#------------------------------------------------------------------------------
#$Date: 2019-04-11 02:00:14 +0300 (Thu, 11 Apr 2019) $
#$Revision: 214590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049625.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_7049625
loop_
_publ_author_name
'Tong, Wen Quan'
'Liu, WeiNi'
'Ma, Lu-Lu'
'Wang, Yao'
'Wang, Jiao-Min'
'Wang, Yao-Yu'
'Hou, Lei'
_publ_section_title
;
 Five new 3D transition MOFs based on
 1-(3,5-dicarboxylatobenzyl)-3,5-pyrazole dicarboxylic acid displaying the
 unique luminescent sensing towards Fe3+ and magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT00933G
_journal_year                    2019
_chemical_formula_moiety         'C14 H16 Ba2 N2 O13, 2(O)'
_chemical_formula_sum            'C14 H16 Ba2 N2 O15'
_chemical_formula_weight         726.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-05-13
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-04-05 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0625(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3811(8)
_cell_length_b                   18.3474(17)
_cell_length_c                   13.1915(12)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.64
_cell_volume                     2192.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.983
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13409
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_min         2.220
_exptl_absorpt_coefficient_mu    3.648
_exptl_absorpt_correction_T_max  0.7125
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+0.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4733
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00933g2.cif
_cod_data_source_block           2(Ba)
_cod_database_code               7049625
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.712
_shelx_estimated_absorpt_t_min   0.629
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W, All C(H,H) groups
 At 1.5 times of:
  {H3WA,H3WB} of O3W, {H1WA,H1WB} of O1W, {H4WC,H4WD} of O4WB, {H4WA,H4WB} of
  O4WA, {H6WA,H6WB} of O6W
2. Rigid bond restraints
 O5, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O5WA) \\sim Ueq, Uanis(O7WB) \\sim Ueq, Uanis(O7WA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5WB) \\sim Ueq, Uanis(O7WB) \\sim Ueq, Uanis(O7WA) \\sim Ueq,
Uanis(O5WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4WA(0.5) H4WA(0.5) H4WB(0.5) O4WB(0.5) H4WC(0.5) H4WD(0.5)
 O5(0.5) O5A(0.5) O5WA(0.5) O5WB(0.5) O7WA(0.5) O7WB(0.5)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O6W(H6WA,H6WB)
5.b Rotating group:
 O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
5.c Secondary CH2 refined with riding coordinates:
 O2W(H2WA,H2WB), C9(H9A,H9B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.01419(2) 0.12868(2) 1.01616(2) 0.01646(5) Uani 1 1 d . . . . .
Ba2 Ba 0.45184(2) 0.17439(2) 1.26472(2) 0.01824(5) Uani 1 1 d . . . . .
O1 O -0.0177(2) 0.17766(10) 0.80135(16) 0.0207(4) Uani 1 1 d . . . . .
O1W O -0.2658(3) 0.20154(18) 0.9676(2) 0.0533(7) Uani 1 1 d . . . . .
H1WA H -0.3298 0.2016 0.9070 0.080 Uiso 1 1 d R . . . .
H1WB H -0.2573 0.2468 0.9538 0.080 Uiso 1 1 d R . . . .
O2 O 0.1427(2) 0.08882(12) 0.85969(15) 0.0272(5) Uani 1 1 d . . . . .
O2W O 0.2925(2) 0.20616(12) 1.04234(18) 0.0319(5) Uani 1 1 d . . . . .
H2WA H 0.2762 0.2581 1.0311 0.038 Uiso 1 1 calc R . . . .
H2WB H 0.3468 0.1879 0.9943 0.038 Uiso 1 1 calc R . . . .
O3 O -0.2689(2) 0.16835(12) 0.40569(17) 0.0278(5) Uani 1 1 d . . . . .
O3W O 0.1551(3) 0.2073(2) 1.2657(3) 0.0702(10) Uani 1 1 d . . . . .
H3WA H 0.1166 0.2349 1.2141 0.105 Uiso 1 1 d R . . . .
H3WB H 0.1058 0.1680 1.2607 0.105 Uiso 1 1 d R . . . .
O4 O -0.1101(3) 0.15151(15) 0.30894(17) 0.0358(5) Uani 1 1 d . . . . .
O4WA O 0.6912(12) 0.2353(5) 1.1833(9) 0.050(2) Uani 0.5 1 d . . P A 1
H4WA H 0.6803 0.2236 1.1136 0.074 Uiso 0.5 1 d GR . P A 1
H4WB H 0.7810 0.2143 1.2151 0.074 Uiso 0.5 1 d GR . P A 1
O4WB O 0.6513(11) 0.2072(7) 1.1604(8) 0.061(3) Uani 0.5 1 d . . P A 2
H4WC H 0.6349 0.1831 1.0955 0.091 Uiso 0.5 1 d GR . P A 2
H4WD H 0.7459 0.1903 1.1943 0.091 Uiso 0.5 1 d GR . P A 2
O5 O 0.7574(8) -0.0790(4) 0.8315(6) 0.0403(17) Uani 0.5 1 d . U P B 1
O5A O 0.7061(7) -0.0729(4) 0.8652(5) 0.0329(15) Uani 0.5 1 d . . P B 2
O6 O 0.8485(2) 0.02533(12) 0.89869(17) 0.0329(5) Uani 1 1 d . . . . .
O6W O -0.1451(3) 0.06061(14) 1.1405(2) 0.0513(7) Uani 1 1 d . . . . .
H6WA H -0.1581 0.0121 1.1388 0.077 Uiso 1 1 d R . . . .
H6WB H -0.1391 0.0855 1.2033 0.077 Uiso 1 1 d R . . . .
O7 O 0.5328(3) 0.22729(11) 0.58553(19) 0.0395(6) Uani 1 1 d . . . . .
O8 O 0.4094(3) 0.15420(12) 0.45961(16) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.4656(2) 0.03658(11) 0.61237(17) 0.0139(4) Uani 1 1 d . . . . .
N2 N 0.5323(2) -0.01040(12) 0.68826(17) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.0620(3) 0.12573(15) 0.7858(2) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.0655(3) 0.10707(15) 0.6754(2) 0.0169(5) Uani 1 1 d . . . . .
C3 C -0.0441(3) 0.13156(14) 0.5902(2) 0.0177(5) Uani 1 1 d . . . . .
H3 H -0.1254 0.1562 0.6011 0.021 Uiso 1 1 calc R . . . .
C4 C -0.0330(3) 0.11936(15) 0.4882(2) 0.0171(5) Uani 1 1 d . . . . .
C5 C 0.0898(3) 0.08212(15) 0.4733(2) 0.0175(5) Uani 1 1 d . . . . .
H5 H 0.0996 0.0753 0.4056 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1964(3) 0.05540(14) 0.5573(2) 0.0152(5) Uani 1 1 d . . . . .
C7 C 0.1842(3) 0.06790(15) 0.6585(2) 0.0179(5) Uani 1 1 d . . . . .
H7 H 0.2561 0.0499 0.7155 0.021 Uiso 1 1 calc R . . . .
C8 C -0.1465(3) 0.14868(16) 0.3945(2) 0.0203(6) Uani 1 1 d . . . . .
C9 C 0.3272(3) 0.01481(14) 0.5378(2) 0.0154(5) Uani 1 1 d . . . . .
H9A H 0.3126 -0.0372 0.5440 0.018 Uiso 1 1 calc R . . . .
H9B H 0.3337 0.0245 0.4668 0.018 Uiso 1 1 calc R . . . .
C10 C 0.6455(3) 0.02759(15) 0.7484(2) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.6501(3) 0.09844(14) 0.7118(2) 0.0181(5) Uani 1 1 d . . . . .
H11 H 0.7182 0.1346 0.7401 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5319(3) 0.10339(14) 0.6247(2) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.7496(4) -0.00966(16) 0.8392(2) 0.0284(7) Uani 1 1 d . U . . .
C14 C 0.4867(3) 0.16611(15) 0.5502(2) 0.0198(6) Uani 1 1 d . . . . .
O5WA O 0.4345(9) 0.1742(4) 0.8695(7) 0.069(2) Uani 0.5 1 d . U P C -1
O5WB O 0.4497(16) 0.1259(10) 0.9151(13) 0.172(6) Uani 0.5 1 d . U P D -2
O7WA O -0.4484(8) 0.0856(4) 1.1097(6) 0.082(2) Uani 0.5 1 d . U P E -1
O7WB O -0.4729(13) 0.0441(8) 1.0115(11) 0.156(5) Uani 0.5 1 d . U P F -2
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'
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
O1 Ba1 O2W 80.05(6) . .
O1 Ba1 O6 123.12(6) . 3_657
O1 Ba1 C1 23.31(6) . .
O1 Ba1 C13 130.05(7) . 3_657
O1W Ba1 O1 77.44(7) . .
O1W Ba1 O2W 122.66(8) . .
O1W Ba1 O5A 160.39(14) . 3_657
O1W Ba1 O6 139.03(8) . 3_657
O1W Ba1 C1 98.21(7) . .
O1W Ba1 C13 150.10(9) . 3_657
O2 Ba1 O1 45.99(5) . .
O2 Ba1 O1W 120.79(7) . .
O2 Ba1 O2W 70.38(7) . .
O2 Ba1 O5A 78.30(14) . 3_657
O2 Ba1 O6 79.20(6) . 3_657
O2 Ba1 O6W 136.95(7) . .
O2 Ba1 O7 119.80(7) . 4_566
O2 Ba1 C1 23.13(6) . .
O2 Ba1 C13 84.22(7) . 3_657
O2W Ba1 O6 97.07(6) . 3_657
O2W Ba1 C1 77.14(7) . .
O2W Ba1 C13 79.05(7) . 3_657
O5 Ba1 O1 133.82(16) 3_657 .
O5 Ba1 O1W 146.21(17) 3_657 .
O5 Ba1 O2 92.94(16) 3_657 .
O5 Ba1 O2W 63.95(16) 3_657 .
O5 Ba1 O6 42.70(17) 3_657 3_657
O5 Ba1 O6W 81.55(16) 3_657 .
O5 Ba1 O7 96.08(17) 3_657 4_566
O5 Ba1 C1 115.16(17) 3_657 .
O5 Ba1 C13 21.27(17) 3_657 3_657
O5A Ba1 O1 119.23(13) 3_657 .
O5A Ba1 O2W 56.32(14) 3_657 .
O5A Ba1 O6 42.57(14) 3_657 3_657
O5A Ba1 C1 100.29(14) 3_657 .
O5A Ba1 C13 22.75(14) 3_657 3_657
O6 Ba1 O1 75.99(6) 1_455 .
O6 Ba1 O1W 80.82(8) 1_455 .
O6 Ba1 O2 71.25(7) 1_455 .
O6 Ba1 O2W 141.47(7) 1_455 .
O6 Ba1 O5 115.03(17) 1_455 3_657
O6 Ba1 O5A 111.97(15) 1_455 3_657
O6 Ba1 O6 72.34(7) 1_455 3_657
O6 Ba1 O6W 72.76(8) 1_455 .
O6 Ba1 O7 147.08(7) 1_455 4_566
O6 Ba1 C1 68.91(7) 1_455 .
O6 Ba1 C13 21.56(6) 3_657 3_657
O6 Ba1 C13 93.83(7) 1_455 3_657
O6W Ba1 O1 140.91(8) . .
O6W Ba1 O1W 74.94(8) . .
O6W Ba1 O2W 138.61(8) . .
O6W Ba1 O5A 94.20(14) . 3_657
O6W Ba1 O6 67.93(7) . 3_657
O6W Ba1 O7 103.25(8) . 4_566
O6W Ba1 C1 141.66(8) . .
O6W Ba1 C13 75.39(9) . 3_657
O7 Ba1 O1 90.50(6) 4_566 .
O7 Ba1 O1W 66.86(8) 4_566 .
O7 Ba1 O2W 61.35(7) 4_566 .
O7 Ba1 O5A 100.85(15) 4_566 3_657
O7 Ba1 O6 137.72(6) 4_566 3_657
O7 Ba1 C1 108.48(7) 4_566 .
O7 Ba1 C13 117.22(7) 4_566 3_657
C1 Ba1 O6 100.19(7) . 3_657
C1 Ba1 C13 107.30(8) . 3_657
Ba1 Ba2 Ba1 123.335(5) . 4_666
O1 Ba2 Ba1 32.46(4) 4_666 4_666
O1 Ba2 Ba1 109.61(4) 4_666 .
O1 Ba2 O2W 89.00(6) 4_666 .
O1 Ba2 O3 83.45(6) 4_666 1_656
O1 Ba2 O3W 81.23(9) 4_666 .
O1 Ba2 O4WA 68.7(2) 4_666 .
O1 Ba2 N2 158.78(6) 4_666 3_657
O2W Ba2 Ba1 37.93(4) . .
O2W Ba2 Ba1 117.96(4) . 4_666
O2W Ba2 N2 112.08(6) . 3_657
O3 Ba2 Ba1 166.60(5) 1_656 .
O3 Ba2 Ba1 69.37(4) 1_656 4_666
O3 Ba2 O2W 143.71(6) 1_656 .
O3 Ba2 O3W 138.86(9) 1_656 .
O3 Ba2 O4WA 65.6(2) 1_656 .
O3 Ba2 N2 80.72(6) 1_656 3_657
O3W Ba2 Ba1 49.67(8) . .
O3W Ba2 Ba1 77.46(8) . 4_666
O3W Ba2 O2W 73.91(8) . .
O3W Ba2 O4WA 139.3(2) . .
O3W Ba2 N2 101.70(8) . 3_657
O4WA Ba2 Ba1 89.92(19) . 4_666
O4WA Ba2 Ba1 115.5(2) . .
O4WA Ba2 O2W 78.6(2) . .
O4WA Ba2 N2 116.4(2) . 3_657
O4WB Ba2 Ba1 106.8(2) . .
O4WB Ba2 Ba1 102.1(2) . 4_666
O4WB Ba2 O1 79.2(3) . 4_666
O4WB Ba2 O2W 71.8(2) . .
O4WB Ba2 O3 71.9(2) . 1_656
O4WB Ba2 O3W 140.5(3) . .
O4WB Ba2 O5A 99.9(3) . 3_657
O4WB Ba2 O8 144.3(2) . 1_556
O4WB Ba2 N2 108.8(3) . 3_657
O5 Ba2 Ba1 30.81(15) 3_657 .
O5 Ba2 Ba1 138.87(16) 3_657 4_666
O5 Ba2 O1 138.81(16) 3_657 4_666
O5 Ba2 O2W 62.94(16) 3_657 .
O5 Ba2 O3 137.04(16) 3_657 1_656
O5 Ba2 O3W 63.02(18) 3_657 .
O5 Ba2 O4WA 127.3(2) 3_657 .
O5 Ba2 O8 95.12(16) 3_657 1_556
O5 Ba2 N2 56.52(16) 3_657 3_657
O5A Ba2 Ba1 35.23(15) 3_657 .
O5A Ba2 Ba1 154.12(14) 3_657 4_666
O5A Ba2 O1 143.60(15) 3_657 4_666
O5A Ba2 O2W 57.17(14) 3_657 .
O5A Ba2 O3 131.37(15) 3_657 1_656
O5A Ba2 O3W 76.90(17) 3_657 .
O5A Ba2 O8 108.34(14) 3_657 1_556
O5A Ba2 N2 56.05(15) 3_657 3_657
O8 Ba2 Ba1 58.41(5) 1_556 4_666
O8 Ba2 Ba1 108.92(5) 1_556 .
O8 Ba2 O1 90.14(6) 1_556 4_666
O8 Ba2 O2W 142.65(6) 1_556 .
O8 Ba2 O3 73.04(7) 1_556 1_656
O8 Ba2 O3W 69.07(8) 1_556 .
O8 Ba2 O4WA 134.9(2) 1_556 .
O8 Ba2 N2 71.78(6) 1_556 3_657
N2 Ba2 Ba1 87.29(4) 3_657 .
N2 Ba2 Ba1 127.10(4) 3_657 4_666
Ba2 O1 Ba1 116.98(7) 4_565 .
C1 O1 Ba1 90.58(16) . .
C1 O1 Ba2 138.94(17) . 4_565
Ba1 O1W H1WA 125.5 . .
Ba1 O1W H1WB 111.6 . .
H1WA O1W H1WB 83.3 . .
C1 O2 Ba1 98.35(16) . .
Ba1 O2W Ba2 103.06(7) . .
Ba1 O2W H2WA 111.2 . .
Ba1 O2W H2WB 111.2 . .
Ba2 O2W H2WA 111.2 . .
Ba2 O2W H2WB 111.2 . .
H2WA O2W H2WB 109.1 . .
C8 O3 Ba2 131.69(18) . 1_454
Ba2 O3W H3WA 109.6 . .
Ba2 O3W H3WB 109.4 . .
H3WA O3W H3WB 109.5 . .
Ba2 O4WA H4WA 112.1 . .
Ba2 O4WA H4WB 111.6 . .
H4WA O4WA H4WB 101.9 . .
Ba2 O4WB H4WC 113.2 . .
Ba2 O4WB H4WD 112.6 . .
H4WC O4WB H4WD 100.9 . .
Ba1 O5 Ba2 118.4(3) 3_657 3_657
C13 O5 Ba1 109.2(4) . 3_657
C13 O5 Ba2 129.4(4) . 3_657
Ba2 O5A Ba1 111.9(2) 3_657 3_657
C13 O5A Ba1 99.0(4) . 3_657
C13 O5A Ba2 127.2(4) . 3_657
Ba1 O6 Ba1 107.66(7) 1_655 3_657
C13 O6 Ba1 86.01(17) . 3_657
C13 O6 Ba1 165.6(2) . 1_655
Ba1 O6W H6WA 121.3 . .
Ba1 O6W H6WB 112.7 . .
H6WA O6W H6WB 118.9 . .
C14 O7 Ba1 138.05(19) . 4_665
C14 O8 Ba2 133.62(19) . 1_554
N2 N1 C9 119.0(2) . .
N2 N1 C12 112.1(2) . .
C12 N1 C9 128.4(2) . .
N1 N2 Ba2 140.10(16) . 3_657
C10 N2 Ba2 113.60(16) . 3_657
C10 N2 N1 104.5(2) . .
O1 C1 Ba1 66.11(14) . .
O1 C1 O2 122.7(2) . .
O1 C1 C2 119.5(2) . .
O2 C1 Ba1 58.53(14) . .
O2 C1 C2 117.7(2) . .
C2 C1 Ba1 166.19(18) . .
C3 C2 C1 120.9(2) . .
C3 C2 C7 119.5(2) . .
C7 C2 C1 119.5(2) . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.3(2) . .
C4 C3 H3 119.8 . .
C3 C4 C5 119.0(2) . .
C3 C4 C8 121.4(2) . .
C5 C4 C8 119.5(2) . .
C4 C5 H5 119.5 . .
C6 C5 C4 121.0(2) . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.4(2) . .
C5 C6 C9 119.4(2) . .
C7 C6 C9 121.2(2) . .
C2 C7 H7 119.7 . .
C6 C7 C2 120.6(2) . .
C6 C7 H7 119.7 . .
O3 C8 O4 124.4(3) . .
O3 C8 C4 118.8(3) . .
O4 C8 C4 116.8(2) . .
N1 C9 C6 111.5(2) . .
N1 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C6 C9 H9A 109.3 . .
C6 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
N2 C10 C11 111.8(2) . .
N2 C10 C13 119.1(2) . .
C11 C10 C13 129.1(2) . .
C10 C11 H11 127.5 . .
C12 C11 C10 105.1(2) . .
C12 C11 H11 127.5 . .
N1 C12 C11 106.5(2) . .
N1 C12 C14 124.6(2) . .
C11 C12 C14 128.7(2) . .
O5 C13 Ba1 49.6(3) . 3_657
O5 C13 C10 115.3(4) . .
O5A C13 Ba1 58.3(3) . 3_657
O5A C13 C10 115.6(4) . .
O6 C13 Ba1 72.43(17) . 3_657
O6 C13 O5 121.4(4) . .
O6 C13 O5A 122.2(4) . .
O6 C13 C10 119.9(3) . .
C10 C13 Ba1 162.4(2) . 3_657
O7 C14 C12 115.7(2) . .
O8 C14 O7 125.0(3) . .
O8 C14 C12 119.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.913(2) .
Ba1 O1W 2.868(3) .
Ba1 O2 2.746(2) .
Ba1 O2W 2.913(2) .
Ba1 O5 2.687(7) 3_657
Ba1 O5A 2.871(7) 3_657
Ba1 O6 3.187(2) 3_657
Ba1 O6 2.676(2) 1_455
Ba1 O6W 2.785(2) .
Ba1 O7 2.787(2) 4_566
Ba1 C1 3.186(3) .
Ba1 C13 3.335(3) 3_657
Ba2 Ba1 4.8363(4) 4_666
Ba2 O1 2.7589(19) 4_666
Ba2 O2W 2.984(2) .
Ba2 O3 2.793(2) 1_656
Ba2 O3W 2.852(3) .
Ba2 O4WA 2.949(12) .
Ba2 O4WB 2.663(12) .
Ba2 O5 2.689(7) 3_657
Ba2 O5A 2.698(7) 3_657
Ba2 O8 2.727(2) 1_556
Ba2 N2 3.068(2) 3_657
O1 Ba2 2.7588(18) 4_565
O1 C1 1.261(3) .
O1W H1WA 0.8667 .
O1W H1WB 0.8584 .
O2 C1 1.265(3) .
O2W H2WA 0.9700 .
O2W H2WB 0.9700 .
O3 Ba2 2.7932(19) 1_454
O3 C8 1.249(3) .
O3W H3WA 0.8497 .
O3W H3WB 0.8502 .
O4 C8 1.262(4) .
O4WA H4WA 0.9236 .
O4WA H4WB 0.9226 .
O4WB H4WC 0.9399 .
O4WB H4WD 0.9364 .
O5 Ba1 2.687(7) 3_657
O5 Ba2 2.689(7) 3_657
O5 C13 1.281(8) .
O5A Ba1 2.871(7) 3_657
O5A Ba2 2.698(7) 3_657
O5A C13 1.305(7) .
O6 Ba1 3.187(2) 3_657
O6 Ba1 2.676(2) 1_655
O6 C13 1.228(3) .
O6W H6WA 0.8987 .
O6W H6WB 0.9344 .
O7 Ba1 2.787(2) 4_665
O7 C14 1.249(3) .
O8 Ba2 2.727(2) 1_554
O8 C14 1.246(3) .
N1 N2 1.346(3) .
N1 C9 1.466(3) .
N1 C12 1.365(3) .
N2 Ba2 3.068(2) 3_657
N2 C10 1.343(3) .
C1 C2 1.504(4) .
C2 C3 1.386(4) .
C2 C7 1.392(4) .
C3 H3 0.9300 .
C3 C4 1.394(4) .
C4 C5 1.396(4) .
C4 C8 1.506(4) .
C5 H5 0.9300 .
C5 C6 1.375(4) .
C6 C7 1.389(4) .
C6 C9 1.513(3) .
C7 H7 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.391(4) .
C10 C13 1.500(4) .
C11 H11 0.9300 .
C11 C12 1.377(4) .
C12 C14 1.501(4) .
C13 Ba1 3.334(3) 3_657
