#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:27:03 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705911.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_7705911
loop_
_publ_author_name
'Diamantis, Stavros A.'
'Hatzidimitriou, Antonios'
'Plessas, Alexios K.'
'Pournara, Anastasia'
'Manos, Manolis J.'
'Papaefstathiou, Giannis S.'
'Lazarides, Theodore'
_publ_section_title
;
 Alkaline earth-organic frameworks with amino derivatives of
 2,6-naphthalene dicarboxylates: structural studies and fluorescence
 properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16736
_journal_page_last               16744
_journal_paper_doi               10.1039/d0dt03325a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C69 H73 Ba5 Cl3 N15 O29'
_chemical_formula_sum            'C69 H73 Ba5 Cl3 N15 O29'
_chemical_formula_weight         2369.48
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.604(3)
_cell_length_b                   16.604(3)
_cell_length_c                   18.804(4)
_cell_measurement_reflns_used    336
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5184.1(17)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14062
_diffrn_reflns_theta_full        25.207
_diffrn_reflns_theta_max         25.721
_diffrn_reflns_theta_min         1.636
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0008557
_refine_ls_shift/su_mean         0.0000270
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.61 4.93 2.75 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0836
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0787
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                1696
_reflns_number_total             2536
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.97
_oxford_diffrn_Wilson_scale      733.61
_oxford_refine_ls_r_factor_ref   0.0413
_oxford_refine_ls_scale          0.057093(12)
_oxford_reflns_number_all        2527
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5184(2)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_database_code               7705911
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ba1 Ba 0.82242(3) -0.06194(3) 0.0000 0.0417 1.0000 Uani S T . . . .
Ba2 Ba 1.0000 0.0000 0.16611(8) 0.0451 0.5000 Uani S T . . . .
Cl1 Cl 1.0000 0.0000 0.0000 0.0467 1.0000 Uani S T . . . .
Cl2 Cl 0.5000 0.0000 0.2500 0.0475 1.0000 Uani S T . . . .
O1 O 0.7492(3) 0.0071(2) 0.1078(2) 0.0533 1.0000 Uani . . . . . .
O2 O 0.8555(3) 0.0789(2) 0.0847(2) 0.0515 1.0000 Uani . . . . . .
O3 O 0.7200(4) -0.1892(4) 0.000000(10) 0.0660 1.0000 Uani S T . . . .
O4 O 0.9306(11) 0.0178(11) 0.2921(10) 0.062(5) 0.2500 Uiso . . . . . .
O5 O 0.7098(5) 0.0953(5) 0.4092(5) 0.059(2) 0.5000 Uiso . . . . . .
O6 O 0.0000 0.0000 0.5000 0.0621 1.0000 Uani DS T . . . .
O7 O 0.1911(19) 0.1600(16) 0.5000 0.085(9) 0.2500 Uiso DS . . . . .
O8 O 0.4497(14) 0.0816(14) 0.5000 0.050(6) 0.2500 Uiso DS . . . . .
N1 N 0.9143(3) 0.3300(3) 0.2224(3) 0.0524 1.0000 Uani . . . . . .
N2 N 0.8140(8) 0.0531(8) 0.3483(7) 0.075(3) 0.5000 Uiso . . . . . .
N3 N 0.3127(11) 0.1213(11) 0.5000 0.070(5) 0.5000 Uiso S . . . . .
N4 N 0.1208(14) -0.0647(14) 0.5000 0.073(9) 0.2500 Uiso DS . . . . .
C1 C 0.7966(4) 0.0637(3) 0.1206(3) 0.0464 1.0000 Uani . . . . . .
C2 C 0.7616(3) 0.1258(3) 0.1691(3) 0.0382 1.0000 Uani . . . . . .
C3 C 0.8112(3) 0.1911(3) 0.1888(3) 0.0434 1.0000 Uani . . . . . .
C4 C 0.7893(3) 0.2516(3) 0.2369(3) 0.0451 1.0000 Uani . . . . . .
C5 C 0.8409(3) 0.3145(4) 0.2563(3) 0.0474 1.0000 Uani . . . . . .
C6 C 0.8171(4) 0.3725(4) 0.3064(3) 0.0497 1.0000 Uani . . . . . .
C7 C 0.8558(9) 0.0037(8) 0.2988(8) 0.063(4) 0.5000 Uiso . . . . . .
C8 C 0.7370(9) 0.0453(9) 0.3625(7) 0.062(3) 0.5000 Uiso . . . . . .
C9 C 0.8621(10) 0.1138(10) 0.3843(9) 0.078(4) 0.5000 Uiso . . . . . .
C10 C 0.3759(13) 0.0589(14) 0.500000(7) 0.069(5) 0.5000 Uiso DS . . . . .
C11 C 0.2369(12) 0.0995(12) 0.500000(7) 0.061(5) 0.5000 Uiso DS . . . . .
C12 C 0.3347(15) 0.2083(14) 0.500000(7) 0.082(7) 0.5000 Uiso S . . . . .
C13 C 0.0413(14) -0.0622(9) 0.500000(7) 0.078(13) 0.2500 Uiso DS . . . . .
C14 C 0.167(2) 0.011(2) 0.500000(7) 0.070(11) 0.2500 Uiso DS . . . . .
C15 C 0.166(3) -0.141(2) 0.500000(7) 0.094(16) 0.2500 Uiso DS . . . . .
H11 H 0.9353 0.2931 0.1957 0.0580 1.0000 Uiso R . . . . .
H12 H 0.9447 0.3675 0.2389 0.0590 1.0000 Uiso R . . . . .
H31 H 0.8627 0.1961 0.1673 0.0523 1.0000 Uiso R . . . . .
H61 H 0.8515 0.4161 0.3186 0.0589 1.0000 Uiso R . . . . .
H71 H 0.8254 -0.0395 0.2734 0.0653 0.5000 Uiso R . . . . .
H81 H 0.7060 0.0051 0.3415 0.0660 0.5000 Uiso R . . . . .
H91 H 0.8941 0.1419 0.3498 0.0810 0.5000 Uiso R . . . . .
H92 H 0.8968 0.0915 0.4203 0.0810 0.5000 Uiso R . . . . .
H93 H 0.8253 0.1509 0.4063 0.0810 0.5000 Uiso R . . . . .
H101 H 0.3617 0.0019 0.5000 0.0818 0.5000 Uiso RS . . . . .
H111 H 0.2183 0.0442 0.5000 0.0774 0.5000 Uiso RS . . . . .
H122 H 0.3917 0.2131 0.5000 0.0997 0.5000 Uiso RS . . . . .
H123 H 0.3134 0.2336 0.4587 0.0997 0.5000 Uiso R . . . . .
H141 H 0.2202 0.0064 0.5000 0.0883 0.2500 Uiso RS . . . . .
H146 H 0.0149 -0.1098 0.5000 0.0864 0.2500 Uiso RS . . . . .
H147 H 0.1488 0.0445 0.4587 0.0883 0.2500 Uiso R . . . . .
H32 H 0.6980 -0.1679 -0.0305 0.0860 0.5000 Uiso R . . . . .
H151 H 0.1285 -0.1839 0.5000 0.1465 0.2500 Uiso RS . . . . .
H153 H 0.1989 -0.1440 0.4587 0.1465 0.2500 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ba -0.3244 2.2819 20.3361 3.2160 19.2970 0.2756 10.8880 20.2073 2.6959 167.2020
2.7731 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ca 0.2262 0.3064 8.6266 10.4421 7.3873 0.6599 1.5899 85.7484 1.0211 178.4370
1.3751 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
La -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872 133.1240
2.1468 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 10_555 Ba1 . O1 . 101.0(2) yes
O1 10_555 Ba1 . O2 . 99.26(12) yes
O1 . Ba1 . O2 . 46.18(12) yes
O1 10_555 Ba1 . O2 10_555 46.18(12) yes
O1 . Ba1 . O2 10_555 99.26(12) yes
O2 . Ba1 . O2 10_555 67.12(16) yes
O1 10_555 Ba1 . O3 . 92.86(13) yes
O1 . Ba1 . O3 . 92.86(13) yes
O2 . Ba1 . O3 . 138.72(11) yes
O2 10_555 Ba1 . O3 . 138.72(11) yes
O1 10_555 Ba1 . O2 14_645 92.71(14) yes
O1 . Ba1 . O2 14_645 165.99(13) yes
O2 . Ba1 . O2 14_645 129.08(15) yes
O2 10_555 Ba1 . O2 14_645 88.25(18) yes
O3 . Ba1 . O2 14_645 89.14(15) yes
O1 10_555 Ba1 . O2 5_645 165.99(13) yes
O1 . Ba1 . O2 5_645 92.71(14) yes
O2 . Ba1 . O2 5_645 88.25(18) yes
O2 10_555 Ba1 . O2 5_645 129.08(15) yes
O3 . Ba1 . O2 5_645 89.14(15) yes
O1 10_555 Ba1 . Cl1 . 107.04(10) yes
O1 . Ba1 . Cl1 . 107.04(10) yes
O2 . Ba1 . Cl1 . 63.44(8) yes
O2 10_555 Ba1 . Cl1 . 63.44(8) yes
O3 . Ba1 . Cl1 . 148.07(15) yes
O2 14_645 Ba1 . O2 5_645 73.44(18) yes
O2 14_645 Ba1 . Cl1 . 65.72(8) yes
O2 5_645 Ba1 . Cl1 . 65.72(8) yes
O4 13_665 Ba2 . O4 5_645 53.3(8) yes
O4 13_665 Ba2 . O4 9_755 37.0(5) yes
O4 5_645 Ba2 . O4 9_755 37.0(5) yes
O4 13_665 Ba2 . O4 . 37.0(5) yes
O4 5_645 Ba2 . O4 . 37.0(5) yes
O4 9_755 Ba2 . O4 . 53.3(8) yes
O4 13_665 Ba2 . O2 . 109.9(4) yes
O4 5_645 Ba2 . O2 . 122.2(4) yes
O4 9_755 Ba2 . O2 . 144.7(4) yes
O4 . Ba2 . O2 . 93.3(4) yes
O4 13_665 Ba2 . O2 13_665 93.3(4) yes
O4 5_645 Ba2 . O2 13_665 144.7(4) yes
O4 9_755 Ba2 . O2 13_665 109.9(4) yes
O4 . Ba2 . O2 13_665 122.2(4) yes
O2 . Ba2 . O2 13_665 76.20(7) yes
O4 13_665 Ba2 . O2 9_755 122.2(4) yes
O4 5_645 Ba2 . O2 9_755 109.9(4) yes
O4 9_755 Ba2 . O2 9_755 93.3(4) yes
O4 . Ba2 . O2 9_755 144.7(4) yes
O2 . Ba2 . O2 9_755 121.52(15) yes
O4 13_665 Ba2 . O2 5_645 144.7(4) yes
O4 5_645 Ba2 . O2 5_645 93.3(4) yes
O4 9_755 Ba2 . O2 5_645 122.2(4) yes
O4 . Ba2 . O2 5_645 109.9(4) yes
O2 . Ba2 . O2 5_645 76.20(7) yes
O2 13_665 Ba2 . O2 9_755 76.20(7) yes
O2 13_665 Ba2 . O2 5_645 121.52(15) yes
O2 9_755 Ba2 . O2 5_645 76.20(7) yes
Ba1 . Cl1 . Ba1 13_665 90.000 yes
Ba1 . Cl1 . Ba1 2_755 179.996 yes
Ba1 13_665 Cl1 . Ba1 2_755 90.000 yes
Ba1 . Cl1 . Ba1 14_645 90.000 yes
Ba1 13_665 Cl1 . Ba1 14_645 179.996 yes
Ba1 2_755 Cl1 . Ba1 14_645 90.000 yes
Ba1 . O1 . C1 . 100.7(3) yes
C1 . O2 . Ba2 . 105.0(4) yes
C1 . O2 . Ba1 . 89.1(3) yes
Ba2 . O2 . Ba1 . 94.40(11) yes
C1 . O2 . Ba1 6_665 150.9(4) yes
Ba2 . O2 . Ba1 6_665 98.94(13) yes
Ba1 . O2 . Ba1 6_665 105.45(13) yes
H32 10_555 O3 . H32 . 96.9 no
H32 10_555 O3 . Ba1 . 86.4 no
H32 . O3 . Ba1 . 86.4 no
Ba2 . O4 . C7 . 119.5(13) yes
C13 2_556 O6 . C13 5_555 90.000(8) yes
C13 2_556 O6 . C13 13_555 90.000(19) yes
C13 5_555 O6 . C13 13_555 179.991 yes
C13 2_556 O6 . C13 . 179.991 yes
C13 5_555 O6 . C13 . 90.000(8) yes
C13 13_555 O6 . C13 . 90.000(19) yes
C5 . N1 . H11 . 119.1 no
C5 . N1 . H12 . 118.7 no
H11 . N1 . H12 . 119.0 no
C7 . N2 . C8 . 123.5(13) yes
C7 . N2 . C9 . 115.9(13) yes
C8 . N2 . C9 . 120.6(14) yes
C10 . N3 . C11 . 119.2(18) yes
C10 . N3 . C12 . 120.5(18) yes
C11 . N3 . C12 . 120.2(18) yes
C13 . N4 . C14 . 119.7(10) yes
C13 . N4 . C15 . 123(3) yes
C14 . N4 . C15 . 118(3) yes
O1 . C1 . O2 . 123.8(6) yes
O1 . C1 . C2 . 113.1(5) yes
O2 . C1 . C2 . 120.6(5) yes
C1 . C2 . C6 4_655 125.7(5) yes
C1 . C2 . C3 . 117.6(5) yes
C6 4_655 C2 . C3 . 116.5(5) yes
C2 . C3 . C4 . 124.8(5) yes
C2 . C3 . H31 . 118.7 no
C4 . C3 . H31 . 116.5 no
C3 . C4 . C4 4_655 116.4(6) yes
C3 . C4 . C5 . 123.1(5) yes
C4 4_655 C4 . C5 . 120.4(7) yes
N1 . C5 . C4 . 123.4(5) yes
N1 . C5 . C6 . 115.2(5) yes
C4 . C5 . C6 . 121.1(5) yes
C5 . C6 . C2 4_655 120.2(5) yes
C5 . C6 . H61 . 121.0 no
C2 4_655 C6 . H61 . 118.1 no
N2 . C7 . O4 . 115.8(15) yes
N2 . C7 . H71 . 118.7 no
O4 . C7 . H71 . 125.5 no
N2 . C8 . O5 . 114.6(13) yes
N2 . C8 . H81 . 121.5 no
O5 . C8 . H81 . 123.9 no
N2 . C9 . H91 . 109.0 no
N2 . C9 . H92 . 113.0 no
H91 . C9 . H92 . 109.4 no
N2 . C9 . H93 . 107.1 no
H91 . C9 . H93 . 109.3 no
H92 . C9 . H93 . 109.0 no
N3 . C10 . O8 . 118(2) yes
N3 . C10 . H101 . 120.7 no
O8 . C10 . H101 . 121.1 no
N3 . C11 . O7 . 111(2) yes
N3 . C11 . H111 . 124.6 no
O7 . C11 . H111 . 124.4 no
N3 . C12 . H123 10_556 109.7 no
N3 . C12 . H122 . 109.0 no
H123 10_556 C12 . H122 . 109.5 no
N3 . C12 . H123 . 109.7 no
H123 10_556 C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N4 . C13 . O6 . 125.4(18) yes
N4 . C13 . H146 . 117.3 no
O6 . C13 . H146 . 117.3 no
N4 . C14 . H147 10_556 108.5 no
N4 . C14 . H141 . 116.7 no
H147 10_556 C14 . H141 . 110.3 no
N4 . C14 . H147 . 108.5 no
H147 10_556 C14 . H147 . 101.4 no
H141 . C14 . H147 . 110.3 no
N4 . C15 . H153 10_556 110.1 no
N4 . C15 . H151 . 108.2 no
H153 10_556 C15 . H151 . 109.5 no
N4 . C15 . H153 . 110.1 no
H153 10_556 C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 . O1 10_555 2.627(4) yes
Ba1 . O1 . 2.627(4) yes
Ba1 . O2 . 2.883(4) yes
Ba1 . O2 10_555 2.883(4) yes
Ba1 . O3 . 2.713(6) yes
Ba1 . O2 14_645 2.665(4) yes
Ba1 . O2 5_645 2.665(4) yes
Ba1 . Cl1 . 3.1228(7) yes
Ba2 . O4 13_665 2.651(19) yes
Ba2 . O4 5_645 2.651(19) yes
Ba2 . O4 9_755 2.651(19) yes
Ba2 . O4 . 2.651(19) yes
Ba2 . O2 . 3.132(5) yes
Ba2 . O2 13_665 3.132(5) yes
Ba2 . O2 9_755 3.132(5) yes
Ba2 . O2 5_645 3.132(5) yes
O1 . C1 . 1.248(7) yes
O2 . C1 . 1.216(6) yes
O3 . H32 10_555 0.766 no
O3 . H32 . 0.766 no
O4 . C7 . 1.27(2) yes
O5 . C8 . 1.288(15) yes
O6 . C13 2_556 1.2400(10) yes
O6 . C13 5_555 1.2400(10) yes
O6 . C13 13_555 1.2400(10) yes
O6 . C13 . 1.2400(10) yes
O7 . C11 . 1.2600(10) yes
O8 . C10 . 1.28(3) yes
N1 . C5 . 1.400(7) yes
N1 . H11 . 0.865 no
N1 . H12 . 0.860 no
N2 . C7 . 1.423(18) yes
N2 . C8 . 1.313(18) yes
N2 . C9 . 1.453(19) yes
N3 . C10 . 1.47(3) yes
N3 . C11 . 1.31(2) yes
N3 . C12 . 1.49(3) yes
N4 . C13 . 1.3200(10) yes
N4 . C14 . 1.4700(10) yes
N4 . C15 . 1.4700(10) yes
C1 . C2 . 1.493(7) yes
C2 . C6 4_655 1.385(7) yes
C2 . C3 . 1.412(8) yes
C3 . C4 . 1.398(8) yes
C3 . H31 . 0.950 no
C4 . C4 4_655 1.398(11) yes
C4 . C5 . 1.399(8) yes
C5 . C6 . 1.404(8) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.998 no
C8 . H81 . 0.932 no
C9 . H91 . 0.960 no
C9 . H92 . 0.962 no
C9 . H93 . 0.963 no
C10 . H101 . 0.974 no
C11 . H111 . 0.969 no
C12 . H123 10_556 0.950 no
C12 . H122 . 0.950 no
C12 . H123 . 0.950 no
C13 . H146 . 0.904 no
C14 . H147 10_556 1.002 no
C14 . H141 . 0.886 no
C14 . H147 . 1.002 no
C15 . H153 10_556 0.950 no
C15 . H151 . 0.950 no
C15 . H153 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O1 13_665 154 0.86 2.16 2.957(2) yes
O3 . H32 . O5 15_554 128 0.77 2.16 2.706(2) yes
