#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103574.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_7103574
loop_
_publ_author_name
'Felton, Cara E'
'Harding, Lindsay P'
'Jones, Jennifer E'
'Kariuki, Benson M'
'Pope, Simon J A'
'Rice, Craig R'
_publ_section_title
;
 A wavelength and lifetime responsive cryptate-containing fluorescent
 probe for zinc ions in water.
;
_journal_issue                   46
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6185
_journal_page_last               6187
_journal_paper_doi               10.1039/b813775g
_journal_year                    2008
_chemical_formula_moiety         'C28 H42 Ba N6 O4, 2(Cl1 O4)'
_chemical_formula_sum            'C28 H42 Ba Cl2 N6 O12'
_chemical_formula_weight         862.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.394(2)
_cell_angle_beta                 94.887(2)
_cell_angle_gamma                113.231(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9010(4)
_cell_length_b                   12.8430(5)
_cell_length_c                   14.1790(5)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.35
_cell_volume                     1769.16(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'COLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11548
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   DENZO/SCALEPACK
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+3.6971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                5561
_reflns_number_total             7946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813775g.txt
_cod_data_source_block           sjp0807
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1006(6) -0.1215(7) 0.4205(6) 0.0299(14) Uani 1 1 d U A 1
H1A H 0.1299 -0.0402 0.4851 0.036 Uiso 1 1 calc R A 1
H1B H 0.0710 -0.1908 0.4416 0.036 Uiso 1 1 calc R A 1
C2 C -0.0096(6) -0.1407(7) 0.3421(6) 0.0341(15) Uani 1 1 d U A 1
H2A H -0.0370 -0.2193 0.2754 0.041 Uiso 1 1 calc R A 1
H2B H -0.0828 -0.1482 0.3723 0.041 Uiso 1 1 calc R A 1
C3 C -0.0677(7) -0.0268(8) 0.2646(6) 0.0357(16) Uani 1 1 d U A 1
H3A H -0.1296 -0.0216 0.3063 0.043 Uiso 1 1 calc R A 1
H3B H -0.1127 -0.1046 0.1960 0.043 Uiso 1 1 calc R A 1
C4 C -0.0137(7) 0.0873(8) 0.2454(6) 0.0359(16) Uani 1 1 d U A 1
H4A H -0.0833 0.0969 0.2122 0.043 Uiso 1 1 calc R A 1
H4B H 0.0369 0.1647 0.3134 0.043 Uiso 1 1 calc R A 1
C5 C 0.1047(7) 0.1660(7) 0.1395(6) 0.0325(15) Uani 1 1 d U A 1
H5A H 0.1527 0.2516 0.2007 0.039 Uiso 1 1 calc R A 1
H5B H 0.0292 0.1619 0.0999 0.039 Uiso 1 1 calc R A 1
C6 C 0.1882(7) 0.1416(8) 0.0677(6) 0.0349(16) Uani 1 1 d U A 1
H6A H 0.1376 0.0560 0.0071 0.042 Uiso 1 1 calc R A 1
H6B H 0.2107 0.2039 0.0388 0.042 Uiso 1 1 calc R A 1
C7 C 0.3603(7) 0.0929(7) 0.0318(6) 0.0357(16) Uani 1 1 d U A 1
H7A H 0.4529 0.1282 0.0617 0.043 Uiso 1 1 calc R A 1
H7B H 0.3485 0.1189 -0.0242 0.043 Uiso 1 1 calc R A 1
C8 C 0.2999(8) -0.0510(8) -0.0184(5) 0.0390(17) Uani 1 1 d U A 1
H8A H 0.2062 -0.0881 -0.0431 0.047 Uiso 1 1 calc R A 1
H8B H 0.3312 -0.0834 -0.0803 0.047 Uiso 1 1 calc R A 1
C9 C 0.3030(8) -0.2158(7) 0.0173(6) 0.0402(18) Uani 1 1 d U A 1
H9A H 0.3480 -0.2363 -0.0372 0.048 Uiso 1 1 calc R A 1
H9B H 0.2103 -0.2693 -0.0166 0.048 Uiso 1 1 calc R A 1
C10 C 0.3429(8) -0.2421(7) 0.1065(6) 0.0378(16) Uani 1 1 d U A 1
H10A H 0.3272 -0.3315 0.0780 0.045 Uiso 1 1 calc R A 1
H10B H 0.4348 -0.1859 0.1428 0.045 Uiso 1 1 calc R A 1
C11 C 0.2821(7) -0.2630(7) 0.2556(6) 0.0331(15) Uani 1 1 d U A 1
H11A H 0.3706 -0.2136 0.3017 0.040 Uiso 1 1 calc R A 1
H11B H 0.2625 -0.3535 0.2191 0.040 Uiso 1 1 calc R A 1
C12 C 0.1924(7) -0.2485(7) 0.3217(6) 0.0306(15) Uani 1 1 d U A 1
H12A H 0.1041 -0.3053 0.2754 0.037 Uiso 1 1 calc R A 1
H12B H 0.2040 -0.2772 0.3757 0.037 Uiso 1 1 calc R A 1
C13 C 0.3316(6) -0.0342(6) 0.4587(5) 0.0252(13) Uani 1 1 d U A 1
H13A H 0.4018 -0.0289 0.4249 0.030 Uiso 1 1 calc R A 1
H13B H 0.3380 -0.0706 0.5080 0.030 Uiso 1 1 calc R A 1
C14 C 0.3465(6) 0.0984(6) 0.5211(5) 0.0220(12) Uani 1 1 d U A 1
C15 C 0.3710(6) 0.1503(7) 0.6292(5) 0.0289(14) Uani 1 1 d U A 1
H15 H 0.3921 0.1103 0.6670 0.035 Uiso 1 1 calc R A 1
C16 C 0.3645(6) 0.2606(7) 0.6818(5) 0.0286(14) Uani 1 1 d U A 1
H16 H 0.3790 0.2969 0.7567 0.034 Uiso 1 1 calc R A 1
C17 C 0.3363(6) 0.3213(7) 0.6251(5) 0.0275(14) Uani 1 1 d U A 1
C18 C 0.3277(6) 0.2707(6) 0.5150(5) 0.0234(13) Uani 1 1 d U A 1
C19 C 0.3288(6) 0.3368(6) 0.4467(5) 0.0247(13) Uani 1 1 d U A 1
C20 C 0.3172(7) 0.4500(7) 0.4766(6) 0.0300(14) Uani 1 1 d U A 1
C21 C 0.3448(6) 0.5106(7) 0.4110(6) 0.0315(15) Uani 1 1 d U A 1
H21 H 0.3425 0.5891 0.4310 0.038 Uiso 1 1 calc R A 1
C22 C 0.3746(6) 0.4598(6) 0.3202(6) 0.0279(14) Uani 1 1 d U A 1
H22 H 0.3960 0.5029 0.2778 0.033 Uiso 1 1 calc R A 1
C23 C 0.3732(6) 0.3423(6) 0.2905(5) 0.0245(13) Uani 1 1 d U A 1
C24 C 0.4029(7) 0.2814(7) 0.1884(5) 0.0298(14) Uani 1 1 d U A 1
H24A H 0.4111 0.3329 0.1498 0.036 Uiso 1 1 calc R A 1
H24B H 0.4862 0.2833 0.2059 0.036 Uiso 1 1 calc R A 1
C25 C 0.2212(7) 0.4403(7) 0.6219(6) 0.0313(14) Uani 1 1 d U A 1
H25 H 0.1516 0.3534 0.5724 0.038 Uiso 1 1 calc R A 1
C26 C 0.1640(7) 0.5093(7) 0.6975(6) 0.0350(16) Uani 1 1 d U A 1
H26A H 0.2322 0.5947 0.7488 0.042 Uiso 1 1 calc R A 1
H26B H 0.1281 0.4623 0.7380 0.042 Uiso 1 1 calc R A 1
C27 C 0.0586(8) 0.5241(8) 0.6414(7) 0.0446(19) Uani 1 1 d U A 1
H27A H 0.0936 0.5702 0.6001 0.054 Uiso 1 1 calc R A 1
H27B H -0.0109 0.4389 0.5913 0.054 Uiso 1 1 calc R A 1
C28 C 0.0060(9) 0.5952(10) 0.7198(9) 0.066(3) Uani 1 1 d U A 1
H28A H -0.0250 0.5519 0.7631 0.099 Uiso 1 1 calc R A 1
H28B H -0.0644 0.5982 0.6815 0.099 Uiso 1 1 calc R A 1
H28C H 0.0731 0.6820 0.7658 0.099 Uiso 1 1 calc R A 1
O1 O 0.0337(4) -0.0325(5) 0.3216(4) 0.0333(11) Uani 1 1 d U A 1
O2 O 0.0659(4) 0.0704(5) 0.1760(4) 0.0301(10) Uani 1 1 d U A 1
O3 O 0.3337(5) -0.0858(5) 0.0601(4) 0.0349(11) Uani 1 1 d U A 1
O4 O 0.2699(5) -0.2188(5) 0.1793(4) 0.0325(11) Uani 1 1 d U A 1
Ba1 Ba 0.25525(4) 0.00994(4) 0.24256(3) 0.02635(16) Uani 1 1 d U A 1
N1 N 0.2080(5) -0.1197(5) 0.3755(4) 0.0234(11) Uani 1 1 d U A 1
N2 N 0.3297(5) 0.1586(5) 0.4659(4) 0.0240(11) Uani 1 1 d U A 1
N3 N 0.3523(5) 0.2842(5) 0.3526(4) 0.0223(11) Uani 1 1 d U A 1
N4 N 0.3070(5) 0.1487(6) 0.1171(4) 0.0288(12) Uani 1 1 d U A 1
N5 N 0.3175(6) 0.4255(6) 0.6800(5) 0.0361(14) Uani 1 1 d U A 1
H5 H 0.3611 0.4801 0.7464 0.043 Uiso 1 1 calc R A 1
N6 N 0.2733(7) 0.5018(6) 0.5595(5) 0.0412(15) Uani 1 1 d U A 1
H6 H 0.2775 0.5767 0.5749 0.049 Uiso 1 1 calc R A 1
O5 O 0.5108(4) 0.0513(5) 0.3134(4) 0.0424(13) Uani 1 1 d DU A 1
O6 O 0.6188(5) 0.1964(5) 0.2474(4) 0.0425(13) Uani 1 1 d DU A 1
O7 O 0.7007(5) 0.0647(6) 0.2683(5) 0.0513(15) Uani 1 1 d DU A 1
O8 O 0.7070(6) 0.2350(5) 0.4156(4) 0.0572(17) Uani 1 1 d DU A 1
Cl1 Cl 0.63456(15) 0.13683(15) 0.31015(12) 0.0271(4) Uani 1 1 d DU A 1
O9 O 0.0279(6) -0.2180(5) 0.0703(6) 0.033(2) Uani 0.544(5) 1 d PDU A 1
O10 O -0.0652(10) -0.4041(8) 0.0943(7) 0.085(5) Uani 0.544(5) 1 d PDU A 1
O11 O -0.1829(7) -0.3758(10) -0.0273(10) 0.123(6) Uani 0.544(5) 1 d PDU A 1
O12 O -0.0128(11) -0.4197(9) -0.0611(8) 0.139(8) Uani 0.544(5) 1 d PDU A 1
Cl2 Cl -0.0593(4) -0.3548(4) 0.0196(4) 0.0784(18) Uani 0.544(5) 1 d PDU A 1
O9A O -0.3154(19) -0.4599(18) -0.0728(10) 0.064(6) Uani 0.228(2) 1 d PDU A 2
O10A O -0.4860(11) -0.5276(14) 0.0013(17) 0.073(6) Uani 0.228(2) 1 d PDU . 2
O11A O -0.3459(18) -0.3098(11) 0.0678(14) 0.038(5) Uani 0.228(2) 1 d PDU A 2
O12A O -0.2810(15) -0.4471(17) 0.0989(12) 0.035(4) Uani 0.228(2) 1 d PDU A 2
Cl2A Cl -0.3584(9) -0.4361(8) 0.0238(8) 0.041(3) Uani 0.228(2) 1 d PDU . 2
O9B O -0.3524(16) -0.5051(14) 0.0913(12) 0.020(3) Uani 0.228(2) 1 d PDU A 3
O10B O -0.4091(19) -0.3638(19) 0.0544(18) 0.073(7) Uani 0.228(2) 1 d PDU A 3
O11B O -0.2005(13) -0.3380(18) 0.0680(18) 0.082(7) Uani 0.228(2) 1 d PDU A 3
O12B O -0.372(2) -0.5082(17) -0.0773(9) 0.070(7) Uani 0.228(2) 1 d PDU A 3
Cl2B Cl -0.3331(10) -0.4274(9) 0.0347(9) 0.046(3) Uani 0.228(2) 1 d PDU A 3
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'
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'
N N 0.0061 0.0033 '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
N1 C1 C2 112.0(6) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O1 C2 C1 107.4(6) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 109.3(6) . . ?
O1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 108.1(6) . . ?
O2 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 108.0(6) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N4 C6 C5 116.2(6) . . ?
N4 C6 H6A 108.2 . . ?
C5 C6 H6A 108.2 . . ?
N4 C6 H6B 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
N4 C7 C8 113.7(6) . . ?
N4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O3 C8 C7 107.9(6) . . ?
O3 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O3 C9 C10 108.5(6) . . ?
O3 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O3 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O4 C10 C9 107.8(6) . . ?
O4 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O4 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.5 . . ?
O4 C11 C12 109.6(5) . . ?
O4 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
O4 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N1 C12 C11 114.9(6) . . ?
N1 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 C14 112.0(5) . . ?
N1 C13 Ba1 57.2(3) . . ?
C14 C13 Ba1 83.7(3) . . ?
N1 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
Ba1 C13 H13A 73.8 . . ?
N1 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
Ba1 C13 H13B 164.9 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 C15 122.4(6) . . ?
N2 C14 C13 117.6(5) . . ?
C15 C14 C13 120.0(6) . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N5 C17 C16 118.1(6) . . ?
N5 C17 C18 124.0(6) . . ?
C16 C17 C18 117.9(6) . . ?
N2 C18 C17 119.2(6) . . ?
N2 C18 C19 114.7(6) . . ?
C17 C18 C19 125.8(6) . . ?
N3 C19 C20 120.1(6) . . ?
N3 C19 C18 114.1(6) . . ?
C20 C19 C18 125.6(6) . . ?
N6 C20 C21 116.5(6) . . ?
N6 C20 C19 126.2(6) . . ?
C21 C20 C19 117.2(6) . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.3(6) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
N3 C23 C22 121.9(6) . . ?
N3 C23 C24 118.4(6) . . ?
C22 C23 C24 119.7(6) . . ?
N4 C24 C23 114.5(6) . . ?
N4 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
N4 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N6 C25 N5 111.0(6) . . ?
N6 C25 C26 112.1(6) . . ?
N5 C25 C26 110.4(6) . . ?
N6 C25 H25 107.7 . . ?
N5 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 C27 113.3(6) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 111.5(7) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C2 O1 C3 113.0(5) . . ?
C2 O1 Ba1 113.6(4) . . ?
C3 O1 Ba1 115.5(4) . . ?
C4 O2 C5 111.5(5) . . ?
C4 O2 Ba1 115.4(4) . . ?
C5 O2 Ba1 117.3(4) . . ?
C9 O3 C8 112.8(5) . . ?
C9 O3 Ba1 116.1(4) . . ?
C8 O3 Ba1 112.0(4) . . ?
C11 O4 C10 112.5(5) . . ?
C11 O4 Ba1 119.1(4) . . ?
C10 O4 Ba1 116.8(4) . . ?
O4 Ba1 O3 59.22(14) . . ?
O4 Ba1 N2 113.56(15) . . ?
O3 Ba1 N2 146.54(14) . . ?
O4 Ba1 O2 132.74(14) . . ?
O3 Ba1 O2 105.08(14) . . ?
N2 Ba1 O2 101.74(15) . . ?
O4 Ba1 O1 104.49(14) . . ?
O3 Ba1 O1 142.30(15) . . ?
N2 Ba1 O1 69.87(14) . . ?
O2 Ba1 O1 58.89(13) . . ?
O4 Ba1 O5 67.67(14) . . ?
O3 Ba1 O5 72.50(14) . . ?
N2 Ba1 O5 74.81(15) . . ?
O2 Ba1 O5 155.80(14) . . ?
O1 Ba1 O5 136.59(13) . . ?
O4 Ba1 N4 121.36(15) . . ?
O3 Ba1 N4 62.22(15) . . ?
N2 Ba1 N4 116.35(16) . . ?
O2 Ba1 N4 61.63(14) . . ?
O1 Ba1 N4 119.95(14) . . ?
O5 Ba1 N4 97.88(15) . . ?
O4 Ba1 N3 155.43(14) . . ?
O3 Ba1 N3 116.73(15) . . ?
N2 Ba1 N3 54.63(15) . . ?
O2 Ba1 N3 71.52(14) . . ?
O1 Ba1 N3 91.67(15) . . ?
O5 Ba1 N3 87.85(15) . . ?
N4 Ba1 N3 62.07(15) . . ?
O4 Ba1 N1 60.44(14) . . ?
O3 Ba1 N1 119.49(15) . . ?
N2 Ba1 N1 61.45(15) . . ?
O2 Ba1 N1 118.38(14) . . ?
O1 Ba1 N1 59.78(14) . . ?
O5 Ba1 N1 81.58(14) . . ?
N4 Ba1 N1 177.80(15) . . ?
N3 Ba1 N1 115.75(15) . . ?
O4 Ba1 O9 65.65(17) . . ?
O3 Ba1 O9 71.25(18) . . ?
N2 Ba1 O9 139.06(18) . . ?
O2 Ba1 O9 67.09(17) . . ?
O1 Ba1 O9 71.05(18) . . ?
O5 Ba1 O9 130.86(17) . . ?
N4 Ba1 O9 93.49(17) . . ?
N3 Ba1 O9 138.36(17) . . ?
N1 Ba1 O9 88.46(17) . . ?
O4 Ba1 C13 69.19(15) . . ?
O3 Ba1 C13 120.35(15) . . ?
N2 Ba1 C13 44.72(16) . . ?
O2 Ba1 C13 132.40(15) . . ?
O1 Ba1 C13 75.79(14) . . ?
O5 Ba1 C13 61.34(14) . . ?
N4 Ba1 C13 152.92(16) . . ?
N3 Ba1 C13 97.85(15) . . ?
N1 Ba1 C13 25.38(15) . . ?
O9 Ba1 C13 113.13(17) . . ?
C12 N1 C1 109.8(5) . . ?
C12 N1 C13 110.9(5) . . ?
C1 N1 C13 111.3(5) . . ?
C12 N1 Ba1 112.5(4) . . ?
C1 N1 Ba1 114.4(4) . . ?
C13 N1 Ba1 97.4(4) . . ?
C14 N2 C18 120.8(6) . . ?
C14 N2 Ba1 113.9(4) . . ?
C18 N2 Ba1 124.3(4) . . ?
C23 N3 C19 120.7(6) . . ?
C23 N3 Ba1 115.1(4) . . ?
C19 N3 Ba1 119.4(4) . . ?
C6 N4 C24 111.7(6) . . ?
C6 N4 C7 108.7(6) . . ?
C24 N4 C7 108.5(5) . . ?
C6 N4 Ba1 109.9(4) . . ?
C24 N4 Ba1 107.8(4) . . ?
C7 N4 Ba1 110.2(4) . . ?
C17 N5 C25 116.7(6) . . ?
C17 N5 H5 121.6 . . ?
C25 N5 H5 121.6 . . ?
C20 N6 C25 123.2(6) . . ?
C20 N6 H6 118.4 . . ?
C25 N6 H6 118.4 . . ?
Cl1 O5 Ba1 132.5(3) . . ?
O6 Cl1 O8 107.5(3) . . ?
O6 Cl1 O7 110.8(3) . . ?
O8 Cl1 O7 109.8(4) . . ?
O6 Cl1 O5 110.8(3) . . ?
O8 Cl1 O5 109.2(3) . . ?
O7 Cl1 O5 108.7(3) . . ?
Cl2 O9 Ba1 149.9(4) . . ?
O10 Cl2 O12 107.3(4) . . ?
O10 Cl2 O11 111.0(3) . . ?
O12 Cl2 O11 109.7(4) . . ?
O10 Cl2 O9 110.8(3) . . ?
O12 Cl2 O9 109.2(3) . . ?
O11 Cl2 O9 108.8(3) . . ?
O10A O10A Cl2A 90.5(15) 2_445 . ?
O10A O10A Cl2A 57.2(12) 2_445 2_445 ?
Cl2A O10A Cl2A 147.6(13) . 2_445 ?
O10A Cl2A O12A 107.3(4) . . ?
O10A Cl2A O11A 110.9(3) . . ?
O12A Cl2A O11A 109.8(4) . . ?
O10A Cl2A O9A 110.8(3) . . ?
O12A Cl2A O9A 109.2(3) . . ?
O11A Cl2A O9A 108.7(3) . . ?
O10A Cl2A O10A 32.4(13) . 2_445 ?
O12A Cl2A O10A 130.9(14) . 2_445 ?
O11A Cl2A O10A 80.7(12) . 2_445 ?
O9A Cl2A O10A 112.1(15) . 2_445 ?
O10B Cl2B O12B 107.4(4) . . ?
O10B Cl2B O11B 110.9(3) . . ?
O12B Cl2B O11B 109.8(4) . . ?
O10B Cl2B O9B 110.9(3) . . ?
O12B Cl2B O9B 109.3(3) . . ?
O11B Cl2B O9B 108.7(3) . . ?
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 N1 1.472(8) . ?
C1 C2 1.518(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.431(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.437(8) . ?
C3 C4 1.491(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.438(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.438(8) . ?
C5 C6 1.515(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N4 1.475(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N4 1.486(9) . ?
C7 C8 1.518(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.430(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.413(9) . ?
C9 C10 1.513(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.425(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O4 1.421(8) . ?
C11 C12 1.499(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.458(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.484(8) . ?
C13 C14 1.517(9) . ?
C13 Ba1 3.434(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N2 1.344(8) . ?
C14 C15 1.369(9) . ?
C15 C16 1.364(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(9) . ?
C16 H16 0.9500 . ?
C17 N5 1.385(9) . ?
C17 C18 1.421(9) . ?
C18 N2 1.350(8) . ?
C18 C19 1.510(9) . ?
C19 N3 1.356(8) . ?
C19 C20 1.418(9) . ?
C20 N6 1.370(9) . ?
C20 C21 1.407(10) . ?
C21 C22 1.353(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 H22 0.9500 . ?
C23 N3 1.337(8) . ?
C23 C24 1.509(10) . ?
C24 N4 1.478(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N6 1.425(9) . ?
C25 N5 1.470(9) . ?
C25 C26 1.508(10) . ?
C25 H25 1.0000 . ?
C26 C27 1.541(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.502(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1 Ba1 2.888(5) . ?
O2 Ba1 2.855(4) . ?
O3 Ba1 2.823(5) . ?
O4 Ba1 2.809(5) . ?
Ba1 N2 2.836(5) . ?
Ba1 O5 2.888(5) . ?
Ba1 N4 2.908(6) . ?
Ba1 N3 2.910(6) . ?
Ba1 N1 2.911(5) . ?
Ba1 O9 3.006(6) . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
O5 Cl1 1.467(5) . ?
O6 Cl1 1.420(4) . ?
O7 Cl1 1.437(5) . ?
O8 Cl1 1.433(5) . ?
O9 Cl2 1.468(5) . ?
O10 Cl2 1.419(4) . ?
O11 Cl2 1.436(5) . ?
O12 Cl2 1.434(5) . ?
O9A Cl2A 1.467(5) . ?
O10A O10A 0.90(4) 2_445 ?
O10A Cl2A 1.419(4) . ?
O10A Cl2A 1.69(2) 2_445 ?
O11A Cl2A 1.436(5) . ?
O12A Cl2A 1.434(5) . ?
Cl2A O10A 1.69(2) 2_445 ?
O9B Cl2B 1.467(5) . ?
O10B Cl2B 1.419(4) . ?
O11B Cl2B 1.436(5) . ?
O12B Cl2B 1.433(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180689
