# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ba@MOF
_database_code_depnum_ccdc_archive 'CCDC 1846740'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_Ba@MOF              
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The lattice molecules were highly disordered, not all the ones detected by TGA analysis and reported in final formula, have been  modeled, the quite large channels featured by this MOF likely account for that, thus a mismatch in given/expected molecular weight is detected.
;
_vrf_PLAT084_Ba@MOF              
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.50 Report
RESPONSE: It often happens in similar porous structures
;
_vrf_PLAT211_Ba@MOF              
;
PROBLEM: ADP of Atom Cu2       is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: Unavoidable 
;
_vrf_PLAT213_Ba@MOF              
;
PROBLEM: Atom Ni1             has ADP max/min Ratio .....        6.9 prolat
RESPONSE: Disorder of the whole net
;
_vrf_PLAT430_Ba@MOF              
;
PROBLEM: Short Inter D...A Contact  O15A     ..O15W             2.00 Ang.
RESPONSE: Expected dynamic disorder in large pores of the the MOF. Water refined with double positions 
;
_vrf_PLAT974_Ba@MOF              
;
PROBLEM: Check Calcd Negative Resid. Density on       Cu1      -2.30 eA-3
RESPONSE: Unavoidable. Anyway the structure of the net is well-know
;
_vrf_PLAT082_Ba@MOF              
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: It often happens in similar porous structures
;
_vrf_PLAT201_Ba@MOF              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Unavoidable. Anyway the structure of the net is well-know
;
_vrf_PLAT213_Ba@MOF_2            
;
PROBLEM: Atom Cu1             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: Disorder
;
_vrf_PLAT220_Ba@MOF              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.1 Ratio
RESPONSE: Disorder
;
_vrf_PLAT221_Ba@MOF              
;
PROBLEM: Solv./Anion  Resd 2  O   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Disorder
;
_vrf_PLAT242_Ba@MOF              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C14 Check
RESPONSE: related to flexibility of Me3mpba phenyl rings  that are dynamic components of the framework.
;
_vrf_PLAT250_Ba@MOF              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.2 Note
RESPONSE: Disorder
;
_vrf_PLAT306_Ba@MOF              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O16W Check
RESPONSE: In the large pores not all sovent molecules have been found
;
_vrf_PLAT430_Ba@MOF_2            
;
PROBLEM: Short Inter D...A Contact  O2W      ..O16W             2.83 Ang.
RESPONSE: It could suggest a possible H-bond
;
_vrf_PLAT990_Ba@MOF              
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: We prefer do not add ABIN command in instruction file. However the main SQUEZE details have been attached to the CIF.
;
# Added during the CSD deposition process: Friday 01 June 2018 11:48 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H194 Ba2 Cu6 N12 Ni4 O103'
_chemical_formula_weight         3839.20

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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   36.209(3)
_cell_length_b                   36.209(3)
_cell_length_c                   15.2135(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19946(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.71

_exptl_crystal_description       prism
_exptl_crystal_colour            green/brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             7872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            233826
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.795
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             9683
_reflns_number_gt                6812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9683
_refine_ls_number_parameters     383
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.2245
_refine_ls_R_factor_gt           0.1826
_refine_ls_wR_factor_ref         0.4992
_refine_ls_wR_factor_gt          0.4736
_refine_ls_goodness_of_fit_ref   1.592
_refine_ls_restrained_S_all      1.601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.5000 0.83257(6) 0.77097(14) 0.139(2) Uani 1 2 d S T P . .
Cu2 Cu 0.74401(3) 0.74401(3) 0.73390(10) 0.0461(7) Uani 1 2 d S TU P . .
Cu3 Cu 0.65231(13) 1.0000 0.76703(13) 0.1183(17) Uani 1 2 d S T P . .
Ni1 Ni 0.64538(10) 0.85279(4) 0.74922(10) 0.1178(14) Uani 1 1 d . . . . .
O1 O 0.6113(5) 0.8198(2) 0.8217(5) 0.122(4) Uani 1 1 d . U . . .
O2 O 0.5970(5) 0.8649(2) 0.6858(5) 0.124(4) Uani 1 1 d . U . . .
O3 O 0.5385(5) 0.8583(2) 0.7000(6) 0.127(4) Uani 1 1 d . U . . .
O4 O 0.6621(3) 0.8124(2) 0.6668(5) 0.069(3) Uani 1 1 d . U . . .
O5 O 0.6941(4) 0.8347(2) 0.8183(6) 0.096(4) Uani 1 1 d . U . . .
O6 O 0.7313(3) 0.78578(19) 0.8119(5) 0.072(3) Uani 1 1 d . U . . .
O7 O 0.6743(5) 0.8965(3) 0.6808(6) 0.149(6) Uani 1 1 d . U . . .
O8 O 0.6354(4) 0.8941(2) 0.8360(5) 0.123(5) Uani 1 1 d . U . . .
O9 O 0.6730(6) 0.9606(3) 0.6873(8) 0.152(6) Uani 1 1 d . U . . .
N1 N 0.5417(6) 0.8165(2) 0.8389(6) 0.124(5) Uani 1 1 d . U . . .
N2 N 0.7027(2) 0.7617(2) 0.6626(4) 0.0343(19) Uani 1 1 d . U . . .
N3 N 0.6373(4) 0.9570(2) 0.8400(6) 0.085(4) Uani 1 1 d . U . . .
C1 C 0.5710(9) 0.8500(4) 0.7224(11) 0.137(6) Uani 1 1 d D U . . .
C2 C 0.5794(10) 0.8272(6) 0.8003(11) 0.152(6) Uani 1 1 d D U . . .
C3 C 0.7064(6) 0.8051(3) 0.7823(8) 0.077(4) Uani 1 1 d . U . . .
C4 C 0.6886(3) 0.7930(3) 0.6966(8) 0.049(3) Uiso 1 1 d . U . . .
C5 C 0.6446(7) 0.9254(3) 0.8044(7) 0.122(6) Uani 1 1 d . U . . .
C6 C 0.6601(7) 0.9287(4) 0.7188(7) 0.122(6) Uani 1 1 d . U . . .
C7 C 0.5497(6) 0.7971(3) 0.9240(7) 0.101(5) Uani 1 1 d . U . . .
C8 C 0.5464(9) 0.8145(5) 1.0000 0.107(8) Uani 1 2 d S TU P . .
C9 C 0.5496(4) 0.7585(3) 0.9209(6) 0.054(3) Uani 1 1 d . U . . .
C10 C 0.5516 0.7369 1.0000 0.020 Uani 1 2 d S TU P . .
H10 H 0.5539 0.7108 1.0000 0.024 Uiso 1 2 calc R U P . .
C11 C 0.5505(4) 0.7358(3) 0.8333(6) 0.050(3) Uani 1 1 d . U . . .
H11A H 0.5375 0.7495 0.7872 0.076 Uiso 1 1 calc R U . . .
H11B H 0.5383 0.7119 0.8425 0.076 Uiso 1 1 calc R U . . .
H11C H 0.5762 0.7317 0.8156 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5460 0.8548 1.0000 0.035 Uani 1 2 d S TU P . .
H12A H 0.5444 0.8638 1.0606 0.053 Uiso 0.5 1 calc R U P . .
H12B H 0.5246 0.8636 0.9665 0.053 Uiso 0.5 1 calc R U P . .
H12C H 0.5687 0.8641 0.9729 0.053 Uiso 0.5 1 calc R U P . .
C13 C 0.6876(2) 0.7493(2) 0.5803(5) 0.0190(17) Uani 1 1 d . U . . .
C14 C 0.7020(4) 0.7629(4) 0.5000 0.042(4) Uani 1 2 d S TU P . .
C15 C 0.6579(2) 0.7256(3) 0.5833(7) 0.035(2) Uani 1 1 d . U . . .
C16 C 0.6376 0.7109 0.5000 0.102 Uani 1 2 d S TU P . .
H16 H 0.6163 0.6956 0.5000 0.122 Uiso 1 2 calc R U P . .
C17 C 0.6434(4) 0.7099(5) 0.6705(9) 0.091(5) Uani 1 1 d . U . . .
H17A H 0.6641 0.7053 0.7104 0.137 Uiso 1 1 calc R U . . .
H17B H 0.6303 0.6866 0.6594 0.137 Uiso 1 1 calc R U . . .
H17C H 0.6264 0.7276 0.6975 0.137 Uiso 1 1 calc R U . . .
C18 C 0.7278(11) 0.8016(9) 0.5000 0.173(16) Uani 1 2 d S TU P . .
H18A H 0.7349 0.8077 0.4396 0.259 Uiso 0.5 1 calc R U P . .
H18B H 0.7501 0.7976 0.5353 0.259 Uiso 0.5 1 calc R U P . .
H18C H 0.7135 0.8220 0.5251 0.259 Uiso 0.5 1 calc R U P . .
C19 C 0.6151(5) 0.9568(3) 0.9220(7) 0.067(3) Uani 1 1 d . U . . .
C20 C 0.5802(5) 0.9532(3) 0.9171(8) 0.069(3) Uani 1 1 d D U . . .
C21 C 0.5566 0.9435 1.0000 0.083 Uani 1 2 d S TU P . .
H21 H 0.5324 0.9336 1.0000 0.100 Uiso 1 2 calc R U P . .
C22 C 0.6327 0.9538 1.0000 0.030 Uani 1 2 d S TU P . .
C23 C 0.6730 0.9575 1.0000 0.100 Uani 1 2 d S TU P . .
H23A H 0.6822 0.9558 1.0604 0.149 Uiso 0.5 1 calc R U P . .
H23B H 0.6798 0.9815 0.9751 0.149 Uiso 0.5 1 calc R U P . .
H23C H 0.6839 0.9377 0.9645 0.149 Uiso 0.5 1 calc R U P . .
C24 C 0.5549(5) 0.9504(4) 0.8324(10) 0.102(6) Uani 1 1 d D U . . .
H24A H 0.5425 0.9263 0.8316 0.152 Uiso 1 1 calc R U . . .
H24B H 0.5703 0.9529 0.7796 0.152 Uiso 1 1 calc R U . . .
H24C H 0.5364 0.9701 0.8336 0.152 Uiso 1 1 calc R U . . .
Ba1 Ba 0.69326(13) 0.80708(11) 1.0000 0.1151(14) Uani 0.5 2 d S T P . .
Ba2 Ba 0.6697(3) 1.0000 0.5000 0.177(4) Uani 0.5 4 d S T P . .
Ba3 Ba 0.55604(19) 0.87998(17) 0.5000 0.0879(18) Uani 0.25 2 d S T P . .
O1W O 0.5129(3) 0.7830(4) 0.6508(8) 0.042(4) Uiso 0.5 1 d . . P . .
O2W O 0.7823(3) 0.8092(3) 0.6967(8) 0.032(3) Uiso 0.5 1 d . . P . .
O3W O 0.7105(3) 0.7105(3) 0.8554(10) 0.093(5) Uiso 1 2 d S . P . .
O4W O 0.7116(8) 1.0000 0.8114(11) 0.159(9) Uani 1 2 d S TU P . .
O5W O 0.7495(2) 0.7754(2) 1.0000 0.027(2) Uani 1 2 d S TU P . .
O7W O 0.6415(6) 0.8580(6) 1.0000 0.045(5) Uiso 0.5 2 d S . P . .
O6W O 0.7315(14) 0.8620(19) 1.0000 0.22(3) Uani 0.5 2 d S TU P . .
O8W O 0.6448(3) 0.7594(3) 0.8966(9) 0.034(3) Uani 0.5 1 d . . P . .
O9W O 0.7340(3) 1.0000 0.4132(8) 0.003(3) Uiso 0.5 2 d S . P . .
O10W O 0.7043(7) 1.0660(7) 0.5000 0.072(7) Uiso 0.5 2 d S . P . .
O11W O 0.5559(6) 0.8150(6) 0.5000 0.045(5) Uiso 0.5 2 d S . P . .
O12W O 0.5997(9) 1.0000 0.6477(16) 0.084(9) Uani 0.5 2 d S TU P . .
O13W O 0.6317(7) 0.8282(9) 0.5000 0.079(9) Uani 0.5 2 d S TU P . .
O15A O 0.5695(5) 0.9308(5) 0.4053(12) 0.059(4) Uiso 0.5 1 d . . P . .
O15W O 0.5148(12) 0.9326(11) 0.387(2) 0.217(19) Uiso 0.5 1 d . . P . .
O16W O 0.8159(3) 0.8159(3) 0.8641(12) 0.113(6) Uani 1 2 d S TU P . .
O17W O 0.5000 0.5000 0.5000 0.050(8) Uani 1 16 d S TU P . .
O18W O 0.5000 0.5000 0.0000 0.020(5) Uani 1 16 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu1 N1 1.921(17) 14_655 ?
Cu1 N1 1.921(17) . ?
Cu1 O3 1.995(14) 14_655 ?
Cu1 O3 1.995(14) . ?
Cu1 O1W 2.604(13) . ?
Cu2 N2 1.955(8) . ?
Cu2 N2 1.955(8) 16 ?
Cu2 O6 1.976(9) 16 ?
Cu2 O6 1.977(8) . ?
Cu2 O3W 2.524(15) . ?
Cu2 O2W 2.795(12) . ?
Cu3 N3 1.988(9) . ?
Cu3 N3 1.988(9) 13_575 ?
Cu3 O9 2.017(13) . ?
Cu3 O9 2.017(14) 13_575 ?
Cu3 O4W 2.25(3) . ?
Ni1 O4 2.018(9) . ?
Ni1 O8 2.029(8) . ?
Ni1 O1 2.041(13) . ?
Ni1 O2 2.049(16) . ?
Ni1 O5 2.154(13) . ?
Ni1 O7 2.163(12) . ?
O1 C2 1.23(3) . ?
O2 C1 1.22(3) . ?
O2 Ba3 3.238(11) . ?
O3 C1 1.26(3) . ?
O3 Ba3 3.205(9) . ?
O4 C4 1.273(14) . ?
O5 C3 1.285(16) . ?
O5 Ba1 2.940(9) . ?
O6 C3 1.227(19) . ?
O6 Ba1 3.268(9) . ?
O7 C6 1.399(18) . ?
O8 C5 1.276(16) . ?
O9 C6 1.336(18) . ?
O9 Ba2 3.189(11) . ?
N1 C7 1.503(15) . ?
N1 C2 1.53(4) . ?
N2 C4 1.347(14) . ?
N2 C13 1.438(10) . ?
N3 C5 1.291(15) . ?
N3 C19 1.485(17) . ?
C1 C2 1.477(19) . ?
C3 C4 1.52(2) . ?
C3 Ba1 3.347(12) . ?
C5 C6 1.42(2) . ?
C7 C8 1.322(14) . ?
C7 C9 1.396(14) . ?
C8 C7 1.322(14) 10_557 ?
C8 C12 1.458(18) . ?
C9 C10 1.436(9) . ?
C9 C11 1.567(13) . ?
C10 C9 1.436(9) 10_557 ?
C13 C15 1.378(12) . ?
C13 C14 1.417(11) . ?
C14 C13 1.417(11) 10_556 ?
C14 C18 1.68(3) . ?
C15 C17 1.537(16) . ?
C15 C16 1.559(10) . ?
C16 C15 1.559(10) 10_556 ?
C19 C20 1.27(2) . ?
C19 C22 1.351(12) . ?
C20 C21 1.564(16) . ?
C20 C24 1.584(16) . ?
C21 C20 1.564(16) 10_557 ?
C22 C19 1.351(12) 10_557 ?
C22 C23 1.4636 . ?
Ba1 O5W 2.339(10) . ?
Ba1 O6W 2.42(4) . ?
Ba1 O7W 2.63(2) . ?
Ba1 O8W 2.921(13) . ?
Ba1 O8W 2.921(13) 10_557 ?
Ba1 O5 2.940(9) 10_557 ?
Ba1 O6 3.268(9) 10_557 ?
Ba1 C3 3.347(12) 10_557 ?
Ba2 O9W 2.678(15) . ?
Ba2 O9W 2.678(15) 10_556 ?
Ba2 O10W 2.70(3) . ?
Ba2 O10W 2.70(3) 13_575 ?
Ba2 O9 3.190(11) 13_575 ?
Ba2 O9 3.190(11) 10_556 ?
Ba2 O9 3.190(11) 6_576 ?
Ba3 O11W 2.35(2) . ?
Ba3 O15A 2.387(18) . ?
Ba3 O15A 2.387(18) 10_556 ?
Ba3 O15W 2.97(4) 10_556 ?
Ba3 O15W 2.97(4) . ?
Ba3 O3 3.205(9) 10_556 ?
Ba3 O2 3.238(11) 10_556 ?
Ba3 O13W 3.32(3) . ?
Ba3 Ba3 4.059(14) 5_656 ?
O1W O1W 0.94(2) 14_655 ?
O2W O2W 1.37(2) 16 ?
O5W O5W 1.323(17) 7_557 ?
O15W O15W 1.07(8) 14_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 103.8(9) 14_655 . ?
N1 Cu1 O3 83.3(6) 14_655 14_655 ?
N1 Cu1 O3 169.3(5) . 14_655 ?
N1 Cu1 O3 169.3(5) 14_655 . ?
N1 Cu1 O3 83.3(6) . . ?
O3 Cu1 O3 88.6(8) 14_655 . ?
N1 Cu1 O1W 108.1(4) 14_655 . ?
N1 Cu1 O1W 91.6(4) . . ?
O3 Cu1 O1W 93.9(4) 14_655 . ?
O3 Cu1 O1W 79.4(4) . . ?
N2 Cu2 N2 101.2(5) . 16 ?
N2 Cu2 O6 174.0(4) . 16 ?
N2 Cu2 O6 84.5(4) 16 16 ?
N2 Cu2 O6 84.5(4) . . ?
N2 Cu2 O6 174.0(4) 16 . ?
O6 Cu2 O6 89.8(6) 16 . ?
N2 Cu2 O3W 101.3(3) . . ?
N2 Cu2 O3W 101.3(3) 16 . ?
O6 Cu2 O3W 79.4(3) 16 . ?
O6 Cu2 O3W 79.4(3) . . ?
N2 Cu2 O2W 89.4(3) . . ?
N2 Cu2 O2W 111.7(3) 16 . ?
O6 Cu2 O2W 86.5(4) 16 . ?
O6 Cu2 O2W 65.9(4) . . ?
O3W Cu2 O2W 142.5(4) . . ?
N3 Cu3 N3 103.2(6) . 13_575 ?
N3 Cu3 O9 83.2(5) . . ?
N3 Cu3 O9 172.4(6) 13_575 . ?
N3 Cu3 O9 172.4(6) . 13_575 ?
N3 Cu3 O9 83.2(5) 13_575 13_575 ?
O9 Cu3 O9 90.1(7) . 13_575 ?
N3 Cu3 O4W 95.3(5) . . ?
N3 Cu3 O4W 95.3(5) 13_575 . ?
O9 Cu3 O4W 80.0(7) . . ?
O9 Cu3 O4W 80.0(7) 13_575 . ?
O4 Ni1 O8 172.8(6) . . ?
O4 Ni1 O1 95.3(4) . . ?
O8 Ni1 O1 88.4(4) . . ?
O4 Ni1 O2 96.8(4) . . ?
O8 Ni1 O2 89.8(5) . . ?
O1 Ni1 O2 82.1(6) . . ?
O4 Ni1 O5 80.7(4) . . ?
O8 Ni1 O5 93.0(5) . . ?
O1 Ni1 O5 93.1(5) . . ?
O2 Ni1 O5 174.3(4) . . ?
O4 Ni1 O7 94.9(4) . . ?
O8 Ni1 O7 81.9(4) . . ?
O1 Ni1 O7 168.6(5) . . ?
O2 Ni1 O7 91.8(6) . . ?
O5 Ni1 O7 93.5(6) . . ?
C2 O1 Ni1 107.4(11) . . ?
C1 O2 Ni1 110.5(12) . . ?
C1 O2 Ba3 96.9(14) . . ?
Ni1 O2 Ba3 147.0(6) . . ?
C1 O3 Cu1 113.1(11) . . ?
C1 O3 Ba3 97.5(11) . . ?
Cu1 O3 Ba3 140.1(7) . . ?
C4 O4 Ni1 113.8(8) . . ?
C3 O5 Ni1 109.2(10) . . ?
C3 O5 Ba1 96.9(7) . . ?
Ni1 O5 Ba1 123.6(5) . . ?
C3 O6 Cu2 112.7(8) . . ?
C3 O6 Ba1 83.0(8) . . ?
Cu2 O6 Ba1 143.6(3) . . ?
C6 O7 Ni1 103.5(11) . . ?
C5 O8 Ni1 111.3(8) . . ?
C6 O9 Cu3 105.4(11) . . ?
C6 O9 Ba2 133.9(10) . . ?
Cu3 O9 Ba2 101.9(4) . . ?
C7 N1 C2 106.1(16) . . ?
C7 N1 Cu1 139.2(15) . . ?
C2 N1 Cu1 114.7(10) . . ?
C4 N2 C13 116.9(9) . . ?
C4 N2 Cu2 110.7(7) . . ?
C13 N2 Cu2 132.2(6) . . ?
C5 N3 C19 117.4(11) . . ?
C5 N3 Cu3 113.8(9) . . ?
C19 N3 Cu3 128.3(8) . . ?
O2 C1 O3 119.3(13) . . ?
O2 C1 C2 117(3) . . ?
O3 C1 C2 123(3) . . ?
O1 C2 C1 122(3) . . ?
O1 C2 N1 132.8(15) . . ?
C1 C2 N1 105(2) . . ?
O6 C3 O5 125.0(13) . . ?
O6 C3 C4 117.6(11) . . ?
O5 C3 C4 117.3(15) . . ?
O6 C3 Ba1 75.7(7) . . ?
O5 C3 Ba1 60.7(6) . . ?
C4 C3 Ba1 142.8(10) . . ?
O4 C4 N2 127.9(11) . . ?
O4 C4 C3 117.9(11) . . ?
N2 C4 C3 114.2(11) . . ?
O8 C5 N3 125.0(14) . . ?
O8 C5 C6 121.5(10) . . ?
N3 C5 C6 113.0(11) . . ?
O9 C6 O7 116.3(16) . . ?
O9 C6 C5 122.5(11) . . ?
O7 C6 C5 117.0(11) . . ?
C8 C7 C9 120.5(12) . . ?
C8 C7 N1 120.9(11) . . ?
C9 C7 N1 116.0(10) . . ?
C7 C8 C7 121.8(17) . 10_557 ?
C7 C8 C12 118.6(8) . . ?
C7 C8 C12 118.6(8) 10_557 . ?
C7 C9 C10 121.0(9) . . ?
C7 C9 C11 123.7(9) . . ?
C10 C9 C11 115.2(7) . . ?
C9 C10 C9 113.8(8) 10_557 . ?
C15 C13 C14 122.2(9) . . ?
C15 C13 N2 117.6(8) . . ?
C14 C13 N2 120.1(8) . . ?
C13 C14 C13 119.2(12) . 10_556 ?
C13 C14 C18 119.6(6) . . ?
C13 C14 C18 119.6(6) 10_556 . ?
C13 C15 C17 121.8(10) . . ?
C13 C15 C16 123.7(8) . . ?
C17 C15 C16 114.5(8) . . ?
C15 C16 C15 108.8(7) 10_556 . ?
C20 C19 C22 120.8(12) . . ?
C20 C19 N3 119.2(12) . . ?
C22 C19 N3 118.9(14) . . ?
C19 C20 C21 121.2(10) . . ?
C19 C20 C24 129.0(15) . . ?
C21 C20 C24 109.0(12) . . ?
C20 C21 C20 107.5(10) 10_557 . ?
C19 C22 C19 122.8(14) . 10_557 ?
C19 C22 C23 117.6(7) . . ?
C19 C22 C23 117.6(7) 10_557 . ?
O5W Ba1 O6W 84.6(18) . . ?
O5W Ba1 O7W 164.9(5) . . ?
O6W Ba1 O7W 80.3(18) . . ?
O5W Ba1 O8W 103.5(3) . . ?
O6W Ba1 O8W 145.9(6) . . ?
O7W Ba1 O8W 89.2(5) . . ?
O5W Ba1 O8W 103.5(3) . 10_557 ?
O6W Ba1 O8W 145.9(6) . 10_557 ?
O7W Ba1 O8W 89.2(5) . 10_557 ?
O8W Ba1 O8W 65.1(5) . 10_557 ?
O5W Ba1 O5 99.1(3) . 10_557 ?
O6W Ba1 O5 73.4(4) . 10_557 ?
O7W Ba1 O5 76.6(3) . 10_557 ?
O8W Ba1 O5 135.5(4) . 10_557 ?
O8W Ba1 O5 72.6(3) 10_557 10_557 ?
O5W Ba1 O5 99.1(3) . . ?
O6W Ba1 O5 73.4(4) . . ?
O7W Ba1 O5 76.6(3) . . ?
O8W Ba1 O5 72.6(3) . . ?
O8W Ba1 O5 135.5(4) 10_557 . ?
O5 Ba1 O5 140.2(3) 10_557 . ?
O5W Ba1 O6 61.11(19) . . ?
O6W Ba1 O6 87.3(9) . . ?
O7W Ba1 O6 117.77(19) . . ?
O8W Ba1 O6 69.0(3) . . ?
O8W Ba1 O6 125.8(3) 10_557 . ?
O5 Ba1 O6 154.1(3) 10_557 . ?
O5 Ba1 O6 41.7(3) . . ?
O5W Ba1 O6 61.11(19) . 10_557 ?
O6W Ba1 O6 87.3(9) . 10_557 ?
O7W Ba1 O6 117.77(19) . 10_557 ?
O8W Ba1 O6 125.8(3) . 10_557 ?
O8W Ba1 O6 69.0(3) 10_557 10_557 ?
O5 Ba1 O6 41.7(3) 10_557 10_557 ?
O5 Ba1 O6 154.1(3) . 10_557 ?
O6 Ba1 O6 122.2(4) . 10_557 ?
O5W Ba1 C3 82.3(3) . . ?
O6W Ba1 C3 86.4(3) . . ?
O7W Ba1 C3 96.7(3) . . ?
O8W Ba1 C3 62.6(4) . . ?
O8W Ba1 C3 127.2(4) 10_557 . ?
O5 Ba1 C3 159.5(3) 10_557 . ?
O5 Ba1 C3 22.4(3) . . ?
O6 Ba1 C3 21.3(3) . . ?
O6 Ba1 C3 143.3(4) 10_557 . ?
O5W Ba1 C3 82.3(3) . 10_557 ?
O6W Ba1 C3 86.4(3) . 10_557 ?
O7W Ba1 C3 96.7(3) . 10_557 ?
O8W Ba1 C3 127.2(4) . 10_557 ?
O8W Ba1 C3 62.6(4) 10_557 10_557 ?
O5 Ba1 C3 22.4(3) 10_557 10_557 ?
O5 Ba1 C3 159.5(3) . 10_557 ?
O6 Ba1 C3 143.3(4) . 10_557 ?
O6 Ba1 C3 21.3(3) 10_557 10_557 ?
C3 Ba1 C3 163.5(7) . 10_557 ?
O9W Ba2 O9W 59.1(6) . 10_556 ?
O9W Ba2 O10W 66.2(5) . . ?
O9W Ba2 O10W 66.2(5) 10_556 . ?
O9W Ba2 O10W 66.2(5) . 13_575 ?
O9W Ba2 O10W 66.2(5) 10_556 13_575 ?
O10W Ba2 O10W 124.6(12) . 13_575 ?
O9W Ba2 O9 114.1(5) . . ?
O9W Ba2 O9 61.7(4) 10_556 . ?
O10W Ba2 O9 112.2(3) . . ?
O10W Ba2 O9 65.6(3) 13_575 . ?
O9W Ba2 O9 114.1(5) . 13_575 ?
O9W Ba2 O9 61.7(4) 10_556 13_575 ?
O10W Ba2 O9 65.6(3) . 13_575 ?
O10W Ba2 O9 112.2(3) 13_575 13_575 ?
O9 Ba2 O9 53.1(4) . 13_575 ?
O9W Ba2 O9 61.7(4) . 10_556 ?
O9W Ba2 O9 114.1(5) 10_556 10_556 ?
O10W Ba2 O9 112.2(3) . 10_556 ?
O10W Ba2 O9 65.6(3) 13_575 10_556 ?
O9 Ba2 O9 126.7(4) . 10_556 ?
O9 Ba2 O9 175.7(8) 13_575 10_556 ?
O9W Ba2 O9 61.7(4) . 6_576 ?
O9W Ba2 O9 114.1(5) 10_556 6_576 ?
O10W Ba2 O9 65.6(3) . 6_576 ?
O10W Ba2 O9 112.2(3) 13_575 6_576 ?
O9 Ba2 O9 175.7(8) . 6_576 ?
O9 Ba2 O9 126.7(4) 13_575 6_576 ?
O9 Ba2 O9 53.1(4) 10_556 6_576 ?
O11W Ba3 O15A 140.5(5) . . ?
O11W Ba3 O15A 140.5(5) . 10_556 ?
O15A Ba3 O15A 74.2(9) . 10_556 ?
O11W Ba3 O15W 129.8(9) . 10_556 ?
O15A Ba3 O15W 87.5(9) . 10_556 ?
O15A Ba3 O15W 42.1(9) 10_556 10_556 ?
O11W Ba3 O15W 129.8(9) . . ?
O15A Ba3 O15W 42.1(9) . . ?
O15A Ba3 O15W 87.5(9) 10_556 . ?
O15W Ba3 O15W 70.7(15) 10_556 . ?
O11W Ba3 O3 75.8(2) . . ?
O15A Ba3 O3 143.3(5) . . ?
O15A Ba3 O3 69.9(5) 10_556 . ?
O15W Ba3 O3 60.5(8) 10_556 . ?
O15W Ba3 O3 127.3(8) . . ?
O11W Ba3 O3 75.8(2) . 10_556 ?
O15A Ba3 O3 69.9(5) . 10_556 ?
O15A Ba3 O3 143.3(5) 10_556 10_556 ?
O15W Ba3 O3 127.3(8) 10_556 10_556 ?
O15W Ba3 O3 60.5(8) . 10_556 ?
O3 Ba3 O3 143.3(6) . 10_556 ?
O11W Ba3 O2 80.3(3) . . ?
O15A Ba3 O2 124.3(5) . . ?
O15A Ba3 O2 60.7(5) 10_556 . ?
O15W Ba3 O2 80.4(8) 10_556 . ?
O15W Ba3 O2 147.6(8) . . ?
O3 Ba3 O2 38.8(4) . . ?
O3 Ba3 O2 151.4(3) 10_556 . ?
O11W Ba3 O2 80.3(3) . 10_556 ?
O15A Ba3 O2 60.7(5) . 10_556 ?
O15A Ba3 O2 124.3(5) 10_556 10_556 ?
O15W Ba3 O2 147.6(8) 10_556 10_556 ?
O15W Ba3 O2 80.4(8) . 10_556 ?
O3 Ba3 O2 151.4(3) . 10_556 ?
O3 Ba3 O2 38.8(4) 10_556 10_556 ?
O2 Ba3 O2 121.6(6) . 10_556 ?
O11W Ba3 O13W 55.7(7) . . ?
O15A Ba3 O13W 105.5(6) . . ?
O15A Ba3 O13W 105.5(6) 10_556 . ?
O15W Ba3 O13W 141.0(8) 10_556 . ?
O15W Ba3 O13W 141.0(8) . . ?
O3 Ba3 O13W 91.5(3) . . ?
O3 Ba3 O13W 91.5(3) 10_556 . ?
O2 Ba3 O13W 61.8(3) . . ?
O2 Ba3 O13W 61.8(3) 10_556 . ?
O11W Ba3 Ba3 89.9(5) . 5_656 ?
O15A Ba3 Ba3 101.7(4) . 5_656 ?
O15A Ba3 Ba3 101.7(4) 10_556 5_656 ?
O15W Ba3 Ba3 59.8(8) 10_556 5_656 ?
O15W Ba3 Ba3 59.8(8) . 5_656 ?
O3 Ba3 Ba3 78.6(3) . 5_656 ?
O3 Ba3 Ba3 78.6(3) 10_556 5_656 ?
O2 Ba3 Ba3 117.2(3) . 5_656 ?
O2 Ba3 Ba3 117.2(3) 10_556 5_656 ?
O13W Ba3 Ba3 145.6(5) . 5_656 ?
O1W O1W Cu1 79.6(3) 14_655 . ?
O2W O2W Cu2 75.8(2) 16 . ?
O5W O5W Ba1 164.4(2) 7_557 . ?
O15W O15W Ba3 120.2(8) 14_655 . ?

_refine_diff_density_max         3.032
_refine_diff_density_min         -2.085
_refine_diff_density_rms         0.239


# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.000 -0.008 4950 2954 ' '
2 0.000 0.500 0.500 48 32 ' '
3 0.000 0.500 0.298 18 12 ' '
4 0.000 0.500 0.702 19 9 ' '
5 0.000 0.500 0.000 12 6 ' '
6 0.500 0.500 0.420 3357 2475 ' '
7 0.500 0.000 0.500 48 31 ' '
8 0.500 0.000 0.298 18 9 ' '
9 0.500 0.000 0.702 19 11 ' '
10 0.500 0.000 0.000 12 7 ' '
_platon_squeeze_details          
;
;
_shelxl_version_number           2013-4

