#------------------------------------------------------------------------------
#$Date: 2021-01-27 04:40:28 +0200 (Wed, 27 Jan 2021) $
#$Revision: 261246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242166.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_7242166
loop_
_publ_author_name
'Wang, Meng'
'Liu, Jiao'
'Jin, Jing'
'Wu, Dan'
'Yang, Guoping'
'Zhang, Wen-Yan'
'Wang, Yao-Yu'
_publ_section_title
;
 A new 3D luminescent Ba-organic framework with high open metal sites: CO2
 fixation, luminescence sensing, and dye sorption
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1039/D0CE01604G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C64 H52 Ba3 N2 O16'
_chemical_formula_sum            'C64 H52 Ba3 N2 O16'
_chemical_formula_weight         1517.09
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-09-07 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.369(3)
_cell_length_b                   17.804(3)
_cell_length_c                   25.190(7)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      25.374
_cell_measurement_theta_min      2.341
_cell_volume                     7341(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.834
_exptl_transmission_factor_min   0.743
_platon_squeeze_details
;
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 5359 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0341
_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)+(0.0784P)²+0.7053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12399
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01604g2.cif
_cod_data_source_block           a_a
_cod_database_code               7242166
_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   0.703
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba2 Ba 0.08328(2) 0.16989(2) 0.63346(2) 0.02220(12) Uani 1 1 d . U . . .
Ba1 Ba 0.70535(2) 0.67547(2) -0.04294(2) 0.02140(11) Uani 1 1 d . U . . .
Ba3 Ba 0.61209(2) 0.67691(2) 0.11346(2) 0.02080(11) Uani 1 1 d . U . . .
O1 O 0.1688(3) 1.0798(3) 0.5583(2) 0.0296(12) Uani 1 1 d . U . . .
O2 O 0.1220(4) 1.0166(3) 0.6275(2) 0.0391(13) Uani 1 1 d . U . . .
O3 O 0.0450(3) 0.3138(3) 0.5796(3) 0.0442(15) Uani 1 1 d . U . . .
O4 O 0.1586(3) 0.2605(3) 0.5531(2) 0.0315(13) Uani 1 1 d . U . . .
O5 O 0.5036(4) 0.7316(4) 0.1912(2) 0.0430(15) Uani 1 1 d . U . . .
O6 O 0.5704(4) 0.6328(3) 0.2183(2) 0.0473(16) Uani 1 1 d . U . . .
O7 O 0.6153(4) 0.5224(3) 0.1049(2) 0.0365(13) Uani 1 1 d . U . . .
O8 O 0.6353(4) 0.5764(3) 0.0268(2) 0.0331(12) Uani 1 1 d . U . . .
O9 O 0.5700(3) -0.1781(3) 0.0886(2) 0.0303(11) Uani 1 1 d . U . . .
O10 O 0.6092(4) -0.2301(3) 0.0124(2) 0.0407(14) Uani 1 1 d . U . . .
O11 O 0.2395(3) 0.1868(3) -0.3460(2) 0.0320(12) Uani 1 1 d . U . . .
O12 O 0.3394(3) 0.2640(3) -0.3704(2) 0.0347(13) Uani 1 1 d . U . . .
O13 O 0.5994(5) 0.5959(4) -0.1042(3) 0.0598(18) Uani 1 1 d . U . . .
O14 O 0.7651(4) 0.6832(5) 0.0607(3) 0.0641(19) Uani 1 1 d . U . . .
O15 O 0.0298(6) 0.0964(4) 0.7224(3) 0.074(2) Uani 1 1 d . U . . .
H15A H 0.0707 0.0845 0.7392 0.111 Uiso 1 1 d R U . . .
H15B H -0.0193 0.0884 0.7253 0.111 Uiso 1 1 d R U . . .
O16 O 0.7258(6) 0.7518(7) 0.1732(4) 0.107(3) Uani 1 1 d . U . . .
H16A H 0.7103 0.7807 0.1965 0.160 Uiso 1 1 d R U . . .
H16B H 0.7694 0.7605 0.1880 0.160 Uiso 1 1 d R U . . .
N1 N 0.8575(6) 0.6400(5) 0.1245(4) 0.067(3) Uani 1 1 d . U . . .
C1 C 0.1531(4) 1.0179(4) 0.5818(3) 0.0247(15) Uani 1 1 d . U . . .
C2 C 0.1696(5) 0.9458(4) 0.5538(3) 0.0295(17) Uani 1 1 d . U . . .
C3 C 0.1869(4) 0.9451(4) 0.4994(3) 0.0262(16) Uani 1 1 d . U . . .
H3 H 0.1885 0.9909 0.4802 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2015(5) 0.8786(4) 0.4740(3) 0.0257(15) Uani 1 1 d . U . . .
H4 H 0.2137 0.8793 0.4371 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1992(5) 0.8106(4) 0.5002(3) 0.0281(16) Uani 1 1 d . U . . .
C6 C 0.1802(6) 0.8117(5) 0.5536(4) 0.043(2) Uani 1 1 d . U . . .
H6 H 0.1774 0.7655 0.5723 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1651(6) 0.8784(5) 0.5809(4) 0.039(2) Uani 1 1 d . U . . .
H7 H 0.1520 0.8775 0.6176 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2209(5) 0.7388(4) 0.4732(3) 0.0261(16) Uani 1 1 d . U . . .
C9 C 0.2756(4) 0.7385(4) 0.4313(3) 0.0248(16) Uani 1 1 d . U . . .
H9 H 0.2958 0.7850 0.4183 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3022(4) 0.6724(4) 0.4074(3) 0.0250(14) Uani 1 1 d . U . . .
C11 C 0.2715(5) 0.6038(4) 0.4267(3) 0.0274(16) Uani 1 1 d . U . . .
H11 H 0.2886 0.5581 0.4107 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2157(5) 0.6016(4) 0.4695(3) 0.0283(17) Uani 1 1 d . U . . .
C13 C 0.1903(4) 0.6684(4) 0.4906(3) 0.0282(15) Uani 1 1 d . U . . .
H13 H 0.1504 0.6677 0.5180 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3592(4) 0.6742(4) 0.3617(3) 0.0269(14) Uani 1 1 d . U . . .
C15 C 0.3594(5) 0.7365(4) 0.3272(3) 0.0359(19) Uani 1 1 d . U . . .
H15 H 0.3235 0.7774 0.3337 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4112(6) 0.7385(5) 0.2842(3) 0.041(2) Uani 1 1 d . U . . .
H16 H 0.4107 0.7811 0.2615 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4639(5) 0.6799(4) 0.2735(3) 0.0313(16) Uani 1 1 d . U . . .
C18 C 0.4660(5) 0.6194(4) 0.3084(3) 0.0310(17) Uani 1 1 d . U . . .
H18 H 0.5036 0.5796 0.3023 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4143(5) 0.6160(4) 0.3518(3) 0.0314(17) Uani 1 1 d . U . . .
H19 H 0.4162 0.5739 0.3750 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5168(5) 0.6800(5) 0.2233(3) 0.0335(17) Uani 1 1 d . U . . .
C21 C 0.1874(4) 0.5282(4) 0.4905(3) 0.0277(16) Uani 1 1 d . U . . .
C22 C 0.1089(6) 0.5162(5) 0.5057(4) 0.044(2) Uani 1 1 d . U . . .
H22 H 0.0702 0.5557 0.5029 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0853(6) 0.4483(5) 0.5249(4) 0.055(2) Uani 1 1 d . U . . .
H23 H 0.0292 0.4413 0.5331 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1379(4) 0.3889(4) 0.5331(3) 0.0253(16) Uani 1 1 d . U . . .
C25 C 0.2170(6) 0.4011(5) 0.5170(4) 0.047(2) Uani 1 1 d . U . . .
H25 H 0.2556 0.3615 0.5202 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2423(6) 0.4698(5) 0.4962(4) 0.052(2) Uani 1 1 d . U . . .
H26 H 0.2977 0.4764 0.4858 0.062 Uiso 1 1 calc R U . . .
C27 C 0.1118(4) 0.3160(4) 0.5560(3) 0.0282(16) Uani 1 1 d . U . . .
C28 C 0.6176(4) 0.5196(4) 0.0552(3) 0.0247(15) Uani 1 1 d . U . . .
C29 C 0.5976(4) 0.4467(4) 0.0280(3) 0.0232(15) Uani 1 1 d . U . . .
C30 C 0.6056(5) 0.4407(4) -0.0262(3) 0.0312(17) Uani 1 1 d . U . . .
H30 H 0.6267 0.4821 -0.0457 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5839(5) 0.3766(4) -0.0530(3) 0.0313(17) Uani 1 1 d . U . . .
H31 H 0.5914 0.3736 -0.0904 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5503(4) 0.3150(4) -0.0247(3) 0.0262(15) Uani 1 1 d . U . . .
C33 C 0.5430(4) 0.3211(4) 0.0293(3) 0.0292(16) Uani 1 1 d . U . . .
H33 H 0.5213 0.2802 0.0490 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5668(4) 0.3866(4) 0.0562(3) 0.0264(16) Uani 1 1 d . U . . .
H34 H 0.5617 0.3896 0.0937 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5237(5) 0.2467(4) -0.0538(3) 0.0311(18) Uani 1 1 d . U . . .
C36 C 0.4818(5) 0.2532(4) -0.1024(3) 0.0322(18) Uani 1 1 d . U . . .
H36 H 0.4701 0.3018 -0.1161 0.039 Uiso 1 1 calc R U . . .
C37 C 0.4570(5) 0.1903(4) -0.1310(3) 0.0347(18) Uani 1 1 d . U . . .
C38 C 0.4715(5) 0.1192(4) -0.1082(3) 0.0353(18) Uani 1 1 d . U . . .
H38 H 0.4524 0.0754 -0.1259 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5133(5) 0.1116(4) -0.0599(3) 0.0301(17) Uani 1 1 d . U . . .
C40 C 0.5381(4) 0.1749(4) -0.0336(3) 0.0298(15) Uani 1 1 d . U . . .
H40 H 0.5658 0.1699 -0.0007 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4159(5) 0.2000(4) -0.1823(3) 0.0320(17) Uani 1 1 d . U . . .
C42 C 0.4469(6) 0.2486(5) -0.2205(4) 0.040(2) Uani 1 1 d . U . . .
H42 H 0.4953 0.2760 -0.2130 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4092(5) 0.2580(5) -0.2690(4) 0.040(2) Uani 1 1 d . U . . .
H43 H 0.4298 0.2941 -0.2933 0.048 Uiso 1 1 calc R U . . .
C44 C 0.3417(4) 0.2154(4) -0.2827(3) 0.0252(16) Uani 1 1 d . U . . .
C45 C 0.3095(5) 0.1685(5) -0.2445(3) 0.0335(17) Uani 1 1 d . U . . .
H45 H 0.2603 0.1424 -0.2522 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3447(5) 0.1580(4) -0.1962(3) 0.0341(18) Uani 1 1 d . U . . .
H46 H 0.3221 0.1229 -0.1719 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3049(5) 0.2247(4) -0.3372(3) 0.0300(17) Uani 1 1 d . U . . .
C48 C 0.5292(5) 0.0366(4) -0.0366(3) 0.0279(16) Uani 1 1 d . U . . .
C49 C 0.5502(5) -0.0268(4) -0.0680(3) 0.0339(18) Uani 1 1 d . U . . .
H49 H 0.5529 -0.0223 -0.1056 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5670(5) -0.0954(4) -0.0438(3) 0.0333(18) Uani 1 1 d . U . . .
H50 H 0.5822 -0.1373 -0.0650 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5618(4) -0.1034(4) 0.0097(3) 0.0261(16) Uani 1 1 d . U . . .
C52 C 0.5405(4) -0.0409(4) 0.0416(3) 0.0255(15) Uani 1 1 d . U . . .
H52 H 0.5369 -0.0458 0.0791 0.031 Uiso 1 1 calc R U . . .
C53 C 0.5251(5) 0.0276(4) 0.0175(3) 0.0279(16) Uani 1 1 d . U . . .
H53 H 0.5112 0.0696 0.0389 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5822(4) -0.1762(4) 0.0384(3) 0.0266(15) Uani 1 1 d . U . . .
C55 C 0.8291(7) 0.6880(7) 0.0861(5) 0.063(3) Uani 1 1 d . U . . .
C56 C 0.9292(7) 0.6683(7) 0.1543(5) 0.065(3) Uani 1 1 d . U . . .
H56A H 0.9766 0.6342 0.1508 0.077 Uiso 1 1 calc R U . . .
H56B H 0.9164 0.6754 0.1924 0.077 Uiso 1 1 calc R U . . .
C57 C 0.9454(8) 0.7464(7) 0.1256(6) 0.077(4) Uani 1 1 d . U . . .
H57A H 0.9384 0.7884 0.1509 0.093 Uiso 1 1 calc R U . . .
H57B H 1.0016 0.7481 0.1112 0.093 Uiso 1 1 calc R U . . .
C58 C 0.8852(10) 0.7523(9) 0.0821(6) 0.095(5) Uani 1 1 d . U . . .
H58A H 0.8544 0.8000 0.0851 0.114 Uiso 1 1 calc R U . . .
H58B H 0.9135 0.7517 0.0473 0.114 Uiso 1 1 calc R U . . .
C59 C 0.8162(10) 0.5705(8) 0.1446(6) 0.094(4) Uani 1 1 d . U . . .
H59A H 0.8531 0.5437 0.1687 0.142 Uiso 1 1 calc R U . . .
H59B H 0.8023 0.5379 0.1146 0.142 Uiso 1 1 calc R U . . .
H59C H 0.7662 0.5844 0.1637 0.142 Uiso 1 1 calc R U . . .
C60 C 0.5860(11) 0.5503(9) -0.1405(7) 0.094(4) Uani 1 1 d . U . . .
C61 C 0.6554(11) 0.5088(10) -0.1693(7) 0.109(5) Uani 1 1 d D U . . .
H61A H 0.6979 0.5440 -0.1822 0.131 Uiso 1 1 calc R U . . .
H61B H 0.6810 0.4703 -0.1463 0.131 Uiso 1 1 calc R U . . .
C62 C 0.6090(16) 0.4743(17) -0.2140(11) 0.206(12) Uani 1 1 d D U . . .
H62A H 0.6251 0.4209 -0.2176 0.247 Uiso 1 1 calc R U . . .
H62B H 0.6234 0.5003 -0.2475 0.247 Uiso 1 1 calc R U . . .
C63 C 0.5154(13) 0.4791(15) -0.2052(11) 0.180(10) Uani 1 1 d D U . . .
H63A H 0.4870 0.5077 -0.2335 0.217 Uiso 1 1 calc R U . . .
H63B H 0.4895 0.4294 -0.2003 0.217 Uiso 1 1 calc R U . . .
N2 N 0.5227(13) 0.5198(11) -0.1574(8) 0.152(7) Uani 1 1 d . U . . .
C64 C 0.4432(13) 0.5489(12) -0.1269(9) 0.137(7) Uani 1 1 d . U . . .
H64A H 0.4588 0.5680 -0.0918 0.206 Uiso 1 1 calc R U . . .
H64B H 0.4045 0.5074 -0.1227 0.206 Uiso 1 1 calc R U . . .
H64C H 0.4176 0.5893 -0.1474 0.206 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O11 Ba2 O5 109.49(18) 1_556 2_565 ?
O11 Ba2 O15 101.8(2) 1_556 . ?
O5 Ba2 O15 72.5(2) 2_565 . ?
O11 Ba2 O9 164.01(16) 1_556 2 ?
O5 Ba2 O9 72.89(16) 2_565 2 ?
O15 Ba2 O9 94.0(2) . 2 ?
O11 Ba2 O2 84.36(17) 1_556 1_545 ?
O5 Ba2 O2 141.59(19) 2_565 1_545 ?
O15 Ba2 O2 69.6(2) . 1_545 ?
O9 Ba2 O2 103.62(17) 2 1_545 ?
O11 Ba2 O1 73.57(16) 1_556 1_545 ?
O5 Ba2 O1 171.01(17) 2_565 1_545 ?
O15 Ba2 O1 115.6(2) . 1_545 ?
O9 Ba2 O1 101.81(15) 2 1_545 ?
O2 Ba2 O1 46.04(16) 1_545 1_545 ?
O11 Ba2 O4 69.88(16) 1_556 . ?
O5 Ba2 O4 104.06(19) 2_565 . ?
O15 Ba2 O4 169.8(2) . . ?
O9 Ba2 O4 94.15(16) 2 . ?
O2 Ba2 O4 114.35(16) 1_545 . ?
O1 Ba2 O4 68.67(14) 1_545 . ?
O11 Ba2 O3 101.36(17) 1_556 . ?
O5 Ba2 O3 64.67(19) 2_565 . ?
O15 Ba2 O3 136.0(2) . . ?
O9 Ba2 O3 64.81(17) 2 . ?
O2 Ba2 O3 149.71(18) 1_545 . ?
O1 Ba2 O3 106.62(16) 1_545 . ?
O4 Ba2 O3 44.10(15) . . ?
O11 Ba2 C1 80.22(18) 1_556 1_545 ?
O5 Ba2 C1 163.3(2) 2_565 1_545 ?
O15 Ba2 C1 92.4(2) . 1_545 ?
O9 Ba2 C1 101.66(17) 2 1_545 ?
O2 Ba2 C1 22.91(17) 1_545 1_545 ?
O1 Ba2 C1 23.32(17) 1_545 1_545 ?
O4 Ba2 C1 91.98(17) . 1_545 ?
O3 Ba2 C1 128.10(19) . 1_545 ?
O11 Ba2 Ba1 45.01(12) 1_556 4_645 ?
O5 Ba2 Ba1 136.40(15) 2_565 4_645 ?
O15 Ba2 Ba1 136.8(2) . 4_645 ?
O9 Ba2 Ba1 122.22(11) 2 4_645 ?
O2 Ba2 Ba1 78.77(12) 1_545 4_645 ?
O1 Ba2 Ba1 40.34(10) 1_545 4_645 ?
O4 Ba2 Ba1 40.45(11) . 4_645 ?
O3 Ba2 Ba1 84.48(11) . 4_645 ?
C1 Ba2 Ba1 60.02(13) 1_545 4_645 ?
O11 Ba2 Ba3 133.25(12) 1_556 2_565 ?
O5 Ba2 Ba3 40.89(12) 2_565 2_565 ?
O15 Ba2 Ba3 99.43(19) . 2_565 ?
O9 Ba2 Ba3 39.58(11) 2 2_565 ?
O2 Ba2 Ba3 142.30(13) 1_545 2_565 ?
O1 Ba2 Ba3 130.91(11) 1_545 2_565 ?
O4 Ba2 Ba3 83.02(11) . 2_565 ?
O3 Ba2 Ba3 39.60(11) . 2_565 ?
C1 Ba2 Ba3 139.73(13) 1_545 2_565 ?
Ba1 Ba2 Ba3 123.341(16) 4_645 2_565 ?
O10 Ba1 O1 156.10(18) 1_565 4_645 ?
O10 Ba1 O4 100.42(18) 1_565 4_655 ?
O1 Ba1 O4 73.23(15) 4_645 4_655 ?
O10 Ba1 O13 104.2(2) 1_565 . ?
O1 Ba1 O13 94.4(2) 4_645 . ?
O4 Ba1 O13 139.7(2) 4_655 . ?
O10 Ba1 O8 79.98(16) 1_565 . ?
O1 Ba1 O8 90.28(17) 4_645 . ?
O4 Ba1 O8 139.93(18) 4_655 . ?
O13 Ba1 O8 76.2(2) . . ?
O10 Ba1 O14 72.0(2) 1_565 . ?
O1 Ba1 O14 84.1(2) 4_645 . ?
O4 Ba1 O14 76.8(2) 4_655 . ?
O13 Ba1 O14 141.3(2) . . ?
O8 Ba1 O14 65.1(2) . . ?
O10 Ba1 O12 84.20(17) 1_565 4_654 ?
O1 Ba1 O12 116.35(16) 4_645 4_654 ?
O4 Ba1 O12 79.97(18) 4_655 4_654 ?
O13 Ba1 O12 71.50(19) . 4_654 ?
O8 Ba1 O12 139.05(17) . 4_654 ?
O14 Ba1 O12 142.7(2) . 4_654 ?
O10 Ba1 O11 128.89(16) 1_565 4_654 ?
O1 Ba1 O11 70.92(15) 4_645 4_654 ?
O4 Ba1 O11 67.65(16) 4_655 4_654 ?
O13 Ba1 O11 72.06(19) . 4_654 ?
O8 Ba1 O11 141.30(16) . 4_654 ?
O14 Ba1 O11 141.00(17) . 4_654 ?
O12 Ba1 O11 45.47(15) 4_654 4_654 ?
O10 Ba1 C47 106.93(19) 1_565 4_654 ?
O1 Ba1 C47 94.51(18) 4_645 4_654 ?
O4 Ba1 C47 78.31(19) 4_655 4_654 ?
O13 Ba1 C47 64.3(2) . 4_654 ?
O8 Ba1 C47 140.48(18) . 4_654 ?
O14 Ba1 C47 154.4(2) . 4_654 ?
O12 Ba1 C47 22.83(18) 4_654 4_654 ?
O11 Ba1 C47 24.04(17) 4_654 4_654 ?
O10 Ba1 Ba2 141.99(13) 1_565 4_655 ?
O1 Ba1 Ba2 43.05(11) 4_645 4_655 ?
O4 Ba1 Ba2 43.47(12) 4_655 4_655 ?
O13 Ba1 Ba2 101.97(17) . 4_655 ?
O8 Ba1 Ba2 133.32(12) . 4_655 ?
O14 Ba1 Ba2 102.89(15) . 4_655 ?
O12 Ba1 Ba2 78.58(12) 4_654 4_655 ?
O11 Ba1 Ba2 39.07(10) 4_654 4_655 ?
C47 Ba1 Ba2 61.55(14) 4_654 4_655 ?
O10 Ba1 Ba3 45.76(12) 1_565 . ?
O1 Ba1 Ba3 114.41(11) 4_645 . ?
O4 Ba1 Ba3 112.47(13) 4_655 . ?
O13 Ba1 Ba3 107.59(17) . . ?
O8 Ba1 Ba3 41.88(11) . . ?
O14 Ba1 Ba3 41.78(15) . . ?
O12 Ba1 Ba3 129.16(12) 4_654 . ?
O11 Ba1 Ba3 174.61(10) 4_654 . ?
C47 Ba1 Ba3 150.84(14) 4_654 . ?
Ba2 Ba1 Ba3 144.558(13) 4_655 . ?
O3 Ba3 O16 141.9(3) 2_564 . ?
O3 Ba3 O9 68.48(17) 2_564 1_565 ?
O16 Ba3 O9 80.7(3) . 1_565 ?
O3 Ba3 O7 93.11(17) 2_564 . ?
O16 Ba3 O7 121.0(3) . . ?
O9 Ba3 O7 157.62(17) 1_565 . ?
O3 Ba3 O5 66.45(19) 2_564 . ?
O16 Ba3 O5 83.0(3) . . ?
O9 Ba3 O5 71.06(16) 1_565 . ?
O7 Ba3 O5 114.25(18) . . ?
O3 Ba3 O14 133.3(2) 2_564 . ?
O16 Ba3 O14 68.8(3) . . ?
O9 Ba3 O14 94.4(2) 1_565 . ?
O7 Ba3 O14 89.2(2) . . ?
O5 Ba3 O14 150.3(2) . . ?
O3 Ba3 O6 94.7(2) 2_564 . ?
O16 Ba3 O6 77.7(3) . . ?
O9 Ba3 O6 114.33(16) 1_565 . ?
O7 Ba3 O6 78.56(18) . . ?
O5 Ba3 O6 45.34(17) . . ?
O14 Ba3 O6 131.2(2) . . ?
O3 Ba3 O8 85.62(18) 2_564 . ?
O16 Ba3 O8 129.5(3) . . ?
O9 Ba3 O8 116.72(15) 1_565 . ?
O7 Ba3 O8 46.48(16) . . ?
O5 Ba3 O8 146.52(19) . . ?
O14 Ba3 O8 63.1(2) . . ?
O6 Ba3 O8 124.86(17) . . ?
O3 Ba3 O10 71.8(2) 2_564 1_565 ?
O16 Ba3 O10 101.9(3) . 1_565 ?
O9 Ba3 O10 44.94(15) 1_565 1_565 ?
O7 Ba3 O10 118.56(16) . 1_565 ?
O5 Ba3 O10 112.62(15) . 1_565 ?
O14 Ba3 O10 66.4(2) . 1_565 ?
O6 Ba3 O10 157.95(16) . 1_565 ?
O8 Ba3 O10 72.66(15) . 1_565 ?
O3 Ba3 C54 68.11(19) 2_564 1_565 ?
O16 Ba3 C54 91.7(3) . 1_565 ?
O9 Ba3 C54 22.56(17) 1_565 1_565 ?
O7 Ba3 C54 139.14(17) . 1_565 ?
O5 Ba3 C54 91.81(17) . 1_565 ?
O14 Ba3 C54 80.2(2) . 1_565 ?
O6 Ba3 C54 136.43(17) . 1_565 ?
O8 Ba3 C54 94.55(17) . 1_565 ?
O10 Ba3 C54 22.38(16) 1_565 1_565 ?
O3 Ba3 Ba1 92.83(15) 2_564 . ?
O16 Ba3 Ba1 105.6(2) . . ?
O9 Ba3 Ba1 83.32(10) 1_565 . ?
O7 Ba3 Ba1 85.08(12) . . ?
O5 Ba3 Ba1 151.41(12) . . ?
O14 Ba3 Ba1 40.92(14) . . ?
O6 Ba3 Ba1 162.32(12) . . ?
O8 Ba3 Ba1 39.94(11) . . ?
O10 Ba3 Ba1 39.41(11) 1_565 . ?
C54 Ba3 Ba1 61.24(12) 1_565 . ?
O3 Ba3 Ba2 44.16(12) 2_564 2_564 ?
O16 Ba3 Ba2 97.7(2) . 2_564 ?
O9 Ba3 Ba2 39.77(10) 1_565 2_564 ?
O7 Ba3 Ba2 131.76(12) . 2_564 ?
O5 Ba3 Ba2 38.60(12) . 2_564 ?
O14 Ba3 Ba2 134.19(18) . 2_564 ?
O6 Ba3 Ba2 83.43(12) . 2_564 ?
O8 Ba3 Ba2 126.65(12) . 2_564 ?
O10 Ba3 Ba2 74.74(11) 1_565 2_564 ?
C54 Ba3 Ba2 55.91(12) 1_565 2_564 ?
Ba1 Ba3 Ba2 112.822(12) . 2_564 ?
C1 O1 Ba1 139.9(5) . 4_655 ?
C1 O1 Ba2 94.5(4) . 1_565 ?
Ba1 O1 Ba2 96.61(15) 4_655 1_565 ?
C1 O2 Ba2 96.9(4) . 1_565 ?
C27 O3 Ba3 168.6(5) . 2_565 ?
C27 O3 Ba2 93.4(5) . . ?
Ba3 O3 Ba2 96.24(17) 2_565 . ?
C27 O4 Ba1 162.0(5) . 4_645 ?
C27 O4 Ba2 98.0(4) . . ?
Ba1 O4 Ba2 96.08(16) 4_645 . ?
C20 O5 Ba2 158.0(5) . 2_564 ?
C20 O5 Ba3 95.0(5) . . ?
Ba2 O5 Ba3 100.52(19) 2_564 . ?
C20 O6 Ba3 94.5(5) . . ?
C28 O7 Ba3 96.7(4) . . ?
C28 O8 Ba1 165.4(5) . . ?
C28 O8 Ba3 92.1(4) . . ?
Ba1 O8 Ba3 98.18(16) . . ?
C54 O9 Ba3 102.1(4) . 1_545 ?
C54 O9 Ba2 123.1(4) . 2_554 ?
Ba3 O9 Ba2 100.65(16) 1_545 2_554 ?
C54 O10 Ba1 164.3(5) . 1_545 ?
C54 O10 Ba3 89.1(4) . 1_545 ?
Ba1 O10 Ba3 94.83(16) 1_545 1_545 ?
C47 O11 Ba2 154.9(5) . 1_554 ?
C47 O11 Ba1 86.8(4) . 4_644 ?
Ba2 O11 Ba1 95.92(15) 1_554 4_644 ?
C47 O12 Ba1 95.2(5) . 4_644 ?
C60 O13 Ba1 150.6(10) . . ?
C55 O14 Ba1 142.0(7) . . ?
C55 O14 Ba3 120.7(7) . . ?
Ba1 O14 Ba3 97.3(2) . . ?
Ba2 O15 H15A 106.6 . . ?
Ba2 O15 H15B 118.0 . . ?
H15A O15 H15B 135.2 . . ?
Ba3 O16 H16A 119.1 . . ?
Ba3 O16 H16B 158.9 . . ?
H16A O16 H16B 80.0 . . ?
C55 N1 C56 114.4(9) . . ?
C55 N1 C59 126.8(11) . . ?
C56 N1 C59 117.9(11) . . ?
O2 C1 O1 121.5(7) . . ?
O2 C1 C2 119.3(7) . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 Ba2 60.2(4) . 1_565 ?
O1 C1 Ba2 62.1(4) . 1_565 ?
C2 C1 Ba2 169.2(5) . 1_565 ?
C7 C2 C3 119.1(7) . . ?
C7 C2 C1 120.3(7) . . ?
C3 C2 C1 120.5(7) . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.3(7) . . ?
C4 C5 C8 121.9(7) . . ?
C6 C5 C8 120.7(7) . . ?
C5 C6 C7 122.3(8) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 119.0(8) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C13 117.5(7) . . ?
C9 C8 C5 120.4(7) . . ?
C13 C8 C5 122.1(7) . . ?
C8 C9 C10 122.4(7) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 118.2(6) . . ?
C9 C10 C14 121.0(7) . . ?
C11 C10 C14 120.8(7) . . ?
C10 C11 C12 121.3(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.9(7) . . ?
C13 C12 C21 122.3(7) . . ?
C11 C12 C21 119.9(7) . . ?
C12 C13 C8 122.8(6) . . ?
C12 C13 H13 118.6 . . ?
C8 C13 H13 118.6 . . ?
C19 C14 C15 118.2(7) . . ?
C19 C14 C10 121.9(7) . . ?
C15 C14 C10 119.8(7) . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.3(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 118.5(7) . . ?
C16 C17 C20 121.0(7) . . ?
C18 C17 C20 120.5(7) . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 120.2(7) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O6 C20 O5 124.5(7) . . ?
O6 C20 C17 119.4(7) . . ?
O5 C20 C17 116.0(7) . . ?
C22 C21 C26 117.9(8) . . ?
C22 C21 C12 122.3(7) . . ?
C26 C21 C12 119.8(7) . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 123.9(9) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C25 C24 C23 115.1(8) . . ?
C25 C24 C27 121.6(7) . . ?
C23 C24 C27 123.3(7) . . ?
C24 C25 C26 122.0(8) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 120.4(8) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O3 C27 O4 122.8(7) . . ?
O3 C27 C24 117.8(7) . . ?
O4 C27 C24 119.3(6) . . ?
O7 C28 O8 122.6(7) . . ?
O7 C28 C29 118.8(6) . . ?
O8 C28 C29 118.5(6) . . ?
C30 C29 C34 119.1(7) . . ?
C30 C29 C28 119.9(7) . . ?
C34 C29 C28 120.9(7) . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.7(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 118.1(7) . . ?
C33 C32 C35 122.0(7) . . ?
C31 C32 C35 119.9(7) . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 119.8(7) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C40 C35 C36 118.3(7) . . ?
C40 C35 C32 121.3(7) . . ?
C36 C35 C32 120.3(7) . . ?
C37 C36 C35 121.7(7) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 117.6(7) . . ?
C36 C37 C41 119.7(7) . . ?
C38 C37 C41 122.8(7) . . ?
C39 C38 C37 121.4(7) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.0(7) . . ?
C40 C39 C48 119.9(7) . . ?
C38 C39 C48 121.0(7) . . ?
C39 C40 C35 121.9(7) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C42 C41 C46 117.0(7) . . ?
C42 C41 C37 121.0(7) . . ?
C46 C41 C37 122.0(7) . . ?
C43 C42 C41 121.7(8) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.8(8) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 117.5(7) . . ?
C45 C44 C47 123.4(7) . . ?
C43 C44 C47 119.0(7) . . ?
C46 C45 C44 123.1(7) . . ?
C46 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C45 C46 C41 119.6(8) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
O12 C47 O11 124.4(7) . . ?
O12 C47 C44 120.0(7) . . ?
O11 C47 C44 115.6(7) . . ?
O12 C47 Ba1 61.9(4) . 4_644 ?
O11 C47 Ba1 69.1(4) . 4_644 ?
C44 C47 Ba1 149.7(5) . 4_644 ?
C53 C48 C49 118.3(7) . . ?
C53 C48 C39 119.2(7) . . ?
C49 C48 C39 122.5(7) . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.9(7) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.8(7) . . ?
C50 C51 C54 123.1(7) . . ?
C52 C51 C54 117.0(7) . . ?
C53 C52 C51 119.1(7) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C48 C53 C52 121.9(7) . . ?
C48 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
O10 C54 O9 123.8(7) . . ?
O10 C54 C51 119.0(7) . . ?
O9 C54 C51 117.2(6) . . ?
O10 C54 Ba3 68.6(4) . 1_545 ?
O9 C54 Ba3 55.3(4) . 1_545 ?
C51 C54 Ba3 172.2(5) . 1_545 ?
O14 C55 N1 127.8(12) . . ?
O14 C55 C58 123.3(12) . . ?
N1 C55 C58 108.7(10) . . ?
N1 C56 C57 101.5(9) . . ?
N1 C56 H56A 111.5 . . ?
C57 C56 H56A 111.5 . . ?
N1 C56 H56B 111.5 . . ?
C57 C56 H56B 111.5 . . ?
H56A C56 H56B 109.3 . . ?
C58 C57 C56 106.8(11) . . ?
C58 C57 H57A 110.4 . . ?
C56 C57 H57A 110.4 . . ?
C58 C57 H57B 110.4 . . ?
C56 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C55 C58 C57 108.1(12) . . ?
C55 C58 H58A 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C55 C58 H58B 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
N1 C59 H59A 109.5 . . ?
N1 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N1 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O13 C60 N2 133.1(19) . . ?
O13 C60 C61 122.0(15) . . ?
N2 C60 C61 104.2(16) . . ?
C62 C61 C60 100.2(15) . . ?
C62 C61 H61A 111.7 . . ?
C60 C61 H61A 111.7 . . ?
C62 C61 H61B 111.7 . . ?
C60 C61 H61B 111.7 . . ?
H61A C61 H61B 109.5 . . ?
C61 C62 C63 112(2) . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C63 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
N2 C63 C62 93.8(18) . . ?
N2 C63 H63A 113.0 . . ?
C62 C63 H63A 113.0 . . ?
N2 C63 H63B 113.0 . . ?
C62 C63 H63B 113.0 . . ?
H63A C63 H63B 110.4 . . ?
C60 N2 C63 126(2) . . ?
C60 N2 C64 111.9(18) . . ?
C63 N2 C64 120.5(19) . . ?
N2 C64 H64A 109.5 . . ?
N2 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N2 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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
Ba2 O11 2.626(5) 1_556 ?
Ba2 O5 2.686(6) 2_565 ?
Ba2 O15 2.738(8) . ?
Ba2 O9 2.756(5) 2 ?
Ba2 O2 2.807(5) 1_545 ?
Ba2 O1 2.848(5) 1_545 ?
Ba2 O4 2.868(6) . ?
Ba2 O3 2.967(6) . ?
Ba2 C1 3.212(7) 1_545 ?
Ba2 Ba1 4.1450(8) 4_645 ?
Ba2 Ba3 4.2333(8) 2_565 ?
Ba1 O10 2.692(6) 1_565 ?
Ba1 O1 2.701(5) 4_645 ?
Ba1 O4 2.705(5) 4_655 ?
Ba1 O13 2.720(7) . ?
Ba1 O8 2.740(5) . ?
Ba1 O14 2.790(7) . ?
Ba1 O12 2.790(6) 4_654 ?
Ba1 O11 2.947(5) 4_654 ?
Ba1 C47 3.149(8) 4_654 ?
Ba1 Ba2 4.1451(8) 4_655 ?
Ba1 Ba3 4.2251(11) . ?
Ba3 O3 2.715(6) 2_564 ?
Ba3 O16 2.740(10) . ?
Ba3 O9 2.745(5) 1_565 ?
Ba3 O7 2.761(5) . ?
Ba3 O5 2.818(6) . ?
Ba3 O14 2.838(7) . ?
Ba3 O6 2.839(6) . ?
Ba3 O8 2.850(5) . ?
Ba3 O10 3.038(6) 1_565 ?
Ba3 C54 3.263(7) 1_565 ?
Ba3 Ba2 4.2333(8) 2_564 ?
O1 C1 1.276(9) . ?
O1 Ba1 2.701(5) 4_655 ?
O1 Ba2 2.848(5) 1_565 ?
O2 C1 1.260(9) . ?
O2 Ba2 2.807(5) 1_565 ?
O3 C27 1.244(9) . ?
O3 Ba3 2.714(6) 2_565 ?
O4 C27 1.253(9) . ?
O4 Ba1 2.704(5) 4_645 ?
O5 C20 1.243(9) . ?
O5 Ba2 2.686(6) 2_564 ?
O6 C20 1.221(10) . ?
O7 C28 1.253(9) . ?
O8 C28 1.272(9) . ?
O9 C54 1.280(9) . ?
O9 Ba3 2.745(5) 1_545 ?
O9 Ba2 2.756(5) 2_554 ?
O10 C54 1.243(9) . ?
O10 Ba1 2.692(6) 1_545 ?
O10 Ba3 3.038(6) 1_545 ?
O11 C47 1.285(9) . ?
O11 Ba2 2.626(5) 1_554 ?
O11 Ba1 2.947(5) 4_644 ?
O12 C47 1.227(10) . ?
O12 Ba1 2.790(6) 4_644 ?
O13 C60 1.241(17) . ?
O14 C55 1.230(13) . ?
O15 H15A 0.8200 . ?
O15 H15B 0.8201 . ?
O16 H16A 0.8200 . ?
O16 H16B 0.8200 . ?
N1 C55 1.373(15) . ?
N1 C56 1.482(14) . ?
N1 C59 1.498(16) . ?
C1 C2 1.490(10) . ?
C1 Ba2 3.212(7) 1_565 ?
C2 C7 1.383(11) . ?
C2 C3 1.398(11) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(12) . ?
C5 C8 1.492(10) . ?
C6 C7 1.393(12) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.384(11) . ?
C8 C13 1.419(11) . ?
C9 C10 1.390(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(10) . ?
C10 C14 1.482(9) . ?
C11 C12 1.414(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(11) . ?
C12 C21 1.483(11) . ?
C13 H13 0.9500 . ?
C14 C19 1.396(10) . ?
C14 C15 1.409(11) . ?
C15 C16 1.376(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(11) . ?
C17 C20 1.531(10) . ?
C18 C19 1.386(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.357(12) . ?
C21 C26 1.383(12) . ?
C22 C23 1.358(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(12) . ?
C24 C27 1.485(10) . ?
C25 C26 1.394(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.505(10) . ?
C29 C30 1.377(11) . ?
C29 C34 1.379(10) . ?
C30 C31 1.372(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(11) . ?
C32 C35 1.484(10) . ?
C33 C34 1.404(10) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.396(10) . ?
C35 C36 1.409(11) . ?
C36 C37 1.392(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(11) . ?
C37 C41 1.467(11) . ?
C38 C39 1.403(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(11) . ?
C39 C48 1.483(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(12) . ?
C41 C46 1.427(11) . ?
C42 C43 1.379(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(11) . ?
C44 C47 1.508(11) . ?
C45 C46 1.358(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 Ba1 3.149(8) 4_644 ?
C48 C53 1.372(11) . ?
C48 C49 1.421(11) . ?
C49 C50 1.393(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.416(10) . ?
C51 C54 1.522(10) . ?
C52 C53 1.386(10) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 Ba3 3.263(7) 1_545 ?
C55 C58 1.472(19) . ?
C56 C57 1.590(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.477(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N2 1.24(2) . ?
C60 C61 1.54(2) . ?
C61 C62 1.49(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.55(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 N2 1.41(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N2 C64 1.60(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
C57 H57B O12 0.99 2.65 3.530(15) 147.9 2_665
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba2 O2 C1 O1 10.6(8) 1_565 . . . ?
Ba2 O2 C1 C2 -167.6(6) 1_565 . . . ?
Ba1 O1 C1 O2 95.4(9) 4_655 . . . ?
Ba2 O1 C1 O2 -10.4(8) 1_565 . . . ?
Ba1 O1 C1 C2 -86.3(9) 4_655 . . . ?
Ba2 O1 C1 C2 167.8(6) 1_565 . . . ?
Ba1 O1 C1 Ba2 105.9(6) 4_655 . . 1_565 ?
O2 C1 C2 C7 -11.7(11) . . . . ?
O1 C1 C2 C7 170.0(8) . . . . ?
Ba2 C1 C2 C7 -96(3) 1_565 . . . ?
O2 C1 C2 C3 166.0(7) . . . . ?
O1 C1 C2 C3 -12.3(11) . . . . ?
Ba2 C1 C2 C3 82(3) 1_565 . . . ?
C7 C2 C3 C4 -1.9(12) . . . . ?
C1 C2 C3 C4 -179.6(7) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C3 C4 C5 C6 0.8(12) . . . . ?
C3 C4 C5 C8 -175.6(7) . . . . ?
C4 C5 C6 C7 -1.0(13) . . . . ?
C8 C5 C6 C7 175.5(8) . . . . ?
C3 C2 C7 C6 1.7(13) . . . . ?
C1 C2 C7 C6 179.5(8) . . . . ?
C5 C6 C7 C2 -0.3(14) . . . . ?
C4 C5 C8 C9 28.1(11) . . . . ?
C6 C5 C8 C9 -148.2(8) . . . . ?
C4 C5 C8 C13 -155.0(8) . . . . ?
C6 C5 C8 C13 28.8(12) . . . . ?
C13 C8 C9 C10 -1.7(12) . . . . ?
C5 C8 C9 C10 175.3(7) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C8 C9 C10 C14 178.5(7) . . . . ?
C9 C10 C11 C12 -0.5(11) . . . . ?
C14 C10 C11 C12 -178.7(7) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C10 C11 C12 C21 -177.2(7) . . . . ?
C11 C12 C13 C8 -3.6(12) . . . . ?
C21 C12 C13 C8 175.7(8) . . . . ?
C9 C8 C13 C12 3.4(11) . . . . ?
C5 C8 C13 C12 -173.6(8) . . . . ?
C9 C10 C14 C19 150.7(7) . . . . ?
C11 C10 C14 C19 -31.2(11) . . . . ?
C9 C10 C14 C15 -28.6(11) . . . . ?
C11 C10 C14 C15 149.6(8) . . . . ?
C19 C14 C15 C16 1.6(12) . . . . ?
C10 C14 C15 C16 -179.1(8) . . . . ?
C14 C15 C16 C17 0.4(14) . . . . ?
C15 C16 C17 C18 -2.5(13) . . . . ?
C15 C16 C17 C20 175.4(8) . . . . ?
C16 C17 C18 C19 2.7(12) . . . . ?
C20 C17 C18 C19 -175.3(7) . . . . ?
C17 C18 C19 C14 -0.7(12) . . . . ?
C15 C14 C19 C18 -1.4(12) . . . . ?
C10 C14 C19 C18 179.3(7) . . . . ?
Ba3 O6 C20 O5 -8.6(9) . . . . ?
Ba3 O6 C20 C17 174.8(7) . . . . ?
Ba2 O5 C20 O6 143.6(12) 2_564 . . . ?
Ba3 O5 C20 O6 8.7(9) . . . . ?
Ba2 O5 C20 C17 -39.8(19) 2_564 . . . ?
Ba3 O5 C20 C17 -174.7(6) . . . . ?
C16 C17 C20 O6 170.3(8) . . . . ?
C18 C17 C20 O6 -11.8(12) . . . . ?
C16 C17 C20 O5 -6.6(12) . . . . ?
C18 C17 C20 O5 171.3(8) . . . . ?
C13 C12 C21 C22 40.3(13) . . . . ?
C11 C12 C21 C22 -140.4(9) . . . . ?
C13 C12 C21 C26 -138.3(9) . . . . ?
C11 C12 C21 C26 41.0(12) . . . . ?
C26 C21 C22 C23 -1.2(14) . . . . ?
C12 C21 C22 C23 -179.8(9) . . . . ?
C21 C22 C23 C24 3.6(17) . . . . ?
C22 C23 C24 C25 -4.2(15) . . . . ?
C22 C23 C24 C27 177.6(9) . . . . ?
C23 C24 C25 C26 2.7(15) . . . . ?
C27 C24 C25 C26 -179.0(9) . . . . ?
C22 C21 C26 C25 -0.2(15) . . . . ?
C12 C21 C26 C25 178.5(9) . . . . ?
C24 C25 C26 C21 -0.7(17) . . . . ?
Ba3 O3 C27 O4 -134(3) 2_565 . . . ?
Ba2 O3 C27 O4 13.6(8) . . . . ?
Ba3 O3 C27 C24 49(3) 2_565 . . . ?
Ba2 O3 C27 C24 -163.1(6) . . . . ?
Ba1 O4 C27 O3 -155.1(13) 4_645 . . . ?
Ba2 O4 C27 O3 -14.2(9) . . . . ?
Ba1 O4 C27 C24 22(2) 4_645 . . . ?
Ba2 O4 C27 C24 162.5(6) . . . . ?
C25 C24 C27 O3 165.4(9) . . . . ?
C23 C24 C27 O3 -16.5(12) . . . . ?
C25 C24 C27 O4 -11.5(13) . . . . ?
C23 C24 C27 O4 166.6(8) . . . . ?
Ba3 O7 C28 O8 15.5(8) . . . . ?
Ba3 O7 C28 C29 -163.8(5) . . . . ?
Ba1 O8 C28 O7 119.9(18) . . . . ?
Ba3 O8 C28 O7 -14.9(8) . . . . ?
Ba1 O8 C28 C29 -61(2) . . . . ?
Ba3 O8 C28 C29 164.4(6) . . . . ?
O7 C28 C29 C30 -175.2(7) . . . . ?
O8 C28 C29 C30 5.5(10) . . . . ?
O7 C28 C29 C34 8.6(10) . . . . ?
O8 C28 C29 C34 -170.7(7) . . . . ?
C34 C29 C30 C31 -0.2(12) . . . . ?
C28 C29 C30 C31 -176.4(7) . . . . ?
C29 C30 C31 C32 1.6(12) . . . . ?
C30 C31 C32 C33 -1.9(11) . . . . ?
C30 C31 C32 C35 177.6(7) . . . . ?
C31 C32 C33 C34 0.8(11) . . . . ?
C35 C32 C33 C34 -178.6(7) . . . . ?
C30 C29 C34 C33 -1.0(11) . . . . ?
C28 C29 C34 C33 175.3(6) . . . . ?
C32 C33 C34 C29 0.6(11) . . . . ?
C33 C32 C35 C40 -40.6(11) . . . . ?
C31 C32 C35 C40 140.0(8) . . . . ?
C33 C32 C35 C36 138.2(8) . . . . ?
C31 C32 C35 C36 -41.2(11) . . . . ?
C40 C35 C36 C37 -2.0(13) . . . . ?
C32 C35 C36 C37 179.2(7) . . . . ?
C35 C36 C37 C38 3.3(12) . . . . ?
C35 C36 C37 C41 -178.0(8) . . . . ?
C36 C37 C38 C39 -3.5(12) . . . . ?
C41 C37 C38 C39 177.9(8) . . . . ?
C37 C38 C39 C40 2.3(13) . . . . ?
C37 C38 C39 C48 -179.2(8) . . . . ?
C38 C39 C40 C35 -0.8(12) . . . . ?
C48 C39 C40 C35 -179.4(8) . . . . ?
C36 C35 C40 C39 0.7(12) . . . . ?
C32 C35 C40 C39 179.5(8) . . . . ?
C36 C37 C41 C42 47.4(12) . . . . ?
C38 C37 C41 C42 -134.0(9) . . . . ?
C36 C37 C41 C46 -135.3(8) . . . . ?
C38 C37 C41 C46 43.3(12) . . . . ?
C46 C41 C42 C43 2.2(13) . . . . ?
C37 C41 C42 C43 179.7(8) . . . . ?
C41 C42 C43 C44 -4.3(14) . . . . ?
C42 C43 C44 C45 5.7(12) . . . . ?
C42 C43 C44 C47 -177.0(8) . . . . ?
C43 C44 C45 C46 -5.6(12) . . . . ?
C47 C44 C45 C46 177.2(7) . . . . ?
C44 C45 C46 C41 3.7(13) . . . . ?
C42 C41 C46 C45 -1.9(12) . . . . ?
C37 C41 C46 C45 -179.3(8) . . . . ?
Ba1 O12 C47 O11 -31.4(8) 4_644 . . . ?
Ba1 O12 C47 C44 145.3(6) 4_644 . . . ?
Ba2 O11 C47 O12 -67.7(15) 1_554 . . . ?
Ba1 O11 C47 O12 29.5(8) 4_644 . . . ?
Ba2 O11 C47 C44 115.5(11) 1_554 . . . ?
Ba1 O11 C47 C44 -147.3(6) 4_644 . . . ?
Ba2 O11 C47 Ba1 -97.2(11) 1_554 . . 4_644 ?
C45 C44 C47 O12 -175.7(7) . . . . ?
C43 C44 C47 O12 7.1(11) . . . . ?
C45 C44 C47 O11 1.2(11) . . . . ?
C43 C44 C47 O11 -175.9(7) . . . . ?
C45 C44 C47 Ba1 -90.8(11) . . . 4_644 ?
C43 C44 C47 Ba1 92.0(11) . . . 4_644 ?
C40 C39 C48 C53 35.8(11) . . . . ?
C38 C39 C48 C53 -142.8(8) . . . . ?
C40 C39 C48 C49 -143.0(8) . . . . ?
C38 C39 C48 C49 38.4(12) . . . . ?
C53 C48 C49 C50 -0.8(12) . . . . ?
C39 C48 C49 C50 178.0(7) . . . . ?
C48 C49 C50 C51 1.4(13) . . . . ?
C49 C50 C51 C52 -1.1(12) . . . . ?
C49 C50 C51 C54 -177.8(7) . . . . ?
C50 C51 C52 C53 0.1(11) . . . . ?
C54 C51 C52 C53 177.1(6) . . . . ?
C49 C48 C53 C52 -0.1(12) . . . . ?
C39 C48 C53 C52 -179.0(7) . . . . ?
C51 C52 C53 C48 0.5(11) . . . . ?
Ba1 O10 C54 O9 -102.9(18) 1_545 . . . ?
Ba3 O10 C54 O9 1.7(7) 1_545 . . . ?
Ba1 O10 C54 C51 77(2) 1_545 . . . ?
Ba3 O10 C54 C51 -178.0(6) 1_545 . . . ?
Ba1 O10 C54 Ba3 -104.6(19) 1_545 . . 1_545 ?
Ba3 O9 C54 O10 -1.9(8) 1_545 . . . ?
Ba2 O9 C54 O10 -113.4(7) 2_554 . . . ?
Ba3 O9 C54 C51 177.8(5) 1_545 . . . ?
Ba2 O9 C54 C51 66.3(8) 2_554 . . . ?
Ba2 O9 C54 Ba3 -111.4(5) 2_554 . . 1_545 ?
C50 C51 C54 O10 4.0(12) . . . . ?
C52 C51 C54 O10 -172.8(7) . . . . ?
C50 C51 C54 O9 -175.7(7) . . . . ?
C52 C51 C54 O9 7.5(10) . . . . ?
Ba1 O14 C55 N1 -123.0(13) . . . . ?
Ba3 O14 C55 N1 57.2(16) . . . . ?
Ba1 O14 C55 C58 62(2) . . . . ?
Ba3 O14 C55 C58 -117.6(12) . . . . ?
C56 N1 C55 O14 -169.6(12) . . . . ?
C59 N1 C55 O14 0(2) . . . . ?
C56 N1 C55 C58 5.8(15) . . . . ?
C59 N1 C55 C58 175.0(13) . . . . ?
C55 N1 C56 C57 -2.0(13) . . . . ?
C59 N1 C56 C57 -172.2(11) . . . . ?
N1 C56 C57 C58 -2.5(14) . . . . ?
O14 C55 C58 C57 168.4(12) . . . . ?
N1 C55 C58 C57 -7.2(16) . . . . ?
C56 C57 C58 C55 5.9(16) . . . . ?
Ba1 O13 C60 N2 173.7(15) . . . . ?
Ba1 O13 C60 C61 4(3) . . . . ?
O13 C60 C61 C62 -169.8(17) . . . . ?
N2 C60 C61 C62 18(2) . . . . ?
C60 C61 C62 C63 -13(3) . . . . ?
C61 C62 C63 N2 3(3) . . . . ?
O13 C60 N2 C63 168(2) . . . . ?
C61 C60 N2 C63 -22(3) . . . . ?
O13 C60 N2 C64 3(3) . . . . ?
C61 C60 N2 C64 173.4(16) . . . . ?
C62 C63 N2 C60 13(3) . . . . ?
C62 C63 N2 C64 177(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.226 0.118 0.784 466.7 41.2
2 0.226 0.617 0.716 466.3 40.1
3 0.274 0.382 0.216 466.5 36.8
4 0.726 0.883 0.284 466.8 37.0
