#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/64/7056419.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_7056419
loop_
_publ_author_name
'Shen, Yenan'
'Zou, Lei'
'Wang, Qiaochun'
_publ_section_title
;
 Template-directed synthesis of cucurbituril analogues using propanediurea
 as building block
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              7857
_journal_page_last               7860
_journal_paper_doi               10.1039/C7NJ01669G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C35 H68 Ba2 Cl4 N20 O24'
_chemical_formula_weight         1569.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.356(3)
_cell_length_b                   11.1923(16)
_cell_length_c                   26.552(4)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.24
_cell_volume                     5752.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37628
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.255
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0563
_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)+(0.0554P)²+38.3821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6102
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01669g2.cif
_cod_data_source_block           mo_70322aa
_cod_original_cell_volume        5752.3(14)
_cod_database_code               7056419
#BEGIN Tags that were not found in dictionaries:
_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_min   0.361
_shelx_estimated_absorpt_t_max   0.735
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Ba1 Ba 0.74310(2) 1.04419(3) 0.44581(2) 0.02391(12) Uani 1 1 d . . .
Cl1 Cl 0.74530(12) 0.7500 0.44659(9) 0.0401(5) Uani 1 2 d S T P
Cl2 Cl 0.63689(11) 0.2500 0.61019(9) 0.0395(5) Uani 1 2 d S T P
Cl3 Cl 0.8867(4) 0.1434(15) 0.66312(17) 0.033(3) Uani 0.38(2) 1 d . U P
N1 N 0.7058(2) 0.8586(4) 0.58829(16) 0.0213(8) Uani 1 1 d . . .
N2 N 0.8264(2) 0.8592(4) 0.58008(17) 0.0235(9) Uani 1 1 d . . .
N3 N 0.9205(2) 0.8593(4) 0.51845(17) 0.0235(9) Uani 1 1 d . . .
N4 N 0.9451(2) 0.8593(4) 0.43170(17) 0.0227(9) Uani 1 1 d . . .
N5 N 0.8922(2) 0.8594(4) 0.34719(16) 0.0234(9) Uani 1 1 d . . .
N6 N 0.7864(2) 0.8591(4) 0.30441(16) 0.0222(9) Uani 1 1 d . . .
N7 N 0.6599(2) 0.8591(4) 0.31374(16) 0.0219(9) Uani 1 1 d . . .
N8 N 0.5691(2) 0.8584(4) 0.37194(16) 0.0207(8) Uani 1 1 d . . .
N9 N 0.5436(2) 0.8595(4) 0.46268(15) 0.0188(8) Uani 1 1 d . . .
N10 N 0.5945(2) 0.8590(4) 0.54297(15) 0.0189(8) Uani 1 1 d . . .
O1 O 0.7610(2) 1.0066(4) 0.54520(15) 0.0280(8) Uani 1 1 d . . .
O2 O 0.88032(19) 1.0058(3) 0.46729(14) 0.0267(8) Uani 1 1 d . . .
O3 O 0.81372(19) 1.0072(3) 0.35935(14) 0.0271(8) Uani 1 1 d . . .
O4 O 0.65062(19) 1.0047(3) 0.37269(14) 0.0264(8) Uani 1 1 d . . .
O5 O 0.61676(19) 1.0077(3) 0.48683(13) 0.0234(7) Uani 1 1 d . . .
O6 O 0.8298(4) 1.2500 0.4426(4) 0.065(3) Uani 1 2 d S TU P
O7 O 0.7049(5) 1.2500 0.5028(3) 0.0514(19) Uani 1 2 d S TU P
O8 O 0.6954(7) 1.2500 0.3843(4) 0.093(4) Uani 1 2 d S TU P
C1 C 0.7640(3) 0.9119(5) 0.5697(2) 0.0231(10) Uani 1 1 d . . .
C2 C 0.8316(4) 0.7500 0.6103(3) 0.0273(16) Uani 1 2 d S T P
H2 H 0.8766 0.7500 0.6280 0.033 Uiso 1 2 calc R U P
C3 C 0.7744(4) 0.7500 0.6491(3) 0.0271(16) Uani 1 2 d S T P
H3A H 0.7772 0.6788 0.6705 0.033 Uiso 0.5 1 calc R U P
H3B H 0.7772 0.8212 0.6705 0.033 Uiso 0.5 1 calc R U P
C4 C 0.7083(4) 0.7500 0.6190(3) 0.0233(15) Uani 1 2 d S T P
H4 H 0.6685 0.7500 0.6425 0.028 Uiso 1 2 calc R U P
C5 C 0.8899(3) 0.9154(5) 0.5622(2) 0.0265(11) Uani 1 1 d . . .
H5A H 0.8800 0.9991 0.5541 0.032 Uiso 1 1 calc R U .
H5B H 0.9238 0.9147 0.5896 0.032 Uiso 1 1 calc R U .
C6 C 0.9128(3) 0.9121(5) 0.4722(2) 0.0219(10) Uani 1 1 d . . .
C7 C 0.9858(4) 0.7500 0.4371(3) 0.0253(15) Uani 1 2 d S T P
H7 H 1.0222 0.7500 0.4109 0.030 Uiso 1 2 calc R U P
C8 C 1.0201(4) 0.7500 0.4879(3) 0.0277(16) Uani 1 2 d S T P
H8A H 1.0490 0.8212 0.4921 0.033 Uiso 0.5 1 calc R U P
H8B H 1.0490 0.6788 0.4921 0.033 Uiso 0.5 1 calc R U P
C9 C 0.9610(4) 0.7500 0.5254(3) 0.0251(15) Uani 1 2 d S T P
H9 H 0.9805 0.7500 0.5598 0.030 Uiso 1 2 calc R U P
C10 C 0.9404(3) 0.9153(5) 0.3823(2) 0.0253(11) Uani 1 1 d . . .
H10A H 0.9865 0.9151 0.3670 0.030 Uiso 1 1 calc R U .
H10B H 0.9267 0.9989 0.3869 0.030 Uiso 1 1 calc R U .
C11 C 0.8293(3) 0.9131(5) 0.33820(19) 0.0226(10) Uani 1 1 d . . .
C12 C 0.8060(4) 0.7500 0.2775(3) 0.0252(15) Uani 1 2 d S T P
H12 H 0.7828 0.7500 0.2443 0.030 Uiso 1 2 calc R U P
C13 C 0.8832(4) 0.7500 0.2689(3) 0.0288(17) Uani 1 2 d S T P
H13A H 0.8975 0.6788 0.2502 0.035 Uiso 0.5 1 calc R U P
H13B H 0.8975 0.8212 0.2502 0.035 Uiso 0.5 1 calc R U P
C14 C 0.9139(4) 0.7500 0.3211(3) 0.0237(15) Uani 1 2 d S T P
H14 H 0.9648 0.7500 0.3182 0.028 Uiso 1 2 calc R U P
C15 C 0.7213(3) 0.9163(5) 0.29208(19) 0.0254(11) Uani 1 1 d . . .
H15A H 0.7163 0.9179 0.2554 0.031 Uiso 1 1 calc R U .
H15B H 0.7230 0.9994 0.3037 0.031 Uiso 1 1 calc R U .
C16 C 0.6282(3) 0.9117(5) 0.35405(19) 0.0210(10) Uani 1 1 d . . .
C17 C 0.5403(4) 0.7500 0.3499(3) 0.0224(14) Uani 1 2 d S T P
H17 H 0.4897 0.7500 0.3549 0.027 Uiso 1 2 calc R U P
C18 C 0.5556(4) 0.7500 0.2941(3) 0.0288(16) Uani 1 2 d S T P
H18A H 0.5361 0.6788 0.2780 0.035 Uiso 0.5 1 calc R U P
H18B H 0.5361 0.8212 0.2780 0.035 Uiso 0.5 1 calc R U P
C19 C 0.6333(4) 0.7500 0.2903(3) 0.0255(15) Uani 1 2 d S T P
H19 H 0.6464 0.7500 0.2543 0.031 Uiso 1 2 calc R U P
C20 C 0.5322(3) 0.9148(5) 0.41399(19) 0.0218(10) Uani 1 1 d . . .
H20A H 0.5463 0.9987 0.4160 0.026 Uiso 1 1 calc R U .
H20B H 0.4826 0.9132 0.4067 0.026 Uiso 1 1 calc R U .
C21 C 0.5870(2) 0.9128(4) 0.49669(18) 0.0185(9) Uani 1 1 d . . .
C22 C 0.5572(4) 0.7500 0.5566(3) 0.0225(14) Uani 1 2 d S T P
H22 H 0.5492 0.7500 0.5934 0.027 Uiso 1 2 calc R U P
C23 C 0.4880(4) 0.7500 0.5302(3) 0.0230(15) Uani 1 2 d S T P
H23A H 0.4613 0.6788 0.5393 0.028 Uiso 0.5 1 calc R U P
H23B H 0.4613 0.8212 0.5393 0.028 Uiso 0.5 1 calc R U P
C24 C 0.5049(4) 0.7500 0.4748(3) 0.0227(15) Uani 1 2 d S T P
H24 H 0.4612 0.7500 0.4554 0.027 Uiso 1 2 calc R U P
C25 C 0.6387(3) 0.9160(5) 0.58079(19) 0.0221(10) Uani 1 1 d . . .
H25A H 0.6464 0.9993 0.5708 0.026 Uiso 1 1 calc R U .
H25B H 0.6140 0.9169 0.6130 0.026 Uiso 1 1 calc R U .
O9 O 0.8295(4) 0.2500 0.5586(3) 0.060(2) Uani 1 2 d S T P
O10 O 0.7266(3) 0.0779(5) 0.6723(2) 0.0581(14) Uani 1 1 d . . .
O11 O 0.5073(6) 0.9009(12) 0.6853(4) 0.175(6) Uani 1 1 d . U .
O12 O 0.7027(13) 0.7500 0.7867(7) 0.176(8) Uani 1 2 d S TU P
O13 O 0.6460(4) 0.9176(8) 0.7231(4) 0.106(3) Uani 1 1 d . . .
O15 O 0.6519(11) 0.2500 0.2694(7) 0.172(8) Uani 1 2 d S T P
O14 O 0.5626(8) 0.0717(12) 0.2214(5) 0.178(6) Uani 1 1 d . . .
Cl4 Cl 0.0328(4) 0.7500 0.6466(2) 0.0782(17) Uani 0.6 2 d S TU P
Cl3' Cl 0.871(2) 0.088(5) 0.6637(7) 0.044(9) Uani 0.12(2) 1 d . U P
Cl4A Cl -0.0186(9) 0.7500 0.6687(7) 0.080(5) Uani 0.2 2 d S TU P
Cl4B Cl 0.1208(9) 0.7500 0.6475(8) 0.083(5) Uani 0.2 2 d S TU P
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'
Cl Cl 0.1484 0.1585 '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
O4 Ba1 O1 140.39(12) . .
O4 Ba1 O3 72.36(11) . .
O1 Ba1 O3 137.94(12) . .
O4 Ba1 O5 70.31(11) . .
O1 Ba1 O5 72.47(11) . .
O3 Ba1 O5 140.79(11) . .
O4 Ba1 O2 140.37(11) . .
O1 Ba1 O2 69.40(11) . .
O3 Ba1 O2 70.37(11) . .
O5 Ba1 O2 139.92(11) . .
O4 Ba1 O6 120.37(19) . .
O1 Ba1 O6 94.6(2) . .
O3 Ba1 O6 78.5(2) . .
O5 Ba1 O6 131.72(18) . .
O2 Ba1 O6 64.14(15) . .
O4 Ba1 O7 110.2(2) . .
O1 Ba1 O7 68.91(15) . .
O3 Ba1 O7 134.82(14) . .
O5 Ba1 O7 71.00(17) . .
O2 Ba1 O7 105.5(2) . .
O6 Ba1 O7 61.1(2) . .
O4 Ba1 O8 61.41(18) . .
O1 Ba1 O8 134.38(19) . .
O3 Ba1 O8 79.0(2) . .
O5 Ba1 O8 93.3(3) . .
O2 Ba1 O8 122.4(3) . .
O6 Ba1 O8 62.7(3) . .
O7 Ba1 O8 65.5(2) . .
O4 Ba1 Cl1 81.26(9) . .
O1 Ba1 Cl1 80.56(10) . .
O3 Ba1 Cl1 81.11(9) . .
O5 Ba1 Cl1 81.85(9) . .
O2 Ba1 Cl1 80.21(9) . .
O6 Ba1 Cl1 143.16(13) . .
O7 Ba1 Cl1 143.83(11) . .
O8 Ba1 Cl1 141.50(15) . .
O4 Ba1 Ba1 99.51(8) . 7_585
O1 Ba1 Ba1 98.98(9) . 7_585
O3 Ba1 Ba1 98.82(8) . 7_585
O5 Ba1 Ba1 98.68(8) . 7_585
O2 Ba1 Ba1 98.99(8) . 7_585
O6 Ba1 Ba1 36.12(13) . 7_585
O7 Ba1 Ba1 36.17(11) . 7_585
O8 Ba1 Ba1 39.17(14) . 7_585
Cl1 Ba1 Ba1 179.18(4) . 7_585
Ba1 Cl1 Ba1 178.35(9) 7_575 .
Cl3' Cl3 Cl3 153.2(18) . 7_565
C1 N1 C25 119.4(4) . .
C1 N1 C4 122.5(5) . .
C25 N1 C4 118.0(5) . .
C1 N2 C5 119.4(5) . .
C1 N2 C2 121.9(5) . .
C5 N2 C2 118.7(5) . .
C6 N3 C5 119.2(5) . .
C6 N3 C9 122.0(5) . .
C5 N3 C9 118.7(5) . .
C6 N4 C10 119.3(4) . .
C6 N4 C7 121.8(5) . .
C10 N4 C7 118.8(5) . .
C11 N5 C10 119.2(4) . .
C11 N5 C14 122.3(5) . .
C10 N5 C14 118.5(5) . .
C11 N6 C15 118.8(4) . .
C11 N6 C12 122.1(5) . .
C15 N6 C12 118.9(5) . .
C16 N7 C19 122.3(5) . .
C16 N7 C15 118.9(4) . .
C19 N7 C15 118.8(5) . .
C16 N8 C17 122.7(5) . .
C16 N8 C20 118.8(4) . .
C17 N8 C20 118.5(5) . .
C21 N9 C20 119.7(4) . .
C21 N9 C24 122.1(5) . .
C20 N9 C24 118.2(5) . .
C21 N10 C22 122.2(5) . .
C21 N10 C25 118.9(4) . .
C22 N10 C25 118.8(5) . .
C1 O1 Ba1 130.6(3) . .
C6 O2 Ba1 130.4(3) . .
C11 O3 Ba1 130.0(3) . .
C16 O4 Ba1 131.8(3) . .
C21 O5 Ba1 129.5(3) . .
Ba1 O6 Ba1 107.8(3) . 7_585
Ba1 O7 Ba1 107.7(2) . 7_585
Ba1 O8 Ba1 101.7(3) 7_585 .
O1 C1 N1 121.6(5) . .
O1 C1 N2 120.7(5) . .
N1 C1 N2 117.7(5) . .
N2 C2 N2 113.0(6) . 7_575
N2 C2 C3 108.8(4) . .
N2 C2 C3 108.8(4) 7_575 .
C4 C3 C2 105.1(6) . .
N1 C4 N1 112.2(5) . 7_575
N1 C4 C3 108.8(4) . .
N1 C4 C3 108.8(4) 7_575 .
N3 C5 N2 114.8(4) . .
O2 C6 N3 121.2(5) . .
O2 C6 N4 121.1(5) . .
N3 C6 N4 117.7(5) . .
N4 C7 N4 113.5(6) . 7_575
N4 C7 C8 109.1(4) . .
N4 C7 C8 109.1(4) 7_575 .
C7 C8 C9 104.8(6) . .
N3 C9 N3 113.2(6) 7_575 .
N3 C9 C8 108.8(4) 7_575 .
N3 C9 C8 108.8(4) . .
N4 C10 N5 115.5(4) . .
O3 C11 N6 122.0(5) . .
O3 C11 N5 120.6(5) . .
N6 C11 N5 117.3(5) . .
N6 C12 N6 112.9(6) . 7_575
N6 C12 C13 109.3(4) . .
N6 C12 C13 109.3(4) 7_575 .
C14 C13 C12 104.6(6) . .
N5 C14 N5 113.1(6) . 7_575
N5 C14 C13 108.7(4) . .
N5 C14 C13 108.7(4) 7_575 .
N6 C15 N7 115.0(4) . .
O4 C16 N7 121.3(5) . .
O4 C16 N8 121.4(5) . .
N7 C16 N8 117.2(5) . .
N8 C17 N8 112.6(6) . 7_575
N8 C17 C18 108.6(4) . .
N8 C17 C18 108.7(4) 7_575 .
C19 C18 C17 105.1(6) . .
N7 C19 N7 113.1(6) 7_575 .
N7 C19 C18 108.8(4) 7_575 .
N7 C19 C18 108.8(4) . .
N9 C20 N8 114.9(4) . .
O5 C21 N9 121.4(4) . .
O5 C21 N10 121.0(5) . .
N9 C21 N10 117.6(4) . .
N10 C22 N10 112.9(6) 7_575 .
N10 C22 C23 108.9(4) 7_575 .
N10 C22 C23 108.9(4) . .
C24 C23 C22 105.1(6) . .
N9 C24 N9 112.8(5) . 7_575
N9 C24 C23 108.8(4) . .
N9 C24 C23 108.8(4) 7_575 .
N1 C25 N10 114.8(4) . .
Cl4A Cl4 Cl4B 148.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O4 2.678(4) .
Ba1 O1 2.695(4) .
Ba1 O3 2.704(4) .
Ba1 O5 2.708(4) .
Ba1 O2 2.750(4) .
Ba1 O6 2.852(5) .
Ba1 O7 2.853(4) .
Ba1 O8 2.971(6) .
Ba1 Cl1 3.2930(6) .
Ba1 Ba1 4.6070(9) 7_585
Cl1 Ba1 3.2930(5) 7_575
Cl3 Cl3' 0.69(5) .
Cl3 Cl3 2.39(3) 7_565
N1 C1 1.366(7) .
N1 C25 1.463(6) .
N1 C4 1.464(6) .
N2 C1 1.373(7) .
N2 C5 1.460(7) .
N2 C2 1.465(6) .
N3 C6 1.372(7) .
N3 C5 1.447(7) .
N3 C9 1.465(6) .
N4 C6 1.377(7) .
N4 C10 1.456(7) .
N4 C7 1.463(6) .
N5 C11 1.379(7) .
N5 C10 1.459(7) .
N5 C14 1.468(6) .
N6 C11 1.364(7) .
N6 C15 1.451(7) .
N6 C12 1.465(6) .
N7 C16 1.367(6) .
N7 C19 1.464(6) .
N7 C15 1.467(7) .
N8 C16 1.374(6) .
N8 C17 1.458(6) .
N8 C20 1.468(6) .
N9 C21 1.370(6) .
N9 C20 1.450(6) .
N9 C24 1.472(5) .
N10 C21 1.376(6) .
N10 C22 1.464(6) .
N10 C25 1.465(6) .
O1 C1 1.244(7) .
O2 C6 1.229(6) .
O3 C11 1.230(7) .
O4 C16 1.232(7) .
O5 C21 1.236(6) .
O6 Ba1 2.852(5) 7_585
O7 Ba1 2.853(4) 7_585
O8 Ba1 2.971(6) 7_585
C2 N2 1.465(6) 7_575
C2 C3 1.513(11) .
C3 C4 1.509(11) .
C4 N1 1.464(6) 7_575
C7 N4 1.463(6) 7_575
C7 C8 1.502(11) .
C8 C9 1.516(11) .
C9 N3 1.465(6) 7_575
C12 N6 1.465(6) 7_575
C12 C13 1.510(11) .
C13 C14 1.507(11) .
C14 N5 1.468(6) 7_575
C17 N8 1.458(6) 7_575
C17 C18 1.510(10) .
C18 C19 1.508(11) .
C19 N7 1.464(6) 7_575
C22 N10 1.464(6) 7_575
C22 C23 1.510(10) .
C23 C24 1.508(10) .
C24 N9 1.472(5) 7_575
Cl4 Cl4A 1.155(18) .
Cl4 Cl4B 1.703(19) .
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_4
Ba1 O1 C1 N1 -87.8(6) . .
Ba1 O1 C1 N2 93.9(5) . .
C25 N1 C1 O1 -2.1(7) . .
C4 N1 C1 O1 -177.4(5) . .
C25 N1 C1 N2 176.2(4) . .
C4 N1 C1 N2 0.9(7) . .
C5 N2 C1 O1 0.2(7) . .
C2 N2 C1 O1 177.9(5) . .
C5 N2 C1 N1 -178.2(4) . .
C2 N2 C1 N1 -0.4(7) . .
C1 N2 C2 N2 88.6(7) . 7_575
C5 N2 C2 N2 -93.7(6) . 7_575
C1 N2 C2 C3 -32.4(7) . .
C5 N2 C2 C3 145.4(5) . .
N2 C2 C3 C4 61.8(4) . .
N2 C2 C3 C4 -61.8(4) 7_575 .
C1 N1 C4 N1 -88.9(7) . 7_575
C25 N1 C4 N1 95.8(6) . 7_575
C1 N1 C4 C3 31.6(7) . .
C25 N1 C4 C3 -143.7(5) . .
C2 C3 C4 N1 -61.3(4) . .
C2 C3 C4 N1 61.3(4) . 7_575
C6 N3 C5 N2 103.2(6) . .
C9 N3 C5 N2 -79.1(6) . .
C1 N2 C5 N3 -103.2(6) . .
C2 N2 C5 N3 79.0(6) . .
Ba1 O2 C6 N3 -91.9(5) . .
Ba1 O2 C6 N4 90.8(5) . .
C5 N3 C6 O2 -0.2(7) . .
C9 N3 C6 O2 -177.8(5) . .
C5 N3 C6 N4 177.2(4) . .
C9 N3 C6 N4 -0.4(7) . .
C10 N4 C6 O2 -0.2(7) . .
C7 N4 C6 O2 177.9(5) . .
C10 N4 C6 N3 -177.6(4) . .
C7 N4 C6 N3 0.6(7) . .
C6 N4 C7 N4 88.6(7) . 7_575
C10 N4 C7 N4 -93.2(7) . 7_575
C6 N4 C7 C8 -33.2(7) . .
C10 N4 C7 C8 144.9(5) . .
N4 C7 C8 C9 62.2(4) . .
N4 C7 C8 C9 -62.2(4) 7_575 .
C6 N3 C9 N3 -88.6(7) . 7_575
C5 N3 C9 N3 93.8(7) . 7_575
C6 N3 C9 C8 32.5(7) . .
C5 N3 C9 C8 -145.1(5) . .
C7 C8 C9 N3 61.9(4) . 7_575
C7 C8 C9 N3 -61.9(4) . .
C6 N4 C10 N5 -103.4(5) . .
C7 N4 C10 N5 78.4(6) . .
C11 N5 C10 N4 103.8(5) . .
C14 N5 C10 N4 -78.6(6) . .
Ba1 O3 C11 N6 88.1(6) . .
Ba1 O3 C11 N5 -93.4(5) . .
C15 N6 C11 O3 1.8(7) . .
C12 N6 C11 O3 177.2(5) . .
C15 N6 C11 N5 -176.8(4) . .
C12 N6 C11 N5 -1.4(7) . .
C10 N5 C11 O3 0.2(7) . .
C14 N5 C11 O3 -177.4(5) . .
C10 N5 C11 N6 178.8(4) . .
C14 N5 C11 N6 1.3(7) . .
C11 N6 C12 N6 90.0(7) . 7_575
C15 N6 C12 N6 -94.6(6) . 7_575
C11 N6 C12 C13 -31.8(7) . .
C15 N6 C12 C13 143.6(5) . .
N6 C12 C13 C14 62.0(4) . .
N6 C12 C13 C14 -62.0(4) 7_575 .
C11 N5 C14 N5 -88.8(7) . 7_575
C10 N5 C14 N5 93.6(6) . 7_575
C11 N5 C14 C13 32.1(7) . .
C10 N5 C14 C13 -145.5(5) . .
C12 C13 C14 N5 -61.8(4) . .
C12 C13 C14 N5 61.8(4) . 7_575
C11 N6 C15 N7 -106.5(5) . .
C12 N6 C15 N7 77.9(6) . .
C16 N7 C15 N6 104.5(5) . .
C19 N7 C15 N6 -77.6(6) . .
Ba1 O4 C16 N7 -89.3(6) . .
Ba1 O4 C16 N8 92.6(5) . .
C19 N7 C16 O4 -178.7(5) . .
C15 N7 C16 O4 -0.9(7) . .
C19 N7 C16 N8 -0.6(7) . .
C15 N7 C16 N8 177.3(4) . .
C17 N8 C16 O4 178.4(5) . .
C20 N8 C16 O4 0.4(7) . .
C17 N8 C16 N7 0.3(7) . .
C20 N8 C16 N7 -177.7(4) . .
C16 N8 C17 N8 88.1(7) . 7_575
C20 N8 C17 N8 -93.8(6) . 7_575
C16 N8 C17 C18 -32.3(7) . .
C20 N8 C17 C18 145.7(5) . .
N8 C17 C18 C19 61.4(4) . .
N8 C17 C18 C19 -61.4(4) 7_575 .
C16 N7 C19 N7 -88.1(7) . 7_575
C15 N7 C19 N7 94.0(6) . 7_575
C16 N7 C19 C18 32.9(7) . .
C15 N7 C19 C18 -144.9(5) . .
C17 C18 C19 N7 61.8(4) . 7_575
C17 C18 C19 N7 -61.8(4) . .
C21 N9 C20 N8 103.4(5) . .
C24 N9 C20 N8 -79.7(6) . .
C16 N8 C20 N9 -102.0(5) . .
C17 N8 C20 N9 79.9(6) . .
Ba1 O5 C21 N9 -92.0(5) . .
Ba1 O5 C21 N10 90.1(5) . .
C20 N9 C21 O5 0.1(7) . .
C24 N9 C21 O5 -176.7(4) . .
C20 N9 C21 N10 178.1(4) . .
C24 N9 C21 N10 1.3(7) . .
C22 N10 C21 O5 176.8(4) . .
C25 N10 C21 O5 0.1(7) . .
C22 N10 C21 N9 -1.1(7) . .
C25 N10 C21 N9 -177.9(4) . .
C21 N10 C22 N10 89.2(7) . 7_575
C25 N10 C22 N10 -94.0(6) . 7_575
C21 N10 C22 C23 -31.8(7) . .
C25 N10 C22 C23 144.9(5) . .
N10 C22 C23 C24 -61.8(4) 7_575 .
N10 C22 C23 C24 61.8(4) . .
C21 N9 C24 N9 -89.2(7) . 7_575
C20 N9 C24 N9 93.9(6) . 7_575
C21 N9 C24 C23 31.7(7) . .
C20 N9 C24 C23 -145.2(5) . .
C22 C23 C24 N9 -61.6(4) . .
C22 C23 C24 N9 61.6(4) . 7_575
C1 N1 C25 N10 105.9(5) . .
C4 N1 C25 N10 -78.6(6) . .
C21 N10 C25 N1 -105.0(5) . .
C22 N10 C25 N1 78.1(6) . .
