#------------------------------------------------------------------------------
#$Date: 2018-11-03 01:28:58 +0200 (Sat, 03 Nov 2018) $
#$Revision: 211769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/01/1550175.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_1550175
loop_
_publ_author_name
'Rought, Peter'
'Marsh, Christopher'
'Pili, Simona'
'Silverwood, Ian Philip'
'Garcia Sakai, Victoria'
'Li, Ming'
'Brown, Martyn'
'Argent, Stephen'
'Vitorica-Yrzebal, Inigo'
'Whitehead, George F. S.'
'Warren, Mark R.'
'Yang, Sihai'
'Schroder, Martin'
_publ_section_title
;
 Modulating proton diffusion and conductivity in metal-organic frameworks
 by incorporation of accessible free carboxylic acid groups
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03022G
_journal_year                    2019
_chemical_formula_moiety         'C25 H21 Ba N O10'
_chemical_formula_sum            'C25 H21 Ba N O10'
_chemical_formula_weight         632.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                114.960(4)
_cell_angle_beta                 94.483(3)
_cell_angle_gamma                104.346(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9225(3)
_cell_length_b                   12.5631(6)
_cell_length_c                   14.0398(5)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      28.9480
_cell_measurement_theta_min      3.7570
_cell_volume                     1200.53(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  51.00   1.00    1.00    --  -17.92  57.00   0.00   35
  2  ω     47.00  73.00   1.00    1.00    --   19.02  19.00 120.00   26
  3  ω     -8.00  81.00   1.00    1.00    --   19.02  77.00  90.00   89
  4  ω    -31.00  11.00   1.00    1.00    --  -17.92 -77.00 120.00   42
  5  ω    -50.00  46.00   1.00    1.00    --   19.02 -77.00 -30.00   96
  6  ω     52.00  78.00   1.00    1.00    --   19.02-178.00 -90.00   26
  7  ω    -86.00  -7.00   1.00    1.00    --  -17.92 -57.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         3.273
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+1.6124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5035
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03022g2.cif
_cod_data_source_block           ams27
_cod_original_cell_volume        1200.53(9)
_cod_database_code               1550175
_shelxl_version_number           2014/6
_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   0.821
_shelx_estimated_absorpt_t_min   0.452
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 H3A-H3B
 1.34 with sigma of 0.04
 Ba1-H3A \\sim Ba1-H3B
 with sigma of 0.02
3.a Riding coordinates:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C3(H3), C13(H13), C10(H10), C6(H6), C11(H11), C14(H14),
 C18(H18), C17(H17), C23(H23)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ba1 Ba 0.54563(2) 0.66071(2) 0.17239(2) 0.01099(7) Uani 1 1 d D
O1 O 0.3268(3) 0.4294(2) 0.01812(18) 0.0158(5) Uani 1 1 d .
O2 O 0.2037(3) 0.2254(2) -0.07557(18) 0.0140(5) Uani 1 1 d .
O6 O -0.3567(3) 0.4756(2) 0.20050(18) 0.0147(5) Uani 1 1 d .
O9 O 0.6685(3) -0.0382(2) 0.1273(2) 0.0176(5) Uani 1 1 d .
H9 H 0.7140 -0.0957 0.1113 0.026 Uiso 1 1 calc GR
O5 O -0.1173(3) 0.6245(2) 0.2207(2) 0.0190(5) Uani 1 1 d .
O10 O 0.4197(3) -0.1891(2) 0.0967(2) 0.0213(5) Uani 1 1 d .
O7 O -0.4253(3) 0.5412(2) 0.67114(19) 0.0188(5) Uani 1 1 d .
H7 H -0.5012 0.5396 0.7095 0.028 Uiso 1 1 calc GR
O8 O -0.4853(4) 0.3420(3) 0.6323(2) 0.0275(6) Uani 1 1 d .
C1 C 0.2253(4) 0.3277(3) 0.0054(2) 0.0101(6) Uani 1 1 d .
O3 O 0.2289(4) 0.7145(3) 0.2101(3) 0.0430(9) Uani 1 1 d D
H3A H 0.2441 0.7869 0.2157 0.065 Uiso 1 1 d DR
H3B H 0.1272 0.6789 0.2130 0.065 Uiso 1 1 d DR
C2 C 0.1170(4) 0.3321(3) 0.0902(2) 0.0105(6) Uani 1 1 d .
C22 C 0.4938(5) -0.0839(3) 0.1127(3) 0.0144(7) Uani 1 1 d .
C12 C -0.3303(4) 0.4146(3) 0.5219(3) 0.0151(7) Uani 1 1 d .
C8 C -0.1910(4) 0.5180(3) 0.2073(2) 0.0125(6) Uani 1 1 d .
C7 C 0.1053(4) 0.2570(3) 0.1416(2) 0.0110(6) Uani 1 1 d .
C21 C 0.3875(4) 0.1983(3) 0.1242(2) 0.0127(6) Uani 1 1 d .
H21 H 0.4464 0.2745 0.1250 0.015 Uiso 1 1 calc R
C15 C -0.4198(5) 0.4289(3) 0.6139(3) 0.0170(7) Uani 1 1 d .
C20 C 0.4815(4) 0.1172(3) 0.1205(2) 0.0128(6) Uani 1 1 d .
H20 H 0.6052 0.1391 0.1206 0.015 Uiso 1 1 calc R
C3 C 0.0238(4) 0.4179(3) 0.1175(2) 0.0128(6) Uani 1 1 d .
H3 H 0.0327 0.4688 0.0826 0.015 Uiso 1 1 calc R
C13 C -0.3325(5) 0.2979(3) 0.4499(3) 0.0186(7) Uani 1 1 d .
H13 H -0.3856 0.2293 0.4618 0.022 Uiso 1 1 calc R
C9 C -0.1767(4) 0.3802(3) 0.3427(2) 0.0132(6) Uani 1 1 d .
C10 C -0.1695(4) 0.4984(3) 0.4179(2) 0.0133(6) Uani 1 1 d .
H10 H -0.1104 0.5679 0.4086 0.016 Uiso 1 1 calc R
C6 C 0.0040(4) 0.2751(3) 0.2211(2) 0.0125(6) Uani 1 1 d .
H6 H -0.0017 0.2262 0.2577 0.015 Uiso 1 1 calc R
C19 C 0.3958(4) 0.0046(3) 0.1167(2) 0.0129(6) Uani 1 1 d .
C5 C -0.0888(4) 0.3608(3) 0.2495(2) 0.0117(6) Uani 1 1 d .
C4 C -0.0818(4) 0.4321(3) 0.1940(3) 0.0122(6) Uani 1 1 d .
C11 C -0.2476(4) 0.5154(3) 0.5058(3) 0.0146(7) Uani 1 1 d .
H11 H -0.2447 0.5961 0.5553 0.018 Uiso 1 1 calc R
C14 C -0.2582(5) 0.2801(3) 0.3606(3) 0.0172(7) Uani 1 1 d .
H14 H -0.2627 0.1990 0.3111 0.021 Uiso 1 1 calc R
C16 C 0.2064(4) 0.1678(3) 0.1265(2) 0.0121(6) Uani 1 1 d .
C18 C 0.2131(4) -0.0291(3) 0.1144(3) 0.0149(7) Uani 1 1 d .
H18 H 0.1530 -0.1076 0.1089 0.018 Uiso 1 1 calc R
C17 C 0.1202(4) 0.0527(3) 0.1203(3) 0.0143(6) Uani 1 1 d .
H17 H -0.0035 0.0305 0.1200 0.017 Uiso 1 1 calc R
O4 O 0.7570(5) 0.8933(3) 0.3257(3) 0.0484(9) Uani 1 1 d .
N1 N 1.0457(8) 1.0358(5) 0.3936(4) 0.0655(15) Uani 1 1 d .
C23 C 0.9277(9) 0.9234(6) 0.3300(4) 0.0612(16) Uani 1 1 d .
H23 H 0.9730 0.8610 0.2846 0.073 Uiso 1 1 calc R
C24 C 0.9856(12) 1.1375(6) 0.4617(6) 0.101(3) Uani 1 1 d .
H24A H 0.9780 1.1895 0.4266 0.151 Uiso 1 1 calc GR
H24B H 1.0703 1.1869 0.5308 0.151 Uiso 1 1 calc GR
H24C H 0.8679 1.1046 0.4737 0.151 Uiso 1 1 calc GR
C25 C 1.2321(10) 1.0570(10) 0.3965(7) 0.131(4) Uani 1 1 d .
H25A H 1.2521 0.9808 0.3464 0.197 Uiso 1 1 calc GR
H25B H 1.2945 1.0826 0.4694 0.197 Uiso 1 1 calc GR
H25C H 1.2775 1.1223 0.3755 0.197 Uiso 1 1 calc GR
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 Ba1 33.63(5) . 2_665
O1 Ba1 Ba1 33.28(5) 2_665 2_665
O1 Ba1 O1 66.91(8) . 2_665
O1 Ba1 O2 45.77(7) 2_665 2_665
O1 Ba1 O2 110.34(6) . 2_665
O1 Ba1 O6 69.93(7) . 1_655
O1 Ba1 O5 71.52(7) 2_665 1_655
O1 Ba1 O5 105.02(7) . 1_655
O1 Ba1 O10 86.82(7) 2_665 1_565
O1 Ba1 O10 99.06(7) . 1_565
O1 Ba1 O8 150.85(7) 2_665 2_566
O1 Ba1 O8 102.80(8) . 2_566
O1 Ba1 C1 22.74(7) 2_665 2_665
O1 Ba1 C1 88.43(7) . 2_665
O1 Ba1 O3 85.29(9) . .
O1 Ba1 C8 74.08(7) 2_665 1_655
O1 Ba1 C8 85.84(8) . 1_655
O2 Ba1 Ba1 77.72(4) 2_665 2_665
O2 Ba1 C1 23.03(7) 2_665 2_665
O2 Ba1 C8 90.77(7) 2_665 1_655
O6 Ba1 Ba1 74.33(5) 1_655 2_665
O6 Ba1 O1 83.76(7) 1_655 2_665
O6 Ba1 O2 111.71(6) 1_655 2_665
O6 Ba1 O5 45.73(7) 1_655 1_655
O6 Ba1 O10 167.69(7) 1_655 1_565
O6 Ba1 O8 67.15(7) 1_655 2_566
O6 Ba1 C1 98.18(7) 1_655 2_665
O6 Ba1 C8 23.14(8) 1_655 1_655
O5 Ba1 Ba1 87.92(5) 1_655 2_665
O5 Ba1 O2 72.65(7) 1_655 2_665
O5 Ba1 C1 70.65(7) 1_655 2_665
O5 Ba1 C8 22.87(8) 1_655 1_655
O10 Ba1 Ba1 93.47(5) 1_565 2_665
O10 Ba1 O2 66.10(7) 1_565 2_665
O10 Ba1 O5 137.34(7) 1_565 1_655
O10 Ba1 C1 75.45(7) 1_565 2_665
O10 Ba1 C8 156.68(8) 1_565 1_655
O8 Ba1 Ba1 131.14(6) 2_566 2_665
O8 Ba1 O2 144.14(8) 2_566 2_665
O8 Ba1 O5 86.11(8) 2_566 1_655
O8 Ba1 O10 122.23(7) 2_566 1_565
O8 Ba1 C1 156.22(8) 2_566 2_665
O8 Ba1 C8 78.11(8) 2_566 1_655
C1 Ba1 Ba1 55.14(6) 2_665 2_665
O3 Ba1 Ba1 110.24(8) . 2_665
O3 Ba1 O1 130.99(9) . 2_665
O3 Ba1 O2 123.28(8) . 2_665
O3 Ba1 O6 124.68(8) . 1_655
O3 Ba1 O5 157.33(9) . 1_655
O3 Ba1 O10 57.56(8) . 1_565
O3 Ba1 O8 71.79(9) . 2_566
O3 Ba1 C1 130.70(9) . 2_665
O3 Ba1 C8 145.76(9) . 1_655
C8 Ba1 Ba1 77.97(6) 1_655 2_665
C8 Ba1 C1 81.95(8) 1_655 2_665
O4 Ba1 Ba1 146.95(8) . 2_665
O4 Ba1 O1 178.65(9) . .
O4 Ba1 O1 113.68(10) . 2_665
O4 Ba1 O2 69.94(9) . 2_665
O4 Ba1 O6 111.25(9) . 1_655
O4 Ba1 O5 76.33(9) . 1_655
O4 Ba1 O10 79.82(9) . 1_565
O4 Ba1 O8 77.26(10) . 2_566
O4 Ba1 C1 92.01(10) . 2_665
O4 Ba1 O3 93.47(11) . .
O4 Ba1 C8 95.49(10) . 1_655
Ba1 O1 Ba1 113.09(8) . 2_665
C1 O1 Ba1 97.75(18) . 2_665
C1 O1 Ba1 143.5(2) . .
C1 O2 Ba1 92.64(19) . 2_665
C8 O6 Ba1 96.96(19) . 1_455
C22 O9 H9 109.5 . .
C8 O5 Ba1 92.54(19) . 1_455
C22 O10 Ba1 129.3(2) . 1_545
C15 O7 H7 109.5 . .
C15 O8 Ba1 130.3(2) . 2_566
O1 C1 Ba1 59.51(15) . 2_665
O1 C1 O2 123.8(3) . .
O1 C1 C2 116.7(3) . .
O2 C1 Ba1 64.33(16) . 2_665
O2 C1 C2 119.4(3) . .
C2 C1 Ba1 175.5(2) . 2_665
Ba1 O3 H3A 106.7 . .
Ba1 O3 H3B 138.1 . .
H3A O3 H3B 115.1 . .
C7 C2 C1 124.6(3) . .
C3 C2 C1 116.3(3) . .
C3 C2 C7 119.1(3) . .
O9 C22 C19 113.9(3) . .
O10 C22 O9 123.0(3) . .
O10 C22 C19 123.1(3) . .
C13 C12 C15 118.9(3) . .
C13 C12 C11 119.4(3) . .
C11 C12 C15 121.7(3) . .
O6 C8 Ba1 59.90(16) . 1_455
O6 C8 C4 117.4(3) . .
O5 C8 Ba1 64.59(17) . 1_455
O5 C8 O6 123.2(3) . .
O5 C8 C4 119.3(3) . .
C4 C8 Ba1 165.8(2) . 1_455
C2 C7 C16 125.2(3) . .
C6 C7 C2 117.7(3) . .
C6 C7 C16 116.8(3) . .
C20 C21 H21 120.0 . .
C20 C21 C16 120.1(3) . .
C16 C21 H21 120.0 . .
O7 C15 C12 113.9(3) . .
O8 C15 O7 123.6(3) . .
O8 C15 C12 122.4(3) . .
C21 C20 H20 119.8 . .
C19 C20 C21 120.4(3) . .
C19 C20 H20 119.8 . .
C2 C3 H3 118.7 . .
C4 C3 C2 122.7(3) . .
C4 C3 H3 118.7 . .
C12 C13 H13 119.7 . .
C12 C13 C14 120.6(3) . .
C14 C13 H13 119.7 . .
C10 C9 C5 121.3(3) . .
C10 C9 C14 118.4(3) . .
C14 C9 C5 120.1(3) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.6 . .
C7 C6 H6 118.1 . .
C5 C6 C7 123.7(3) . .
C5 C6 H6 118.1 . .
C20 C19 C22 121.4(3) . .
C20 C19 C18 120.0(3) . .
C18 C19 C22 118.6(3) . .
C6 C5 C9 118.5(3) . .
C6 C5 C4 118.0(3) . .
C4 C5 C9 123.3(3) . .
C3 C4 C8 117.3(3) . .
C3 C4 C5 118.7(3) . .
C5 C4 C8 123.9(3) . .
C12 C11 H11 119.9 . .
C10 C11 C12 120.2(3) . .
C10 C11 H11 119.9 . .
C13 C14 C9 120.5(3) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C21 C16 C7 121.8(3) . .
C21 C16 C17 119.1(3) . .
C17 C16 C7 119.1(3) . .
C19 C18 H18 120.2 . .
C17 C18 C19 119.5(3) . .
C17 C18 H18 120.2 . .
C16 C17 H17 119.6 . .
C18 C17 C16 120.8(3) . .
C18 C17 H17 119.6 . .
C23 O4 Ba1 118.3(3) . .
C23 N1 C24 120.6(6) . .
C23 N1 C25 120.7(7) . .
C25 N1 C24 118.7(7) . .
O4 C23 N1 125.3(6) . .
O4 C23 H23 117.3 . .
N1 C23 H23 117.3 . .
N1 C24 H24A 109.5 . .
N1 C24 H24B 109.5 . .
N1 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 H25A 109.5 . .
N1 C25 H25B 109.5 . .
N1 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Ba1 4.6659(5) 2_665
Ba1 O1 2.809(2) 2_665
Ba1 O1 2.783(2) .
Ba1 O2 2.915(2) 2_665
Ba1 O6 2.790(2) 1_655
Ba1 O5 2.894(2) 1_655
Ba1 O10 2.854(2) 1_565
Ba1 O8 2.833(2) 2_566
Ba1 C1 3.230(3) 2_665
Ba1 O3 2.789(3) .
Ba1 C8 3.201(3) 1_655
Ba1 O4 2.771(3) .
O1 Ba1 2.809(2) 2_665
O1 C1 1.260(4) .
O2 Ba1 2.915(2) 2_665
O2 C1 1.265(4) .
O6 Ba1 2.790(2) 1_455
O6 C8 1.267(4) .
O9 H9 0.8400 .
O9 C22 1.323(4) .
O5 Ba1 2.894(2) 1_455
O5 C8 1.245(4) .
O10 Ba1 2.854(2) 1_545
O10 C22 1.220(4) .
O7 H7 0.8400 .
O7 C15 1.310(4) .
O8 Ba1 2.833(2) 2_566
O8 C15 1.227(4) .
C1 Ba1 3.230(3) 2_665
C1 C2 1.510(4) .
O3 H3A 0.8558 .
O3 H3B 0.8321 .
C2 C7 1.401(4) .
C2 C3 1.395(4) .
C22 C19 1.491(4) .
C12 C15 1.489(4) .
C12 C13 1.380(5) .
C12 C11 1.392(5) .
C8 Ba1 3.201(3) 1_455
C8 C4 1.505(4) .
C7 C6 1.398(4) .
C7 C16 1.488(4) .
C21 H21 0.9500 .
C21 C20 1.390(4) .
C21 C16 1.397(4) .
C20 H20 0.9500 .
C20 C19 1.385(5) .
C3 H3 0.9500 .
C3 C4 1.392(4) .
C13 H13 0.9500 .
C13 C14 1.383(4) .
C9 C10 1.395(4) .
C9 C5 1.489(4) .
C9 C14 1.398(5) .
C10 H10 0.9500 .
C10 C11 1.384(4) .
C6 H6 0.9500 .
C6 C5 1.391(4) .
C19 C18 1.398(5) .
C5 C4 1.407(4) .
C11 H11 0.9500 .
C14 H14 0.9500 .
C16 C17 1.399(5) .
C18 H18 0.9500 .
C18 C17 1.385(4) .
C17 H17 0.9500 .
O4 C23 1.300(7) .
N1 C23 1.348(7) .
N1 C24 1.454(9) .
N1 C25 1.429(9) .
C23 H23 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
