##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'Jana2006 Version : 20/10/2020'
_journal_date_recd_electronic     2021-08-12
_journal_date_accepted     2021-10-04
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2021
_journal_volume     77
_journal_issue      11
_journal_page_first               683
_journal_page_last                690
_journal_paper_category     FA
_journal_paper_doi     10.1107/S205322962101024X
_journal_coeditor_code     JX3066
_publ_contact_author_name     "Jan Fábry"
_publ_contact_author_address
;
Institute of Physics of the Czech Academy of Sciences
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_contact_author_email     fabry@fzu.cz
_publ_contact_author_fax     '(420)2 8689 0527'
_publ_contact_author_phone     '(420)2 6605 2695'
_publ_section_title
;
Low-temperature phases of dicalcium barium hexakis(propanoate)
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    "Fábry, Jan"
;
Institute of Physics of the Czech Academy of Sciences
Na Slovance 2
182 21 Praha 8
Czech Republic
;
    'Císařová, Ivana'
;
Department of Inorganic Chmeistry
Faculty of Science of the Charles University
Hlavova 2030
128 43  Praha 2
Czech Republic
;
    'Dušek, Michal'
;
Institute of Physics of the Czech Academy of Sciences
Na Slovance 2
182 21 Praha 8
Czech Republic
;
    'Eigner, Václav'
;
Institute of Physics of the Czech Academy of Sciences
Na Slovance 2
182 21 Praha 8
Czech Republic
;
_publ_section_synopsis
;
Low-temperature phases (II) and (III) of BaCa₂(C₃H₅O₂)₆ are
presented. The first-order phase transition from room-temperature phase (I) to
low-temperature phase (II) is accompanied by a rearrangement of the
carboxylate groups around Ba²⁺ with concomitant ordering of some ethyl
chains, while phase transition (II)→(III) during cooling has
second-order character because it is related just to the ordering of the ethyl
chains.
;
data_I
_database_code_depnum_ccdc_archive 'CCDC 2113763'
_chemical_name_systematic
;
Poly[hexa-μ-propanoato-bariumdicalcium]
;
_chemical_name_common
;
Dicalcium barium hexakis(propanoate)
;
_chemical_formula_moiety     'C18 H30 Ba Ca2 O12'
_chemical_formula_sum     'C18 H30 Ba Ca2 O12'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Ba Ca2 (C3 H5 O2)6]'
_chemical_formula_weight     655.9
_chemical_melting_point     ?
_chemical_compound_source     ?
_chemical_absolute_configuration     .
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_space_group_name_Hall     '-P 2ac 2n'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 x,y,z
    2 -x+1/2,-y,z+1/2
    3 -x,y+1/2,-z
    4 x+1/2,-y+1/2,-z+1/2
    5 -x,-y,-z
    6 x+1/2,y,-z+1/2
    7 x,-y+1/2,z
    8 -x+1/2,y+1/2,z+1/2
_cell_length_a     12.4158(6)
_cell_length_b     12.7108(9)
_cell_length_c     18.3698(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2899.0(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9689
_cell_measurement_theta_min     2.5485
_cell_measurement_theta_max     26.69
_cell_measurement_temperature     240
_cell_special_details     ?
loop_
    _twin_individual_id
    _twin_individual_mass_fraction_refined
    _twin_individual_twin_matrix_11
    _twin_individual_twin_matrix_12
    _twin_individual_twin_matrix_13
    _twin_individual_twin_matrix_21
    _twin_individual_twin_matrix_22
    _twin_individual_twin_matrix_23
    _twin_individual_twin_matrix_31
    _twin_individual_twin_matrix_32
    _twin_individual_twin_matrix_33
    ? ? ? ? ? ? ? ? ? ? ?
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.125
_exptl_crystal_size_mid     0.102
_exptl_crystal_size_min     0.046
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.5028
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1320
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    ? ? ? ?
_exptl_absorpt_coefficient_mu     1.772
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_absorpt_correction_T_min     0.6642
_exptl_absorpt_correction_T_max     0.7456
_exptl_special_details     ?
_diffrn_ambient_temperature     240
_diffrn_source     ?
_diffrn_source_power     ?
_diffrn_source_voltage     ?
_diffrn_source_current     ?
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     'Quazar Mo multilayer optic'
_diffrn_measurement_device_type
                                   'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_device     ?
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'CCD'
_diffrn_measurement_specimen_support     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6398
_diffrn_reflns_av_R_equivalents     0.0226
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_theta_min     2.22
_diffrn_reflns_theta_max     27.53
_diffrn_reflns_theta_full     27.53
_diffrn_measured_fraction_theta_max     1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_diffrn_radiation_probe     x-ray
_refine_special_details
;
There have been excluded 12 diffractions for
which |Iobs-Icalc|>10σ(Iobs):
4 2 0,
3 2 1,
1 2 2,
3 0 3,
3 4 3,
6 1 5,
2 3 6,
4 3 7,
7 2 9,
4 5 9,
5 5 10,
7 2 11
;
_reflns_number_total     3460
_reflns_number_gt     2926
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0525
_refine_ls_R_factor_gt     0.0383
_refine_ls_wR_factor_gt     0.0748
_refine_ls_wR_factor_ref     0.0772
_refine_ls_goodness_of_fit_ref     2.22
_refine_ls_goodness_of_fit_gt     2.35
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_gt     ?
_refine_ls_number_reflns     3460
_refine_ls_number_parameters     207
_refine_ls_number_restraints     10
_refine_ls_number_constraints     102
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(I)+0.0004I²)'
_refine_ls_shift/su_max     0.0490
_refine_ls_shift/su_mean     0.0029
_refine_diff_density_max     1.08
_refine_diff_density_min     -0.79
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_computing_structure_refinement
;
JANA2006 (Petříček et al., 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
JANA2006 (Petříček et al., 2014)
;
loop_
    _restr_distance_atom_site_label_1
    _restr_distance_site_symmetry_1
    _restr_distance_atom_site_label_2
    _restr_distance_site_symmetry_2
    _restr_distance_target
    _restr_distance_target_weight_param
    C8 . C9 . 1.45 0.005
    C8 . C9a . 1.45 0.005
    C11 . C12 . 1.45 0.005
    C2 . C3 . 1.45 0.005
    C5 . C6 . 1.45 0.005
    C12 . H1c12 . 0.97 0.001
    C12 . H2c12 . 0.97 0.001
loop_
    _restr_angle_atom_site_label_1
    _restr_angle_site_symmetry_1
    _restr_angle_atom_site_label_2
    _restr_angle_site_symmetry_2
    _restr_angle_atom_site_label_3
    _restr_angle_site_symmetry_3
    _restr_angle_target
    _restr_angle_target_weight_param
    H1c12 . C12 . H2c12 . 109.47 0.001
    C11 . C12 . H1c12 . 109.47 0.001
    C11 . C12 . H2c12 . 109.47 0.001
loop_
    _restr_torsion_atom_site_label_1
    _restr_torsion_site_symmetry_1
    _restr_torsion_atom_site_label_2
    _restr_torsion_site_symmetry_2
    _restr_torsion_atom_site_label_3
    _restr_torsion_site_symmetry_3
    _restr_torsion_atom_site_label_4
    _restr_torsion_site_symmetry_4
    _restr_torsion_angle_target
    _restr_torsion_weight_param
    ? ? ? ? ? ? ? ? ? ?
loop_
    _restr_equal_distance_atom_site_label_1
    _restr_equal_distance_site_symmetry_1
    _restr_equal_distance_atom_site_label_2
    _restr_equal_distance_site_symmetry_2
    _restr_equal_distance_class_class_id
    _restr_equal_distance_class_target_weight_param
    ? ? ? ? ? ?
loop_
    _restr_equal_angle_atom_site_label_1
    _restr_equal_angle_site_symmetry_1
    _restr_equal_angle_atom_site_label_2
    _restr_equal_angle_site_symmetry_2
    _restr_equal_angle_atom_site_label_3
    _restr_equal_angle_site_symmetry_3
    _restr_equal_angle_class_class_id
    _restr_equal_angle_class_target_weight_param
    ? ? ? ? ? ? ? ?
loop_
    _restr_equal_torsion_atom_site_label_1
    _restr_equal_torsion_site_symmetry_1
    _restr_equal_torsion_atom_site_label_2
    _restr_equal_torsion_site_symmetry_2
    _restr_equal_torsion_atom_site_label_3
    _restr_equal_torsion_site_symmetry_3
    _restr_equal_torsion_atom_site_label_4
    _restr_equal_torsion_site_symmetry_4
    _restr_equal_torsion_class_class_id
    _restr_equal_torsion_class_target_weight_param
    ? ? ? ? ? ? ? ? ? ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0.533672(17) 0.25 0.123030(11) 0.02751(8) Uani d . 1 4 . .
    Ca Ca1 0.31052(7) 0.25 0.28042(5) 0.0375(3) Uani d . 1 4 . .
    Ca Ca2 0.5 0.5 0 0.0471(3) Uani d . 1 4 . .
    O O1 0.4313(3) 0.3345(2) -0.01255(16) 0.0830(12) Uani d . 1 8 . .
    C C1 0.4171(5) 0.25 -0.0452(3) 0.069(2) Uani d . 1 4 . .
    C C2 0.3745(11) 0.2795(7) -0.1194(5) 0.121(6) Uani d . 0.5 8 . .
    H H1c2 0.297726 0.296484 -0.11569 0.1453 Uiso d . 0.5 8 . .
    H H2c2 0.412654 0.341892 -0.137187 0.1453 Uiso d . 0.5 8 . .
    C C3 0.389(2) 0.1951(10) -0.1694(6) 0.230(12) Uani d . 0.5 8 . .
    H H1c3 0.363976 0.216487 -0.217185 0.3455 Uiso d . 0.5 8 . .
    H H2c3 0.464742 0.176921 -0.171936 0.3455 Uiso d . 0.5 8 . .
    H H3c3 0.348041 0.134543 -0.153119 0.3455 Uiso d . 0.5 8 . .
    O O2 0.7395(2) 0.1337(2) 0.13653(13) 0.0634(9) Uani d . 1 8 . .
    O O3 0.64893(19) 0.0917(2) 0.03938(15) 0.0681(10) Uani d . 1 8 . .
    C C4 0.7310(3) 0.0838(3) 0.0795(2) 0.0593(13) Uani d . 1 8 . .
    C C5 0.8211(4) 0.0158(4) 0.0524(3) 0.115(2) Uani d . 1 8 . .
    H H1c5 0.791251 -0.047602 0.029706 0.1378 Uiso d . 1 8 . .
    H H2c5 0.855226 0.049406 0.010322 0.1378 Uiso d . 1 8 . .
    C C6 0.9029(5) -0.0139(5) 0.1047(4) 0.132(3) Uani d . 1 8 . .
    H H1c6 0.920365 0.046156 0.135043 0.1978 Uiso d . 1 8 . .
    H H2c6 0.876131 -0.070733 0.134901 0.1978 Uiso d . 1 8 . .
    H H3c6 0.967012 -0.036975 0.079073 0.1978 Uiso d . 1 8 . .
    O O4 0.4472(3) 0.4712(3) 0.11727(14) 0.0787(12) Uani d . 1 8 . .
    O O5 0.3690(2) 0.36883(19) 0.19529(13) 0.0624(9) Uani d . 1 8 . .
    C C7 0.3748(3) 0.4543(3) 0.1624(2) 0.0618(14) Uani d . 1 8 . .
    C C8 0.2973(7) 0.5417(6) 0.1799(4) 0.146(4) Uani d . 1 8 . .
    H H1c8 0.335783 0.598619 0.20473 0.1757 Uiso d . 0.476(15) 8 . .
    H H2c8 0.288546 0.586967 0.137143 0.1757 Uiso d . 0.476(15) 8 . .
    H H1c8a 0.22952 0.51167 0.197691 0.1757 Uiso d . 0.524(15) 8 . .
    H H2c8a 0.294908 0.552317 0.232713 0.1757 Uiso d . 0.524(15) 8 . .
    O O6 0.6325(3) 0.25 0.26112(16) 0.0614(13) Uani d . 1 4 . .
    O O7 0.4824(3) 0.25 0.3235(2) 0.0779(17) Uani d . 1 4 . .
    C C9 0.1944(13) 0.5259(19) 0.2140(15) 0.218(13) Uani d . 0.476(15) 8 . .
    H H1c9 0.147868 0.585176 0.203409 0.3273 Uiso d . 0.476(15) 8 . .
    H H2c9 0.161964 0.461849 0.195495 0.3273 Uiso d . 0.476(15) 8 . .
    H H3c9 0.204062 0.519914 0.266287 0.3273 Uiso d . 0.476(15) 8 . .
    C C9a 0.276(3) 0.6394(16) 0.1437(14) 0.252(13) Uani d . 0.524(15) 8 . .
    H H1c9a 0.203185 0.662038 0.154667 0.3775 Uiso d . 0.524(15) 8 . .
    H H2c9a 0.326667 0.692208 0.160506 0.3775 Uiso d . 0.524(15) 8 . .
    H H3c9a 0.283806 0.630066 0.091605 0.3775 Uiso d . 0.524(15) 8 . .
    C C10 0.5812(4) 0.25 0.3197(3) 0.0539(18) Uani d . 1 4 . .
    C C11 0.6422(6) 0.25 0.3900(3) 0.118(4) Uani d . 1 4 . .
    H H1c11 0.694758 0.192475 0.389795 0.1421 Uiso d . 0.5 8 . .
    H H2c11 0.694758 0.307525 0.389795 0.1421 Uiso d . 0.5 8 . .
    C C12 0.5850(7) 0.25 0.4578(3) 0.114(4) Uani d . 1 4 . .
    H H1c12 0.6361(10) 0.25 0.4978(3) 0.1703 Uiso d . 1 4 . .
    H H2c12 0.5401(7) 0.31234(14) 0.4608(4) 0.1703 Uiso d . 1 8 . .
loop_
    _jana_atom_site_ADP_C_label
    _jana_atom_site_ADP_C_type_symbol
    _jana_atom_site_ADP_C_111
    _jana_atom_site_ADP_C_112
    _jana_atom_site_ADP_C_113
    _jana_atom_site_ADP_C_122
    _jana_atom_site_ADP_C_123
    _jana_atom_site_ADP_C_133
    _jana_atom_site_ADP_C_222
    _jana_atom_site_ADP_C_223
    _jana_atom_site_ADP_C_233
    _jana_atom_site_ADP_C_333
    C9 C -0.009(7) -0.002(5) 0.034(6) 0.004(5) 0.008(4) -0.014(8) 0.003(7)
                                                                       -0.001(5)
                                                                       -0.025(7)
                                                                       0.076(16)
    C9a C 0.02(2) -0.001(15) 0.015(8) -0.018(13) 0.005(6) 0.012(4) 0.038(14)
                                                                       -0.011(6)
                                                                        0.017(4)
                                                                       -0.009(4)
loop_
    _jana_atom_site_ADP_D_label
    _jana_atom_site_ADP_D_type_symbol
    _jana_atom_site_ADP_D_1111
    _jana_atom_site_ADP_D_1112
    _jana_atom_site_ADP_D_1113
    _jana_atom_site_ADP_D_1122
    _jana_atom_site_ADP_D_1123
    _jana_atom_site_ADP_D_1133
    _jana_atom_site_ADP_D_1222
    _jana_atom_site_ADP_D_1223
    _jana_atom_site_ADP_D_1233
    _jana_atom_site_ADP_D_1333
    _jana_atom_site_ADP_D_2222
    _jana_atom_site_ADP_D_2223
    _jana_atom_site_ADP_D_2233
    _jana_atom_site_ADP_D_2333
    _jana_atom_site_ADP_D_3333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_E_label
    _jana_atom_site_ADP_E_type_symbol
    _jana_atom_site_ADP_E_11111
    _jana_atom_site_ADP_E_11112
    _jana_atom_site_ADP_E_11113
    _jana_atom_site_ADP_E_11122
    _jana_atom_site_ADP_E_11123
    _jana_atom_site_ADP_E_11133
    _jana_atom_site_ADP_E_11222
    _jana_atom_site_ADP_E_11223
    _jana_atom_site_ADP_E_11233
    _jana_atom_site_ADP_E_11333
    _jana_atom_site_ADP_E_12222
    _jana_atom_site_ADP_E_12223
    _jana_atom_site_ADP_E_12233
    _jana_atom_site_ADP_E_12333
    _jana_atom_site_ADP_E_13333
    _jana_atom_site_ADP_E_22222
    _jana_atom_site_ADP_E_22223
    _jana_atom_site_ADP_E_22233
    _jana_atom_site_ADP_E_22333
    _jana_atom_site_ADP_E_23333
    _jana_atom_site_ADP_E_33333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_F_label
    _jana_atom_site_ADP_F_type_symbol
    _jana_atom_site_ADP_F_111111
    _jana_atom_site_ADP_F_111112
    _jana_atom_site_ADP_F_111113
    _jana_atom_site_ADP_F_111122
    _jana_atom_site_ADP_F_111123
    _jana_atom_site_ADP_F_111133
    _jana_atom_site_ADP_F_111222
    _jana_atom_site_ADP_F_111223
    _jana_atom_site_ADP_F_111233
    _jana_atom_site_ADP_F_111333
    _jana_atom_site_ADP_F_112222
    _jana_atom_site_ADP_F_112223
    _jana_atom_site_ADP_F_112233
    _jana_atom_site_ADP_F_112333
    _jana_atom_site_ADP_F_113333
    _jana_atom_site_ADP_F_122222
    _jana_atom_site_ADP_F_122223
    _jana_atom_site_ADP_F_122233
    _jana_atom_site_ADP_F_122333
    _jana_atom_site_ADP_F_123333
    _jana_atom_site_ADP_F_133333
    _jana_atom_site_ADP_F_222222
    _jana_atom_site_ADP_F_222223
    _jana_atom_site_ADP_F_222233
    _jana_atom_site_ADP_F_222333
    _jana_atom_site_ADP_F_223333
    _jana_atom_site_ADP_F_233333
    _jana_atom_site_ADP_F_333333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ba1 O1 . . 2.996(3) ?
    Ba1 O1 . 7_555 2.996(3) ?
    Ba1 O2 . . 2.963(3) ?
    Ba1 O2 . 7_555 2.963(3) ?
    Ba1 O3 . . 2.908(3) ?
    Ba1 O3 . 7_555 2.908(3) ?
    Ba1 O4 . . 3.011(3) ?
    Ba1 O4 . 7_555 3.011(3) ?
    Ba1 O5 . . 2.868(3) ?
    Ba1 O5 . 7_555 2.868(3) ?
    Ba1 O6 . . 2.818(3) ?
    Ba1 O7 . . 3.736(4) ?
    Ca1 O2 . 4_455 2.300(3) ?
    Ca1 O2 . 6_455 2.300(3) ?
    Ca1 O5 . . 2.292(3) ?
    Ca1 O5 . 7_555 2.292(3) ?
    Ca1 O6 . 4_455 2.338(3) ?
    Ca1 O7 . . 2.276(4) ?
    Ca2 O1 . . 2.281(3) ?
    Ca2 O1 . 5_665 2.281(3) ?
    Ca2 O3 . 3_655 2.302(2) ?
    Ca2 O3 . 7_555 2.302(2) ?
    Ca2 O4 . . 2.281(3) ?
    Ca2 O4 . 5_665 2.281(3) ?
    Ca1 O2 . 4_455 2.299(3) ?
    Ca1 O2 . 6_455 2.299(3) ?
    Ca1 O5 . . 2.295(3) ?
    Ca1 O5 . 7_555 2.295(3) ?
    Ca1 O6 . 4_455 2.336(3) ?
    Ca1 O7 . . 2.275(4) ?
    Ca2 O1 . . 2.278(3) ?
    Ca2 O1 . 5_665 2.278(3) ?
    Ca2 O3 . 3_655 2.301(3) ?
    Ca2 O3 . 7_555 2.301(3) ?
    Ca2 O4 . . 2.284(3) ?
    Ca2 O4 . 5_665 2.284(3) ?
    O1 C1 . . 1.244(4) ?
    C1 C2 . . 1.508(11) ?
    C1 C2 . 7_555 1.508(11) ?
    C2 C2 . 7_555 0.750(12) ?
    C2 H1c2 . . 0.98 ?
    C2 H2c2 . . 0.98 ?
    C2 C3 . . 1.423(15) ?
    C2 C3 . 7_555 0.990(15) ?
    C3 C3 . 7_555 1.394(17) ?
    C3 H1c3 . . 0.97 ?
    C3 H2c3 . . 0.97 ?
    C3 H3c3 . . 0.97 ?
    O2 C4 . . 1.230(5) ?
    O3 C4 . . 1.262(4) ?
    C4 C5 . . 1.498(6) ?
    C5 H1c5 . . 0.98 ?
    C5 H2c5 . . 0.98 ?
    C5 C6 . . 1.447(8) ?
    C6 H1c6 . . 0.97 ?
    C6 H2c6 . . 0.97 ?
    C6 H3c6 . . 0.97 ?
    O4 C7 . . 1.241(5) ?
    O5 C7 . . 1.245(5) ?
    C7 C8 . . 1.504(9) ?
    C8 H1c8 . . 0.98 ?
    C8 H2c8 . . 0.98 ?
    C8 H1c8a . . 0.98 ?
    C8 H2c8a . . 0.98 ?
    C8 C9 . . 1.44(2) ?
    C8 C9a . . 1.43(2) ?
    O6 C10 . . 1.250(6) ?
    O7 C10 . . 1.228(6) ?
    C9 H1c9 . . 0.97 ?
    C9 H2c9 . . 0.97 ?
    C9 H3c9 . . 0.97 ?
    C9a H1c9a . . 0.97 ?
    C9a H2c9a . . 0.97 ?
    C9a H3c9a . . 0.97 ?
    C10 C11 . . 1.498(7) ?
    C11 H1c11 . . 0.98 ?
    C11 H1c11 . 7_555 0.98 ?
    C11 C12 . . 1.434(8) ?
    C12 H1c12 . . 0.970(12) ?
    C12 H2c12 . . 0.970(7) ?
    C12 H2c12 . 7_555 0.970(7) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ba1 O1 . . 7_555 42.04(8) ?
    O1 Ba1 O2 . . . 127.92(8) ?
    O1 Ba1 O2 . . 7_555 104.87(8) ?
    O1 Ba1 O3 . . . 91.01(8) ?
    O1 Ba1 O3 . . 7_555 61.40(8) ?
    O1 Ba1 O4 . . . 58.98(7) ?
    O1 Ba1 O4 . . 7_555 98.88(8) ?
    O1 Ba1 O5 . . . 83.88(8) ?
    O1 Ba1 O5 . . 7_555 105.74(8) ?
    O1 Ba1 O6 . . . 158.95(5) ?
    O1 Ba1 O7 . . . 138.34(7) ?
    O1 Ba1 O2 7_555 . . 104.87(8) ?
    O1 Ba1 O2 7_555 . 7_555 127.92(8) ?
    O1 Ba1 O3 7_555 . . 61.40(8) ?
    O1 Ba1 O3 7_555 . 7_555 91.01(8) ?
    O1 Ba1 O4 7_555 . . 98.88(8) ?
    O1 Ba1 O4 7_555 . 7_555 58.98(7) ?
    O1 Ba1 O5 7_555 . . 105.74(8) ?
    O1 Ba1 O5 7_555 . 7_555 83.88(8) ?
    O1 Ba1 O6 7_555 . . 158.95(5) ?
    O1 Ba1 O7 7_555 . . 138.34(7) ?
    O2 Ba1 O2 . . 7_555 59.86(7) ?
    O2 Ba1 O3 . . . 43.50(7) ?
    O2 Ba1 O3 . . 7_555 88.00(7) ?
    O2 Ba1 O4 . . . 140.92(8) ?
    O2 Ba1 O4 . . 7_555 81.06(8) ?
    O2 Ba1 O5 . . . 147.04(7) ?
    O2 Ba1 O5 . . 7_555 108.26(7) ?
    O2 Ba1 O6 . . . 63.19(7) ?
    O2 Ba1 O7 . . . 93.69(7) ?
    O2 Ba1 O3 7_555 . . 88.00(7) ?
    O2 Ba1 O3 7_555 . 7_555 43.50(7) ?
    O2 Ba1 O4 7_555 . . 81.06(8) ?
    O2 Ba1 O4 7_555 . 7_555 140.92(8) ?
    O2 Ba1 O5 7_555 . . 108.26(7) ?
    O2 Ba1 O5 7_555 . 7_555 147.04(7) ?
    O2 Ba1 O6 7_555 . . 63.19(7) ?
    O2 Ba1 O7 7_555 . . 93.69(7) ?
    O3 Ba1 O3 . . 7_555 87.56(7) ?
    O3 Ba1 O4 . . . 143.40(7) ?
    O3 Ba1 O4 . . 7_555 60.72(8) ?
    O3 Ba1 O5 . . . 163.71(7) ?
    O3 Ba1 O5 . . 7_555 103.35(7) ?
    O3 Ba1 O6 . . . 105.15(7) ?
    O3 Ba1 O7 . . . 127.19(6) ?
    O3 Ba1 O4 7_555 . . 60.72(8) ?
    O3 Ba1 O4 7_555 . 7_555 143.40(7) ?
    O3 Ba1 O5 7_555 . . 103.35(7) ?
    O3 Ba1 O5 7_555 . 7_555 163.71(7) ?
    O3 Ba1 O6 7_555 . . 105.15(7) ?
    O3 Ba1 O7 7_555 . . 127.19(6) ?
    O4 Ba1 O4 . . 7_555 138.02(9) ?
    O4 Ba1 O5 . . . 43.14(8) ?
    O4 Ba1 O5 . . 7_555 104.71(8) ?
    O4 Ba1 O6 . . . 100.77(6) ?
    O4 Ba1 O7 . . . 88.51(5) ?
    O4 Ba1 O5 7_555 . . 104.71(8) ?
    O4 Ba1 O5 7_555 . 7_555 43.14(8) ?
    O4 Ba1 O6 7_555 . . 100.77(6) ?
    O4 Ba1 O7 7_555 . . 88.51(5) ?
    O5 Ba1 O5 . . 7_555 63.57(7) ?
    O5 Ba1 O6 . . . 83.90(7) ?
    O5 Ba1 O7 . . . 54.72(6) ?
    O5 Ba1 O6 7_555 . . 83.90(7) ?
    O5 Ba1 O7 7_555 . . 54.72(6) ?
    O6 Ba1 O7 . . . 35.62(8) ?
    O2 Ca1 O2 4_455 . 6_455 79.99(9) ?
    O2 Ca1 O5 4_455 . . 98.65(9) ?
    O2 Ca1 O5 4_455 . 7_555 175.94(10) ?
    O2 Ca1 O6 4_455 . 4_455 81.61(9) ?
    O2 Ca1 O7 4_455 . . 97.41(11) ?
    O2 Ca1 O5 6_455 . . 175.94(10) ?
    O2 Ca1 O5 6_455 . 7_555 98.65(9) ?
    O2 Ca1 O6 6_455 . 4_455 81.61(9) ?
    O2 Ca1 O7 6_455 . . 97.41(11) ?
    O5 Ca1 O5 . . 7_555 82.44(9) ?
    O5 Ca1 O6 . . 4_455 94.41(9) ?
    O5 Ca1 O7 . . . 86.55(11) ?
    O5 Ca1 O6 7_555 . 4_455 94.41(9) ?
    O5 Ca1 O7 7_555 . . 86.55(11) ?
    O6 Ca1 O7 4_455 . . 178.72(14) ?
    O1 Ca2 O1 . . 5_665 180 ?
    O1 Ca2 O3 . . 3_655 97.74(10) ?
    O1 Ca2 O3 . . 7_555 82.26(10) ?
    O1 Ca2 O4 . . . 80.79(11) ?
    O1 Ca2 O4 . . 5_665 99.21(11) ?
    O1 Ca2 O3 5_665 . 3_655 82.26(10) ?
    O1 Ca2 O3 5_665 . 7_555 97.74(10) ?
    O1 Ca2 O4 5_665 . . 99.21(11) ?
    O1 Ca2 O4 5_665 . 5_665 80.79(11) ?
    O3 Ca2 O3 3_655 . 7_555 180 ?
    O3 Ca2 O4 3_655 . . 98.47(11) ?
    O3 Ca2 O4 3_655 . 5_665 81.53(11) ?
    O3 Ca2 O4 7_555 . . 81.53(11) ?
    O3 Ca2 O4 7_555 . 5_665 98.47(11) ?
    O4 Ca2 O4 . . 5_665 180 ?
    O1 C1 O1 . . 7_555 119.6(5) ?
    O1 C1 C2 . . . 105.7(4) ?
    C1 C2 H1c2 . . . 109.47 ?
    C1 C2 H2c2 . . . 109.47 ?
    C1 C2 C3 . . . 110.6(9) ?
    H1c2 C2 H2c2 . . . 108.34 ?
    H1c2 C2 C3 . . . 109.47 ?
    H2c2 C2 C3 . . . 109.47 ?
    C2 C3 H1c3 . . . 109.47 ?
    C2 C3 H2c3 . . . 109.47 ?
    C2 C3 H3c3 . . . 109.47 ?
    H1c3 C3 H2c3 . . . 109.47 ?
    H1c3 C3 H3c3 . . . 109.47 ?
    H1c3 C3 H2c3 7_555 . . 111.16 ?
    H1c3 C3 H3c3 7_555 . . 133.26 ?
    H2c3 C3 H3c3 . . . 109.47 ?
    O2 C4 O3 . . . 121.7(3) ?
    O2 C4 C5 . . . 121.1(3) ?
    O3 C4 C5 . . . 117.1(4) ?
    C4 C5 H1c5 . . . 109.47 ?
    C4 C5 H2c5 . . . 109.47 ?
    C4 C5 C6 . . . 117.0(5) ?
    H1c5 C5 H2c5 . . . 100.72 ?
    H1c5 C5 C6 . . . 109.47 ?
    H2c5 C5 C6 . . . 109.47 ?
    C5 C6 H1c6 . . . 109.47 ?
    C5 C6 H2c6 . . . 109.47 ?
    C5 C6 H3c6 . . . 109.47 ?
    H1c6 C6 H2c6 . . . 109.47 ?
    H1c6 C6 H3c6 . . . 109.47 ?
    H2c6 C6 H3c6 . . . 109.47 ?
    O4 C7 O5 . . . 121.1(4) ?
    O4 C7 C8 . . . 118.6(4) ?
    O5 C7 C8 . . . 120.2(4) ?
    C7 C8 H1c8 . . . 109.47 ?
    C7 C8 H2c8 . . . 109.47 ?
    C7 C8 H1c8a . . . 109.47 ?
    C7 C8 H2c8a . . . 109.47 ?
    C7 C8 C9 . . . 124.0(11) ?
    C7 C8 C9a . . . 131.2(12) ?
    H1c8 C8 H2c8 . . . 89.6 ?
    H1c8 C8 C9 . . . 109.47 ?
    H2c8 C8 C9 . . . 109.47 ?
    H1c8a C8 C9a . . . 109.47 ?
    H2c8a C8 C9a . . . 109.47 ?
    C8 C9 H1c9 . . . 109.47 ?
    C8 C9 H2c9 . . . 109.47 ?
    C8 C9 H3c9 . . . 109.47 ?
    H1c9 C9 H2c9 . . . 109.47 ?
    H1c9 C9 H3c9 . . . 109.47 ?
    H2c9 C9 H3c9 . . . 109.47 ?
    C8 C9a H1c9a . . . 109.47 ?
    C8 C9a H2c9a . . . 109.47 ?
    C8 C9a H3c9a . . . 109.47 ?
    O6 C10 O7 . . . 123.9(5) ?
    O6 C10 C11 . . . 118.9(4) ?
    O7 C10 C11 . . . 117.1(5) ?
    C10 C11 H1c11 . . . 109.47 ?
    C10 C11 H1c11 . . 7_555 109.47 ?
    C10 C11 C12 . . . 119.9(6) ?
    H1c11 C11 C12 . . . 109.47 ?
    H1c11 C11 C12 7_555 . . 109.47 ?
    C11 C12 H1c12 . . . 109.5(10) ?
    C11 C12 H2c12 . . . 109.5(6) ?
    C11 C12 H2c12 . . 7_555 109.5(6) ?
    H1c12 C12 H2c12 . . . 109.5(7) ?
    H1c12 C12 H2c12 . . 7_555 109.5(7) ?
    H2c12 C12 H2c12 . . 7_555 109.5(10) ?
    O1 C1 O1 . . 7_555 119.3(5) ?
    O1 C1 C2 . . . 105.9(4) ?
    C1 C2 H1c2 . . . 109.47 ?
    C1 C2 H2c2 . . . 109.47 ?
    C1 C2 C3 . . . 110.6(9) ?
    H1c2 C2 H2c2 . . . 108.33 ?
    H1c2 C2 C3 . . . 109.47 ?
    H2c2 C2 C3 . . . 109.47 ?
    C2 C3 H2c3 . . . 109.47 ?
    C2 C3 H3c3 . . . 109.47 ?
    H1c3 C3 H2c3 . . . 109.47 ?
    H1c3 C3 H3c3 . . . 109.47 ?
    H2c3 C3 H3c3 . . . 109.47 ?
    O2 C4 O3 . . . 121.8(4) ?
    O2 C4 C5 . . . 121.1(4) ?
    O3 C4 C5 . . . 117.0(4) ?
    C4 C5 H1c5 . . . 109.47 ?
    C4 C5 H2c5 . . . 109.47 ?
    C4 C5 C6 . . . 116.9(5) ?
    H1c5 C5 H2c5 . . . 100.81 ?
    H1c5 C5 C6 . . . 109.47 ?
    H2c5 C5 C6 . . . 109.47 ?
    C5 C6 H1c6 . . . 109.47 ?
    C5 C6 H2c6 . . . 109.47 ?
    C5 C6 H3c6 . . . 109.47 ?
    H1c6 C6 H2c6 . . . 109.47 ?
    H1c6 C6 H3c6 . . . 109.47 ?
    H2c6 C6 H3c6 . . . 109.47 ?
    O4 C7 O5 . . . 121.1(4) ?
    O4 C7 C8 . . . 117.9(5) ?
    O5 C7 C8 . . . 120.9(4) ?
    C7 C8 H1c8 . . . 109.47 ?
    C7 C8 H2c8 . . . 109.47 ?
    C7 C8 H1c8a . . . 109.47 ?
    C7 C8 H2c8a . . . 109.47 ?
    C7 C8 C9 . . . 124.8(12) ?
    C7 C8 C9a . . . 131.4(14) ?
    H1c8 C8 H2c8 . . . 88.05 ?
    H1c8 C8 C9 . . . 109.47 ?
    H1c8 C8 C9a . . . 67.89 ?
    H2c8 C8 C9 . . . 109.47 ?
    H1c8a C8 C9a . . . 109.47 ?
    H2c8a C8 C9a . . . 109.47 ?
    C9 C8 C9a . . . 99.0(18) ?
    C8 C9 H1c9 . . . 109.47 ?
    C8 C9 H2c9 . . . 109.47 ?
    C8 C9 H3c9 . . . 109.47 ?
    H1c9 C9 H2c9 . . . 109.47 ?
    H1c9 C9 H3c9 . . . 109.47 ?
    H2c9 C9 H3c9 . . . 109.47 ?
    C8 C9a H1c9a . . . 109.47 ?
    C8 C9a H2c9a . . . 109.47 ?
    C8 C9a H3c9a . . . 109.47 ?
    H1c9a C9a H2c9a . . . 109.47 ?
    H1c9a C9a H3c9a . . . 109.47 ?
    H2c9a C9a H3c9a . . . 109.47 ?
    O6 C10 O7 . . . 123.9(5) ?
    O6 C10 C11 . . . 118.8(5) ?
    O7 C10 C11 . . . 117.3(5) ?
    C10 C11 H1c11 . . . 109.47 ?
    C10 C11 H1c11 . . 7_555 109.47 ?
    C10 C11 C12 . . . 120.1(6) ?
    H1c11 C11 H1c11 . . 7_555 96.21 ?
    H1c11 C11 C12 . . . 109.47 ?
    H1c11 C11 C12 7_555 . . 109.47 ?
    C11 C12 H1c12 . . . 109.5(10) ?
    C11 C12 H2c12 . . . 109.5(6) ?
    C11 C12 H2c12 . . 7_555 109.5(6) ?
    H1c12 C12 H2c12 . . . 109.5(7) ?
    H1c12 C12 H2c12 . . 7_555 109.5(7) ?
    H2c12 C12 H2c12 . . 7_555 109.5(10) ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    ? ? ? ? ? ? ? ? ? ?
data_II
_database_code_depnum_ccdc_archive 'CCDC 2113764'
_chemical_name_systematic
;
Poly[hexakis-μ-propanoato-bariumdicalcium]
;
_chemical_name_common
;
Barium dicalcium hexakis(propanoate)
;
_chemical_formula_moiety     'Ca2 Ba C18 O12 H30'
_chemical_formula_sum     'Ca2 Ba C18 O12 H30'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Ca2 Ba (C3 H5 O2)6]'
_chemical_formula_weight     655.9
_chemical_melting_point     ?
_chemical_compound_source     ?
_chemical_absolute_configuration     ad
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 x,y,z
    2 -x+1/2,-y,z+1/2
    3 -x,y+1/2,-z+1/2
    4 x+1/2,-y+1/2,-z
_cell_length_a     12.3585(6)
_cell_length_b     12.6000(6)
_cell_length_c     18.0846(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2816.1(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9817
_cell_measurement_theta_min     2.5685
_cell_measurement_theta_max     27.525
_cell_measurement_temperature     130
_cell_special_details     ?
loop_
    _twin_individual_id
    _twin_individual_mass_fraction_refined
    _twin_individual_twin_matrix_11
    _twin_individual_twin_matrix_12
    _twin_individual_twin_matrix_13
    _twin_individual_twin_matrix_21
    _twin_individual_twin_matrix_22
    _twin_individual_twin_matrix_23
    _twin_individual_twin_matrix_31
    _twin_individual_twin_matrix_32
    _twin_individual_twin_matrix_33
    1 0.762(13) 1 0 0 0 1 0 0 0 1
    2 0.238(13) -1 0 0 0 -1 0 0 0 -1
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.125
_exptl_crystal_size_mid     0.102
_exptl_crystal_size_min     0.046
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.5471
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1320
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    ? ? ? ?
_exptl_absorpt_coefficient_mu     1.821
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_absorpt_correction_T_min     0.8090
_exptl_absorpt_correction_T_max     0.9230
_exptl_special_details     ?
_diffrn_ambient_temperature     130
_diffrn_source     ?
_diffrn_source_power     ?
_diffrn_source_voltage     ?
_diffrn_source_current     ?
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     'Quazar Mo multilayer optic'
_diffrn_measurement_device_type
                                   'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_device     ?
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'CCD'
_diffrn_measurement_specimen_support     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6473
_diffrn_reflns_av_R_equivalents     0.0
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_theta_min     2.25
_diffrn_reflns_theta_max     27.51
_diffrn_reflns_theta_full     27.51
_diffrn_measured_fraction_theta_max     1
_diffrn_measured_fraction_theta_full     1
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     6471
_reflns_number_gt     6056
_reflns_threshold_expression     'I>3σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_all     0.0314
_refine_ls_R_factor_gt     0.0277
_refine_ls_wR_factor_gt     0.0603
_refine_ls_wR_factor_ref     0.0612
_refine_ls_goodness_of_fit_ref     1.65
_refine_ls_goodness_of_fit_gt     1.69
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_gt     ?
_refine_ls_number_reflns     6471
_refine_ls_number_parameters     278
_refine_ls_number_restraints     4
_refine_ls_number_constraints     222
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(σ²(I)+0.0004I²)'
_atom_sites_solution_primary     dual
_refine_ls_shift/su_max     0.0452
_refine_ls_shift/su_mean     0.0048
_refine_diff_density_max     1.29
_refine_diff_density_min     -0.60
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
;
_refine_ls_extinction_coef       38E2(6)
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details
;  2848 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack     0.238(12)
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_computing_structure_refinement
;
JANA2006 (Petříček et al., 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
JANA2006 (Petříček et al., 2014)
;
loop_
    _restr_distance_atom_site_label_1
    _restr_distance_site_symmetry_1
    _restr_distance_atom_site_label_2
    _restr_distance_site_symmetry_2
    _restr_distance_target
    _restr_distance_target_weight_param
    C8 . C9 . 1.45 0.01
    C8 . C9a . 1.45 0.01
    C8a . C9b . 1.45 0.01
    C8a . C9c . 1.45 0.01
loop_
    _restr_angle_atom_site_label_1
    _restr_angle_site_symmetry_1
    _restr_angle_atom_site_label_2
    _restr_angle_site_symmetry_2
    _restr_angle_atom_site_label_3
    _restr_angle_site_symmetry_3
    _restr_angle_target
    _restr_angle_target_weight_param
    ? ? ? ? ? ? ? ?
loop_
    _restr_torsion_atom_site_label_1
    _restr_torsion_site_symmetry_1
    _restr_torsion_atom_site_label_2
    _restr_torsion_site_symmetry_2
    _restr_torsion_atom_site_label_3
    _restr_torsion_site_symmetry_3
    _restr_torsion_atom_site_label_4
    _restr_torsion_site_symmetry_4
    _restr_torsion_angle_target
    _restr_torsion_weight_param
    ? ? ? ? ? ? ? ? ? ?
loop_
    _restr_equal_angle_atom_site_label_1
    _restr_equal_angle_site_symmetry_1
    _restr_equal_angle_atom_site_label_2
    _restr_equal_angle_site_symmetry_2
    _restr_equal_angle_atom_site_label_3
    _restr_equal_angle_site_symmetry_3
    _restr_equal_angle_class_class_id
    _restr_equal_angle_class_target_weight_param
    ? ? ? ? ? ? ? ?
loop_
    _restr_equal_torsion_atom_site_label_1
    _restr_equal_torsion_site_symmetry_1
    _restr_equal_torsion_atom_site_label_2
    _restr_equal_torsion_site_symmetry_2
    _restr_equal_torsion_atom_site_label_3
    _restr_equal_torsion_site_symmetry_3
    _restr_equal_torsion_atom_site_label_4
    _restr_equal_torsion_site_symmetry_4
    _restr_equal_torsion_class_class_id
    _restr_equal_torsion_class_target_weight_param
    ? ? ? ? ? ? ? ? ? ?
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ba Ba1 0.533911(13) 0.236431(13) 0.372682(9) 0.01261(5) Uani d . 1 4 . .
    Ca Ca1 0.30970(5) 0.25375(6) 0.53125(3) 0.01620(18) Uani d . 1 4 . .
    Ca Ca2 0.50172(6) 0.47626(5) 0.23834(3) 0.01769(18) Uani d . 1 4 . .
    O O1 0.4161(2) 0.14073(19) 0.25201(13) 0.0237(8) Uani d . 1 4 . .
    O O1a 0.4212(2) 0.31284(19) 0.23286(13) 0.0270(8) Uani d . 1 4 . .
    C C1 0.4026(3) 0.2197(3) 0.21097(18) 0.0208(10) Uani d . 1 4 . .
    C C2 0.3590(3) 0.2019(3) 0.1339(2) 0.0380(13) Uani d . 1 4 . .
    H H1c2 0.396176 0.140435 0.111153 0.0456 Uiso d . 1 4 . .
    H H2c2 0.283777 0.17522 0.136968 0.0456 Uiso d . 1 4 . .
    C C3 0.3632(6) 0.2928(5) 0.0830(3) 0.074(2) Uani d . 1 4 . .
    H H1c3 0.330861 0.27282 0.035518 0.1103 Uiso d . 1 4 . .
    H H2c3 0.322854 0.352426 0.104254 0.1103 Uiso d . 1 4 . .
    H H3c3 0.438716 0.313848 0.075283 0.1103 Uiso d . 1 4 . .
    O O2 0.73666(19) 0.35472(19) 0.37877(15) 0.0260(8) Uani d . 1 4 . .
    O O3 0.6513(2) 0.3792(2) 0.27327(14) 0.0243(8) Uani d . 1 4 . .
    C C4 0.7317(3) 0.3949(3) 0.3157(2) 0.0214(7) Uani d . 1 4 . .
    C C5 0.8232(3) 0.4618(3) 0.2877(2) 0.0394(10) Uani d . 1 4 . .
    H H1c5 0.793809 0.524821 0.261907 0.0473 Uiso d . 1 4 . .
    H H2c5 0.861042 0.423817 0.24736 0.0473 Uiso d . 1 4 . .
    C C6 0.9044(4) 0.4968(4) 0.3450(3) 0.0470(11) Uani d . 1 4 . .
    H H1c6 0.960392 0.540241 0.321387 0.0705 Uiso d . 1 4 . .
    H H2c6 0.867725 0.538662 0.383189 0.0705 Uiso d . 1 4 . .
    H H3c6 0.937915 0.434273 0.367689 0.0705 Uiso d . 1 4 . .
    O O2a 0.7404(2) 0.1203(2) 0.38947(14) 0.0263(8) Uani d . 1 4 . .
    O O3a 0.6493(2) 0.0752(2)   0.28936(13) 0.0238(8) Uani d . 1 4 . .
    C C4a 0.7319(3) 0.0699(3) 0.3303(2) 0.0214(7) Uani d . 1 4 . .
    C C5a 0.8244(3) 0.0016(3) 0.3038(2) 0.0394(10) Uani d . 1 4 . .
    H H1c5a 0.860151 0.036345 0.261176 0.0473 Uiso d . 1 4 . .
    H H2c5a 0.795418 -0.064771 0.282149 0.0473 Uiso d . 1 4 . .
    C C6a 0.9081(3) -0.0252(4) 0.3617(3) 0.0470(11) Uani d . 1 4 . .
    H H1c6a 0.962884 -0.072173 0.340307 0.0705 Uiso d . 1 4 . .
    H H2c6a 0.942654 0.040245 0.379101 0.0705 Uiso d . 1 4 . .
    H H3c6a 0.872899 -0.060893 0.403453 0.0705 Uiso d . 1 4 . .
    O O5 0.3716(2) 0.36435(19) 0.44014(14) 0.0257(8) Uani d . 1 4 . .
    O O4 0.4639(2) 0.46270(18) 0.36264(12) 0.0237(7) Uani d . 1 4 . .
    C C7 0.3859(3) 0.4498(3) 0.40617(19) 0.0218(7) Uani d . 1 4 . .
    C C8 0.3071(4) 0.5391(4) 0.4185(3) 0.0523(12) Uani d . 1 4 . .
    H H1c8 0.337961 0.590022 0.454474 0.0627 Uiso d . 0.380(9) 4 . .
    H H2c8 0.317211 0.593694 0.379785 0.0627 Uiso d . 0.380(9) 4 . .
    H H1c8d 0.2367 0.520767 0.395777 0.0627 Uiso d . 0.620(9) 4 . .
    H H2c8d 0.276759 0.533896 0.469049 0.0627 Uiso d . 0.620(9) 4 . .
    C C9 0.1986(8) 0.5262(10) 0.4323(8) 0.053(2) Uani d . 0.380(9) 4 . .
    H H1c9 0.16089 0.593544 0.423946 0.08 Uiso d . 0.380(9) 4 . .
    H H2c9 0.169151 0.471928 0.399062 0.08 Uiso d . 0.380(9) 4 . .
    H H3c9 0.188219 0.503811 0.483723 0.08 Uiso d . 0.380(9) 4 . .
    C C9a 0.3321(9) 0.6443(6) 0.4030(6) 0.083(4) Uani d . 0.620(9) 4 . .
    H H1c9a 0.279683 0.690859 0.427505 0.124 Uiso d . 0.6201 4 . .
    H H2c9a 0.405024 0.660311 0.421099 0.124 Uiso d . 0.6201 4 . .
    H H3c9a 0.329161 0.655846 0.349451 0.124 Uiso d . 0.6201 4 . .
    O O5a 0.3651(2) 0.12375(19) 0.45065(14) 0.0252(8) Uani d . 1 4 . .
    O O4a 0.5415(2) 0.51162(18) 0.11629(12) 0.0277(7) Uani d . 1 4 . .
    C C7a 0.3785(3) 0.0334(3) 0.42329(19) 0.0218(7) Uani d . 1 4 . .
    C C8a 0.2991(4) -0.0545(4) 0.4373(3) 0.0523(12) Uani d . 1 4 . .
    H H1c8a 0.296183 -0.101885 0.393663 0.0627 Uiso d . 0.792(9) 4 . .
    H H2c8a 0.329888 -0.104958 0.473612 0.0627 Uiso d . 0.792(9) 4 . .
    H H1c8e 0.274578 -0.051649 0.489389 0.0627 Uiso d . 0.208(9) 4 . .
    H H2c8e 0.226145 -0.031982 0.420945 0.0627 Uiso d . 0.208(9) 4 . .
    C C9b 0.1897(5) -0.0262(5) 0.4594(4) 0.053(2) Uani d . 0.792(9) 4 . .
    C C9c 0.317(2) -0.1612(12) 0.4167(17) 0.083(4) Uani d . 0.208(9) 4 . .
    O O6 0.63144(17) 0.2464(2) 0.51182(11) 0.0246(7) Uani d . 1 4 . .
    O O7 0.48091(17) 0.2564(2) 0.57792(13) 0.0308(8) Uani d . 1 4 . .
    C C10 0.5809(2) 0.2513(3) 0.57297(16) 0.0209(10) Uani d . 1 4 . .
    C C11 0.6479(3) 0.2521(4) 0.64312(17) 0.0376(13) Uani d . 1 4 . .
    H H1c11 0.693372 0.187464 0.644978 0.0452 Uiso d . 1 4 . .
    H H2c11 0.702364 0.309498 0.6403 0.0452 Uiso d . 1 4 . .
    C C12 0.5855(3) 0.2621(4) 0.71359(18) 0.0399(13) Uani d . 1 4 . .
    H H1c12 0.635844 0.265553 0.755362 0.0599 Uiso d . 1 4 . .
    H H2c12 0.541644 0.326844 0.712196 0.0599 Uiso d . 1 4 . .
    H H3c12 0.538002 0.200305 0.719396 0.0599 Uiso d . 1 4 . .
    H H1c9b 0.190182 -0.00098 0.510619 0.08 Uiso d . 0.792(9) 4 . .
    H H2c9b 0.162386 0.030052 0.426938 0.08 Uiso d . 0.792(9) 4 . .
    H H3c9b 0.142745 -0.088654 0.455406 0.08 Uiso d . 0.792(9) 4 . .
    H H1c9c 0.364503 -0.163636 0.373564 0.124 Uiso d . 0.2083 4 . .
    H H2c9c 0.349993 -0.199537 0.457865 0.124 Uiso d . 0.2083 4 . .
    H H3c9c 0.247137 -0.194343 0.404227 0.124 Uiso d . 0.2083 4 . .
loop_
    _jana_atom_site_ADP_C_label
    _jana_atom_site_ADP_C_type_symbol
    _jana_atom_site_ADP_C_111
    _jana_atom_site_ADP_C_112
    _jana_atom_site_ADP_C_113
    _jana_atom_site_ADP_C_122
    _jana_atom_site_ADP_C_123
    _jana_atom_site_ADP_C_133
    _jana_atom_site_ADP_C_222
    _jana_atom_site_ADP_C_223
    _jana_atom_site_ADP_C_233
    _jana_atom_site_ADP_C_333
    ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_D_label
    _jana_atom_site_ADP_D_type_symbol
    _jana_atom_site_ADP_D_1111
    _jana_atom_site_ADP_D_1112
    _jana_atom_site_ADP_D_1113
    _jana_atom_site_ADP_D_1122
    _jana_atom_site_ADP_D_1123
    _jana_atom_site_ADP_D_1133
    _jana_atom_site_ADP_D_1222
    _jana_atom_site_ADP_D_1223
    _jana_atom_site_ADP_D_1233
    _jana_atom_site_ADP_D_1333
    _jana_atom_site_ADP_D_2222
    _jana_atom_site_ADP_D_2223
    _jana_atom_site_ADP_D_2233
    _jana_atom_site_ADP_D_2333
    _jana_atom_site_ADP_D_3333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_E_label
    _jana_atom_site_ADP_E_type_symbol
    _jana_atom_site_ADP_E_11111
    _jana_atom_site_ADP_E_11112
    _jana_atom_site_ADP_E_11113
    _jana_atom_site_ADP_E_11122
    _jana_atom_site_ADP_E_11123
    _jana_atom_site_ADP_E_11133
    _jana_atom_site_ADP_E_11222
    _jana_atom_site_ADP_E_11223
    _jana_atom_site_ADP_E_11233
    _jana_atom_site_ADP_E_11333
    _jana_atom_site_ADP_E_12222
    _jana_atom_site_ADP_E_12223
    _jana_atom_site_ADP_E_12233
    _jana_atom_site_ADP_E_12333
    _jana_atom_site_ADP_E_13333
    _jana_atom_site_ADP_E_22222
    _jana_atom_site_ADP_E_22223
    _jana_atom_site_ADP_E_22233
    _jana_atom_site_ADP_E_22333
    _jana_atom_site_ADP_E_23333
    _jana_atom_site_ADP_E_33333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _jana_atom_site_ADP_F_label
    _jana_atom_site_ADP_F_type_symbol
    _jana_atom_site_ADP_F_111111
    _jana_atom_site_ADP_F_111112
    _jana_atom_site_ADP_F_111113
    _jana_atom_site_ADP_F_111122
    _jana_atom_site_ADP_F_111123
    _jana_atom_site_ADP_F_111133
    _jana_atom_site_ADP_F_111222
    _jana_atom_site_ADP_F_111223
    _jana_atom_site_ADP_F_111233
    _jana_atom_site_ADP_F_111333
    _jana_atom_site_ADP_F_112222
    _jana_atom_site_ADP_F_112223
    _jana_atom_site_ADP_F_112233
    _jana_atom_site_ADP_F_112333
    _jana_atom_site_ADP_F_113333
    _jana_atom_site_ADP_F_122222
    _jana_atom_site_ADP_F_122223
    _jana_atom_site_ADP_F_122233
    _jana_atom_site_ADP_F_122333
    _jana_atom_site_ADP_F_123333
    _jana_atom_site_ADP_F_133333
    _jana_atom_site_ADP_F_222222
    _jana_atom_site_ADP_F_222223
    _jana_atom_site_ADP_F_222233
    _jana_atom_site_ADP_F_222333
    _jana_atom_site_ADP_F_223333
    _jana_atom_site_ADP_F_233333
    _jana_atom_site_ADP_F_333333
    ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ba1 O1 . . 2.887(2) ?
    Ba1 O1a . . 3.043(3) ?
    Ba1 O2 . . 2.918(2) ?
    Ba1 O3 . . 2.928(3) ?
    Ba1 O2a . . 2.957(2) ?
    Ba1 O3a . . 2.904(2) ?
    Ba1 O5 . . 2.848(3) ?
    Ba1 O4 . . 2.985(2) ?
    Ba1 O5a . . 2.891(3) ?
    Ba1 O4a . 3_645 2.989(2) ?
    Ba1 O6 . . 2.793(2) ?
    Ba1 O7 . . 3.777(2) ?
    Ca1 O2 . 4_456 2.309(3) ?
    Ca1 O2a . 4_456 2.304(3) ?
    Ca1 O5 . . 2.290(3) ?
    Ca1 O5a . . 2.297(3) ?
    Ca1 O6 . . 3.993(2) ?
    Ca1 O6 . 4_456 2.337(2) ?
    Ca1 O7 . . 2.278(2) ?
    Ca2 O1 . 3_655 2.314(2) ?
    Ca2 O1a . . 2.289(3) ?
    Ca2 O3 . . 2.305(3) ?
    Ca2 O3a . 3_655 2.300(3) ?
    Ca2 O4 . . 2.302(2) ?
    Ca2 O4a . . 2.305(2) ?
    O1 C1 . . 1.253(4) ?
    O1a C1 . . 1.259(4) ?
    C1 C2 . . 1.512(5) ?
    C2 C3 . . 1.470(7) ?
    O2 C4 . . 1.250(5) ?
    O3 C4 . . 1.270(4) ?
    C4 C5 . . 1.499(6) ?
    C5 C6 . . 1.509(6) ?
    O2a C4a . . 1.248(4) ?
    O3a C4a . . 1.263(4) ?
    C4a C5a . . 1.510(6) ?
    C5a C6a . . 1.511(6) ?
    O5 C7 . . 1.252(4) ?
    O4 C7 . . 1.255(4) ?
    C7 C8 . . 1.504(6) ?
    C8 C9 . . 1.374(12) ?
    C8 C9a . . 1.390(9) ?
    O5a C7a . . 1.253(4) ?
    O4a C7a . 3_655 1.251(5) ?
    C7a C8a . . 1.502(6) ?
    C8a C9b . . 1.454(8) ?
    C8a C9c . . 1.411(18) ?
    O6 C10 . . 1.271(4) ?
    O7 C10 . . 1.241(4) ?
    C10 C11 . . 1.514(4) ?
    C11 C12 . . 1.495(5) ?
    C2 H1c2 . . 0.99 ?
    C2 H2c2 . . 0.99 ?
    C3 H1c3 . . 0.98 ?
    C3 H2c3 . . 0.98 ?
    C3 H3c3 . . 0.98 ?
    C5 H1c5 . . 0.99 ?
    C5 H2c5 . . 0.99 ?
    C6 H1c6 . . 0.98 ?
    C6 H2c6 . . 0.98 ?
    C6 H3c6 . . 0.98 ?
    C5a H1c5a . . 0.99 ?
    C5a H2c5a . . 0.99 ?
    C6a H1c6a . . 0.98 ?
    C6a H2c6a . . 0.98 ?
    C6a H3c6a . . 0.98 ?
    C8 H1c8 . . 0.99 ?
    C8 H2c8 . . 0.99 ?
    C8 H1c8d . . 0.99 ?
    C8 H2c8d . . 0.99 ?
    C9 H1c9 . . 0.98 ?
    C9 H2c9 . . 0.98 ?
    C9 H3c9 . . 0.98 ?
    C9a H1c9a . . 0.98 ?
    C9a H2c9a . . 0.98 ?
    C9a H3c9a . . 0.98 ?
    C8a H1c8a . . 0.99 ?
    C8a H2c8a . . 0.99 ?
    C8a H1c8e . . 0.99 ?
    C8a H2c8e . . 0.99 ?
    C9b H1c9b . . 0.98 ?
    C9b H2c9b . . 0.98 ?
    C9b H3c9b . . 0.98 ?
    C9c H1c9c . . 0.98 ?
    C9c H2c9c . . 0.98 ?
    C9c H3c9c . . 0.98 ?
    C11 H1c11 . . 0.99 ?
    C11 H2c11 . . 0.99 ?
    C12 H1c12 . . 0.98 ?
    C12 H2c12 . . 0.98 ?
    C12 H3c12 . . 0.98 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Ba1 O1a . . . 43.39(7) ?
    O1 Ba1 O2 . . . 132.45(7) ?
    O1 Ba1 O3 . . . 92.43(7) ?
    O1 Ba1 O2a . . . 107.82(7) ?
    O1 Ba1 O3a . . . 64.10(7) ?
    O1 Ba1 O5 . . . 101.82(7) ?
    O1 Ba1 O4 . . . 101.94(6) ?
    O1 Ba1 O5a . . . 78.43(7) ?
    O1 Ba1 O4a . . 3_645 59.83(6) ?
    O1 Ba1 O6 . . . 156.54(8) ?
    O1 Ba1 O7 . . . 133.08(6) ?
    O1a Ba1 O2 . . . 105.25(7) ?
    O1a Ba1 O3 . . . 61.47(7) ?
    O1a Ba1 O2a . . . 129.56(7) ?
    O1a Ba1 O3a . . . 90.86(7) ?
    O1a Ba1 O5 . . . 81.62(7) ?
    O1a Ba1 O4 . . . 60.96(6) ?
    O1a Ba1 O5a . . . 103.31(7) ?
    O1a Ba1 O4a . . 3_645 102.27(7) ?
    O1a Ba1 O6 . . . 158.74(8) ?
    O1a Ba1 O7 . . . 135.72(6) ?
    O2 Ba1 O3 . . . 44.25(7) ?
    O2 Ba1 O2a . . . 60.52(7) ?
    O2 Ba1 O3a . . . 87.44(7) ?
    O2 Ba1 O5 . . . 107.44(7) ?
    O2 Ba1 O4 . . . 76.30(7) ?
    O2 Ba1 O5a . . . 148.47(7) ?
    O2 Ba1 O4a . . 3_645 138.54(7) ?
    O2 Ba1 O6 . . . 64.68(7) ?
    O2 Ba1 O7 . . . 94.46(6) ?
    O3 Ba1 O2a . . . 86.52(7) ?
    O3 Ba1 O3a . . . 82.40(7) ?
    O3 Ba1 O5 . . . 105.34(7) ?
    O3 Ba1 O4 . . . 61.28(7) ?
    O3 Ba1 O5a . . . 163.51(7) ?
    O3 Ba1 O4a . . 3_645 141.05(7) ?
    O3 Ba1 O6 . . . 108.17(7) ?
    O3 Ba1 O7 . . . 130.42(6) ?
    O2a Ba1 O3a . . . 44.21(7) ?
    O2a Ba1 O5 . . . 147.56(7) ?
    O2a Ba1 O4 . . . 136.80(7) ?
    O2a Ba1 O5a . . . 109.25(7) ?
    O2a Ba1 O4a . . 3_645 78.05(7) ?
    O2a Ba1 O6 . . . 63.73(7) ?
    O2a Ba1 O7 . . . 94.69(6) ?
    O3a Ba1 O5 . . . 164.62(7) ?
    O3a Ba1 O4 . . . 141.17(6) ?
    O3a Ba1 O5a . . . 105.30(7) ?
    O3a Ba1 O4a . . 3_645 61.61(7) ?
    O3a Ba1 O6 . . . 106.68(7) ?
    O3a Ba1 O7 . . . 129.91(6) ?
    O5 Ba1 O4 . . . 44.06(7) ?
    O5 Ba1 O5a . . . 63.93(7) ?
    O5 Ba1 O4a . . 3_645 106.75(7) ?
    O5 Ba1 O6 . . . 83.84(7) ?
    O5 Ba1 O7 . . . 54.50(6) ?
    O4 Ba1 O5a . . . 106.84(7) ?
    O4 Ba1 O4a . . 3_645 144.99(7) ?
    O4 Ba1 O6 . . . 97.87(7) ?
    O4 Ba1 O7 . . . 86.90(6) ?
    O5a Ba1 O4a . . 3_645 43.70(7) ?
    O5a Ba1 O6 . . . 83.92(7) ?
    O5a Ba1 O7 . . . 55.13(6) ?
    O4a Ba1 O6 3_645 . . 96.72(7) ?
    O4a Ba1 O7 3_645 . . 86.76(6) ?
    O6 Ba1 O7 . . . 35.57(5) ?
    O2 Ca1 O2a 4_456 . 4_456 79.85(9) ?
    O2 Ca1 O5 4_456 . . 176.49(9) ?
    O2 Ca1 O5a 4_456 . . 98.14(9) ?
    O2 Ca1 O6 4_456 . . 115.95(7) ?
    O2 Ca1 O6 4_456 . 4_456 82.29(9) ?
    O2 Ca1 O7 4_456 . . 96.35(9) ?
    O2a Ca1 O5 4_456 . . 98.79(9) ?
    O2a Ca1 O5a 4_456 . . 175.48(9) ?
    O2a Ca1 O6 4_456 . . 116.18(7) ?
    O2a Ca1 O6 4_456 . 4_456 81.79(9) ?
    O2a Ca1 O7 4_456 . . 96.02(9) ?
    O5 Ca1 O5a . . . 82.98(9) ?
    O5 Ca1 O6 . . . 67.56(8) ?
    O5 Ca1 O6 . . 4_456 94.32(9) ?
    O5 Ca1 O7 . . . 87.00(9) ?
    O5a Ca1 O6 . . . 68.34(8) ?
    O5a Ca1 O6 . . 4_456 93.94(9) ?
    O5a Ca1 O7 . . . 88.21(9) ?
    O6 Ca1 O6 . . 4_456 155.44(6) ?
    O6 Ca1 O7 . . . 26.88(6) ?
    O6 Ca1 O7 4_456 . . 177.59(8) ?
    O1 Ca2 O1a 3_655 . . 178.13(9) ?
    O1 Ca2 O3 3_655 . . 95.89(9) ?
    O1 Ca2 O3a 3_655 . 3_655 83.53(9) ?
    O1 Ca2 O4 3_655 . . 94.69(8) ?
    O1 Ca2 O4a 3_655 . . 78.79(8) ?
    O1a Ca2 O3 . . . 83.30(9) ?
    O1a Ca2 O3a . . 3_655 97.19(9) ?
    O1a Ca2 O4 . . . 83.53(9) ?
    O1a Ca2 O4a . . . 103.01(9) ?
    O3 Ca2 O3a . . 3_655 176.67(9) ?
    O3 Ca2 O4 . . . 81.70(9) ?
    O3 Ca2 O4a . . . 101.19(9) ?
    O3a Ca2 O4 3_655 . . 95.07(9) ?
    O3a Ca2 O4a 3_655 . . 81.93(9) ?
    O4 Ca2 O4a . . . 173.06(9) ?
    Ba1 O1 Ca2 . . 3_645 95.49(8) ?
    Ba1 O1a Ca2 . . . 92.83(8) ?
    Ba1 O3 Ca2 . . . 95.55(8) ?
    Ba1 O2a Ca1 . . 4_556 92.52(8) ?
    Ba1 O3a Ca2 . . 3_645 95.38(8) ?
    Ba1 O5 Ca1 . . . 101.48(9) ?
    Ba1 O4 Ca2 . . . 94.10(7) ?
    Ba1 O5a Ca1 . . . 100.04(9) ?
    Ba1 O4a Ca2 3_655 . . 93.03(8) ?
    Ba1 O6 Ca1 . . . 69.55(4) ?
    Ba1 O6 Ca1 . . 4_556 96.11(7) ?
    Ba1 O7 Ca1 . . . 78.23(6) ?
    O1 C1 O1a . . . 122.0(3) ?
    O1 C1 C2 . . . 118.4(3) ?
    O1a C1 C2 . . . 119.5(3) ?
    C1 C2 C3 . . . 116.7(4) ?
    O2 C4 O3 . . . 121.8(3) ?
    O2 C4 C5 . . . 119.9(3) ?
    O3 C4 C5 . . . 118.3(3) ?
    C4 C5 C6 . . . 115.8(4) ?
    O2a C4a O3a . . . 122.9(3) ?
    O2a C4a C5a . . . 120.0(3) ?
    O3a C4a C5a . . . 117.1(3) ?
    C4a C5a C6a . . . 115.1(4) ?
    O5 C7 O4 . . . 121.8(3) ?
    O5 C7 C8 . . . 118.6(4) ?
    O4 C7 C8 . . . 119.6(3) ?
    C7 C8 C9 . . . 124.8(7) ?
    C7 C8 C9a . . . 122.7(6) ?
    C9 C8 C9a . . . 111.5(8) ?
    O5a C7a O4a . . 3_645 122.0(3) ?
    O5a C7a C8a . . . 121.1(4) ?
    O4a C7a C8a 3_645 . . 116.9(3) ?
    C7a C8a C9b . . . 118.3(4) ?
    C7a C8a C9c . . . 123.9(13) ?
    C9b C8a C9c . . . 116.6(13) ?
    O6 C10 O7 . . . 123.7(3) ?
    O6 C10 C11 . . . 117.4(3) ?
    O7 C10 C11 . . . 118.9(3) ?
    C10 C11 C12 . . . 115.7(3) ?
    H1c2 C2 H2c2 . . . 101.16 ?
    H1c3 C3 H2c3 . . . 109.47 ?
    H1c3 C3 H3c3 . . . 109.47 ?
    H2c3 C3 H3c3 . . . 109.47 ?
    H1c5 C5 H2c5 . . . 102.34 ?
    H1c6 C6 H2c6 . . . 109.47 ?
    H1c6 C6 H3c6 . . . 109.47 ?
    H2c6 C6 H3c6 . . . 109.47 ?
    H1c5a C5a H2c5a . . . 103.18 ?
    H1c6a C6a H2c6a . . . 109.47 ?
    H1c6a C6a H3c6a . . . 109.47 ?
    H2c6a C6a H3c6a . . . 109.47 ?
    H1c8 C8 H2c8 . . . 88.02 ?
    H1c8d C8 H2c8d . . . 91.99 ?
    H1c9 C9 H2c9 . . . 109.47 ?
    H1c9 C9 H3c9 . . . 109.47 ?
    H2c9 C9 H3c9 . . . 109.47 ?
    H1c9a C9a H2c9a . . . 109.47 ?
    H1c9a C9a H3c9a . . . 109.47 ?
    H2c9a C9a H3c9a . . . 109.47 ?
    H1c8a C8a H2c8a . . . 98.96 ?
    H1c9b C9b H2c9b . . . 109.47 ?
    H1c9b C9b H3c9b . . . 109.47 ?
    H2c9b C9b H3c9b . . . 109.47 ?
    H1c9c C9c H2c9c . . . 109.47 ?
    H1c9c C9c H3c9c . . . 109.47 ?
    H2c9c C9c H3c9c . . . 109.47 ?
    H1c11 C11 H2c11 . . . 102.48 ?
    H1c12 C12 H2c12 . . . 109.47 ?
    H1c12 C12 H3c12 . . . 109.47 ?
    H2c12 C12 H3c12 . . . 109.47 ?
