# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
# 
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data_ams27
_database_code_depnum_ccdc_archive 'CCDC 1849703'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 Ba N O10'
_chemical_formula_sum            'C25 H21 Ba N O10'
_chemical_formula_weight         632.77
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9225(3)
_cell_length_b                   12.5631(6)
_cell_length_c                   14.0398(5)
_cell_angle_alpha                114.960(4)
_cell_angle_beta                 94.483(3)
_cell_angle_gamma                104.346(4)
_cell_volume                     1200.53(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      28.9480
_cell_measurement_theta_min      3.7570
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.452
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  51.00   1.00    1.00    --  -17.92  57.00   0.00   35
  2  ω     47.00  73.00   1.00    1.00    --   19.02  19.00 120.00   26
  3  ω     -8.00  81.00   1.00    1.00    --   19.02  77.00  90.00   89
  4  ω    -31.00  11.00   1.00    1.00    --  -17.92 -77.00 120.00   42
  5  ω    -50.00  46.00   1.00    1.00    --   19.02 -77.00 -30.00   96
  6  ω     52.00  78.00   1.00    1.00    --   19.02-178.00 -90.00   26
  7  ω    -86.00  -7.00   1.00    1.00    --  -17.92 -57.00-150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5035
_reflns_number_total             5491
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.080
_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)+(0.0382P)²+1.6124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.85 with sigma of 0.02
 H3A-H3B
 1.34 with sigma of 0.04
 Ba1-H3A \\sim Ba1-H3B
 with sigma of 0.02
3.a Riding coordinates:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C3(H3), C13(H13), C10(H10), C6(H6), C11(H11), C14(H14),
 C18(H18), C17(H17), C23(H23)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.54563(2) 0.66071(2) 0.17239(2) 0.01099(7) Uani 1 1 d D . . . .
O1 O 0.3268(3) 0.4294(2) 0.01812(18) 0.0158(5) Uani 1 1 d . . . . .
O2 O 0.2037(3) 0.2254(2) -0.07557(18) 0.0140(5) Uani 1 1 d . . . . .
O6 O -0.3567(3) 0.4756(2) 0.20050(18) 0.0147(5) Uani 1 1 d . . . . .
O9 O 0.6685(3) -0.0382(2) 0.1273(2) 0.0176(5) Uani 1 1 d . . . . .
H9 H 0.7140 -0.0957 0.1113 0.026 Uiso 1 1 calc GR . . . .
O5 O -0.1173(3) 0.6245(2) 0.2207(2) 0.0190(5) Uani 1 1 d . . . . .
O10 O 0.4197(3) -0.1891(2) 0.0967(2) 0.0213(5) Uani 1 1 d . . . . .
O7 O -0.4253(3) 0.5412(2) 0.67114(19) 0.0188(5) Uani 1 1 d . . . . .
H7 H -0.5012 0.5396 0.7095 0.028 Uiso 1 1 calc GR . . . .
O8 O -0.4853(4) 0.3420(3) 0.6323(2) 0.0275(6) Uani 1 1 d . . . . .
C1 C 0.2253(4) 0.3277(3) 0.0054(2) 0.0101(6) Uani 1 1 d . . . . .
O3 O 0.2289(4) 0.7145(3) 0.2101(3) 0.0430(9) Uani 1 1 d D . . . .
H3A H 0.2441 0.7869 0.2157 0.065 Uiso 1 1 d DR . . . .
H3B H 0.1272 0.6789 0.2130 0.065 Uiso 1 1 d DR . . . .
C2 C 0.1170(4) 0.3321(3) 0.0902(2) 0.0105(6) Uani 1 1 d . . . . .
C22 C 0.4938(5) -0.0839(3) 0.1127(3) 0.0144(7) Uani 1 1 d . . . . .
C12 C -0.3303(4) 0.4146(3) 0.5219(3) 0.0151(7) Uani 1 1 d . . . . .
C8 C -0.1910(4) 0.5180(3) 0.2073(2) 0.0125(6) Uani 1 1 d . . . . .
C7 C 0.1053(4) 0.2570(3) 0.1416(2) 0.0110(6) Uani 1 1 d . . . . .
C21 C 0.3875(4) 0.1983(3) 0.1242(2) 0.0127(6) Uani 1 1 d . . . . .
H21 H 0.4464 0.2745 0.1250 0.015 Uiso 1 1 calc R . . . .
C15 C -0.4198(5) 0.4289(3) 0.6139(3) 0.0170(7) Uani 1 1 d . . . . .
C20 C 0.4815(4) 0.1172(3) 0.1205(2) 0.0128(6) Uani 1 1 d . . . . .
H20 H 0.6052 0.1391 0.1206 0.015 Uiso 1 1 calc R . . . .
C3 C 0.0238(4) 0.4179(3) 0.1175(2) 0.0128(6) Uani 1 1 d . . . . .
H3 H 0.0327 0.4688 0.0826 0.015 Uiso 1 1 calc R . . . .
C13 C -0.3325(5) 0.2979(3) 0.4499(3) 0.0186(7) Uani 1 1 d . . . . .
H13 H -0.3856 0.2293 0.4618 0.022 Uiso 1 1 calc R . . . .
C9 C -0.1767(4) 0.3802(3) 0.3427(2) 0.0132(6) Uani 1 1 d . . . . .
C10 C -0.1695(4) 0.4984(3) 0.4179(2) 0.0133(6) Uani 1 1 d . . . . .
H10 H -0.1104 0.5679 0.4086 0.016 Uiso 1 1 calc R . . . .
C6 C 0.0040(4) 0.2751(3) 0.2211(2) 0.0125(6) Uani 1 1 d . . . . .
H6 H -0.0017 0.2262 0.2577 0.015 Uiso 1 1 calc R . . . .
C19 C 0.3958(4) 0.0046(3) 0.1167(2) 0.0129(6) Uani 1 1 d . . . . .
C5 C -0.0888(4) 0.3608(3) 0.2495(2) 0.0117(6) Uani 1 1 d . . . . .
C4 C -0.0818(4) 0.4321(3) 0.1940(3) 0.0122(6) Uani 1 1 d . . . . .
C11 C -0.2476(4) 0.5154(3) 0.5058(3) 0.0146(7) Uani 1 1 d . . . . .
H11 H -0.2447 0.5961 0.5553 0.018 Uiso 1 1 calc R . . . .
C14 C -0.2582(5) 0.2801(3) 0.3606(3) 0.0172(7) Uani 1 1 d . . . . .
H14 H -0.2627 0.1990 0.3111 0.021 Uiso 1 1 calc R . . . .
C16 C 0.2064(4) 0.1678(3) 0.1265(2) 0.0121(6) Uani 1 1 d . . . . .
C18 C 0.2131(4) -0.0291(3) 0.1144(3) 0.0149(7) Uani 1 1 d . . . . .
H18 H 0.1530 -0.1076 0.1089 0.018 Uiso 1 1 calc R . . . .
C17 C 0.1202(4) 0.0527(3) 0.1203(3) 0.0143(6) Uani 1 1 d . . . . .
H17 H -0.0035 0.0305 0.1200 0.017 Uiso 1 1 calc R . . . .
O4 O 0.7570(5) 0.8933(3) 0.3257(3) 0.0484(9) Uani 1 1 d . . . . .
N1 N 1.0457(8) 1.0358(5) 0.3936(4) 0.0655(15) Uani 1 1 d . . . . .
C23 C 0.9277(9) 0.9234(6) 0.3300(4) 0.0612(16) Uani 1 1 d . . . . .
H23 H 0.9730 0.8610 0.2846 0.073 Uiso 1 1 calc R . . . .
C24 C 0.9856(12) 1.1375(6) 0.4617(6) 0.101(3) Uani 1 1 d . . . . .
H24A H 0.9780 1.1895 0.4266 0.151 Uiso 1 1 calc GR . . . .
H24B H 1.0703 1.1869 0.5308 0.151 Uiso 1 1 calc GR . . . .
H24C H 0.8679 1.1046 0.4737 0.151 Uiso 1 1 calc GR . . . .
C25 C 1.2321(10) 1.0570(10) 0.3965(7) 0.131(4) Uani 1 1 d . . . . .
H25A H 1.2521 0.9808 0.3464 0.197 Uiso 1 1 calc GR . . . .
H25B H 1.2945 1.0826 0.4694 0.197 Uiso 1 1 calc GR . . . .
H25C H 1.2775 1.1223 0.3755 0.197 Uiso 1 1 calc GR . . . .


_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
Ba1 Ba1 4.6659(5) 2_665 ?
Ba1 O1 2.809(2) 2_665 ?
Ba1 O1 2.783(2) . ?
Ba1 O2 2.915(2) 2_665 ?
Ba1 O6 2.790(2) 1_655 ?
Ba1 O5 2.894(2) 1_655 ?
Ba1 O10 2.854(2) 1_565 ?
Ba1 O8 2.833(2) 2_566 ?
Ba1 C1 3.230(3) 2_665 ?
Ba1 O3 2.789(3) . ?
Ba1 C8 3.201(3) 1_655 ?
Ba1 O4 2.771(3) . ?
O1 Ba1 2.809(2) 2_665 ?
O1 C1 1.260(4) . ?
O2 Ba1 2.915(2) 2_665 ?
O2 C1 1.265(4) . ?
O6 Ba1 2.790(2) 1_455 ?
O6 C8 1.267(4) . ?
O9 H9 0.8400 . ?
O9 C22 1.323(4) . ?
O5 Ba1 2.894(2) 1_455 ?
O5 C8 1.245(4) . ?
O10 Ba1 2.854(2) 1_545 ?
O10 C22 1.220(4) . ?
O7 H7 0.8400 . ?
O7 C15 1.310(4) . ?
O8 Ba1 2.833(2) 2_566 ?
O8 C15 1.227(4) . ?
C1 Ba1 3.230(3) 2_665 ?
C1 C2 1.510(4) . ?
O3 H3A 0.8558 . ?
O3 H3B 0.8321 . ?
C2 C7 1.401(4) . ?
C2 C3 1.395(4) . ?
C22 C19 1.491(4) . ?
C12 C15 1.489(4) . ?
C12 C13 1.380(5) . ?
C12 C11 1.392(5) . ?
C8 Ba1 3.201(3) 1_455 ?
C8 C4 1.505(4) . ?
C7 C6 1.398(4) . ?
C7 C16 1.488(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(4) . ?
C21 C16 1.397(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C9 C10 1.395(4) . ?
C9 C5 1.489(4) . ?
C9 C14 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C19 C18 1.398(5) . ?
C5 C4 1.407(4) . ?
C11 H11 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.399(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(4) . ?
C17 H17 0.9500 . ?
O4 C23 1.300(7) . ?
N1 C23 1.348(7) . ?
N1 C24 1.454(9) . ?
N1 C25 1.429(9) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O1 Ba1 Ba1 33.63(5) . 2_665 ?
O1 Ba1 Ba1 33.28(5) 2_665 2_665 ?
O1 Ba1 O1 66.91(8) . 2_665 ?
O1 Ba1 O2 45.77(7) 2_665 2_665 ?
O1 Ba1 O2 110.34(6) . 2_665 ?
O1 Ba1 O6 69.93(7) . 1_655 ?
O1 Ba1 O5 71.52(7) 2_665 1_655 ?
O1 Ba1 O5 105.02(7) . 1_655 ?
O1 Ba1 O10 86.82(7) 2_665 1_565 ?
O1 Ba1 O10 99.06(7) . 1_565 ?
O1 Ba1 O8 150.85(7) 2_665 2_566 ?
O1 Ba1 O8 102.80(8) . 2_566 ?
O1 Ba1 C1 22.74(7) 2_665 2_665 ?
O1 Ba1 C1 88.43(7) . 2_665 ?
O1 Ba1 O3 85.29(9) . . ?
O1 Ba1 C8 74.08(7) 2_665 1_655 ?
O1 Ba1 C8 85.84(8) . 1_655 ?
O2 Ba1 Ba1 77.72(4) 2_665 2_665 ?
O2 Ba1 C1 23.03(7) 2_665 2_665 ?
O2 Ba1 C8 90.77(7) 2_665 1_655 ?
O6 Ba1 Ba1 74.33(5) 1_655 2_665 ?
O6 Ba1 O1 83.76(7) 1_655 2_665 ?
O6 Ba1 O2 111.71(6) 1_655 2_665 ?
O6 Ba1 O5 45.73(7) 1_655 1_655 ?
O6 Ba1 O10 167.69(7) 1_655 1_565 ?
O6 Ba1 O8 67.15(7) 1_655 2_566 ?
O6 Ba1 C1 98.18(7) 1_655 2_665 ?
O6 Ba1 C8 23.14(8) 1_655 1_655 ?
O5 Ba1 Ba1 87.92(5) 1_655 2_665 ?
O5 Ba1 O2 72.65(7) 1_655 2_665 ?
O5 Ba1 C1 70.65(7) 1_655 2_665 ?
O5 Ba1 C8 22.87(8) 1_655 1_655 ?
O10 Ba1 Ba1 93.47(5) 1_565 2_665 ?
O10 Ba1 O2 66.10(7) 1_565 2_665 ?
O10 Ba1 O5 137.34(7) 1_565 1_655 ?
O10 Ba1 C1 75.45(7) 1_565 2_665 ?
O10 Ba1 C8 156.68(8) 1_565 1_655 ?
O8 Ba1 Ba1 131.14(6) 2_566 2_665 ?
O8 Ba1 O2 144.14(8) 2_566 2_665 ?
O8 Ba1 O5 86.11(8) 2_566 1_655 ?
O8 Ba1 O10 122.23(7) 2_566 1_565 ?
O8 Ba1 C1 156.22(8) 2_566 2_665 ?
O8 Ba1 C8 78.11(8) 2_566 1_655 ?
C1 Ba1 Ba1 55.14(6) 2_665 2_665 ?
O3 Ba1 Ba1 110.24(8) . 2_665 ?
O3 Ba1 O1 130.99(9) . 2_665 ?
O3 Ba1 O2 123.28(8) . 2_665 ?
O3 Ba1 O6 124.68(8) . 1_655 ?
O3 Ba1 O5 157.33(9) . 1_655 ?
O3 Ba1 O10 57.56(8) . 1_565 ?
O3 Ba1 O8 71.79(9) . 2_566 ?
O3 Ba1 C1 130.70(9) . 2_665 ?
O3 Ba1 C8 145.76(9) . 1_655 ?
C8 Ba1 Ba1 77.97(6) 1_655 2_665 ?
C8 Ba1 C1 81.95(8) 1_655 2_665 ?
O4 Ba1 Ba1 146.95(8) . 2_665 ?
O4 Ba1 O1 178.65(9) . . ?
O4 Ba1 O1 113.68(10) . 2_665 ?
O4 Ba1 O2 69.94(9) . 2_665 ?
O4 Ba1 O6 111.25(9) . 1_655 ?
O4 Ba1 O5 76.33(9) . 1_655 ?
O4 Ba1 O10 79.82(9) . 1_565 ?
O4 Ba1 O8 77.26(10) . 2_566 ?
O4 Ba1 C1 92.01(10) . 2_665 ?
O4 Ba1 O3 93.47(11) . . ?
O4 Ba1 C8 95.49(10) . 1_655 ?
Ba1 O1 Ba1 113.09(8) . 2_665 ?
C1 O1 Ba1 97.75(18) . 2_665 ?
C1 O1 Ba1 143.5(2) . . ?
C1 O2 Ba1 92.64(19) . 2_665 ?
C8 O6 Ba1 96.96(19) . 1_455 ?
C22 O9 H9 109.5 . . ?
C8 O5 Ba1 92.54(19) . 1_455 ?
C22 O10 Ba1 129.3(2) . 1_545 ?
C15 O7 H7 109.5 . . ?
C15 O8 Ba1 130.3(2) . 2_566 ?
O1 C1 Ba1 59.51(15) . 2_665 ?
O1 C1 O2 123.8(3) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 Ba1 64.33(16) . 2_665 ?
O2 C1 C2 119.4(3) . . ?
C2 C1 Ba1 175.5(2) . 2_665 ?
Ba1 O3 H3A 106.7 . . ?
Ba1 O3 H3B 138.1 . . ?
H3A O3 H3B 115.1 . . ?
C7 C2 C1 124.6(3) . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 C7 119.1(3) . . ?
O9 C22 C19 113.9(3) . . ?
O10 C22 O9 123.0(3) . . ?
O10 C22 C19 123.1(3) . . ?
C13 C12 C15 118.9(3) . . ?
C13 C12 C11 119.4(3) . . ?
C11 C12 C15 121.7(3) . . ?
O6 C8 Ba1 59.90(16) . 1_455 ?
O6 C8 C4 117.4(3) . . ?
O5 C8 Ba1 64.59(17) . 1_455 ?
O5 C8 O6 123.2(3) . . ?
O5 C8 C4 119.3(3) . . ?
C4 C8 Ba1 165.8(2) . 1_455 ?
C2 C7 C16 125.2(3) . . ?
C6 C7 C2 117.7(3) . . ?
C6 C7 C16 116.8(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C16 120.1(3) . . ?
C16 C21 H21 120.0 . . ?
O7 C15 C12 113.9(3) . . ?
O8 C15 O7 123.6(3) . . ?
O8 C15 C12 122.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C10 C9 C5 121.3(3) . . ?
C10 C9 C14 118.4(3) . . ?
C14 C9 C5 120.1(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C7 C6 H6 118.1 . . ?
C5 C6 C7 123.7(3) . . ?
C5 C6 H6 118.1 . . ?
C20 C19 C22 121.4(3) . . ?
C20 C19 C18 120.0(3) . . ?
C18 C19 C22 118.6(3) . . ?
C6 C5 C9 118.5(3) . . ?
C6 C5 C4 118.0(3) . . ?
C4 C5 C9 123.3(3) . . ?
C3 C4 C8 117.3(3) . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 C8 123.9(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C21 C16 C7 121.8(3) . . ?
C21 C16 C17 119.1(3) . . ?
C17 C16 C7 119.1(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C23 O4 Ba1 118.3(3) . . ?
C23 N1 C24 120.6(6) . . ?
C23 N1 C25 120.7(7) . . ?
C25 N1 C24 118.7(7) . . ?
O4 C23 N1 125.3(6) . . ?
O4 C23 H23 117.3 . . ?
N1 C23 H23 117.3 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_vrf_PLAT220_ams27               
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: 
The DMF solvent molecule adps are larger than the framework's due to the
freedom of movement of the solvent molecule in the pore. 
;
####################################################################### 
# 
# 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_shelxt_a
_database_code_depnum_ccdc_archive 'CCDC 1849705'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 Ba2 O16, 3(H2 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C24.50 H31.50 Ba2 N0.50 O19.50'
_chemical_formula_weight         919.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 -0.2055 2.2741 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3111(3)
_cell_length_b                   12.4288(4)
_cell_length_c                   14.3649(4)
_cell_angle_alpha                83.592(2)
_cell_angle_beta                 85.579(2)
_cell_angle_gamma                82.416(2)
_cell_volume                     1634.26(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11929
_cell_measurement_temperature    120
_cell_measurement_theta_max      33.6544859544
_cell_measurement_theta_min      1.37578559545
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.993784511169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'CCP4 7.0.027: AIMLESS, version 0.5.31 : 12/12/16 Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24057
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Pilatus M2'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6290
_reflns_number_total             8090
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.4.5-g37e56cb3-release'
_computing_data_collection       ?
_computing_data_reduction        
'aimless (Evans, P. R. and Murshudov, G. N., 2013) ccp4 (Winn, M. D. et al., 2011) DIALS 1.4.5-g37e56cb3-release pointless (Evans, P., 2006) XIA2 0.5.179-gfd2bada8-dials-1.4 (Winter, G., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.532
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.149
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C26-C25
 2.4 with sigma of 0.02
 C26-C24
 2.4 with sigma of 0.02
 C24-C26
 2.4 with sigma of 0.02
 O19-C24
 1.2 with sigma of 0.02
 N1AA-C24 = N1AA-C26 = N1AA-C25
 1.4 with sigma of 0.02
 O19-N1AA
 2.3 with sigma of 0.002
 O9-H9
 0.85 with sigma of 0.002
 O8-H8
 0.85 with sigma of 0.002
 C26-C25 \\sim C25-C24
 with sigma of 0.002
 N1AA-C26 \\sim N1AA-C25 \\sim N1AA-C24
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
O18 \\sim O17: within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004
O4 \\sim O3: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004
C26 \\sim O19 \\sim N1AA \\sim C24 \\sim C25: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Rigid body (RIGU) restrains
 C26, O19, N1AA, C24, C25
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H8(0.5) H9(0.5) O4(0.5) H4A(0.5) H4B(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) O19(0.5) N1AA(0.5) O3AA(0.5) H3AA(0.5) H3AB(0.5) O4AA(0.5)
 H4AA(0.5) H4AB(0.5) O3(0.5) H3A(0.5) H3B(0.5) C24(0.5) H24(0.5) C25(0.5)
 H25A(0.5) H25B(0.5) H25C(0.5) O18(0.5) H18A(0.5) H18B(0.5) O17(0.5) H17A(0.5)
 H17B(0.5)
6.a Riding coordinates:
 O8(H8), O9(H9), O11(H11A,H11B), O13(H13A,H13B), O12(H12A,H12B), O2(H2A,H2B),
 O15(H15A,H15B), O4(H4A,H4B), O16(H16A,H16B), O3AA(H3AA,H3AB), O4AA(H4AA,H4AB),
 O3(H3A,H3B), O18(H18A,H18B), O17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C19(H19), C18(H18), C11(H11), C12(H12), C14(H14), C21(H21),
 C22(H22), C24(H24)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.07007(3) 0.84924(2) 0.41854(2) 0.03453(12) Uani 1 1 d . . . . .
Ba1 Ba 0.71272(3) -0.18654(3) 0.23859(2) 0.03531(12) Uani 1 1 d . . . . .
O1 O 0.8450(4) -0.0382(3) 0.3091(2) 0.0342(8) Uani 1 1 d . . . . .
O7 O 0.3841(4) 0.2010(3) 0.5794(3) 0.0437(9) Uani 1 1 d . . . . .
O6 O 0.2074(4) 0.1780(3) 0.4876(3) 0.0423(9) Uani 1 1 d . . . . .
O5 O 0.8846(4) 0.0445(3) 0.4322(3) 0.0418(9) Uani 1 1 d . . . . .
O10 O -0.0448(4) 0.6987(3) 0.3365(3) 0.0413(9) Uani 1 1 d . . . . .
O5AA O 1.0234(4) 0.1640(4) -0.1349(3) 0.0606(13) Uani 1 1 d . . . . .
O14 O -0.1607(5) 0.6010(3) 0.2549(4) 0.0608(12) Uani 1 1 d . . . . .
O6AA O 1.1999(5) 0.1756(5) -0.0458(3) 0.0663(14) Uani 1 1 d . . . . .
C6 C 0.5254(5) 0.2531(4) 0.2588(3) 0.0298(10) Uani 1 1 d . . . . .
O8 O 0.4589(5) -0.6855(4) 0.1024(3) 0.0639(12) Uani 1 1 d D . . . .
H8 H 0.4620 -0.6306 0.0617 0.096 Uiso 0.5 1 d DR . P A -2
C8 C 0.3349(5) 0.1914(4) 0.5018(3) 0.0324(10) Uani 1 1 d . . . . .
C7 C 0.6511(5) 0.1760(4) 0.2643(3) 0.0294(10) Uani 1 1 d . . . . .
O9 O 0.5566(6) 0.4266(4) 0.1825(4) 0.0701(14) Uani 1 1 d D . . . .
H9 H 0.5214 0.4787 0.1405 0.105 Uiso 0.5 1 d DR . P B -1
C1 C 0.8123(5) 0.0350(4) 0.3639(3) 0.0302(10) Uani 1 1 d . . . . .
C4 C 0.4452(5) 0.1934(4) 0.4179(3) 0.0271(9) Uani 1 1 d . . . . .
C3 C 0.5738(5) 0.1223(3) 0.4242(3) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.5919 0.0794 0.4821 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7611(5) 0.1700(4) 0.1828(3) 0.0326(10) Uani 1 1 d . . . . .
C5 C 0.4209(5) 0.2612(4) 0.3350(3) 0.0307(10) Uani 1 1 d . . . . .
C2 C 0.6750(5) 0.1118(4) 0.3504(3) 0.0280(9) Uani 1 1 d . . . . .
C20 C 0.0650(5) 0.5204(4) 0.3107(4) 0.0378(11) Uani 1 1 d . . . . .
C15 C 0.8904(6) 0.2082(6) 0.1864(4) 0.0511(16) Uani 1 1 d . . . . .
H15 H 0.9128 0.2359 0.2418 0.061 Uiso 1 1 calc R . . . .
C23 C -0.0531(6) 0.6129(4) 0.3013(4) 0.0391(12) Uani 1 1 d . . . . .
C17 C 0.2956(5) 0.3480(4) 0.3287(3) 0.0317(10) Uani 1 1 d . . . . .
C19 C 0.1626(6) 0.5142(5) 0.3823(4) 0.0447(13) Uani 1 1 d . . . . .
H19 H 0.1500 0.5680 0.4253 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2780(6) 0.4295(4) 0.3905(4) 0.0416(12) Uani 1 1 d . . . . .
H18 H 0.3444 0.4273 0.4378 0.050 Uiso 1 1 calc R . . . .
C11 C 0.7334(6) 0.1244(5) 0.1029(4) 0.0448(13) Uani 1 1 d . . . . .
H11 H 0.6448 0.0949 0.1004 0.054 Uiso 1 1 calc R . . . .
C13 C 0.9615(5) 0.1632(5) 0.0291(4) 0.0401(12) Uani 1 1 d . . . . .
C16 C 1.0691(6) 0.1662(5) -0.0564(4) 0.0448(13) Uani 1 1 d . . . . .
C12 C 0.8353(6) 0.1217(5) 0.0263(4) 0.0458(13) Uani 1 1 d . . . . .
H12 H 0.8156 0.0905 -0.0281 0.055 Uiso 1 1 calc R . . . .
C14 C 0.9912(7) 0.2070(6) 0.1083(4) 0.0589(18) Uani 1 1 d . . . . .
H14 H 1.0800 0.2364 0.1102 0.071 Uiso 1 1 calc R . . . .
C21 C 0.0817(6) 0.4397(4) 0.2515(4) 0.0411(12) Uani 1 1 d . . . . .
H21 H 0.0147 0.4417 0.2045 0.049 Uiso 1 1 calc R . . . .
C22 C 0.1964(6) 0.3541(4) 0.2594(4) 0.0391(11) Uani 1 1 d . . . . .
H22 H 0.2067 0.2996 0.2171 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5122(6) 0.3382(5) 0.1745(4) 0.0476(14) Uani 1 1 d . . . . .
O11 O 0.0813(6) 0.6941(4) 0.5683(3) 0.0673(13) Uani 1 1 d . . . . .
H11A H 0.0200 0.6531 0.5939 0.101 Uiso 1 1 d R . . . .
H11B H 0.1608 0.6676 0.5919 0.101 Uiso 1 1 d R . . . .
O13 O 0.2210(6) 0.0285(4) 0.3528(4) 0.0816(17) Uani 1 1 d . . . . .
H13A H 0.2869 0.0165 0.3096 0.122 Uiso 1 1 d R . . . .
H13B H 0.2503 0.0765 0.3820 0.122 Uiso 1 1 d R . . . .
O12 O 0.3535(5) 0.7131(4) 0.4344(4) 0.0674(14) Uani 1 1 d . . . . .
H12A H 0.4036 0.6817 0.3908 0.101 Uiso 1 1 d R . . . .
H12B H 0.3603 0.6664 0.4823 0.101 Uiso 1 1 d R . . . .
O2 O 0.4867(6) -0.3373(5) 0.2481(5) 0.096(2) Uani 1 1 d . . . . .
H2A H 0.4704 -0.3545 0.1960 0.143 Uiso 1 1 d R . . . .
H2B H 0.4989 -0.3989 0.2833 0.143 Uiso 1 1 d R . . . .
O15 O 0.2152(5) -0.1796(4) 0.2337(3) 0.0667(14) Uani 1 1 d . . . . .
H15A H 0.2957 -0.2208 0.2318 0.100 Uiso 1 1 d R . . . .
H15B H 0.1692 -0.1978 0.1902 0.100 Uiso 1 1 d R . . . .
O4 O 0.4437(7) -0.0519(7) 0.2124(6) 0.0483(18) Uani 0.5 1 d . U P C 1
H4A H 0.3743 -0.0823 0.1962 0.072 Uiso 0.5 1 d R . P C 1
H4B H 0.4362 0.0104 0.1807 0.072 Uiso 0.5 1 d R . P C 1
O16 O 0.6865(6) 0.4350(5) 0.3583(5) 0.097(2) Uani 1 1 d . . . . .
H16A H 0.6447 0.4249 0.3100 0.146 Uiso 1 1 d R . . . .
H16B H 0.7217 0.4953 0.3489 0.146 Uiso 1 1 d R . . . .
C26 C 0.3329(19) 0.4092(8) -0.0671(8) 0.078(3) Uani 0.5 1 d D U P D -1
H26A H 0.4203 0.3591 -0.0520 0.117 Uiso 0.5 1 calc GR . P D -1
H26B H 0.3438 0.4419 -0.1322 0.117 Uiso 0.5 1 calc GR . P D -1
H26C H 0.2484 0.3689 -0.0595 0.117 Uiso 0.5 1 calc GR . P D -1
O19 O 0.5606(12) 0.4892(14) -0.0071(15) 0.094(3) Uani 0.5 1 d D U P D -1
N1AA N 0.3129(12) 0.4929(8) -0.0057(8) 0.088(3) Uani 0.5 1 d D U P D -1
O3AA O 0.4095(11) 0.1149(9) 0.0613(8) 0.069(3) Uani 0.5 1 d . . P E 2
H3AA H 0.3404 0.1352 0.0254 0.103 Uiso 0.5 1 d R . P E 2
H3AB H 0.4323 0.1740 0.0773 0.103 Uiso 0.5 1 d R . P E 2
O4AA O 0.3400(13) 0.1175(10) 0.1229(9) 0.075(3) Uani 0.5 1 d . . P F 1
H4AA H 0.3548 0.1836 0.1222 0.112 Uiso 0.5 1 d R . P F 1
H4AB H 0.2940 0.1105 0.0755 0.112 Uiso 0.5 1 d R . P F 1
O3 O 0.4760(10) -0.0908(9) 0.1360(8) 0.067(2) Uani 0.5 1 d . U P C 2
H3A H 0.5046 -0.1023 0.0800 0.101 Uiso 0.5 1 d R . P C 2
H3B H 0.4137 -0.0343 0.1303 0.101 Uiso 0.5 1 d R . P C 2
C24 C 0.4402(17) 0.5337(18) 0.017(2) 0.089(3) Uani 0.5 1 d D U P D -1
H24 H 0.4319 0.5960 0.0505 0.107 Uiso 0.5 1 calc R . P D -1
C25 C 0.1778(16) 0.5611(11) -0.0013(12) 0.103(3) Uani 0.5 1 d D U P D -1
H25A H 0.1033 0.5254 -0.0262 0.154 Uiso 0.5 1 calc GR . P D -1
H25B H 0.1873 0.6310 -0.0387 0.154 Uiso 0.5 1 calc GR . P D -1
H25C H 0.1497 0.5738 0.0641 0.154 Uiso 0.5 1 calc GR . P D -1
O18 O 0.1870(19) 0.4444(13) -0.0309(10) 0.124(5) Uani 0.5 1 d . U P G -2
H18A H 0.1801 0.4970 0.0029 0.186 Uiso 0.5 1 d R . P G -2
H18B H 0.2341 0.4609 -0.0825 0.186 Uiso 0.5 1 d R . P G -2
O17 O 0.2872(14) 0.5945(10) 0.0557(9) 0.094(4) Uani 0.5 1 d . U P H -2
H17A H 0.3521 0.6132 0.0145 0.141 Uiso 0.5 1 d R . P H -2
H17B H 0.2399 0.6511 0.0764 0.141 Uiso 0.5 1 d R . P H -2


_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
Ba2 Ba2 4.6281(6) 2_576 ?
Ba2 Ba1 4.4636(4) 1_465 ?
Ba2 O1 2.840(4) 1_465 ?
Ba2 O6 2.863(3) 2_566 ?
Ba2 O5 2.727(4) 2_666 ?
Ba2 O5 2.803(3) 1_465 ?
Ba2 O10 2.692(4) . ?
Ba2 C1 3.183(5) 1_465 ?
Ba2 O11 2.722(5) . ?
Ba2 O13 2.826(5) 1_565 ?
Ba2 O12 2.951(5) . ?
Ba2 O15 2.922(4) 1_565 ?
Ba1 Ba2 4.4636(4) 1_645 ?
Ba1 O1 2.674(4) . ?
Ba1 O7 2.693(4) 2_656 ?
Ba1 O10 2.881(4) 1_645 ?
Ba1 O5AA 2.803(4) 2_755 ?
Ba1 O14 2.738(4) 1_645 ?
Ba1 O6AA 2.820(4) 2_755 ?
Ba1 C23 3.185(5) 1_645 ?
Ba1 C16 3.194(5) 2_755 ?
Ba1 O2 2.982(6) . ?
Ba1 O4 2.848(7) . ?
Ba1 O3 2.804(10) . ?
O1 Ba2 2.840(4) 1_645 ?
O1 C1 1.260(6) . ?
O7 Ba1 2.693(4) 2_656 ?
O7 C8 1.261(6) . ?
O6 Ba2 2.863(3) 2_566 ?
O6 C8 1.255(6) . ?
O5 Ba2 2.727(4) 2_666 ?
O5 Ba2 2.803(3) 1_645 ?
O5 C1 1.257(6) . ?
O10 Ba1 2.881(4) 1_465 ?
O10 C23 1.244(6) . ?
O5AA Ba1 2.803(4) 2_755 ?
O5AA C16 1.239(7) . ?
O14 Ba1 2.738(4) 1_465 ?
O14 C23 1.278(7) . ?
O6AA Ba1 2.819(4) 2_755 ?
O6AA C16 1.261(7) . ?
C6 C7 1.413(7) . ?
C6 C5 1.411(6) . ?
C6 C9 1.518(7) . ?
O8 H8 0.8500 . ?
O8 C9 1.262(7) 1_545 ?
C8 C4 1.523(6) . ?
C7 C10 1.498(6) . ?
C7 C2 1.410(7) . ?
O9 H9 0.8821 . ?
O9 C9 1.244(8) . ?
C1 Ba2 3.183(5) 1_645 ?
C1 C2 1.503(6) . ?
C4 C3 1.394(6) . ?
C4 C5 1.394(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.369(6) . ?
C10 C15 1.357(7) . ?
C10 C11 1.391(7) . ?
C5 C17 1.482(6) . ?
C20 C23 1.485(7) . ?
C20 C19 1.414(8) . ?
C20 C21 1.372(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.406(7) . ?
C23 Ba1 3.185(5) 1_465 ?
C17 C18 1.406(7) . ?
C17 C22 1.398(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.403(7) . ?
C18 H18 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C13 C16 1.525(7) . ?
C13 C12 1.349(8) . ?
C13 C14 1.377(8) . ?
C16 Ba1 3.194(5) 2_755 ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.407(7) . ?
C22 H22 0.9500 . ?
C9 O8 1.262(7) 1_565 ?
O11 H11A 0.8497 . ?
O11 H11B 0.8500 . ?
O13 Ba2 2.826(5) 1_545 ?
O13 H13A 0.8499 . ?
O13 H13B 0.8501 . ?
O12 H12A 0.8502 . ?
O12 H12B 0.8501 . ?
O2 H2A 0.8309 . ?
O2 H2B 0.8690 . ?
O15 Ba2 2.922(4) 1_545 ?
O15 H15A 0.8497 . ?
O15 H15B 0.8501 . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8504 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 N1AA 1.422(6) . ?
O19 C24 1.225(12) . ?
N1AA C24 1.422(6) . ?
N1AA C25 1.422(6) . ?
O3AA H3AA 0.8500 . ?
O3AA H3AB 0.8498 . ?
O4AA H4AA 0.8498 . ?
O4AA H4AB 0.8500 . ?
O3 H3A 0.8502 . ?
O3 H3B 0.8500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O18 H18A 0.8499 . ?
O18 H18B 0.8500 . ?
O17 H17A 0.8496 . ?
O17 H17B 0.8498 . ?

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
Ba1 Ba2 Ba2 108.285(10) 1_465 2_576 ?
O1 Ba2 Ba2 78.99(7) 1_465 2_576 ?
O1 Ba2 Ba1 34.72(7) 1_465 1_465 ?
O1 Ba2 O6 69.83(11) 1_465 2_566 ?
O1 Ba2 C1 23.27(11) 1_465 1_465 ?
O1 Ba2 O12 150.94(12) 1_465 . ?
O1 Ba2 O15 82.37(12) 1_465 1_565 ?
O6 Ba2 Ba2 72.84(8) 2_566 2_576 ?
O6 Ba2 Ba1 63.19(8) 2_566 1_465 ?
O6 Ba2 C1 64.21(12) 2_566 1_465 ?
O6 Ba2 O12 130.74(14) 2_566 . ?
O6 Ba2 O15 137.53(12) 2_566 1_565 ?
O5 Ba2 Ba2 33.71(7) 2_666 2_576 ?
O5 Ba2 Ba2 32.68(7) 1_465 2_576 ?
O5 Ba2 Ba1 77.17(7) 1_465 1_465 ?
O5 Ba2 Ba1 139.53(7) 2_666 1_465 ?
O5 Ba2 O1 112.70(10) 2_666 1_465 ?
O5 Ba2 O1 46.31(10) 1_465 1_465 ?
O5 Ba2 O6 85.47(11) 2_666 2_566 ?
O5 Ba2 O6 65.77(12) 1_465 2_566 ?
O5 Ba2 O5 66.40(12) 2_666 1_465 ?
O5 Ba2 C1 23.14(11) 1_465 1_465 ?
O5 Ba2 C1 89.50(12) 2_666 1_465 ?
O5 Ba2 O13 71.25(14) 2_666 1_565 ?
O5 Ba2 O13 70.24(14) 1_465 1_565 ?
O5 Ba2 O12 152.75(12) 1_465 . ?
O5 Ba2 O12 91.38(11) 2_666 . ?
O5 Ba2 O15 115.80(14) 1_465 1_565 ?
O5 Ba2 O15 135.89(12) 2_666 1_565 ?
O10 Ba2 Ba2 140.66(8) . 2_576 ?
O10 Ba2 Ba1 38.27(8) . 1_465 ?
O10 Ba2 O1 72.80(11) . 1_465 ?
O10 Ba2 O6 72.00(12) . 2_566 ?
O10 Ba2 O5 113.92(11) . 1_465 ?
O10 Ba2 O5 153.58(12) . 2_666 ?
O10 Ba2 C1 92.79(12) . 1_465 ?
O10 Ba2 O11 83.52(14) . . ?
O10 Ba2 O13 134.88(14) . 1_565 ?
O10 Ba2 O12 93.05(11) . . ?
O10 Ba2 O15 69.39(13) . 1_565 ?
C1 Ba2 Ba2 55.79(9) 1_465 2_576 ?
C1 Ba2 Ba1 54.90(9) 1_465 1_465 ?
O11 Ba2 Ba2 97.98(11) . 2_576 ?
O11 Ba2 Ba1 110.88(11) . 1_465 ?
O11 Ba2 O1 134.63(13) . 1_465 ?
O11 Ba2 O6 66.20(14) . 2_566 ?
O11 Ba2 O5 74.68(13) . 2_666 ?
O11 Ba2 O5 119.09(14) . 1_465 ?
O11 Ba2 C1 128.82(14) . 1_465 ?
O11 Ba2 O13 136.12(17) . 1_565 ?
O11 Ba2 O12 65.61(15) . . ?
O11 Ba2 O15 124.78(16) . 1_565 ?
O13 Ba2 Ba2 66.79(10) 1_565 2_576 ?
O13 Ba2 Ba1 112.97(13) 1_565 1_465 ?
O13 Ba2 O1 84.69(15) 1_565 1_465 ?
O13 Ba2 O6 135.55(13) 1_565 2_566 ?
O13 Ba2 C1 77.89(15) 1_565 1_465 ?
O13 Ba2 O12 88.25(16) 1_565 . ?
O13 Ba2 O15 69.22(14) 1_565 1_565 ?
O12 Ba2 Ba2 123.55(9) . 2_576 ?
O12 Ba2 Ba1 128.15(9) . 1_465 ?
O12 Ba2 C1 165.04(14) . 1_465 ?
O15 Ba2 Ba2 133.37(11) 1_565 2_576 ?
O15 Ba2 Ba1 75.56(9) 1_565 1_465 ?
O15 Ba2 C1 100.56(13) 1_565 1_465 ?
O15 Ba2 O12 68.80(15) 1_565 . ?
O1 Ba1 Ba2 37.22(7) . 1_645 ?
O1 Ba1 O7 76.73(11) . 2_656 ?
O1 Ba1 O10 72.40(11) . 1_645 ?
O1 Ba1 O5AA 70.90(12) . 2_755 ?
O1 Ba1 O14 118.18(11) . 1_645 ?
O1 Ba1 O6AA 106.07(13) . 2_755 ?
O1 Ba1 C23 94.82(12) . 1_645 ?
O1 Ba1 C16 88.30(13) . 2_755 ?
O1 Ba1 O2 152.27(15) . . ?
O1 Ba1 O4 96.30(19) . . ?
O1 Ba1 O3 112.2(2) . . ?
O7 Ba1 Ba2 69.98(8) 2_656 1_645 ?
O7 Ba1 O10 75.61(12) 2_656 1_645 ?
O7 Ba1 O5AA 137.21(12) 2_656 2_755 ?
O7 Ba1 O14 91.88(15) 2_656 1_645 ?
O7 Ba1 O6AA 176.88(12) 2_656 2_755 ?
O7 Ba1 C23 85.23(13) 2_656 1_645 ?
O7 Ba1 C16 159.86(13) 2_656 2_755 ?
O7 Ba1 O2 76.47(16) 2_656 . ?
O7 Ba1 O4 83.63(19) 2_656 . ?
O7 Ba1 O3 106.4(2) 2_656 . ?
O10 Ba1 Ba2 35.36(7) 1_645 1_645 ?
O10 Ba1 C23 22.97(12) 1_645 1_645 ?
O10 Ba1 C16 87.15(13) 1_645 2_755 ?
O10 Ba1 O2 107.39(14) 1_645 . ?
O5AA Ba1 Ba2 67.29(8) 2_755 1_645 ?
O5AA Ba1 O10 68.51(13) 2_755 1_645 ?
O5AA Ba1 O6AA 45.81(12) 2_755 2_755 ?
O5AA Ba1 C23 70.71(15) 2_755 1_645 ?
O5AA Ba1 C16 22.66(13) 2_755 2_755 ?
O5AA Ba1 O2 135.86(16) 2_755 . ?
O5AA Ba1 O4 126.47(19) 2_755 . ?
O5AA Ba1 O3 111.3(2) 2_755 . ?
O14 Ba1 Ba2 81.49(9) 1_645 1_645 ?
O14 Ba1 O10 46.16(11) 1_645 1_645 ?
O14 Ba1 O5AA 79.89(16) 1_645 2_755 ?
O14 Ba1 O6AA 88.01(16) 1_645 2_755 ?
O14 Ba1 C23 23.38(13) 1_645 1_645 ?
O14 Ba1 C16 83.31(16) 1_645 2_755 ?
O14 Ba1 O2 69.75(14) 1_645 . ?
O14 Ba1 O4 143.26(19) 1_645 . ?
O14 Ba1 O3 129.1(3) 1_645 . ?
O6AA Ba1 Ba2 113.07(9) 2_755 1_645 ?
O6AA Ba1 O10 106.44(12) 2_755 1_645 ?
O6AA Ba1 C23 95.84(15) 2_755 1_645 ?
O6AA Ba1 C16 23.15(13) 2_755 2_755 ?
O6AA Ba1 O2 100.58(17) 2_755 . ?
O6AA Ba1 O4 94.6(2) 2_755 . ?
C23 Ba1 Ba2 58.18(10) 1_645 1_645 ?
C23 Ba1 C16 82.66(15) 1_645 2_755 ?
C16 Ba1 Ba2 89.94(10) 2_755 1_645 ?
O2 Ba1 Ba2 134.59(14) . 1_645 ?
O2 Ba1 C23 89.94(14) . 1_645 ?
O2 Ba1 C16 119.42(17) . 2_755 ?
O4 Ba1 Ba2 129.60(18) . 1_645 ?
O4 Ba1 O10 158.1(2) . 1_645 ?
O4 Ba1 C23 162.02(19) . 1_645 ?
O4 Ba1 C16 111.7(2) . 2_755 ?
O4 Ba1 O2 73.8(2) . . ?
O3 Ba1 Ba2 149.3(2) . 1_645 ?
O3 Ba1 O10 175.2(2) . 1_645 ?
O3 Ba1 O6AA 71.4(2) . 2_755 ?
O3 Ba1 C23 152.2(3) . 1_645 ?
O3 Ba1 C16 91.6(2) . 2_755 ?
O3 Ba1 O2 69.2(2) . . ?
Ba1 O1 Ba2 108.05(11) . 1_645 ?
C1 O1 Ba2 93.8(3) . 1_645 ?
C1 O1 Ba1 137.6(3) . . ?
C8 O7 Ba1 137.0(3) . 2_656 ?
C8 O6 Ba2 142.7(3) . 2_566 ?
Ba2 O5 Ba2 113.60(12) 2_666 1_645 ?
C1 O5 Ba2 95.6(3) . 1_645 ?
C1 O5 Ba2 150.6(3) . 2_666 ?
Ba2 O10 Ba1 106.37(12) . 1_465 ?
C23 O10 Ba2 159.6(4) . . ?
C23 O10 Ba1 92.4(3) . 1_465 ?
C16 O5AA Ba1 96.7(3) . 2_755 ?
C23 O14 Ba1 98.3(3) . 1_465 ?
C16 O6AA Ba1 95.4(3) . 2_755 ?
C7 C6 C9 119.2(4) . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 C9 119.1(4) . . ?
C9 O8 H8 106.5 1_545 . ?
O7 C8 C4 115.4(4) . . ?
O6 C8 O7 127.0(4) . . ?
O6 C8 C4 117.7(4) . . ?
C6 C7 C10 120.1(4) . . ?
C2 C7 C6 118.4(4) . . ?
C2 C7 C10 121.4(4) . . ?
C9 O9 H9 111.7 . . ?
O1 C1 Ba2 62.9(3) . 1_645 ?
O1 C1 C2 118.5(4) . . ?
O5 C1 Ba2 61.2(2) . 1_645 ?
O5 C1 O1 123.7(4) . . ?
O5 C1 C2 117.7(4) . . ?
C2 C1 Ba2 170.1(3) . 1_645 ?
C3 C4 C8 118.0(4) . . ?
C5 C4 C8 122.8(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.6(4) . . ?
C2 C3 H3 118.7 . . ?
C15 C10 C7 120.2(5) . . ?
C15 C10 C11 119.1(4) . . ?
C11 C10 C7 120.7(5) . . ?
C6 C5 C17 119.5(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C17 121.4(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 119.1(4) . . ?
C19 C20 C23 119.7(5) . . ?
C21 C20 C23 121.5(5) . . ?
C21 C20 C19 118.8(5) . . ?
C10 C15 H15 119.9 . . ?
C10 C15 C14 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
O10 C23 Ba1 64.7(3) . 1_465 ?
O10 C23 O14 122.1(5) . . ?
O10 C23 C20 120.4(5) . . ?
O14 C23 Ba1 58.3(3) . 1_465 ?
O14 C23 C20 117.5(5) . . ?
C20 C23 Ba1 168.8(4) . 1_465 ?
C18 C17 C5 120.0(4) . . ?
C22 C17 C5 121.5(4) . . ?
C22 C17 C18 118.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C12 C13 C16 120.5(5) . . ?
C12 C13 C14 119.9(5) . . ?
C14 C13 C16 119.5(5) . . ?
O5AA C16 Ba1 60.6(3) . 2_755 ?
O5AA C16 O6AA 122.1(5) . . ?
O5AA C16 C13 118.6(5) . . ?
O6AA C16 Ba1 61.5(3) . 2_755 ?
O6AA C16 C13 119.2(5) . . ?
C13 C16 Ba1 176.8(4) . 2_755 ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O8 C9 C6 118.4(6) 1_565 . ?
O9 C9 C6 116.3(5) . . ?
O9 C9 O8 125.2(6) . 1_565 ?
Ba2 O11 H11A 132.4 . . ?
Ba2 O11 H11B 121.9 . . ?
H11A O11 H11B 104.5 . . ?
Ba2 O13 H13A 115.1 1_545 . ?
Ba2 O13 H13B 131.0 1_545 . ?
H13A O13 H13B 104.5 . . ?
Ba2 O12 H12A 126.7 . . ?
Ba2 O12 H12B 115.6 . . ?
H12A O12 H12B 104.5 . . ?
Ba1 O2 H2A 113.5 . . ?
Ba1 O2 H2B 118.9 . . ?
H2A O2 H2B 104.5 . . ?
Ba2 O15 H15A 117.3 1_545 . ?
Ba2 O15 H15B 120.4 1_545 . ?
H15A O15 H15B 104.5 . . ?
Ba1 O4 H4A 116.8 . . ?
Ba1 O4 H4B 123.7 . . ?
H4A O4 H4B 104.5 . . ?
H16A O16 H16B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1AA C26 H26A 109.5 . . ?
N1AA C26 H26B 109.5 . . ?
N1AA C26 H26C 109.5 . . ?
C24 N1AA C26 116.6(9) . . ?
C25 N1AA C26 119.1(5) . . ?
C25 N1AA C24 119.1(5) . . ?
H3AA O3AA H3AB 104.5 . . ?
H4AA O4AA H4AB 109.5 . . ?
Ba1 O3 H3A 103.0 . . ?
Ba1 O3 H3B 142.5 . . ?
H3A O3 H3B 104.5 . . ?
O19 C24 N1AA 120.4(9) . . ?
O19 C24 H24 119.8 . . ?
N1AA C24 H24 119.8 . . ?
N1AA C25 H25A 109.5 . . ?
N1AA C25 H25B 109.5 . . ?
N1AA C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H18A O18 H18B 109.5 . . ?
H17A O17 H17B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT420_shelxt_a            
;
PROBLEM: D-H Without Acceptor       O2       --H2A            Please Check 
RESPONSE: 
Hydrogen bond network was formed were possible
;
_vrf_PLAT780_shelxt_a            
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: 
All atoms are properly identified and formed a proper connected set. 
;
_vrf_PLAT971_shelxt_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Ba2             2.53 eA-3  
RESPONSE: 
Residual electrondensity around heavy atoms is common and might be caused by absorption correction problem
;
_vrf_PLAT973_shelxt_a            
;
PROBLEM: Check Calcd Positive Resid. Density on       Ba2       3.12 eA-3  
RESPONSE: 
Residual electrondensity around heavy atoms is common and might be caused by absorption correction problem
;
####################################################################### 
# 
# 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_baprrf
_database_code_depnum_ccdc_archive 'CCDC 1849704'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26.5 H25.5 Ba2 N1.5 O11'
_chemical_formula_sum            'C26.50 H25.50 Ba2 N1.50 O11'
_chemical_formula_weight         815.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.44352(15)
_cell_length_b                   17.2735(2)
_cell_length_c                   14.1871(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.3020(13)
_cell_angle_gamma                90
_cell_volume                     2802.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11144
_cell_measurement_temperature    120.03(10)
_cell_measurement_theta_max      73.2550
_cell_measurement_theta_min      4.0120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.270
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -9 0.1011
1 -1 9 0.0704
0 11 -1 0.3127
0 -11 -1 0.3035
-7 0 1 0.0673
7 0 -1 0.0214

_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.464
_diffrn_reflns_theta_min         3.866
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  29.00   1.00    1.00    --  -42.37  38.00-150.00   79
  2  ω   -124.00 -79.00   1.00    1.00    --  -42.37 -99.00-180.00   45
  3  ω   -124.00 -79.00   1.00    1.00    --  -42.37 -99.00-120.00   45
  4  ω     17.00 112.00   1.00    1.00    --   42.37  57.00-120.00   95
  5  ω     30.00  91.00   1.00    3.00    --  103.32 -30.00-120.00   61
  6  ω     30.00  91.00   1.00    3.00    --  103.32 -30.00   0.00   61
  7  ω     20.00 108.00   1.00    3.00    --  103.32 -94.00-180.00   88
  8  ω     33.00  98.00   1.00    3.00    --  103.32 -45.00  60.00   65
  9  ω     79.00 174.00   1.00    3.00    --  103.32  45.00  60.00   95
 10  ω     20.00 108.00   1.00    3.00    --  103.32 -94.00-120.00   88
 11  ω     33.00  98.00   1.00    3.00    --  103.32 -45.00 -60.00   65
 12  ω     33.00  98.00   1.00    3.00    --  103.32 -45.00 150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             5518
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+0.0975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O10(0.5) H10A(0.5) H10B(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) N1(0.5) C23(0.5) H23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 O9(0.5)
 Fixed Uiso: H8A(0.041) H8B(0.041) H17(0.019) H6(0.022) H13(0.017) H18(0.019)
 H20(0.019) H5(0.019) H10(0.018) H7(0.02) H21(0.018) H11(0.017) H14(0.019)
 H1A(0.027) H1B(0.027) H27A(0.059) H27B(0.059) H27C(0.059) H28A(0.067)
 H28B(0.067) H28C(0.067) H26(0.055) H10A(0.065) H10B(0.065) H25A(0.182)
 H25B(0.182) H25C(0.182) H23(0.081) H24A(0.096) H24B(0.096) H24C(0.096)
 Fixed X: H8A(0.6868) H8B(0.6509) H17(0.902) H6(1.1273) H13(0.7949)
 H18(0.8109) H20(0.6155) H5(1.0311) H10(0.6857) H7(1.0209) H21(0.6939)
 H11(0.5963) H14(0.8852) H1A(0.5284) H1B(0.5719) H27A(1.0777) H27B(1.0112)
 H27C(1.1249) H28A(1.098) H28B(0.9764) H28C(1.068) H26(0.8267) H10A(0.1774)
 H10B(0.2122) H25A(0.1898) H25B(0.0739) H25C(0.0839) H23(0.1185) H24A(-0.076)
 H24B(-0.0947) H24C(-0.1047)
 Fixed Y: H8A(0.6295) H8B(0.7067) H17(0.8539) H6(0.6435) H13(0.3256)
 H18(0.9742) H20(0.8892) H5(0.7608) H10(0.5517) H7(0.5321) H21(0.7659)
 H11(0.4349) H14(0.4427) H1A(0.4238) H1B(0.4324) H27A(0.2513) H27B(0.2674)
 H27C(0.2134) H28A(0.075) H28B(0.0543) H28C(0.1101) H26(0.1151) H10A(0.6425)
 H10B(0.6681) H25A(0.4711) H25B(0.4473) H25C(0.4301) H23(0.6469) H24A(0.609)
 H24B(0.5229) H24C(0.5401)
 Fixed Z: H8A(0.5441) H8B(0.559) H17(0.1682) H6(0.2692) H13(0.2533)
 H18(0.1816) H20(0.3907) H5(0.2879) H10(0.0906) H7(0.2301) H21(0.3665)
 H11(0.0514) H14(0.2944) H1A(0.2902) H1B(0.2959) H27A(0.5457) H27B(0.4462)
 H27C(0.4516) H28A(0.5058) H28B(0.5517) H28C(0.6064) H26(0.4762) H10A(0.4204)
 H10B(0.5111) H25A(0.5266) H25B(0.5791) H25C(0.4689) H23(0.4653) H24A(0.4705)
 H24B(0.4312) H24C(0.5414)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ba1 Ba 0.59252(2) 0.19523(2) 0.35759(2) 0.01031(11) Uani 1 1 d . U . . .
Ba2 Ba 0.46503(2) 0.61700(2) 0.41996(2) 0.01416(11) Uani 1 1 d . U . . .
O7 O 0.6001(2) 0.64081(19) 0.2672(2) 0.0160(6) Uani 1 1 d . U . . .
O12 O 0.6660(3) 1.07365(17) 0.2392(2) 0.0172(6) Uani 1 1 d . U . . .
O13 O 0.6117(3) 1.03755(19) 0.3810(3) 0.0254(7) Uani 1 1 d . U . . .
O11 O 0.6442(3) 0.69558(17) 0.1315(2) 0.0174(7) Uani 1 1 d . U . . .
O2 O 0.6419(3) 0.23787(18) 0.1821(2) 0.0190(6) Uani 1 1 d . U . . .
O3 O 0.5718(3) 0.28542(19) 0.0465(2) 0.0192(6) Uani 1 1 d . U . . .
O1 O 0.5703(3) 0.34811(19) 0.3809(3) 0.0254(7) Uani 1 1 d . U . . .
O8 O 0.6712(3) 0.6735(2) 0.5164(3) 0.0274(7) Uani 1 1 d . U . . .
H8A H 0.6868 0.6295 0.5441 0.041 Uiso 1 1 d R . . . .
H8B H 0.6509 0.7067 0.5590 0.041 Uiso 1 1 d R . . . .
C17 C 0.8420(4) 0.8605(3) 0.2119(3) 0.0161(8) Uani 1 1 d . U . . .
H17 H 0.9020 0.8539 0.1682 0.019 Uiso 1 1 calc R . . . .
C6 C 1.0447(4) 0.6461(3) 0.2602(3) 0.0182(9) Uani 1 1 d . U . . .
H6 H 1.1273 0.6435 0.2692 0.022 Uiso 1 1 calc R . . . .
C13 C 0.7729(3) 0.3716(2) 0.2204(3) 0.0142(8) Uani 1 1 d . U . . .
H13 H 0.7949 0.3256 0.2533 0.017 Uiso 1 1 calc R . . . .
C18 C 0.7898(4) 0.9326(2) 0.2213(3) 0.0157(8) Uani 1 1 d . U . . .
H18 H 0.8109 0.9742 0.1816 0.019 Uiso 1 1 calc R . . . .
C20 C 0.6719(4) 0.8818(2) 0.3441(3) 0.0155(8) Uani 1 1 d . U . . .
H20 H 0.6155 0.8892 0.3907 0.019 Uiso 1 1 calc R . . . .
O4 O 0.8174(4) 0.2167(4) 0.4297(4) 0.0563(13) Uani 1 1 d . U . . .
C5 C 0.9874(4) 0.7159(3) 0.2707(3) 0.0155(8) Uani 1 1 d . U . . .
H5 H 1.0311 0.7608 0.2879 0.019 Uiso 1 1 calc R . . . .
C9 C 0.7965(3) 0.5101(2) 0.1962(3) 0.0128(8) Uani 1 1 d . U . . .
C10 C 0.7085(4) 0.5060(2) 0.1238(3) 0.0148(8) Uani 1 1 d . U . . .
H10 H 0.6857 0.5517 0.0906 0.018 Uiso 1 1 calc R . . . .
C22 C 0.6559(3) 1.0240(2) 0.3047(3) 0.0145(8) Uani 1 1 d . U . . .
C4 C 0.8664(3) 0.7213(2) 0.2564(3) 0.0135(8) Uani 1 1 d . U . . .
C7 C 0.9813(4) 0.5801(3) 0.2364(3) 0.0165(8) Uani 1 1 d . U . . .
H7 H 1.0209 0.5321 0.2301 0.020 Uiso 1 1 calc R . . . .
C21 C 0.7204(4) 0.8085(2) 0.3309(3) 0.0149(8) Uani 1 1 d . U . . .
H21 H 0.6939 0.7659 0.3665 0.018 Uiso 1 1 calc R . . . .
C8 C 0.8591(3) 0.5832(2) 0.2214(3) 0.0127(8) Uani 1 1 d . U . . .
C11 C 0.6551(4) 0.4365(2) 0.1005(3) 0.0138(8) Uani 1 1 d . U . . .
H11 H 0.5963 0.4349 0.0514 0.017 Uiso 1 1 calc R . . . .
C3 C 0.8021(3) 0.6540(2) 0.2312(3) 0.0109(7) Uani 1 1 d . U . . .
C16 C 0.8070(4) 0.7974(2) 0.2663(3) 0.0139(8) Uani 1 1 d . U . . .
C14 C 0.8271(3) 0.4414(3) 0.2447(3) 0.0155(8) Uani 1 1 d . U . . .
H14 H 0.8852 0.4427 0.2944 0.019 Uiso 1 1 calc R . . . .
C15 C 0.6289(4) 0.2927(2) 0.1241(3) 0.0137(8) Uani 1 1 d . U . . .
C1 C 0.5466(4) 0.4149(3) 0.3552(4) 0.0228(9) Uani 1 1 d D U . . .
H1A H 0.5284 0.4238 0.2902 0.027 Uiso 0.50(5) 1 calc R . P A 1
H1B H 0.5719 0.4324 0.2959 0.027 Uiso 0.50(5) 1 calc R . P A 2
C12 C 0.6867(4) 0.3685(2) 0.1483(3) 0.0131(8) Uani 1 1 d . U . . .
N2 N 0.9813(4) 0.1615(3) 0.4979(3) 0.0351(11) Uani 1 1 d . U . . .
C2 C 0.6718(3) 0.6635(2) 0.2087(3) 0.0108(7) Uani 1 1 d . U . . .
C19 C 0.7062(4) 0.9440(2) 0.2892(3) 0.0146(8) Uani 1 1 d . U . . .
C27 C 1.0548(5) 0.2289(4) 0.4842(4) 0.0394(14) Uani 1 1 d . U . . .
H27A H 1.0777 0.2513 0.5457 0.059 Uiso 1 1 calc GR . . . .
H27B H 1.0112 0.2674 0.4462 0.059 Uiso 1 1 calc GR . . . .
H27C H 1.1249 0.2134 0.4516 0.059 Uiso 1 1 calc GR . . . .
C28 C 1.0353(6) 0.0948(5) 0.5442(5) 0.0447(14) Uani 1 1 d . U . . .
H28A H 1.0980 0.0750 0.5058 0.067 Uiso 1 1 calc GR . . . .
H28B H 0.9764 0.0543 0.5517 0.067 Uiso 1 1 calc GR . . . .
H28C H 1.0680 0.1101 0.6064 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.8698(5) 0.1614(5) 0.4678(4) 0.0456(15) Uani 1 1 d . U . . .
H26 H 0.8267 0.1151 0.4762 0.055 Uiso 1 1 calc R . . . .
O10 O 0.2231(8) 0.6289(7) 0.4706(8) 0.043(2) Uani 0.5 1 d . U P A 2
H10A H 0.1774 0.6425 0.4204 0.065 Uiso 0.5 1 d GR . P A 2
H10B H 0.2122 0.6681 0.5111 0.065 Uiso 0.5 1 d GR . P A 2
O6 O 0.545(4) 0.4723(6) 0.4112(8) 0.043(5) Uani 0.50(5) 1 d D U P A 1
O5 O 0.489(2) 0.4608(10) 0.4060(9) 0.034(4) Uani 0.50(5) 1 d D U P A 2
C25 C 0.105(3) 0.4664(16) 0.520(3) 0.121(11) Uani 0.5 1 d D U P A -1
H25A H 0.1898 0.4711 0.5266 0.182 Uiso 0.5 1 calc R . P A -1
H25B H 0.0739 0.4473 0.5791 0.182 Uiso 0.5 1 calc R . P A -1
H25C H 0.0839 0.4301 0.4689 0.182 Uiso 0.5 1 calc R . P A -1
N1 N 0.0556(12) 0.5395(9) 0.4986(11) 0.067(3) Uani 0.5 1 d D U P A -1
C23 C 0.1424(15) 0.5955(13) 0.4798(13) 0.067(4) Uani 0.5 1 d D U P A -1
H23 H 0.1185 0.6469 0.4653 0.081 Uiso 0.5 1 calc R . P A -1
C24 C -0.0638(14) 0.5539(13) 0.4844(15) 0.064(4) Uani 0.5 1 d D U P A -1
H24A H -0.0760 0.6090 0.4705 0.096 Uiso 0.5 1 calc R . P A -1
H24B H -0.0947 0.5229 0.4312 0.096 Uiso 0.5 1 calc R . P A -1
H24C H -0.1047 0.5401 0.5414 0.096 Uiso 0.5 1 calc R . P A -1
O9 O 0.2427(14) 0.5807(15) 0.4814(13) 0.097(5) Uani 0.5 1 d . U P A -1


_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
Ba1 Ba2 4.5913(3) 3_666 ?
Ba1 Ba2 4.1901(3) 2_645 ?
Ba1 O7 2.926(3) 2_645 ?
Ba1 O12 2.838(3) 1_545 ?
Ba1 O13 2.752(3) 1_545 ?
Ba1 O11 2.719(3) 2_645 ?
Ba1 O2 2.679(3) . ?
Ba1 O3 2.721(3) 4_566 ?
Ba1 O1 2.675(3) . ?
Ba1 O4 2.755(4) . ?
Ba1 C22 3.144(4) 1_545 ?
Ba1 C2 3.179(4) 2_645 ?
Ba2 O7 2.743(3) . ?
Ba2 O12 2.764(3) 2_645 ?
Ba2 O2 2.794(3) 2_655 ?
Ba2 O3 2.980(3) 2_655 ?
Ba2 O1 2.933(4) 3_666 ?
Ba2 O8 2.852(4) . ?
Ba2 O10 2.895(9) . ?
Ba2 O6 2.667(13) . ?
Ba2 O6 2.856(14) 3_666 ?
Ba2 O5 2.841(12) 3_666 ?
Ba2 O5 2.720(15) . ?
Ba2 O9 2.793(16) . ?
O7 Ba1 2.926(3) 2_655 ?
O7 C2 1.252(5) . ?
O12 Ba1 2.838(3) 1_565 ?
O12 Ba2 2.764(3) 2_655 ?
O12 C22 1.273(6) . ?
O13 Ba1 2.752(3) 1_565 ?
O13 C22 1.236(6) . ?
O11 Ba1 2.719(3) 2_655 ?
O11 C2 1.257(5) . ?
O2 Ba2 2.794(3) 2_645 ?
O2 C15 1.259(6) . ?
O3 Ba1 2.721(3) 4_565 ?
O3 Ba2 2.981(3) 2_645 ?
O3 C15 1.263(6) . ?
O1 Ba2 2.933(4) 3_666 ?
O1 C1 1.237(6) . ?
O8 H8A 0.8714 . ?
O8 H8B 0.8712 . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C17 C16 1.403(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(7) . ?
C6 C7 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(6) . ?
C13 C12 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(6) . ?
C20 C19 1.392(6) . ?
O4 C26 1.240(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.394(6) . ?
C9 C10 1.411(6) . ?
C9 C8 1.489(6) . ?
C9 C14 1.408(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(6) . ?
C22 Ba1 3.143(4) 1_565 ?
C22 C19 1.517(6) . ?
C4 C3 1.414(6) . ?
C4 C16 1.490(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.391(6) . ?
C8 C3 1.396(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C3 C2 1.521(5) . ?
C14 H14 0.9500 . ?
C15 Ba2 3.272(4) 2_645 ?
C15 C12 1.500(6) . ?
C1 Ba2 3.245(5) 3_666 ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 O6 1.271(7) . ?
C1 O5 1.271(7) . ?
N2 C27 1.454(8) . ?
N2 C28 1.451(10) . ?
N2 C26 1.329(8) . ?
C2 Ba1 3.179(4) 2_655 ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26 0.9500 . ?
O10 H10A 0.8977 . ?
O10 H10B 0.9002 . ?
O6 Ba2 2.856(14) 3_666 ?
O5 Ba2 2.841(12) 3_666 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 N1 1.408(17) . ?
N1 C23 1.420(16) . ?
N1 C24 1.396(15) . ?
C23 H23 0.9500 . ?
C23 O9 1.18(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
Ba2 Ba1 Ba2 148.465(7) 2_645 3_666 ?
O7 Ba1 Ba2 121.16(6) 2_645 3_666 ?
O7 Ba1 Ba2 40.69(6) 2_645 2_645 ?
O7 Ba1 C22 74.26(10) 2_645 1_545 ?
O7 Ba1 C2 23.20(10) 2_645 2_645 ?
O12 Ba1 Ba2 169.65(6) 1_545 3_666 ?
O12 Ba1 Ba2 40.91(7) 1_545 2_645 ?
O12 Ba1 O7 68.79(9) 1_545 2_645 ?
O12 Ba1 C22 23.88(11) 1_545 1_545 ?
O12 Ba1 C2 89.90(10) 1_545 2_645 ?
O13 Ba1 Ba2 128.99(8) 1_545 3_666 ?
O13 Ba1 Ba2 78.63(8) 1_545 2_645 ?
O13 Ba1 O7 79.01(11) 1_545 2_645 ?
O13 Ba1 O12 46.74(10) 1_545 1_545 ?
O13 Ba1 O4 91.11(17) 1_545 . ?
O13 Ba1 C22 22.98(12) 1_545 1_545 ?
O13 Ba1 C2 86.28(11) 1_545 2_645 ?
O11 Ba1 Ba2 77.80(7) 2_645 3_666 ?
O11 Ba1 Ba2 86.26(7) 2_645 2_645 ?
O11 Ba1 O7 46.15(9) 2_645 2_645 ?
O11 Ba1 O12 110.79(9) 2_645 1_545 ?
O11 Ba1 O13 94.02(10) 2_645 1_545 ?
O11 Ba1 O3 79.48(10) 2_645 4_566 ?
O11 Ba1 O4 153.65(13) 2_645 . ?
O11 Ba1 C22 104.80(10) 2_645 1_545 ?
O11 Ba1 C2 22.95(11) 2_645 2_645 ?
O2 Ba1 Ba2 119.09(7) . 3_666 ?
O2 Ba1 Ba2 41.07(7) . 2_645 ?
O2 Ba1 O7 73.01(9) . 2_645 ?
O2 Ba1 O12 64.84(10) . 1_545 ?
O2 Ba1 O13 111.45(10) . 1_545 ?
O2 Ba1 O11 107.45(10) . 2_645 ?
O2 Ba1 O3 155.78(10) . 4_566 ?
O2 Ba1 O4 94.56(13) . . ?
O2 Ba1 C22 88.71(11) . 1_545 ?
O2 Ba1 C2 90.34(10) . 2_645 ?
O3 Ba1 Ba2 38.33(7) 4_566 3_666 ?
O3 Ba1 Ba2 161.58(7) 4_566 2_645 ?
O3 Ba1 O7 122.83(9) 4_566 2_645 ?
O3 Ba1 O12 135.52(9) 4_566 1_545 ?
O3 Ba1 O13 90.71(11) 4_566 1_545 ?
O3 Ba1 O4 74.63(13) 4_566 . ?
O3 Ba1 C22 112.38(11) 4_566 1_545 ?
O3 Ba1 C2 101.15(11) 4_566 2_645 ?
O1 Ba1 Ba2 114.99(8) . 2_645 ?
O1 Ba1 Ba2 36.93(8) . 3_666 ?
O1 Ba1 O7 108.60(11) . 2_645 ?
O1 Ba1 O12 146.70(10) . 1_545 ?
O1 Ba1 O13 165.90(12) . 1_545 ?
O1 Ba1 O11 83.74(10) . 2_645 ?
O1 Ba1 O2 82.42(10) . . ?
O1 Ba1 O3 75.19(11) . 4_566 ?
O1 Ba1 O4 85.04(17) . . ?
O1 Ba1 C22 169.26(11) . 1_545 ?
O1 Ba1 C2 96.49(11) . 2_645 ?
O4 Ba1 Ba2 78.91(13) . 3_666 ?
O4 Ba1 Ba2 120.08(11) . 2_645 ?
O4 Ba1 O7 159.58(14) . 2_645 ?
O4 Ba1 O12 91.39(15) . 1_545 ?
O4 Ba1 C22 89.66(16) . 1_545 ?
O4 Ba1 C2 175.02(13) . 2_645 ?
C22 Ba1 Ba2 150.42(8) 1_545 3_666 ?
C22 Ba1 Ba2 60.08(8) 1_545 2_645 ?
C22 Ba1 C2 89.58(10) 1_545 2_645 ?
C2 Ba1 Ba2 99.46(8) 2_645 3_666 ?
C2 Ba1 Ba2 63.54(8) 2_645 2_645 ?
O7 Ba2 O12 72.50(9) . 2_645 ?
O7 Ba2 O2 74.19(9) . 2_655 ?
O7 Ba2 O3 93.87(9) . 2_655 ?
O7 Ba2 O1 146.54(10) . 3_666 ?
O7 Ba2 O8 81.16(10) . . ?
O7 Ba2 O10 139.5(3) . . ?
O7 Ba2 O6 141.9(7) . 3_666 ?
O7 Ba2 O5 131.9(4) . 3_666 ?
O7 Ba2 O9 146.0(4) . . ?
O12 Ba2 O2 64.36(9) 2_645 2_655 ?
O12 Ba2 O3 108.61(9) 2_645 2_655 ?
O12 Ba2 O1 138.73(10) 2_645 3_666 ?
O12 Ba2 O8 153.66(10) 2_645 . ?
O12 Ba2 O10 74.3(2) 2_645 . ?
O12 Ba2 O6 120.0(6) 2_645 3_666 ?
O12 Ba2 O5 131.0(6) 2_645 3_666 ?
O12 Ba2 O9 73.9(4) 2_645 . ?
O2 Ba2 O3 44.89(9) 2_655 2_655 ?
O2 Ba2 O1 105.72(10) 2_655 3_666 ?
O2 Ba2 O8 109.22(10) 2_655 . ?
O2 Ba2 O10 70.9(3) 2_655 . ?
O2 Ba2 O6 143.7(6) 2_655 3_666 ?
O2 Ba2 O5 149.88(13) 2_655 3_666 ?
O1 Ba2 O3 67.66(9) 3_666 2_655 ?
O1 Ba2 O8 67.10(11) 3_666 . ?
O8 Ba2 O3 73.08(10) . 2_655 ?
O10 Ba2 O3 75.4(2) . 2_655 ?
O10 Ba2 O1 64.9(2) . 3_666 ?
O10 Ba2 O8 129.6(2) . . ?
O6 Ba2 O7 84.1(6) . . ?
O6 Ba2 O12 83.4(5) . 2_645 ?
O6 Ba2 O2 145.1(3) . 2_655 ?
O6 Ba2 O3 112.50(16) 3_666 2_655 ?
O6 Ba2 O3 166.7(7) . 2_655 ?
O6 Ba2 O1 44.85(15) 3_666 3_666 ?
O6 Ba2 O1 107.4(3) . 3_666 ?
O6 Ba2 O8 93.6(8) . . ?
O6 Ba2 O8 81.0(7) 3_666 . ?
O6 Ba2 O6 63.8(6) . 3_666 ?
O6 Ba2 O9 97.1(10) . . ?
O5 Ba2 O7 91.6(3) . . ?
O5 Ba2 O12 74.1(5) . 2_645 ?
O5 Ba2 O2 138.4(5) . 2_655 ?
O5 Ba2 O3 110.2(3) 3_666 2_655 ?
O5 Ba2 O3 174.4(2) . 2_655 ?
O5 Ba2 O1 44.58(17) 3_666 3_666 ?
O5 Ba2 O1 107.0(2) . 3_666 ?
O5 Ba2 O8 68.0(6) 3_666 . ?
O5 Ba2 O8 106.8(6) . . ?
O5 Ba2 O10 101.0(6) . . ?
O5 Ba2 O10 87.8(5) 3_666 . ?
O5 Ba2 O5 65.0(6) . 3_666 ?
O9 Ba2 O2 86.8(5) . 2_655 ?
O9 Ba2 O3 91.9(6) . 2_655 ?
O9 Ba2 O1 65.4(4) . 3_666 ?
O9 Ba2 O8 132.3(4) . . ?
O9 Ba2 O6 63.1(9) . 3_666 ?
Ba2 O7 Ba1 95.26(9) . 2_655 ?
C2 O7 Ba1 89.8(2) . 2_655 ?
C2 O7 Ba2 167.1(3) . . ?
Ba2 O12 Ba1 96.83(9) 2_655 1_565 ?
C22 O12 Ba1 91.7(3) . 1_565 ?
C22 O12 Ba2 135.8(3) . 2_655 ?
C22 O13 Ba1 96.6(3) . 1_565 ?
Ba1 O11 Ba2 59.67(6) 2_655 . ?
C2 O11 Ba1 99.5(2) . 2_655 ?
C2 O11 Ba2 40.5(2) . . ?
Ba1 O2 Ba2 99.89(10) . 2_645 ?
C15 O2 Ba1 142.2(3) . . ?
C15 O2 Ba2 100.7(3) . 2_645 ?
Ba1 O3 Ba2 107.18(11) 4_565 2_645 ?
C15 O3 Ba1 141.6(3) . 4_565 ?
C15 O3 Ba2 91.7(3) . 2_645 ?
Ba1 O1 Ba2 109.85(12) . 3_666 ?
C1 O1 Ba1 154.9(3) . . ?
C1 O1 Ba2 93.1(3) . 3_666 ?
Ba2 O8 H8A 93.9 . . ?
Ba2 O8 H8B 108.6 . . ?
H8A O8 H8B 108.5 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(4) . . ?
C26 O4 Ba1 119.2(5) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C10 C9 C8 122.7(4) . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 C8 119.3(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
O12 C22 Ba1 64.5(2) . 1_565 ?
O12 C22 C19 117.5(4) . . ?
O13 C22 Ba1 60.4(2) . 1_565 ?
O13 C22 O12 124.3(4) . . ?
O13 C22 C19 118.1(4) . . ?
C19 C22 Ba1 170.0(3) . 1_565 ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C16 119.9(4) . . ?
C3 C4 C16 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C20 C21 H21 119.6 . . ?
C16 C21 C20 120.7(4) . . ?
C16 C21 H21 119.6 . . ?
C7 C8 C9 118.0(4) . . ?
C3 C8 C9 123.0(3) . . ?
C3 C8 C7 119.0(4) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C4 C3 C2 117.5(3) . . ?
C8 C3 C4 120.3(4) . . ?
C8 C3 C2 122.1(4) . . ?
C17 C16 C4 119.5(4) . . ?
C21 C16 C17 118.9(4) . . ?
C21 C16 C4 121.6(4) . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
O2 C15 Ba2 57.0(2) . 2_645 ?
O2 C15 O3 122.5(4) . . ?
O2 C15 C12 117.9(4) . . ?
O3 C15 Ba2 65.6(2) . 2_645 ?
O3 C15 C12 119.6(4) . . ?
C12 C15 Ba2 172.6(3) . 2_645 ?
Ba2 C1 H1A 165.0 3_666 . ?
Ba2 C1 H1B 161.9 3_666 . ?
O1 C1 Ba2 64.5(3) . 3_666 ?
O1 C1 H1A 118.2 . . ?
O1 C1 H1B 119.1 . . ?
O1 C1 O6 123.5(8) . . ?
O1 C1 O5 121.8(7) . . ?
O6 C1 Ba2 61.1(7) . 3_666 ?
O6 C1 H1A 118.2 . . ?
O5 C1 Ba2 60.4(6) . 3_666 ?
O5 C1 H1B 119.1 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 C15 119.6(4) . . ?
C11 C12 C15 121.3(4) . . ?
C28 N2 C27 117.3(5) . . ?
C26 N2 C27 120.7(6) . . ?
C26 N2 C28 122.0(6) . . ?
O7 C2 Ba1 67.0(2) . 2_655 ?
O7 C2 O11 124.5(4) . . ?
O7 C2 C3 119.4(4) . . ?
O11 C2 Ba1 57.5(2) . 2_655 ?
O11 C2 C3 116.1(4) . . ?
C3 C2 Ba1 173.5(3) . 2_655 ?
C18 C19 C22 120.1(4) . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 C22 120.3(4) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C26 N2 125.5(7) . . ?
O4 C26 H26 117.2 . . ?
N2 C26 H26 117.2 . . ?
Ba2 O10 H10A 110.8 . . ?
Ba2 O10 H10B 111.7 . . ?
H10A O10 H10B 102.5 . . ?
Ba2 O6 Ba2 116.2(6) . 3_666 ?
C1 O6 Ba2 96.0(7) . 3_666 ?
C1 O6 Ba2 140.6(13) . . ?
Ba2 O5 Ba2 115.0(6) . 3_666 ?
C1 O5 Ba2 96.7(6) . 3_666 ?
C1 O5 Ba2 135.8(13) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
C25 N1 C23 112(2) . . ?
C24 N1 C25 124.7(16) . . ?
C24 N1 C23 122.6(16) . . ?
N1 C23 H23 118.7 . . ?
O9 C23 N1 123(2) . . ?
O9 C23 H23 118.7 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 O9 Ba2 147.8(19) . . ?

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
Ba1 O7 C2 O11 0.0(4) 2_655 . . . ?
Ba1 O7 C2 C3 178.7(3) 2_655 . . . ?
Ba1 O12 C22 O13 8.3(5) 1_565 . . . ?
Ba1 O12 C22 C19 -169.0(3) 1_565 . . . ?
Ba1 O13 C22 O12 -8.6(5) 1_565 . . . ?
Ba1 O13 C22 C19 168.7(3) 1_565 . . . ?
Ba1 O11 C2 O7 0.0(4) 2_655 . . . ?
Ba1 O11 C2 C3 -178.7(3) 2_655 . . . ?
Ba1 O2 C15 Ba2 -122.0(5) . . . 2_645 ?
Ba1 O2 C15 O3 -117.3(5) . . . . ?
Ba1 O2 C15 C12 64.3(6) . . . . ?
Ba1 O3 C15 Ba2 -120.9(4) 4_565 . . 2_645 ?
Ba1 O3 C15 O2 -125.2(4) 4_565 . . . ?
Ba1 O3 C15 C12 53.2(6) 4_565 . . . ?
Ba1 O1 C1 Ba2 156.7(8) . . . 3_666 ?
Ba1 O1 C1 O6 173(2) . . . . ?
Ba1 O1 C1 O5 136.8(18) . . . . ?
Ba1 O4 C26 N2 173.7(5) . . . . ?
Ba1 C22 C19 C18 -79.8(19) 1_565 . . . ?
Ba1 C22 C19 C20 98.4(18) 1_565 . . . ?
Ba2 O7 C2 Ba1 -113.4(12) . . . 2_655 ?
Ba2 O7 C2 O11 -113.3(11) . . . . ?
Ba2 O7 C2 C3 65.3(13) . . . . ?
Ba2 O12 C22 Ba1 -101.6(3) 2_655 . . 1_565 ?
Ba2 O12 C22 O13 -93.2(5) 2_655 . . . ?
Ba2 O12 C22 C19 89.4(4) 2_655 . . . ?
Ba2 O11 C2 Ba1 10.3(3) . . . 2_655 ?
Ba2 O11 C2 O7 10.3(2) . . . . ?
Ba2 O11 C2 C3 -168.4(5) . . . . ?
Ba2 O2 C15 O3 4.7(5) 2_645 . . . ?
Ba2 O2 C15 C12 -173.7(3) 2_645 . . . ?
Ba2 O3 C15 O2 -4.3(4) 2_645 . . . ?
Ba2 O3 C15 C12 174.1(3) 2_645 . . . ?
Ba2 O1 C1 O6 17(2) 3_666 . . . ?
Ba2 O1 C1 O5 -19.9(17) 3_666 . . . ?
Ba2 C1 O6 Ba2 -146(4) 3_666 . . . ?
Ba2 C1 O5 Ba2 137(3) 3_666 . . . ?
O12 C22 C19 C18 19.1(6) . . . . ?
O12 C22 C19 C20 -162.7(4) . . . . ?
O13 C22 C19 C18 -158.4(4) . . . . ?
O13 C22 C19 C20 19.9(6) . . . . ?
O2 C15 C12 C13 14.8(6) . . . . ?
O2 C15 C12 C11 -164.6(4) . . . . ?
O3 C15 C12 C13 -163.7(4) . . . . ?
O3 C15 C12 C11 16.9(6) . . . . ?
O1 C1 O6 Ba2 -17(2) . . . 3_666 ?
O1 C1 O6 Ba2 -163(2) . . . . ?
O1 C1 O5 Ba2 157.6(13) . . . . ?
O1 C1 O5 Ba2 20.7(17) . . . 3_666 ?
C17 C18 C19 C20 -2.9(7) . . . . ?
C17 C18 C19 C22 175.3(4) . . . . ?
C6 C5 C4 C3 0.3(7) . . . . ?
C6 C5 C4 C16 -178.8(4) . . . . ?
C6 C7 C8 C9 -179.9(4) . . . . ?
C6 C7 C8 C3 -0.2(7) . . . . ?
C18 C17 C16 C4 -178.6(4) . . . . ?
C18 C17 C16 C21 -1.0(7) . . . . ?
C20 C21 C16 C17 -2.3(7) . . . . ?
C20 C21 C16 C4 175.2(4) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C5 C4 C3 C8 0.4(7) . . . . ?
C5 C4 C3 C2 -175.3(4) . . . . ?
C5 C4 C16 C17 56.3(6) . . . . ?
C5 C4 C16 C21 -121.1(5) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C9 C8 C3 C4 179.2(4) . . . . ?
C9 C8 C3 C2 -5.2(7) . . . . ?
C10 C9 C8 C7 -135.5(4) . . . . ?
C10 C9 C8 C3 44.8(6) . . . . ?
C10 C9 C14 C13 1.0(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C10 C11 C12 C15 179.6(4) . . . . ?
C4 C3 C2 O7 -105.9(5) . . . . ?
C4 C3 C2 O11 72.8(5) . . . . ?
C7 C6 C5 C4 -0.9(7) . . . . ?
C7 C8 C3 C4 -0.5(6) . . . . ?
C7 C8 C3 C2 175.1(4) . . . . ?
C21 C20 C19 C18 -0.4(7) . . . . ?
C21 C20 C19 C22 -178.6(4) . . . . ?
C8 C9 C10 C11 177.8(4) . . . . ?
C8 C9 C14 C13 -177.7(4) . . . . ?
C8 C3 C2 O7 78.5(5) . . . . ?
C8 C3 C2 O11 -102.8(5) . . . . ?
C3 C4 C16 C17 -122.7(5) . . . . ?
C3 C4 C16 C21 59.8(6) . . . . ?
C16 C17 C18 C19 3.6(7) . . . . ?
C16 C4 C3 C8 179.5(4) . . . . ?
C16 C4 C3 C2 3.7(6) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
C14 C13 C12 C15 -179.5(4) . . . . ?
C14 C9 C10 C11 -0.8(6) . . . . ?
C14 C9 C8 C7 43.1(6) . . . . ?
C14 C9 C8 C3 -136.6(4) . . . . ?
C12 C13 C14 C9 -0.6(7) . . . . ?
C19 C20 C21 C16 3.1(7) . . . . ?
C27 N2 C26 O4 -2.6(10) . . . . ?
C28 N2 C26 O4 178.3(6) . . . . ?
C25 N1 C23 O9 1(3) . . . . ?
N1 C23 O9 Ba2 156(2) . . . . ?
C24 N1 C23 O9 -171(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_vrf_PLAT220_baprrf              
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PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: disordered DMF and water molecule has larger adp than the 
framework due to the freedom of movement in the pore 
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_vrf_PLAT420_baprrf              
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PROBLEM: D-H Without Acceptor O8 --H8A Please Check
RESPONSE: 
No acceptor was found in the pore
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_vrf_PLAT972_baprrf              
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PROBLEM: Check Calcd Resid. Dens. 0.79A From Ba2 -2.72 eA-3
RESPONSE: 
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