d . . .
H7 H 0.3890 1.2849 0.9604 0.033 Uiso 1 1 calc R . .
C8 C 0.4885(3) 1.3522(3) 1.02075(16) 0.0373(10) Uani 1 1 d . . .
H8A H 0.5236 1.3688 0.9946 0.056 Uiso 1 1 calc R . .
H8B H 0.5149 1.3009 1.0414 0.056 Uiso 1 1 calc R . .
H8C H 0.4895 1.3986 1.0476 0.056 Uiso 1 1 calc R . .
C9 C 0.3463(3) 1.4130(3) 0.94924(16) 0.0359(9) Uani 1 1 d . . .
H9A H 0.3842 1.4281 0.9244 0.054 Uiso 1 1 calc R . .
H9B H 0.3433 1.4613 0.9739 0.054 Uiso 1 1 calc R . .
H9C H 0.2853 1.3989 0.9263 0.054 Uiso 1 1 calc R . .
C10 C 0.1830(2) 1.1136(2) 1.05297(14) 0.0258(8) Uani 1 1 d . . .
H10 H 0.2171 1.0738 1.0345 0.031 Uiso 1 1 calc R . .
C11 C 0.0859(3) 1.1238(3) 1.01263(18) 0.0520(13) Uani 1 1 d . . .
H11A H 0.0551 1.0685 1.0080 0.078 Uiso 1 1 calc R . .
H11B H 0.0898 1.1444 0.9757 0.078 Uiso 1 1 calc R . .
H11C H 0.0518 1.1647 1.0289 0.078 Uiso 1 1 calc R . .
C12 C 0.1781(3) 1.0720(3) 1.10994(16) 0.0365(10) Uani 1 1 d . . .
H12A H 0.1464 1.0173 1.1022 0.055 Uiso 1 1 calc R . .
H12B H 0.1452 1.1099 1.1291 0.055 Uiso 1 1 calc R . .
H12C H 0.2394 1.0628 1.1342 0.055 Uiso 1 1 calc R . .
C13 C 0.6180(2) 1.2072(2) 0.79953(14) 0.0231(8) Uani 1 1 d . . .
C14 C 0.5965(2) 1.1633(2) 0.74633(14) 0.0247(8) Uani 1 1 d . . .
C15 C 0.5531(2) 1.2120(3) 0.69744(15) 0.0320(9) Uani 1 1 d . . .
H15 H 0.5360 1.1850 0.6616 0.038 Uiso 1 1 calc R . .
C16 C 0.5350(3) 1.3006(3) 0.70152(16) 0.0376(10) Uani 1 1 d . . .
H16 H 0.5046 1.3315 0.6686 0.045 Uiso 1 1 calc R . .
C17 C 0.5619(3) 1.3424(3) 0.75387(17) 0.0351(9) Uani 1 1 d . . .
H17 H 0.5519 1.4019 0.7557 0.042 Uiso 1 1 calc R . .
C18 C 0.6045(2) 1.2968(2) 0.80484(15) 0.0270(8) Uani 1 1 d . . .
C19 C 0.6274(3) 1.0687(2) 0.74282(15) 0.0282(8) Uani 1 1 d . . .
H19 H 0.6079 1.0352 0.7720 0.034 Uiso 1 1 calc R . .
C20 C 0.5851(3) 1.0255(3) 0.68370(16) 0.0395(10) Uani 1 1 d . . .
H20A H 0.6074 0.9669 0.6844 0.059 Uiso 1 1 calc R . .
H20B H 0.6026 1.0577 0.6542 0.059 Uiso 1 1 calc R . .
H20C H 0.5191 1.0250 0.6757 0.059 Uiso 1 1 calc R . .
C21 C 0.7335(3) 1.0644(3) 0.75763(16) 0.0383(10) Uani 1 1 d . . .
H21A H 0.7525 1.0052 0.7554 0.057 Uiso 1 1 calc R . .
H21B H 0.7595 1.0861 0.7960 0.057 Uiso 1 1 calc R . .
H21C H 0.7547 1.0993 0.7307 0.057 Uiso 1 1 calc R . .
C22 C 0.6370(3) 1.3456(3) 0.86168(16) 0.0308(9) Uani 1 1 d . . .
H22 H 0.6620 1.3028 0.8920 0.037 Uiso 1 1 calc R . .
C23 C 0.5576(3) 1.3933(3) 0.87754(18) 0.0415(10) Uani 1 1 d . . .
H23A H 0.5809 1.4230 0.9136 0.062 Uiso 1 1 calc R . .
H23B H 0.5117 1.3519 0.8810 0.062 Uiso 1 1 calc R . .
H23C H 0.5306 1.4346 0.8479 0.062 Uiso 1 1 calc R . .
C24 C 0.7154(3) 1.4097(3) 0.8602(2) 0.0473(11) Uani 1 1 d . . .
H24A H 0.7351 1.4396 0.8965 0.071 Uiso 1 1 calc R . .
H24B H 0.6934 1.4513 0.8298 0.071 Uiso 1 1 calc R . .
H24C H 0.7664 1.3782 0.8534 0.071 Uiso 1 1 calc R . .
C25 C 0.1540(2) 0.9916(3) 0.88320(16) 0.0314(9) Uani 1 1 d . . .
H25 H 0.1832 0.9689 0.9193 0.038 Uiso 1 1 calc R . .
C26 C 0.0585(2) 1.0100(3) 0.87053(17) 0.0359(10) Uani 1 1 d . . .
H26 H 0.0258 0.9989 0.8975 0.043 Uiso 1 1 calc R . .
C27 C 0.0153(2) 1.0442(3) 0.81769(18) 0.0364(10) Uani 1 1 d . . .
H27 H -0.0474 1.0565 0.8084 0.044 Uiso 1 1 calc R . .
C28 C 0.0658(2) 1.0611(2) 0.77724(16) 0.0319(9) Uani 1 1 d . . .
C29 C 0.1614(2) 1.0400(2) 0.79381(15) 0.0260(8) Uani 1 1 d . . .
C30 C 0.0258(3) 1.0995(3) 0.72185(18) 0.0397(11) Uani 1 1 d . . .
H30 H -0.0367 1.1133 0.7113 0.048 Uiso 1 1 calc R . .
C31 C 0.0762(3) 1.1161(3) 0.68490(17) 0.0397(10) Uani 1 1 d . . .
H31 H 0.0480 1.1414 0.6494 0.048 Uiso 1 1 calc R . .
C32 C 0.1731(3) 1.0957(3) 0.69908(16) 0.0336(9) Uani 1 1 d . . .
C33 C 0.2159(2) 1.0573(2) 0.75375(14) 0.0262(8) Uani 1 1 d . . .
C34 C 0.2284(3) 1.1125(3) 0.66162(16) 0.0417(11) Uani 1 1 d . . .
H34 H 0.2025 1.1370 0.6255 0.050 Uiso 1 1 calc R . .
C35 C 0.3207(3) 1.0927(3) 0.67856(17) 0.0427(11) Uani 1 1 d . . .
H35 H 0.3582 1.1037 0.6544 0.051 Uiso 1 1 calc R . .
C36 C 0.3573(3) 1.0551(3) 0.73353(15) 0.0343(9) Uani 1 1 d . . .
H36 H 0.4199 1.0417 0.7447 0.041 Uiso 1 1 calc R . .
C37 C 0.5769(2) 0.8493(3) 0.81336(16) 0.0326(9) Uani 1 1 d . . .
H37 H 0.6112 0.8697 0.8491 0.039 Uiso 1 1 calc R . .
C38 C 0.6247(3) 0.8213(3) 0.77405(16) 0.0331(9) Uani 1 1 d . . .
H38 H 0.6888 0.8214 0.7841 0.040 Uiso 1 1 calc R . .
C39 C 0.5747(3) 0.7936(3) 0.72023(16) 0.0340(9) Uani 1 1 d . . .
H39 H 0.6048 0.7766 0.6930 0.041 Uiso 1 1 calc R . .
C40 C 0.4780(2) 0.7914(2) 0.70691(14) 0.0258(8) Uani 1 1 d . . .
C41 C 0.4359(2) 0.8175(2) 0.75011(14) 0.0231(8) Uani 1 1 d . . .
C42 C 0.4219(3) 0.7590(2) 0.65210(14) 0.0313(9) Uani 1 1 d . . .
H42 H 0.4493 0.7452 0.6229 0.038 Uiso 1 1 calc R . .
C43 C 0.3298(3) 0.7488(3) 0.64319(15) 0.0324(9) Uani 1 1 d . . .
H43 H 0.2947 0.7272 0.6080 0.039 Uiso 1 1 calc R . .
C44 C 0.2853(2) 0.7707(2) 0.68727(14) 0.0275(8) Uani 1 1 d . . .
C45 C 0.3372(2) 0.8076(2) 0.74030(14) 0.0237(8) Uani 1 1 d . . .
C46 C 0.1911(3) 0.7533(3) 0.68097(16) 0.0337(9) Uani 1 1 d . . .
H46 H 0.1552 0.7278 0.6473 0.040 Uiso 1 1 calc R . .
C47 C 0.1533(3) 0.7742(3) 0.72479(17) 0.0359(10) Uani 1 1 d . . .
H47 H 0.0914 0.7630 0.7215 0.043 Uiso 1 1 calc R . .
C48 C 0.2095(2) 0.8132(3) 0.77519(16) 0.0307(9) Uani 1 1 d . . .
H48 H 0.1825 0.8281 0.8043 0.037 Uiso 1 1 calc R . .
C49 C 0.1248(3) 0.8097(3) 1.0763(2) 0.0540(13) Uani 1 1 d . . .
C50 C 0.8257(18) 0.397(3) 0.0215(8) 0.55(3) Uani 1 1 d U . .
C51 C 0.038(3) 0.422(2) 0.998(2) 0.69(4) Uani 1 1 d U . .
N1 N 0.20413(19) 1.0050(2) 0.84666(12) 0.0273(7) Uani 1 1 d . . .
N2 N 0.3080(2) 1.0376(2) 0.77035(12) 0.0269(7) Uani 1 1 d . . .
N3 N 0.48568(19) 0.8485(2) 0.80250(12) 0.0254(7) Uani 1 1 d . . .
N4 N 0.29900(19) 0.83008(19) 0.78354(12) 0.0245(7) Uani 1 1 d . . .
O1 O 0.54165(15) 0.87723(16) 0.95756(9) 0.0230(5) Uani 1 1 d . . .
O2 O 0.41330(14) 1.11839(15) 0.93063(9) 0.0191(5) Uani 1 1 d . . .
O3 O 0.35044(16) 1.00874(16) 0.98147(10) 0.0205(5) Uani 1 1 d . . .
O4 O 0.29775(14) 1.16452(15) 0.98249(8) 0.0177(5) Uani 1 1 d . . .
O5 O 0.53746(16) 1.04613(16) 0.85477(9) 0.0257(5) Uani 1 1 d . . .
O6 O 0.68525(16) 1.06987(19) 0.93529(11) 0.0360(7) Uani 1 1 d . . .
O7 O 0.55990(19) 1.18338(18) 0.91543(12) 0.0340(6) Uani 1 1 d . . .
O8 O 0.66167(15) 1.15996(15) 0.84969(9) 0.0205(5) Uani 1 1 d . . .
O9 O 0.3304(3) 0.8132(2) 0.93655(15) 0.0394(7) Uani 1 1 d . . .
O10 O 0.1465(2) 0.8585(3) 1.03043(14) 0.0636(10) Uani 1 1 d . . .
O11 O 0.9060(11) 0.3733(10) 0.0526(4) 0.349(9) Uani 1 1 d . . .
O12 O 0.0768(8) 0.3955(13) 0.9746(7) 0.389(12) Uani 1 1 d . . .
O13 O 0.1501(4) 0.7680(6) 0.9345(2) 0.167(3) Uani 1 1 d . . .
P1 P 0.38823(5) 1.10475(6) 0.98677(3) 0.01547(18) Uani 1 1 d . . .
P2 P 0.60669(6) 1.10839(6) 0.88897(4) 0.01862(19) Uani 1 1 d . . .
Ba1 Ba 0.399696(12) 0.948703(13) 0.877739(8) 0.01736(7) Uani 1 1 d . . .
H10A H 0.1992 0.8775 1.0416 0.080 Uiso 1 1 d . . .
H11 H 0.9380 0.3831 0.0311 0.080 Uiso 1 1 d . . .
H12 H 0.0428 0.3735 0.9480 0.800 Uiso 1 1 d . . .
H3A H 0.340(3) 0.985(3) 1.010(2) 0.053(14) Uiso 1 1 d . . .
H7A H 0.506(4) 1.164(4) 0.916(2) 0.09(2) Uiso 1 1 d . . .
H9A H 0.278(4) 0.796(4) 0.935(3) 0.09(2) Uiso 1 1 d . . .
H9B H 0.361(3) 0.816(3) 0.968(2) 0.042(15) Uiso 1 1 d . . .
H13A H 0.1771 0.7224 0.9399 0.080 Uiso 1 1 d . . .
H13B H 0.1406 0.7785 0.9759 0.080 Uiso 1 1 d . . .
H49A H 0.1802 0.7851 1.1008 0.080 Uiso 1 1 d . . .
H49B H 0.0823 0.7640 1.0602 0.080 Uiso 1 1 d . . .
H49C H 0.0973 0.8478 1.0987 0.080 Uiso 1 1 d . . .
H50A H 0.7696 0.3549 0.0349 0.080 Uiso 1 1 d . . .
H50B H 0.8025 0.3781 -0.0198 0.080 Uiso 1 1 d . . .
H50C H 0.7966 0.4509 0.0246 0.080 Uiso 1 1 d . . .
H51A H 0.0548 0.4790 1.0215 0.080 Uiso 1 1 d . . .
H51B H 0.0698 0.3831 1.0442 0.080 Uiso 1 1 d . . .
H51C H -0.0219 0.4089 0.9984 0.080 Uiso 1 1 d . . .
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
C2 C1 O4 119.5(3) . . ?
C2 C1 C6 123.0(3) . . ?
O4 C1 C6 117.4(3) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 C7 123.1(3) . . ?
C3 C2 C7 119.7(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C10 121.8(3) . . ?
C1 C6 C10 120.8(3) . . ?
C2 C7 C8 110.8(3) . . ?
C2 C7 C9 111.6(3) . . ?
C8 C7 C9 110.7(3) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 109.6(3) . . ?
C6 C10 C12 114.1(3) . . ?
C11 C10 C12 109.9(3) . . ?
C6 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 123.4(3) . . ?
C18 C13 O8 118.3(3) . . ?
C14 C13 O8 118.1(3) . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C19 122.7(3) . . ?
C13 C14 C19 120.4(3) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 116.9(3) . . ?
C13 C18 C22 123.2(3) . . ?
C17 C18 C22 119.8(3) . . ?
C14 C19 C21 109.8(3) . . ?
C14 C19 C20 113.8(3) . . ?
C21 C19 C20 109.7(3) . . ?
C14 C19 H19 107.8 . . ?
C21 C19 H19 107.8 . . ?
C20 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.1(3) . . ?
C18 C22 C24 110.8(3) . . ?
C23 C22 C24 110.7(3) . . ?
C18 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 123.8(4) . . ?
N1 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 118.4(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 C30 123.2(3) . . ?
C29 C28 C30 119.5(4) . . ?
N1 C29 C28 122.3(3) . . ?
N1 C29 C33 118.8(3) . . ?
C28 C29 C33 118.9(3) . . ?
C31 C30 C28 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C28 C30 H30 119.2 . . ?
C30 C31 C32 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C34 C32 C33 118.0(4) . . ?
C34 C32 C31 123.1(4) . . ?
C33 C32 C31 119.0(4) . . ?
N2 C33 C32 122.0(3) . . ?
N2 C33 C29 118.5(3) . . ?
C32 C33 C29 119.6(3) . . ?
C35 C34 C32 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C32 C34 H34 120.1 . . ?
C34 C35 C36 118.5(4) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
N2 C36 C35 124.1(4) . . ?
N2 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N3 C37 C38 123.9(3) . . ?
N3 C37 H37 118.1 . . ?
C38 C37 H37 118.1 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.4(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C41 117.9(3) . . ?
C39 C40 C42 122.0(3) . . ?
C41 C40 C42 120.0(3) . . ?
N3 C41 C40 122.3(3) . . ?
N3 C41 C45 118.0(3) . . ?
C40 C41 C45 119.6(3) . . ?
C43 C42 C40 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C40 C42 H42 119.9 . . ?
C42 C43 C44 121.1(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C46 C44 C45 117.6(3) . . ?
C46 C44 C43 122.1(3) . . ?
C45 C44 C43 120.2(3) . . ?
N4 C45 C44 123.0(3) . . ?
N4 C45 C41 118.4(3) . . ?
C44 C45 C41 118.6(3) . . ?
C47 C46 C44 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C44 C46 H46 120.3 . . ?
C46 C47 C48 119.0(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
N4 C48 C47 124.0(4) . . ?
N4 C48 H48 118.0 . . ?
C47 C48 H48 118.0 . . ?
O10 C49 H49A 109.7(4) . . ?
O10 C49 H49B 109.7(4) . . ?
H49A C49 H49B 109.5(5) . . ?
O10 C49 H49C 109.5(5) . . ?
H49A C49 H49C 109.3(5) . . ?
H49B C49 H49C 109.3(4) . . ?
O11 C50 H50A 108(2) . . ?
O11 C50 H50B 120(2) . . ?
H50A C50 H50B 91(3) . . ?
O11 C50 H50C 126(4) . . ?
H50A C50 H50C 94.6(18) . . ?
H50B C50 H50C 107.0(16) . . ?
O12 C51 H51A 125(5) . . ?
O12 C51 H51B 99(3) . . ?
H51A C51 H51B 87(4) . . ?
O12 C51 H51C 129(6) . . ?
H51A C51 H51C 106(2) . . ?
H51B C51 H51C 91(3) . . ?
C25 N1 C29 118.0(3) . . ?
C25 N1 Ba1 119.6(2) . . ?
C29 N1 Ba1 122.2(2) . . ?
C36 N2 C33 117.7(3) . . ?
C36 N2 Ba1 118.0(2) . . ?
C33 N2 Ba1 124.1(2) . . ?
C37 N3 C41 117.7(3) . . ?
C37 N3 Ba1 118.7(2) . . ?
C41 N3 Ba1 122.0(2) . . ?
C48 N4 C45 117.0(3) . . ?
C48 N4 Ba1 121.2(2) . . ?
C45 N4 Ba1 120.2(2) . . ?
P1 O1 Ba1 142.97(14) 3_677 . ?
P1 O2 Ba1 105.28(11) . . ?
P1 O3 Ba1 101.21(11) . . ?
P1 O3 H3A 119(3) . . ?
Ba1 O3 H3A 136(3) . . ?
C1 O4 P1 124.66(18) . . ?
P2 O5 Ba1 134.17(12) . . ?
P2 O7 H7A 106(4) . . ?
C13 O8 P2 123.9(2) . . ?
Ba1 O9 H9A 133(4) . . ?
Ba1 O9 H9B 104(3) . . ?
H9A O9 H9B 112(5) . . ?
C49 O10 H10A 109.5(3) . . ?
C50 O11 H11 101.7(15) . . ?
C51 O12 H12 107(4) . . ?
H13A O13 H13B 100.0(7) . . ?
O1 P1 O2 119.33(13) 3_677 . ?
O1 P1 O3 113.55(14) 3_677 . ?
O2 P1 O3 103.28(13) . . ?
O1 P1 O4 109.27(12) 3_677 . ?
O2 P1 O4 105.85(12) . . ?
O3 P1 O4 104.29(13) . . ?
O1 P1 Ba1 128.17(10) 3_677 . ?
O2 P1 Ba1 50.77(9) . . ?
O3 P1 Ba1 53.33(9) . . ?
O4 P1 Ba1 122.49(8) . . ?
O5 P2 O6 116.56(15) . . ?
O5 P2 O7 111.83(15) . . ?
O6 P2 O7 109.63(16) . . ?
O5 P2 O8 112.57(13) . . ?
O6 P2 O8 101.58(13) . . ?
O7 P2 O8 103.46(14) . . ?
O1 Ba1 O5 82.45(7) . . ?
O1 Ba1 O9 71.11(9) . . ?
O5 Ba1 O9 153.50(9) . . ?
O1 Ba1 O2 96.12(7) . . ?
O5 Ba1 O2 68.08(7) . . ?
O9 Ba1 O2 115.51(8) . . ?
O1 Ba1 N2 156.49(8) . . ?
O5 Ba1 N2 76.54(8) . . ?
O9 Ba1 N2 128.94(10) . . ?
O2 Ba1 N2 85.82(7) . . ?
O1 Ba1 N3 80.10(7) . . ?
O5 Ba1 N3 71.15(8) . . ?
O9 Ba1 N3 101.75(9) . . ?
O2 Ba1 N3 139.19(7) . . ?
N2 Ba1 N3 83.19(8) . . ?
O1 Ba1 O3 81.74(7) . . ?
O5 Ba1 O3 112.30(7) . . ?
O9 Ba1 O3 66.41(8) . . ?
O2 Ba1 O3 49.12(6) . . ?
N2 Ba1 O3 115.92(7) . . ?
N3 Ba1 O3 160.87(7) . . ?
O1 Ba1 N1 147.35(8) . . ?
O5 Ba1 N1 123.04(8) . . ?
O9 Ba1 N1 82.36(10) . . ?
O2 Ba1 N1 78.12(7) . . ?
N2 Ba1 N1 55.98(8) . . ?
N3 Ba1 N1 124.91(8) . . ?
O3 Ba1 N1 70.15(7) . . ?
O1 Ba1 N4 115.75(8) . . ?
O5 Ba1 N4 116.02(7) . . ?
O9 Ba1 N4 75.70(9) . . ?
O2 Ba1 N4 148.05(7) . . ?
N2 Ba1 N4 65.95(8) . . ?
N3 Ba1 N4 55.12(8) . . ?
O3 Ba1 N4 130.10(7) . . ?
N1 Ba1 N4 73.81(8) . . ?
O1 Ba1 P1 86.42(5) . . ?
O5 Ba1 P1 88.33(5) . . ?
O9 Ba1 P1 91.65(7) . . ?
O2 Ba1 P1 23.95(4) . . ?
N2 Ba1 P1 103.23(6) . . ?
N3 Ba1 P1 156.65(6) . . ?
O3 Ba1 P1 25.46(5) . . ?
N1 Ba1 P1 75.42(6) . . ?
N4 Ba1 P1 147.97(6) . . ?
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
C1 C2 1.405(5) . ?
C1 O4 1.405(4) . ?
C1 C6 1.408(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.520(5) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 C10 1.532(5) . ?
C7 C8 1.537(5) . ?
C7 C9 1.545(5) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.529(5) . ?
C10 C12 1.533(5) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.404(5) . ?
C13 C14 1.406(5) . ?
C13 O8 1.410(4) . ?
C14 C15 1.399(5) . ?
C14 C19 1.537(5) . ?
C15 C16 1.398(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(5) . ?
C17 H17 0.9300 . ?
C18 C22 1.521(5) . ?
C19 C21 1.542(5) . ?
C19 C20 1.543(5) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.536(5) . ?
C22 C24 1.547(5) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N1 1.321(5) . ?
C25 C26 1.416(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.423(5) . ?
C28 C30 1.434(6) . ?
C29 N1 1.371(4) . ?
C29 C33 1.450(5) . ?
C30 C31 1.341(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.441(6) . ?
C31 H31 0.9300 . ?
C32 C34 1.407(6) . ?
C32 C33 1.427(5) . ?
C33 N2 1.369(4) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.412(5) . ?
C35 H35 0.9300 . ?
C36 N2 1.329(5) . ?
C36 H36 0.9300 . ?
C37 N3 1.328(4) . ?
C37 C38 1.403(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.405(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.415(5) . ?
C40 C42 1.448(5) . ?
C41 N3 1.367(4) . ?
C41 C45 1.450(5) . ?
C42 C43 1.354(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.440(5) . ?
C43 H43 0.9300 . ?
C44 C46 1.411(5) . ?
C44 C45 1.421(5) . ?
C45 N4 1.363(4) . ?
C46 C47 1.367(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.411(5) . ?
C47 H47 0.9300 . ?
C48 N4 1.333(4) . ?
C48 H48 0.9300 . ?
C49 O10 1.443(6) . ?
C49 H49A 0.960(5) . ?
C49 H49B 0.960(5) . ?
C49 H49C 0.962(5) . ?
C50 O11 1.292(18) . ?
C50 H50A 1.18(4) . ?
C50 H50B 1.01(2) . ?
C50 H50C 0.94(3) . ?
C51 O12 1.00(2) . ?
C51 H51A 1.03(4) . ?
C51 H51B 1.24(5) . ?
C51 H51C 0.93(4) . ?
N1 Ba1 2.965(3) . ?
N2 Ba1 2.920(3) . ?
N3 Ba1 2.933(3) . ?
N4 Ba1 2.985(3) . ?
O1 P1 1.490(2) 3_677 ?
O1 Ba1 2.692(2) . ?
O2 P1 1.513(2) . ?
O2 Ba1 2.887(2) . ?
O3 P1 1.576(3) . ?
O3 Ba1 2.940(2) . ?
O3 H3A 0.83(5) . ?
O4 P1 1.624(2) . ?
O5 P2 1.489(2) . ?
O5 Ba1 2.735(2) . ?
O6 P2 1.510(2) . ?
O7 P2 1.574(3) . ?
O7 H7A 0.86(6) . ?
O8 P2 1.623(2) . ?
O9 Ba1 2.870(3) . ?
O9 H9A 0.82(7) . ?
O9 H9B 0.78(5) . ?
O10 H10A 0.820(3) . ?
O11 H11 0.810(11) . ?
O12 H12 0.780(12) . ?
O13 H13A 0.803(9) . ?
O13 H13B 1.057(4) . ?
P1 O1 1.490(2) 3_677 ?
P1 Ba1 3.5952(9) . ?
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
O4 C1 C2 C3 177.3(3) . . . . ?
C6 C1 C2 C3 2.0(5) . . . . ?
O4 C1 C2 C7 -2.0(5) . . . . ?
C6 C1 C2 C7 -177.3(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C7 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C4 C5 C6 C10 -177.1(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
O4 C1 C6 C5 -176.3(3) . . . . ?
C2 C1 C6 C10 175.4(3) . . . . ?
O4 C1 C6 C10 0.0(4) . . . . ?
C1 C2 C7 C8 -117.1(4) . . . . ?
C3 C2 C7 C8 63.6(5) . . . . ?
C1 C2 C7 C9 119.1(4) . . . . ?
C3 C2 C7 C9 -60.2(4) . . . . ?
C5 C6 C10 C11 82.8(4) . . . . ?
C1 C6 C10 C11 -93.3(4) . . . . ?
C5 C6 C10 C12 -40.9(5) . . . . ?
C1 C6 C10 C12 143.0(3) . . . . ?
C18 C13 C14 C15 -5.0(5) . . . . ?
O8 C13 C14 C15 180.0(3) . . . . ?
C18 C13 C14 C19 170.0(3) . . . . ?
O8 C13 C14 C19 -5.0(5) . . . . ?
C13 C14 C15 C16 2.0(5) . . . . ?
C19 C14 C15 C16 -172.9(3) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C15 C16 C17 C18 -2.8(6) . . . . ?
C14 C13 C18 C17 4.0(5) . . . . ?
O8 C13 C18 C17 179.1(3) . . . . ?
C14 C13 C18 C22 -173.4(3) . . . . ?
O8 C13 C18 C22 1.6(5) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C16 C17 C18 C22 177.5(3) . . . . ?
C15 C14 C19 C21 108.7(4) . . . . ?
C13 C14 C19 C21 -66.1(4) . . . . ?
C15 C14 C19 C20 -14.7(5) . . . . ?
C13 C14 C19 C20 170.5(3) . . . . ?
C13 C18 C22 C23 -123.3(4) . . . . ?
C17 C18 C22 C23 59.3(4) . . . . ?
C13 C18 C22 C24 112.5(4) . . . . ?
C17 C18 C22 C24 -64.9(5) . . . . ?
N1 C25 C26 C27 -0.6(6) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C26 C27 C28 C30 -177.9(4) . . . . ?
C27 C28 C29 N1 -0.1(5) . . . . ?
C30 C28 C29 N1 178.5(3) . . . . ?
C27 C28 C29 C33 -179.3(3) . . . . ?
C30 C28 C29 C33 -0.7(5) . . . . ?
C27 C28 C30 C31 178.7(4) . . . . ?
C29 C28 C30 C31 0.2(6) . . . . ?
C28 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C34 -179.7(4) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C34 C32 C33 N2 0.5(6) . . . . ?
C31 C32 C33 N2 -178.9(3) . . . . ?
C34 C32 C33 C29 179.2(3) . . . . ?
C31 C32 C33 C29 -0.2(5) . . . . ?
N1 C29 C33 N2 0.2(5) . . . . ?
C28 C29 C33 N2 179.4(3) . . . . ?
N1 C29 C33 C32 -178.5(3) . . . . ?
C28 C29 C33 C32 0.7(5) . . . . ?
C33 C32 C34 C35 -0.6(6) . . . . ?
C31 C32 C34 C35 178.8(4) . . . . ?
C32 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 N2 -0.1(7) . . . . ?
N3 C37 C38 C39 2.1(6) . . . . ?
C37 C38 C39 C40 -2.2(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C38 C39 C40 C42 -177.0(4) . . . . ?
C39 C40 C41 N3 3.4(5) . . . . ?
C42 C40 C41 N3 -180.0(3) . . . . ?
C39 C40 C41 C45 -173.6(3) . . . . ?
C42 C40 C41 C45 3.1(5) . . . . ?
C39 C40 C42 C43 172.6(4) . . . . ?
C41 C40 C42 C43 -3.9(6) . . . . ?
C40 C42 C43 C44 0.9(6) . . . . ?
C42 C43 C44 C46 -174.2(4) . . . . ?
C42 C43 C44 C45 3.0(6) . . . . ?
C46 C44 C45 N4 -3.1(5) . . . . ?
C43 C44 C45 N4 179.7(3) . . . . ?
C46 C44 C45 C41 173.6(3) . . . . ?
C43 C44 C45 C41 -3.7(5) . . . . ?
N3 C41 C45 N4 0.4(5) . . . . ?
C40 C41 C45 N4 177.4(3) . . . . ?
N3 C41 C45 C44 -176.4(3) . . . . ?
C40 C41 C45 C44 0.6(5) . . . . ?
C45 C44 C46 C47 1.6(5) . . . . ?
C43 C44 C46 C47 178.8(4) . . . . ?
C44 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 N4 -1.2(6) . . . . ?
C26 C25 N1 C29 1.2(6) . . . . ?
C26 C25 N1 Ba1 -174.9(3) . . . . ?
C28 C29 N1 C25 -0.8(5) . . . . ?
C33 C29 N1 C25 178.4(3) . . . . ?
C28 C29 N1 Ba1 175.2(3) . . . . ?
C33 C29 N1 Ba1 -5.6(4) . . . . ?
C35 C36 N2 C33 0.0(6) . . . . ?
C35 C36 N2 Ba1 175.8(3) . . . . ?
C32 C33 N2 C36 -0.2(5) . . . . ?
C29 C33 N2 C36 -179.0(3) . . . . ?
C32 C33 N2 Ba1 -175.8(3) . . . . ?
C29 C33 N2 Ba1 5.5(4) . . . . ?
C38 C37 N3 C41 0.8(6) . . . . ?
C38 C37 N3 Ba1 -164.9(3) . . . . ?
C40 C41 N3 C37 -3.5(5) . . . . ?
C45 C41 N3 C37 173.5(3) . . . . ?
C40 C41 N3 Ba1 161.7(3) . . . . ?
C45 C41 N3 Ba1 -21.3(4) . . . . ?
C47 C48 N4 C45 -0.1(6) . . . . ?
C47 C48 N4 Ba1 165.4(3) . . . . ?
C44 C45 N4 C48 2.3(5) . . . . ?
C41 C45 N4 C48 -174.3(3) . . . . ?
C44 C45 N4 Ba1 -163.4(3) . . . . ?
C41 C45 N4 Ba1 20.0(4) . . . . ?
C2 C1 O4 P1 79.3(4) . . . . ?
C6 C1 O4 P1 -105.1(3) . . . . ?
C18 C13 O8 P2 94.2(3) . . . . ?
C14 C13 O8 P2 -90.5(3) . . . . ?
Ba1 O2 P1 O1 117.16(13) . . . 3_677 ?
Ba1 O2 P1 O3 -9.96(13) . . . . ?
Ba1 O2 P1 O4 -119.28(11) . . . . ?
Ba1 O3 P1 O1 -121.06(12) . . . 3_677 ?
Ba1 O3 P1 O2 9.62(12) . . . . ?
Ba1 O3 P1 O4 120.09(10) . . . . ?
C1 O4 P1 O1 1.4(3) . . . 3_677 ?
C1 O4 P1 O2 -128.3(2) . . . . ?
C1 O4 P1 O3 123.1(2) . . . . ?
C1 O4 P1 Ba1 178.5(2) . . . . ?
Ba1 O5 P2 O6 72.7(2) . . . . ?
Ba1 O5 P2 O7 -54.5(2) . . . . ?
Ba1 O5 P2 O8 -170.46(15) . . . . ?
C13 O8 P2 O5 54.0(3) . . . . ?
C13 O8 P2 O6 179.4(3) . . . . ?
C13 O8 P2 O7 -66.9(3) . . . . ?
P1 O1 Ba1 O5 69.7(2) 3_677 . . . ?
P1 O1 Ba1 O9 -112.0(2) 3_677 . . . ?
P1 O1 Ba1 O2 2.9(2) 3_677 . . . ?
P1 O1 Ba1 N2 96.5(3) 3_677 . . . ?
P1 O1 Ba1 N3 141.8(2) 3_677 . . . ?
P1 O1 Ba1 O3 -44.2(2) 3_677 . . . ?
P1 O1 Ba1 N1 -74.7(3) 3_677 . . . ?
P1 O1 Ba1 N4 -175.0(2) 3_677 . . . ?
P1 O1 Ba1 P1 -19.1(2) 3_677 . . . ?
P2 O5 Ba1 O1 -61.22(19) . . . . ?
P2 O5 Ba1 O9 -65.0(3) . . . . ?
P2 O5 Ba1 O2 38.53(18) . . . . ?
P2 O5 Ba1 N2 129.4(2) . . . . ?
P2 O5 Ba1 N3 -143.3(2) . . . . ?
P2 O5 Ba1 O3 16.6(2) . . . . ?
P2 O5 Ba1 N1 96.8(2) . . . . ?
P2 O5 Ba1 N4 -176.25(18) . . . . ?
P2 O5 Ba1 P1 25.39(19) . . . . ?
P1 O2 Ba1 O1 -66.65(11) . . . . ?
P1 O2 Ba1 O5 -145.96(12) . . . . ?
P1 O2 Ba1 O9 5.31(14) . . . . ?
P1 O2 Ba1 N2 136.87(12) . . . . ?
P1 O2 Ba1 N3 -148.58(11) . . . . ?
P1 O2 Ba1 O3 6.86(9) . . . . ?
P1 O2 Ba1 N1 80.79(11) . . . . ?
P1 O2 Ba1 N4 109.67(15) . . . . ?
C36 N2 Ba1 O1 4.7(4) . . . . ?
C33 N2 Ba1 O1 -179.8(2) . . . . ?
C36 N2 Ba1 O5 32.0(3) . . . . ?
C33 N2 Ba1 O5 -152.5(3) . . . . ?
C36 N2 Ba1 O9 -139.8(3) . . . . ?
C33 N2 Ba1 O9 35.7(3) . . . . ?
C36 N2 Ba1 O2 100.4(3) . . . . ?
C33 N2 Ba1 O2 -84.1(3) . . . . ?
C36 N2 Ba1 N3 -40.2(3) . . . . ?
C33 N2 Ba1 N3 135.3(3) . . . . ?
C36 N2 Ba1 O3 140.5(3) . . . . ?
C33 N2 Ba1 O3 -44.0(3) . . . . ?
C36 N2 Ba1 N1 178.9(3) . . . . ?
C33 N2 Ba1 N1 -5.6(2) . . . . ?
C36 N2 Ba1 N4 -94.9(3) . . . . ?
C33 N2 Ba1 N4 80.6(3) . . . . ?
C36 N2 Ba1 P1 117.0(3) . . . . ?
C33 N2 Ba1 P1 -67.5(3) . . . . ?
C37 N3 Ba1 O1 -42.8(3) . . . . ?
C41 N3 Ba1 O1 152.1(3) . . . . ?
C37 N3 Ba1 O5 42.5(3) . . . . ?
C41 N3 Ba1 O5 -122.6(3) . . . . ?
C37 N3 Ba1 O9 -111.0(3) . . . . ?
C41 N3 Ba1 O9 83.9(3) . . . . ?
C37 N3 Ba1 O2 45.1(3) . . . . ?
C41 N3 Ba1 O2 -120.0(2) . . . . ?
C37 N3 Ba1 N2 120.6(3) . . . . ?
C41 N3 Ba1 N2 -44.5(3) . . . . ?
C37 N3 Ba1 O3 -61.4(4) . . . . ?
C41 N3 Ba1 O3 133.6(3) . . . . ?
C37 N3 Ba1 N1 160.2(3) . . . . ?
C41 N3 Ba1 N1 -4.9(3) . . . . ?
C37 N3 Ba1 N4 -174.1(3) . . . . ?
C41 N3 Ba1 N4 20.8(2) . . . . ?
C37 N3 Ba1 P1 12.8(4) . . . . ?
C41 N3 Ba1 P1 -152.3(2) . . . . ?
P1 O3 Ba1 O1 99.08(11) . . . . ?
P1 O3 Ba1 O5 20.79(13) . . . . ?
P1 O3 Ba1 O9 172.01(14) . . . . ?
P1 O3 Ba1 O2 -6.47(8) . . . . ?
P1 O3 Ba1 N2 -64.60(13) . . . . ?
P1 O3 Ba1 N3 117.5(2) . . . . ?
P1 O3 Ba1 N1 -97.80(12) . . . . ?
P1 O3 Ba1 N4 -144.06(10) . . . . ?
C25 N1 Ba1 O1 -2.8(4) . . . . ?
C29 N1 Ba1 O1 -178.7(2) . . . . ?
C25 N1 Ba1 O5 -139.2(3) . . . . ?
C29 N1 Ba1 O5 44.8(3) . . . . ?
C25 N1 Ba1 O9 32.6(3) . . . . ?
C29 N1 Ba1 O9 -143.3(3) . . . . ?
C25 N1 Ba1 O2 -85.5(3) . . . . ?
C29 N1 Ba1 O2 98.5(3) . . . . ?
C25 N1 Ba1 N2 -178.5(3) . . . . ?
C29 N1 Ba1 N2 5.5(2) . . . . ?
C25 N1 Ba1 N3 131.7(3) . . . . ?
C29 N1 Ba1 N3 -44.3(3) . . . . ?
C25 N1 Ba1 O3 -35.0(3) . . . . ?
C29 N1 Ba1 O3 149.1(3) . . . . ?
C25 N1 Ba1 N4 109.9(3) . . . . ?
C29 N1 Ba1 N4 -66.0(3) . . . . ?
C25 N1 Ba1 P1 -61.1(3) . . . . ?
C29 N1 Ba1 P1 123.0(3) . . . . ?
C48 N4 Ba1 O1 119.4(3) . . . . ?
C45 N4 Ba1 O1 -75.5(3) . . . . ?
C48 N4 Ba1 O5 -146.4(3) . . . . ?
C45 N4 Ba1 O5 18.7(3) . . . . ?
C48 N4 Ba1 O9 59.0(3) . . . . ?
C45 N4 Ba1 O9 -135.9(3) . . . . ?
C48 N4 Ba1 O2 -56.5(3) . . . . ?
C45 N4 Ba1 O2 108.5(2) . . . . ?
C48 N4 Ba1 N2 -86.5(3) . . . . ?
C45 N4 Ba1 N2 78.6(2) . . . . ?
C48 N4 Ba1 N3 174.7(3) . . . . ?
C45 N4 Ba1 N3 -20.2(2) . . . . ?
C48 N4 Ba1 O3 18.0(3) . . . . ?
C45 N4 Ba1 O3 -176.9(2) . . . . ?
C48 N4 Ba1 N1 -27.1(3) . . . . ?
C45 N4 Ba1 N1 138.0(3) . . . . ?
C48 N4 Ba1 P1 -10.4(3) . . . . ?
C45 N4 Ba1 P1 154.7(2) . . . . ?
O1 P1 Ba1 O1 14.50(17) 3_677 . . . ?
O2 P1 Ba1 O1 113.84(12) . . . . ?
O3 P1 Ba1 O1 -78.28(12) . . . . ?
O4 P1 Ba1 O1 -162.01(11) . . . . ?
O1 P1 Ba1 O5 -68.04(14) 3_677 . . . ?
O2 P1 Ba1 O5 31.30(12) . . . . ?
O3 P1 Ba1 O5 -160.82(12) . . . . ?
O4 P1 Ba1 O5 115.45(11) . . . . ?
O1 P1 Ba1 O9 85.45(15) 3_677 . . . ?
O2 P1 Ba1 O9 -175.21(13) . . . . ?
O3 P1 Ba1 O9 -7.32(13) . . . . ?
O4 P1 Ba1 O9 -91.06(13) . . . . ?
O1 P1 Ba1 O2 -99.35(17) 3_677 . . . ?
O3 P1 Ba1 O2 167.88(15) . . . . ?
O4 P1 Ba1 O2 84.15(15) . . . . ?
O1 P1 Ba1 N2 -143.80(14) 3_677 . . . ?
O2 P1 Ba1 N2 -44.46(12) . . . . ?
O3 P1 Ba1 N2 123.42(12) . . . . ?
O4 P1 Ba1 N2 39.69(12) . . . . ?
O1 P1 Ba1 N3 -40.1(2) 3_677 . . . ?
O2 P1 Ba1 N3 59.28(19) . . . . ?
O3 P1 Ba1 N3 -132.84(18) . . . . ?
O4 P1 Ba1 N3 143.43(18) . . . . ?
O1 P1 Ba1 O3 92.77(17) 3_677 . . . ?
O2 P1 Ba1 O3 -167.88(15) . . . . ?
O4 P1 Ba1 O3 -83.73(15) . . . . ?
O1 P1 Ba1 N1 167.12(14) 3_677 . . . ?
O2 P1 Ba1 N1 -93.53(12) . . . . ?
O3 P1 Ba1 N1 74.35(12) . . . . ?
O4 P1 Ba1 N1 -9.39(12) . . . . ?
O1 P1 Ba1 N4 150.61(16) 3_677 . . . ?
O2 P1 Ba1 N4 -110.04(15) . . . . ?
O3 P1 Ba1 N4 57.84(16) . . . . ?
O4 P1 Ba1 N4 -25.89(16) . . . . ?
