#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:27:03 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705907.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_7705907
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         'C36 H42 Ba2 N6 O12'
_chemical_formula_sum            'C36 H42 Ba2 N6 O12'
_chemical_formula_weight         1025.44
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 118.288(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.746(8)
_cell_length_b                   8.433(3)
_cell_length_c                   22.517(8)
_cell_measurement_reflns_used    377
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3803(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.985
_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  0.014
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34774
_diffrn_reflns_theta_full        25.174
_diffrn_reflns_theta_max         25.953
_diffrn_reflns_theta_min         1.017
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.68
_refine_diff_density_min         -2.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.0011444
_refine_ls_shift/su_mean         0.0000245
_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: 
 4.58 4.80 2.40 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1076
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1075
_reflns_limit_h_max              24
_reflns_limit_h_min              -27
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6722
_reflns_number_total             7334
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      215.23
_oxford_refine_ls_r_factor_ref   0.0638
_oxford_refine_ls_scale          0.076420(15)
_oxford_reflns_number_all        7304
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC3
_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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7705907
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_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 0.50517(2) 0.55545(5) 0.72941(2) 0.0272 1.0000 Uani . . . . . .
Ba2 Ba -0.00799(2) 0.48353(5) 0.72561(2) 0.0295 1.0000 Uani . . . . . .
O1 O 0.3750(3) 0.9281(7) 0.7517(3) 0.0446 1.0000 Uani . . . . . .
O2 O 0.4436(3) 0.7362(7) 0.7800(3) 0.0392 1.0000 Uani . . . . . .
O3 O 0.0849(2) 0.2629(6) 0.7875(3) 0.0333 1.0000 Uani . . . . . .
O4 O 0.1301(3) 0.0414(7) 0.7778(3) 0.0456 1.0000 Uani . . . . . .
O5 O 0.9321(3) 0.3250(6) 1.1691(2) 0.0349 1.0000 Uani . . . . . .
O6 O 0.9060(3) 0.1221(6) 1.1014(3) 0.0415 1.0000 Uani . . . . . .
O7 O 0.6235(3) 1.0050(7) 0.8686(3) 0.0519 1.0000 Uani . . . . . .
O8 O 0.5895(2) 0.7998(6) 0.8053(2) 0.0288 1.0000 Uani . . . . . .
O9 O 0.5392(3) 0.3578(7) 0.8420(3) 0.0464 1.0000 Uani . . . . . .
O10 O 0.5187(3) 0.5752(8) 0.6117(3) 0.0529 1.0000 Uani . . . . . .
O11 O 0.0571(3) 0.4399(7) 0.6473(3) 0.0461 1.0000 Uani . . . . . .
O12 O 0.0305(3) 0.7685(7) 0.6871(3) 0.0475 1.0000 Uani . . . . . .
N1 N 0.2135(4) 0.7621(10) 0.8341(4) 0.0490 1.0000 Uani . . . . . .
N2 N 0.7169(4) 0.2970(9) 0.8831(4) 0.0508 1.0000 Uani . . . . . .
N3 N 0.5874(4) 0.4455(9) 0.9474(4) 0.0485 1.0000 Uani . . . . . .
N4 N 0.5905(4) 0.5335(9) 0.5738(4) 0.0446 1.0000 Uani . . . . . .
N5 N 0.0871(4) 0.3737(9) 0.5672(4) 0.0503 1.0000 Uani . . . . . .
N6 N 0.0819(4) 0.8842(10) 0.6337(4) 0.0508 1.0000 Uani . . . . . .
C1 C 0.3932(4) 0.7977(9) 0.7758(4) 0.0368 1.0000 Uani . . . . . .
C2 C 0.3425(4) 0.7016(9) 0.7853(4) 0.0354 1.0000 Uani . . . . . .
C3 C 0.2963(4) 0.7774(10) 0.7988(4) 0.0370 1.0000 Uani . . . . . .
C4 C 0.2513(4) 0.6904(10) 0.8089(4) 0.0373 1.0000 Uani . . . . . .
C5 C 0.2448(4) 0.5267(9) 0.7979(4) 0.0354 1.0000 Uani . . . . . .
C6 C 0.1948(4) 0.4328(9) 0.7993(4) 0.0364 1.0000 Uani . . . . . .
C7 C 0.1865(4) 0.2787(10) 0.7851(4) 0.0385 1.0000 Uani . . . . . .
C8 C 0.2329(4) 0.2065(10) 0.7704(5) 0.0438 1.0000 Uani . . . . . .
C9 C 0.2832(4) 0.2882(10) 0.7655(5) 0.0410 1.0000 Uani . . . . . .
C10 C 0.2904(4) 0.4531(9) 0.7811(4) 0.0364 1.0000 Uani . . . . . .
C11 C 0.3417(4) 0.5415(9) 0.7788(4) 0.0361 1.0000 Uani . . . . . .
C12 C 0.1305(4) 0.1882(9) 0.7824(4) 0.0358 1.0000 Uani . . . . . .
C13 C 0.8997(4) 0.2651(9) 1.1115(4) 0.0320 1.0000 Uani . . . . . .
C14 C 0.8461(4) 0.3591(9) 1.0564(4) 0.0326 1.0000 Uani . . . . . .
C15 C 0.8049(4) 0.2861(9) 0.9964(4) 0.0343 1.0000 Uani . . . . . .
C16 C 0.7572(4) 0.3714(9) 0.9437(4) 0.0356 1.0000 Uani . . . . . .
C17 C 0.7482(3) 0.5360(9) 0.9502(4) 0.0309 1.0000 Uani . . . . . .
C18 C 0.6969(4) 0.6214(9) 0.8991(4) 0.0335 1.0000 Uani . . . . . .
C19 C 0.6882(4) 0.7786(9) 0.9103(4) 0.0341 1.0000 Uani . . . . . .
C20 C 0.7298(4) 0.8487(9) 0.9693(4) 0.0349 1.0000 Uani . . . . . .
C21 C 0.7833(4) 0.7627(10) 1.0171(4) 0.0352 1.0000 Uani . . . . . .
C22 C 0.7923(4) 0.6100(9) 1.0112(4) 0.0330 1.0000 Uani . . . . . .
C23 C 0.8402(4) 0.5202(9) 1.0619(4) 0.0320 1.0000 Uani . . . . . .
C24 C 0.6284(4) 0.8643(9) 0.8577(4) 0.0377 1.0000 Uani . . . . . .
C25 C 0.5794(4) 0.3500(11) 0.9017(4) 0.0419 1.0000 Uani . . . . . .
C26 C 0.6426(5) 0.4384(12) 1.0174(5) 0.0549 1.0000 Uani . . . . . .
C27 C 0.5434(4) 0.5817(11) 0.9333(5) 0.0521 1.0000 Uani . . . . . .
C28 C 0.5653(5) 0.6264(13) 0.6039(5) 0.0539 1.0000 Uani . . . . . .
C29 C 0.6396(5) 0.5457(13) 0.5493(5) 0.0593 1.0000 Uani . . . . . .
C30 C 0.5623(5) 0.3738(11) 0.5554(5) 0.0551 1.0000 Uani . . . . . .
C31 C 0.0439(5) 0.3980(12) 0.5897(5) 0.0534 1.0000 Uani . . . . . .
C32 C 0.0663(5) 0.3290(13) 0.4974(5) 0.0607 1.0000 Uani . . . . . .
C33 C 0.1565(5) 0.4276(14) 0.6074(5) 0.0617 1.0000 Uani . . . . . .
C34 C 0.0782(5) 0.7842(11) 0.6754(5) 0.0476 1.0000 Uani . . . . . .
C35 C 0.0303(5) 1.0117(12) 0.6060(5) 0.0571 1.0000 Uani . . . . . .
C36 C 0.1384(5) 0.8977(14) 0.6212(5) 0.0634 1.0000 Uani . . . . . .
H281 H 0.5827 0.7277 0.6186 0.0649 1.0000 Uiso R . . . . .
H231 H 0.8696 0.5706 1.1021 0.0380 1.0000 Uiso R . . . . .
H151 H 0.8093 0.1776 0.9915 0.0410 1.0000 Uiso R . . . . .
H21 H 0.7144 0.1953 0.8816 0.0612 1.0000 Uiso R . . . . .
H22 H 0.6882 0.3271 0.8430 0.0610 1.0000 Uiso R . . . . .
H211 H 0.8149 0.8162 1.0561 0.0418 1.0000 Uiso R . . . . .
H201 H 0.7230 0.9539 0.9777 0.0416 1.0000 Uiso R . . . . .
H111 H 0.3748 0.4905 0.7726 0.0427 1.0000 Uiso R . . . . .
H31 H 0.2963 0.8870 0.8014 0.0439 1.0000 Uiso R . . . . .
H11 H 0.1861 0.7063 0.8422 0.0582 1.0000 Uiso R . . . . .
H12 H 0.2234 0.8581 0.8503 0.0580 1.0000 Uiso R . . . . .
H61 H 0.1651 0.4819 0.8109 0.0442 1.0000 Uiso R . . . . .
H291 H 0.6565 0.6527 0.5570 0.0891 1.0000 Uiso R . . . . .
H292 H 0.6756 0.4725 0.5739 0.0891 1.0000 Uiso R . . . . .
H293 H 0.6182 0.5214 0.5017 0.0891 1.0000 Uiso R . . . . .
H81 H 0.2299 0.0976 0.7633 0.0529 1.0000 Uiso R . . . . .
H91 H 0.3123 0.2369 0.7527 0.0487 1.0000 Uiso R . . . . .
H301 H 0.5139 0.3816 0.5337 0.0821 1.0000 Uiso R . . . . .
H302 H 0.5783 0.3100 0.5956 0.0822 1.0000 Uiso R . . . . .
H303 H 0.5756 0.3282 0.5243 0.0821 1.0000 Uiso R . . . . .
H251 H 0.6074 0.2620 0.9150 0.0499 1.0000 Uiso R . . . . .
H261 H 0.6260 0.4564 1.0489 0.0820 1.0000 Uiso R . . . . .
H262 H 0.6754 0.5185 1.0238 0.0818 1.0000 Uiso R . . . . .
H263 H 0.6632 0.3353 1.0257 0.0818 1.0000 Uiso R . . . . .
H271 H 0.5400 0.6365 0.8943 0.0779 1.0000 Uiso R . . . . .
H272 H 0.5614 0.6519 0.9717 0.0780 1.0000 Uiso R . . . . .
H273 H 0.5002 0.5457 0.9251 0.0780 1.0000 Uiso R . . . . .
H311 H -0.0012 0.3816 0.5592 0.0638 1.0000 Uiso R . . . . .
H333 H 0.1615 0.5271 0.5894 0.0920 1.0000 Uiso R . . . . .
H331 H 0.1661 0.4418 0.6536 0.0920 1.0000 Uiso R . . . . .
H332 H 0.1862 0.3497 0.6048 0.0920 1.0000 Uiso R . . . . .
H321 H 0.0915 0.2375 0.4968 0.0909 1.0000 Uiso R . . . . .
H323 H 0.0196 0.3030 0.4751 0.0909 1.0000 Uiso R . . . . .
H322 H 0.0742 0.4159 0.4742 0.0908 1.0000 Uiso R . . . . .
H341 H 0.1145 0.7162 0.6983 0.0572 1.0000 Uiso R . . . . .
H363 H 0.1742 0.8333 0.6537 0.0949 1.0000 Uiso R . . . . .
H362 H 0.1257 0.8616 0.5762 0.0950 1.0000 Uiso R . . . . .
H361 H 0.1523 1.0071 0.6261 0.0950 1.0000 Uiso R . . . . .
H353 H -0.0081 0.9838 0.6113 0.0862 1.0000 Uiso R . . . . .
H352 H 0.0162 1.0267 0.5587 0.0860 1.0000 Uiso R . . . . .
H351 H 0.0483 1.1106 0.6291 0.0859 1.0000 Uiso R . . . . .
H181 H 0.6683 0.5725 0.8572 0.0401 1.0000 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'
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'
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
O10 . Ba1 . O8 . 100.54(17) yes
O10 . Ba1 . O9 . 140.89(17) yes
O8 . Ba1 . O9 . 94.03(16) yes
O10 . Ba1 . O2 . 133.09(19) yes
O8 . Ba1 . O2 . 70.30(15) yes
O9 . Ba1 . O2 . 85.99(17) yes
O10 . Ba1 . O7 3_646 78.58(19) yes
O8 . Ba1 . O7 3_646 140.62(17) yes
O9 . Ba1 . O7 3_646 111.49(18) yes
O2 . Ba1 . O7 3_646 81.7(2) yes
O10 . Ba1 . O2 3_646 76.45(18) yes
O8 . Ba1 . O2 3_646 122.24(15) yes
O9 . Ba1 . O2 3_646 65.13(16) yes
O2 . Ba1 . O2 3_646 148.19(14) yes
O7 3_646 Ba1 . O2 3_646 96.13(18) yes
O10 . Ba1 . O8 3_646 100.97(17) yes
O8 . Ba1 . O8 3_646 158.45(3) yes
O9 . Ba1 . O8 3_646 69.69(16) yes
O2 . Ba1 . O8 3_646 93.86(15) yes
O7 3_646 Ba1 . O8 3_646 44.68(15) yes
O10 . Ba1 . O9 3_656 66.07(18) yes
O8 . Ba1 . O9 3_656 69.51(15) yes
O9 . Ba1 . O9 3_656 152.31(14) yes
O2 . Ba1 . O9 3_656 67.77(18) yes
O7 3_646 Ba1 . O9 3_656 74.57(16) yes
O2 3_646 Ba1 . O8 3_646 64.66(14) yes
O2 3_646 Ba1 . O9 3_656 142.43(16) yes
O8 3_646 Ba1 . O9 3_656 118.95(14) yes
O3 . Ba2 . O11 . 73.36(16) yes
O3 . Ba2 . O12 . 118.05(16) yes
O11 . Ba2 . O12 . 65.67(18) yes
O3 . Ba2 . O4 3_556 132.13(16) yes
O11 . Ba2 . O4 3_556 145.12(18) yes
O12 . Ba2 . O4 3_556 106.98(17) yes
O3 . Ba2 . O3 3_556 157.46(7) yes
O11 . Ba2 . O3 3_556 121.33(16) yes
O12 . Ba2 . O3 3_556 62.12(16) yes
O4 3_556 Ba2 . O3 3_556 45.66(15) yes
O3 . Ba2 . O12 3_546 63.75(17) yes
O11 . Ba2 . O12 3_546 131.22(17) yes
O12 . Ba2 . O12 3_546 156.98(14) yes
O4 3_556 Ba2 . O12 3_546 68.48(17) yes
O3 3_556 Ba2 . O12 3_546 106.86(16) yes
O3 . Ba2 . O6 4_454 108.58(17) yes
O11 . Ba2 . O6 4_454 69.21(18) yes
O12 . Ba2 . O6 4_454 98.07(17) yes
O4 3_556 Ba2 . O6 4_454 78.78(18) yes
O3 3_556 Ba2 . O6 4_454 93.28(16) yes
O3 . Ba2 . O5 4_454 72.38(15) yes
O11 . Ba2 . O5 4_454 83.46(17) yes
O12 . Ba2 . O5 4_454 140.14(16) yes
O4 3_556 Ba2 . O5 4_454 83.78(16) yes
O3 3_556 Ba2 . O5 4_454 123.34(15) yes
O3 . Ba2 . O5 2_667 86.55(16) yes
O11 . Ba2 . O5 2_667 108.69(18) yes
O12 . Ba2 . O5 2_667 66.46(17) yes
O4 3_556 Ba2 . O5 2_667 97.64(17) yes
O3 3_556 Ba2 . O5 2_667 72.81(15) yes
O12 3_546 Ba2 . O6 4_454 102.88(17) yes
O12 3_546 Ba2 . O5 4_454 62.83(16) yes
O6 4_454 Ba2 . O5 4_454 45.31(15) yes
O12 3_546 Ba2 . O5 2_667 91.34(16) yes
O6 4_454 Ba2 . O5 2_667 162.62(16) yes
O5 4_454 Ba2 . O5 2_667 151.81(12) yes
C1 . O1 . Ba1 3_656 100.4(5) yes
C1 . O2 . Ba1 . 151.1(6) yes
C1 . O2 . Ba1 3_656 89.7(5) yes
Ba1 . O2 . Ba1 3_656 100.63(15) yes
Ba2 . O3 . C12 . 141.5(5) yes
C24 . O7 . Ba1 3_656 98.8(5) yes
C24 . O8 . Ba1 . 154.0(5) yes
C24 . O8 . Ba1 3_656 92.0(4) yes
Ba1 . O8 . Ba1 3_656 100.27(15) yes
C25 . O9 . Ba1 . 140.1(6) yes
C25 . O9 . Ba1 3_646 116.2(5) yes
Ba1 . O9 . Ba1 3_646 98.34(17) yes
C28 . O10 . Ba1 . 129.9(6) yes
C31 . O11 . Ba2 . 139.1(6) yes
C34 . O12 . Ba2 . 125.8(6) yes
C4 . N1 . H11 . 120.1 no
C4 . N1 . H12 . 119.6 no
H11 . N1 . H12 . 118.9 no
C16 . N2 . H21 . 119.6 no
C16 . N2 . H22 . 135.8 no
H21 . N2 . H22 . 104.4 no
C25 . N3 . C26 . 124.7(8) yes
C25 . N3 . C27 . 120.9(8) yes
C26 . N3 . C27 . 114.3(7) yes
C28 . N4 . C29 . 137.7(9) yes
C28 . N4 . C30 . 116.7(8) yes
C29 . N4 . C30 . 105.5(8) yes
C31 . N5 . C32 . 122.3(8) yes
C31 . N5 . C33 . 119.6(8) yes
C32 . N5 . C33 . 116.5(8) yes
C34 . N6 . C35 . 117.7(8) yes
C34 . N6 . C36 . 124.2(8) yes
C35 . N6 . C36 . 117.2(8) yes
O2 . C1 . O1 . 122.0(7) yes
O2 . C1 . C2 . 121.0(7) yes
O1 . C1 . C2 . 115.6(7) yes
C1 . C2 . C3 . 119.7(7) yes
C1 . C2 . C11 . 119.6(7) yes
C3 . C2 . C11 . 120.7(7) yes
C2 . C3 . C4 . 119.9(7) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.2 no
N1 . C4 . C3 . 119.9(8) yes
N1 . C4 . C5 . 118.2(7) yes
C3 . C4 . C5 . 121.8(7) yes
C4 . C5 . C6 . 125.1(7) yes
C4 . C5 . C10 . 117.0(7) yes
C6 . C5 . C10 . 117.9(7) yes
C5 . C6 . C7 . 125.0(8) yes
C5 . C6 . H61 . 117.5 no
C7 . C6 . H61 . 117.5 no
C6 . C7 . C8 . 116.7(7) yes
C6 . C7 . C12 . 122.8(7) yes
C8 . C7 . C12 . 120.5(7) yes
C7 . C8 . C9 . 123.5(8) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 118.2 no
C8 . C9 . C10 . 117.9(8) yes
C8 . C9 . H91 . 121.5 no
C10 . C9 . H91 . 120.6 no
C9 . C10 . C5 . 119.0(7) yes
C9 . C10 . C11 . 120.5(7) yes
C5 . C10 . C11 . 120.5(7) yes
C10 . C11 . C2 . 119.5(7) yes
C10 . C11 . H111 . 120.2 no
C2 . C11 . H111 . 120.3 no
C7 . C12 . O3 . 118.2(7) yes
C7 . C12 . O4 . 119.7(7) yes
O3 . C12 . O4 . 122.0(7) yes
O5 . C13 . O6 . 121.0(7) yes
O5 . C13 . C14 . 119.7(7) yes
O6 . C13 . C14 . 118.8(7) yes
C13 . C14 . C15 . 119.3(7) yes
C13 . C14 . C23 . 121.7(7) yes
C15 . C14 . C23 . 118.8(7) yes
C14 . C15 . C16 . 120.5(7) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.8 no
N2 . C16 . C15 . 119.9(7) yes
N2 . C16 . C17 . 119.0(7) yes
C15 . C16 . C17 . 121.1(7) yes
C16 . C17 . C18 . 121.8(7) yes
C16 . C17 . C22 . 117.6(7) yes
C18 . C17 . C22 . 120.6(7) yes
C17 . C18 . C19 . 118.9(7) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 120.5 no
C18 . C19 . C20 . 120.4(7) yes
C18 . C19 . C24 . 118.3(7) yes
C20 . C19 . C24 . 121.1(7) yes
C19 . C20 . C21 . 118.9(8) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 120.6 no
C20 . C21 . C22 . 123.6(7) yes
C20 . C21 . H211 . 118.2 no
C22 . C21 . H211 . 118.2 no
C17 . C22 . C21 . 117.2(7) yes
C17 . C22 . C23 . 119.1(7) yes
C21 . C22 . C23 . 123.6(7) yes
C14 . C23 . C22 . 122.8(7) yes
C14 . C23 . H231 . 118.8 no
C22 . C23 . H231 . 118.5 no
C19 . C24 . O7 . 116.3(7) yes
C19 . C24 . O8 . 121.3(7) yes
O7 . C24 . O8 . 122.2(7) yes
N3 . C25 . O9 . 127.9(8) yes
N3 . C25 . H251 . 116.0 no
O9 . C25 . H251 . 116.1 no
N3 . C26 . H261 . 110.4 no
N3 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.1 no
N3 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 108.9 no
H262 . C26 . H263 . 109.4 no
N3 . C27 . H271 . 109.0 no
N3 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.8 no
N3 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 110.2 no
H272 . C27 . H273 . 109.1 no
N4 . C28 . O10 . 118.3(10) yes
N4 . C28 . H281 . 120.4 no
O10 . C28 . H281 . 121.3 no
N4 . C29 . H291 . 108.0 no
N4 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.8 no
N4 . C29 . H293 . 109.2 no
H291 . C29 . H293 . 110.1 no
H292 . C29 . H293 . 110.1 no
N4 . C30 . H301 . 108.7 no
N4 . C30 . H302 . 109.1 no
H301 . C30 . H302 . 110.0 no
N4 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 110.6 no
N5 . C31 . O11 . 126.4(9) yes
N5 . C31 . H311 . 116.9 no
O11 . C31 . H311 . 116.8 no
N5 . C32 . H321 . 109.2 no
N5 . C32 . H323 . 109.6 no
H321 . C32 . H323 . 109.1 no
N5 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.7 no
H323 . C32 . H322 . 109.5 no
N5 . C33 . H333 . 108.5 no
N5 . C33 . H331 . 109.2 no
H333 . C33 . H331 . 109.6 no
N5 . C33 . H332 . 109.3 no
H333 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 110.1 no
N6 . C34 . O12 . 126.1(9) yes
N6 . C34 . H341 . 117.2 no
O12 . C34 . H341 . 116.7 no
N6 . C35 . H353 . 110.5 no
N6 . C35 . H352 . 110.0 no
H353 . C35 . H352 . 108.8 no
N6 . C35 . H351 . 110.4 no
H353 . C35 . H351 . 108.6 no
H352 . C35 . H351 . 108.5 no
N6 . C36 . H363 . 108.5 no
N6 . C36 . H362 . 109.3 no
H363 . C36 . H362 . 110.2 no
N6 . C36 . H361 . 109.0 no
H363 . C36 . H361 . 109.8 no
H362 . C36 . H361 . 110.0 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 . O10 . 2.814(6) yes
Ba1 . O8 . 2.782(5) yes
Ba1 . O9 . 2.818(6) yes
Ba1 . O2 . 2.663(5) yes
Ba1 . O7 3_646 2.737(5) yes
Ba1 . O2 3_646 2.981(5) yes
Ba1 . O8 3_646 2.881(5) yes
Ba1 . O9 3_656 2.927(6) yes
Ba2 . O3 . 2.660(5) yes
Ba2 . O11 . 2.813(6) yes
Ba2 . O12 . 2.831(6) yes
Ba2 . O4 3_556 2.785(6) yes
Ba2 . O3 3_556 2.865(5) yes
Ba2 . O12 3_546 2.893(6) yes
Ba2 . O6 4_454 2.694(5) yes
Ba2 . O5 4_454 2.933(5) yes
Ba2 . O5 2_667 2.707(5) yes
O1 . C1 . 1.209(9) yes
O2 . C1 . 1.221(9) yes
O3 . C12 . 1.266(9) yes
O4 . C12 . 1.242(9) yes
O5 . C13 . 1.255(9) yes
O6 . C13 . 1.249(9) yes
O7 . C24 . 1.227(10) yes
O8 . C24 . 1.217(9) yes
O9 . C25 . 1.218(10) yes
O10 . C28 . 1.233(11) yes
O11 . C31 . 1.236(11) yes
O12 . C34 . 1.239(10) yes
N1 . C4 . 1.374(10) yes
N1 . H11 . 0.866 no
N1 . H12 . 0.873 no
N2 . C16 . 1.382(10) yes
N2 . H21 . 0.859 no
N2 . H22 . 0.865 no
N3 . C25 . 1.249(11) yes
N3 . C26 . 1.480(11) yes
N3 . C27 . 1.457(11) yes
N4 . C28 . 1.330(12) yes
N4 . C29 . 1.464(12) yes
N4 . C30 . 1.464(12) yes
N5 . C31 . 1.317(12) yes
N5 . C32 . 1.461(12) yes
N5 . C33 . 1.472(12) yes
N6 . C34 . 1.293(11) yes
N6 . C35 . 1.492(12) yes
N6 . C36 . 1.446(12) yes
C1 . C2 . 1.504(10) yes
C2 . C3 . 1.382(10) yes
C2 . C11 . 1.357(11) yes
C3 . C4 . 1.363(10) yes
C3 . H31 . 0.927 no
C4 . C5 . 1.398(11) yes
C5 . C6 . 1.397(10) yes
C5 . C10 . 1.407(10) yes
C6 . C7 . 1.330(11) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.387(11) yes
C7 . C12 . 1.462(10) yes
C8 . C9 . 1.387(11) yes
C8 . H81 . 0.930 no
C9 . C10 . 1.424(11) yes
C9 . H91 . 0.941 no
C10 . C11 . 1.407(10) yes
C11 . H111 . 0.931 no
C13 . C14 . 1.489(10) yes
C14 . C15 . 1.373(10) yes
C14 . C23 . 1.377(11) yes
C15 . C16 . 1.372(10) yes
C15 . H151 . 0.933 no
C16 . C17 . 1.421(10) yes
C17 . C18 . 1.389(10) yes
C17 . C22 . 1.406(10) yes
C18 . C19 . 1.381(11) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.349(10) yes
C19 . C24 . 1.499(10) yes
C20 . C21 . 1.387(10) yes
C20 . H201 . 0.935 no
C21 . C22 . 1.321(11) yes
C21 . H211 . 0.945 no
C22 . C23 . 1.373(10) yes
C23 . H231 . 0.933 no
C25 . H251 . 0.930 no
C26 . H261 . 0.962 no
C26 . H262 . 0.965 no
C26 . H263 . 0.963 no
C27 . H271 . 0.962 no
C27 . H272 . 0.964 no
C27 . H273 . 0.959 no
C28 . H281 . 0.934 no
C29 . H291 . 0.963 no
C29 . H292 . 0.963 no
C29 . H293 . 0.967 no
C30 . H301 . 0.973 no
C30 . H302 . 0.965 no
C30 . H303 . 0.965 no
C31 . H311 . 0.936 no
C32 . H321 . 0.964 no
C32 . H323 . 0.961 no
C32 . H322 . 0.965 no
C33 . H333 . 0.961 no
C33 . H331 . 0.964 no
C33 . H332 . 0.963 no
C34 . H341 . 0.934 no
C35 . H353 . 0.967 no
C35 . H352 . 0.964 no
C35 . H351 . 0.965 no
C36 . H363 . 0.963 no
C36 . H362 . 0.963 no
C36 . H361 . 0.965 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
N2 . H21 . O7 1_545 132 0.86 2.52 3.168(13) yes
N2 . H22 . O1 3_646 173 0.86 2.11 2.965(13) yes
N1 . H11 . O5 2_667 148 0.87 2.59 3.361(13) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-6 2 3 x .
-1 1 7 x .
-11 1 9 x .
0 4 3 x .
0 4 1 x .
-2 4 2 x .
