# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_x16
_audit_block_doi                 10.5517/ccdc.csd.cc1nxlcj
_database_code_depnum_ccdc_archive 'CCDC 1546818'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Ba Cl6 O10'
_chemical_formula_weight         718.33

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.2229(6)
_cell_length_b                   13.994(2)
_cell_length_c                   42.276(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2498.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4910
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.279
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15055
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         0.963
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2924
_reflns_number_gt                2650
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+25.2143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2924
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1655
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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
Ba1 Ba 0.92735(12) 0.30421(4) 0.2500 0.0230(2) Uani 1 2 d S T P . .
C1 C 0.840(3) -0.0799(7) 0.0499(2) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.679(3) 0.0045(7) 0.0520(2) 0.046(2) Uani 1 1 d . . . . .
H2 H 0.6110 0.0358 0.0338 0.055 Uiso 1 1 calc R U . . .
C3 C 0.944(2) -0.1271(6) 0.0764(2) 0.045(2) Uani 1 1 d . . . . .
H3 H 1.0569 -0.1840 0.0746 0.054 Uiso 1 1 calc R U . . .
C4 C 0.617(2) 0.0428(6) 0.08157(18) 0.0348(16) Uani 1 1 d . . . . .
C5 C 0.7173(19) -0.0031(5) 0.10926(16) 0.0299(15) Uani 1 1 d . . . . .
C6 C 0.878(2) -0.0883(5) 0.10595(18) 0.0354(17) Uani 1 1 d . . . . .
C7 C 0.856(2) 0.1001(7) 0.15068(18) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.8488 0.1566 0.1374 0.053 Uiso 1 1 calc R U . . .
H7B H 1.0703 0.0751 0.1501 0.053 Uiso 1 1 calc R U . . .
C8 C 0.773(2) 0.1267(5) 0.18409(16) 0.0307(15) Uani 1 1 d . . . . .
Cl1 Cl 0.9135(11) -0.1301(2) 0.01319(6) 0.0867(12) Uani 1 1 d . . . . .
Cl2 Cl 1.0020(7) -0.14881(17) 0.13947(5) 0.0530(6) Uani 1 1 d . . . . .
Cl3 Cl 0.4223(7) 0.15070(18) 0.08424(6) 0.0550(6) Uani 1 1 d . . . . .
O1 O 0.6422(14) 0.0300(4) 0.13857(12) 0.0335(12) Uani 1 1 d . . . . .
O2 O 0.6145(19) 0.0697(4) 0.20046(13) 0.0478(17) Uani 1 1 d . . . . .
O3 O 0.8760(18) 0.2057(4) 0.19364(13) 0.0461(16) Uani 1 1 d . . . . .
O1W O 1.4400(14) 0.3739(4) 0.20847(13) 0.0366(13) Uani 1 1 d . . . . .
H1WA H 1.4415 0.4344 0.2065 0.044 Uiso 1 1 d R U . . .
H1WB H 1.4415 0.3472 0.1904 0.044 Uiso 1 1 d R U . . .
O2W O 0.962(2) 0.4985(6) 0.2500 0.0414(19) Uani 1 2 d S T P . .
H2WA H 1.0605 0.5173 0.2664 0.050 Uiso 0.5 1 d R U P . .
H2WB H 1.0605 0.5173 0.2336 0.050 Uiso 0.5 1 d R U P . .
O3W O 1.4160(17) 0.1778(4) 0.2500 0.0249(14) Uani 1 2 d S T P . .
H3WA H 1.4147 0.1427 0.2336 0.030 Uiso 0.5 1 d R U P . .
H3WB H 1.4147 0.1427 0.2664 0.030 Uiso 0.5 1 d R U 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
Ba1 O3W 2.718(7) . ?
Ba1 O2W 2.723(8) . ?
Ba1 O3 2.761(5) 6_556 ?
Ba1 O3 2.761(5) . ?
Ba1 O3W 2.792(7) 1_455 ?
Ba1 O1W 2.875(6) 1_455 ?
Ba1 O1W 2.875(6) 6_456 ?
Ba1 O1W 2.953(6) 6_556 ?
Ba1 O1W 2.953(6) . ?
Ba1 Ba1 4.2229(6) 1_655 ?
Ba1 Ba1 4.2229(6) 1_455 ?
C1 C2 1.366(14) . ?
C1 C3 1.371(14) . ?
C1 Cl1 1.733(8) . ?
C2 C4 1.384(11) . ?
C2 H2 0.9300 . ?
C3 C6 1.392(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(11) . ?
C4 Cl3 1.724(9) . ?
C5 O1 1.360(8) . ?
C5 C6 1.379(11) . ?
C6 Cl2 1.732(8) . ?
C7 O1 1.428(9) . ?
C7 C8 1.503(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.250(10) . ?
C8 O3 1.255(9) . ?
O1W Ba1 2.876(6) 1_655 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O3W Ba1 2.792(7) 1_655 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?

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
O3W Ba1 O2W 127.5(2) . . ?
O3W Ba1 O3 74.61(17) . 6_556 ?
O2W Ba1 O3 120.18(13) . 6_556 ?
O3W Ba1 O3 74.61(17) . . ?
O2W Ba1 O3 120.18(13) . . ?
O3 Ba1 O3 119.3(3) 6_556 . ?
O3W Ba1 O3W 100.1(2) . 1_455 ?
O2W Ba1 O3W 132.4(2) . 1_455 ?
O3 Ba1 O3W 67.84(15) 6_556 1_455 ?
O3 Ba1 O3W 67.85(15) . 1_455 ?
O3W Ba1 O1W 139.83(12) . 1_455 ?
O2W Ba1 O1W 72.55(18) . 1_455 ?
O3 Ba1 O1W 129.8(2) 6_556 1_455 ?
O3 Ba1 O1W 65.56(19) . 1_455 ?
O3W Ba1 O1W 70.21(16) 1_455 1_455 ?
O3W Ba1 O1W 139.83(12) . 6_456 ?
O2W Ba1 O1W 72.55(18) . 6_456 ?
O3 Ba1 O1W 65.56(19) 6_556 6_456 ?
O3 Ba1 O1W 129.8(2) . 6_456 ?
O3W Ba1 O1W 70.21(16) 1_455 6_456 ?
O1W Ba1 O1W 75.3(2) 1_455 6_456 ?
O3W Ba1 O1W 70.03(15) . 6_556 ?
O2W Ba1 O1W 68.31(18) . 6_556 ?
O3 Ba1 O1W 73.11(17) 6_556 6_556 ?
O3 Ba1 O1W 137.35(19) . 6_556 ?
O3W Ba1 O1W 140.94(12) 1_455 6_556 ?
O1W Ba1 O1W 140.9(2) 1_455 6_556 ?
O1W Ba1 O1W 92.85(16) 6_456 6_556 ?
O3W Ba1 O1W 70.03(15) . . ?
O2W Ba1 O1W 68.31(18) . . ?
O3 Ba1 O1W 137.35(19) 6_556 . ?
O3 Ba1 O1W 73.11(17) . . ?
O3W Ba1 O1W 140.93(12) 1_455 . ?
O1W Ba1 O1W 92.85(16) 1_455 . ?
O1W Ba1 O1W 140.9(2) 6_456 . ?
O1W Ba1 O1W 73.0(2) 6_556 . ?
O3W Ba1 Ba1 40.61(14) . 1_655 ?
O2W Ba1 Ba1 86.89(19) . 1_655 ?
O3 Ba1 Ba1 94.50(16) 6_556 1_655 ?
O3 Ba1 Ba1 94.50(16) . 1_655 ?
O3W Ba1 Ba1 140.67(14) 1_455 1_655 ?
O1W Ba1 Ba1 135.70(12) 1_455 1_655 ?
O1W Ba1 Ba1 135.70(12) 6_456 1_655 ?
O1W Ba1 Ba1 42.85(11) 6_556 1_655 ?
O1W Ba1 Ba1 42.85(11) . 1_655 ?
O3W Ba1 Ba1 139.39(14) . 1_455 ?
O2W Ba1 Ba1 93.11(19) . 1_455 ?
O3 Ba1 Ba1 85.50(16) 6_556 1_455 ?
O3 Ba1 Ba1 85.50(16) . 1_455 ?
O3W Ba1 Ba1 39.33(14) 1_455 1_455 ?
O1W Ba1 Ba1 44.30(12) 1_455 1_455 ?
O1W Ba1 Ba1 44.30(12) 6_456 1_455 ?
O1W Ba1 Ba1 137.15(11) 6_556 1_455 ?
O1W Ba1 Ba1 137.15(11) . 1_455 ?
Ba1 Ba1 Ba1 180.0 1_655 1_455 ?
C2 C1 C3 121.6(8) . . ?
C2 C1 Cl1 119.8(8) . . ?
C3 C1 Cl1 118.6(7) . . ?
C1 C2 C4 119.1(8) . . ?
C1 C2 H2 120.5 . . ?
C4 C2 H2 120.5 . . ?
C1 C3 C6 118.7(8) . . ?
C1 C3 H3 120.7 . . ?
C6 C3 H3 120.7 . . ?
C2 C4 C5 121.4(8) . . ?
C2 C4 Cl3 119.2(7) . . ?
C5 C4 Cl3 119.4(6) . . ?
O1 C5 C6 120.1(7) . . ?
O1 C5 C4 122.4(7) . . ?
C6 C5 C4 117.4(7) . . ?
C5 C6 C3 121.8(7) . . ?
C5 C6 Cl2 119.2(6) . . ?
C3 C6 Cl2 118.9(7) . . ?
O1 C7 C8 111.0(7) . . ?
O1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
O1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 O3 124.8(7) . . ?
O2 C8 C7 119.2(7) . . ?
O3 C8 C7 116.1(7) . . ?
C5 O1 C7 114.4(6) . . ?
C8 O3 Ba1 138.1(5) . . ?
Ba1 O1W Ba1 92.84(16) 1_655 . ?
Ba1 O1W H1WA 113.0 1_655 . ?
Ba1 O1W H1WA 113.0 . . ?
Ba1 O1W H1WB 113.2 1_655 . ?
Ba1 O1W H1WB 113.2 . . ?
H1WA O1W H1WB 110.5 . . ?
Ba1 O2W H2WA 109.5 . . ?
Ba1 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
Ba1 O3W Ba1 100.1(2) . 1_655 ?
Ba1 O3W H3WA 111.8 . . ?
Ba1 O3W H3WA 111.8 1_655 . ?
Ba1 O3W H3WB 111.8 . . ?
Ba1 O3W H3WB 111.8 1_655 . ?
H3WA O3W H3WB 109.5 . . ?

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
C3 C1 C2 C4 -0.4(15) . . . . ?
Cl1 C1 C2 C4 178.9(7) . . . . ?
C2 C1 C3 C6 1.1(15) . . . . ?
Cl1 C1 C3 C6 -178.2(7) . . . . ?
C1 C2 C4 C5 0.0(14) . . . . ?
C1 C2 C4 Cl3 178.4(8) . . . . ?
C2 C4 C5 O1 -175.7(8) . . . . ?
Cl3 C4 C5 O1 5.9(11) . . . . ?
C2 C4 C5 C6 -0.4(12) . . . . ?
Cl3 C4 C5 C6 -178.8(6) . . . . ?
O1 C5 C6 C3 176.5(8) . . . . ?
C4 C5 C6 C3 1.1(12) . . . . ?
O1 C5 C6 Cl2 -3.7(11) . . . . ?
C4 C5 C6 Cl2 -179.2(6) . . . . ?
C1 C3 C6 C5 -1.5(14) . . . . ?
C1 C3 C6 Cl2 178.8(8) . . . . ?
O1 C7 C8 O2 22.5(12) . . . . ?
O1 C7 C8 O3 -158.9(8) . . . . ?
C6 C5 O1 C7 98.2(9) . . . . ?
C4 C5 O1 C7 -86.6(10) . . . . ?
C8 C7 O1 C5 -175.2(7) . . . . ?
O2 C8 O3 Ba1 9.2(15) . . . . ?
C7 C8 O3 Ba1 -169.4(7) . . . . ?

_refine_diff_density_max         2.066
_refine_diff_density_min         -4.902
_refine_diff_density_rms         0.277

####################################################################### 
# 
# 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_130403d
_database_code_depnum_ccdc_archive 'CCDC 940743'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H54 Ba Fe2 O20'
_chemical_formula_weight         1055.83

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.3623(6)
_cell_length_b                   11.8133(15)
_cell_length_c                   20.503(2)
_cell_angle_alpha                77.7340(10)
_cell_angle_beta                 89.018(2)
_cell_angle_gamma                89.116(2)
_cell_volume                     2215.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2318
_cell_measurement_theta_min      2.836
_cell_measurement_theta_max      20.757

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.600
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7745
_diffrn_reflns_av_unetI/netI     0.1566
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.785
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7745
_reflns_number_gt                3987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1238P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7745
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.2936
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Ba1 Ba 0.81243(10) 0.62575(9) 0.49162(4) 0.0758(4) Uani 1 1 d . . . . .
Fe1 Fe 0.66866(16) 0.74326(13) 0.85852(8) 0.0421(4) Uani 1 1 d . . . . .
Fe2 Fe 0.84072(16) 0.24268(12) 0.85525(8) 0.0398(4) Uani 1 1 d . . . . .
O1 O 1.0985(12) 0.5244(8) 0.6824(5) 0.077(3) Uani 1 1 d . . . . .
O2 O 1.0138(11) 0.7049(8) 0.6776(4) 0.072(3) Uani 1 1 d . . . . .
O3 O 1.0008(10) 0.8822(7) 0.7726(5) 0.070(3) Uani 1 1 d . . . . .
O4 O 0.4197(15) 0.0347(10) 0.6733(6) 0.106(4) Uani 1 1 d . . . . .
O5 O 0.5007(10) 0.2110(8) 0.6728(5) 0.070(3) Uani 1 1 d . . . . .
O6 O 0.5060(10) 0.3808(7) 0.7720(6) 0.083(3) Uani 1 1 d . . . . .
O7 O 1.0480(11) 0.5551(10) 0.4164(5) 0.081(3) Uani 1 1 d . . . . .
H7A H 1.1044 0.6112 0.4028 0.097 Uiso 1 1 d R U . . .
H7B H 1.0184 0.5308 0.3829 0.097 Uiso 1 1 d R U . . .
O8 O 0.7115(14) 0.6165(11) 0.3661(6) 0.114(5) Uani 1 1 d . . . . .
H8C H 0.7594 0.5827 0.3400 0.137 Uiso 1 1 d R U . . .
H8D H 0.6537 0.6646 0.3431 0.137 Uiso 1 1 d R U . . .
O9 O 0.5481(16) 0.7367(15) 0.4664(7) 0.147(6) Uani 1 1 d . . . . .
H9C H 0.5375 0.7538 0.4243 0.177 Uiso 1 1 d R U . . .
H9D H 0.4758 0.6985 0.4838 0.177 Uiso 1 1 d R U . . .
O10 O 0.7516(16) 0.7075(14) 0.6086(7) 0.134(5) Uani 1 1 d . . . . .
H10C H 0.7167 0.7756 0.6033 0.161 Uiso 1 1 d R U . . .
H10D H 0.8295 0.7051 0.6296 0.161 Uiso 1 1 d R U . . .
O11 O 0.840(3) 0.8452(16) 0.4150(14) 0.273(16) Uani 1 1 d . . . . .
H11C H 0.7683 0.8749 0.3924 0.328 Uiso 1 1 d R U . . .
H11D H 0.9144 0.8803 0.3977 0.328 Uiso 1 1 d R U . . .
O12 O 0.739(5) 0.405(3) 0.4746(16) 0.302(18) Uani 1 1 d . . . . .
H12C H 0.8130 0.3646 0.4709 0.362 Uiso 1 1 d R U . . .
H12D H 0.6853 0.4048 0.4416 0.362 Uiso 1 1 d R U . . .
O13 O 0.611(2) 0.488(2) 0.573(2) 0.37(3) Uani 1 1 d . . . . .
H13C H 0.5712 0.5179 0.6029 0.449 Uiso 1 1 d R U . . .
H13D H 0.6534 0.4260 0.5911 0.449 Uiso 1 1 d R U . . .
O14 O 1.060(2) 0.702(4) 0.5383(8) 0.35(3) Uani 1 1 d . . . . .
H14C H 1.0423 0.6955 0.5798 0.417 Uiso 1 1 d R U . . .
H14D H 1.1271 0.7508 0.5274 0.417 Uiso 1 1 d R U . . .
O15 O 0.0725(19) 0.9756(15) 0.3539(9) 0.153(6) Uiso 1 1 d . . . . .
H15C H 0.0582 1.0073 0.3132 0.184 Uiso 1 1 d R U . . .
H15D H 0.1172 0.9118 0.3555 0.184 Uiso 1 1 d R U . . .
O16 O 0.642(3) 0.947(2) 0.5915(13) 0.229(10) Uiso 1 1 d . . . . .
H16C H 0.5792 0.9729 0.6151 0.275 Uiso 1 1 d R U . . .
H16D H 0.6640 1.0011 0.5585 0.275 Uiso 1 1 d R U . . .
O17 O 0.265(2) 0.8554(16) 0.6519(10) 0.168(7) Uiso 1 1 d . . . . .
H17C H 0.1861 0.8291 0.6692 0.202 Uiso 1 1 d R U . . .
H17D H 0.2885 0.9126 0.6684 0.202 Uiso 1 1 d R U . . .
O18 O 0.459(3) 0.605(3) 0.6527(16) 0.278(14) Uiso 1 1 d . . . . .
H18C H 0.4302 0.5360 0.6655 0.334 Uiso 1 1 d R U . . .
H18D H 0.4217 0.6328 0.6151 0.334 Uiso 1 1 d R U . . .
O19 O 0.2170(14) 0.7552(11) 0.3881(7) 0.110(4) Uiso 1 1 d . . . . .
H19C H 0.2983 0.7670 0.3690 0.132 Uiso 1 1 d R U . . .
H19D H 0.2286 0.7116 0.4264 0.132 Uiso 1 1 d R U . . .
O20 O 0.712(9) 0.106(6) 0.484(4) 0.63(5) Uiso 1 1 d . . . . .
H20C H 0.6437 0.1471 0.4945 0.760 Uiso 1 1 d R U . . .
H20D H 0.7184 0.1181 0.4417 0.760 Uiso 1 1 d R U . . .
C1 C 1.0698(13) 0.6083(11) 0.7083(5) 0.049(3) Uani 1 1 d . . . . .
C2 C 1.1148(11) 0.6033(9) 0.7792(6) 0.047(3) Uani 1 1 d . . . . .
C3 C 1.0628(12) 0.6845(9) 0.8157(6) 0.046(3) Uani 1 1 d . . . . .
C4 C 1.1118(13) 0.6765(10) 0.8819(6) 0.054(3) Uani 1 1 d . . . . .
H4 H 1.0831 0.7324 0.9054 0.065 Uiso 1 1 calc R U . . .
C5 C 1.1983(14) 0.5902(11) 0.9108(6) 0.054(3) Uani 1 1 d . . . . .
H5 H 1.2234 0.5833 0.9552 0.065 Uiso 1 1 calc R U . . .
C6 C 1.2506(11) 0.5109(10) 0.8754(6) 0.047(3) Uani 1 1 d . . . . .
H6 H 1.3172 0.4554 0.8951 0.057 Uiso 1 1 calc R U . . .
C7 C 1.2064(13) 0.5123(9) 0.8112(6) 0.047(3) Uani 1 1 d . . . . .
H7 H 1.2362 0.4544 0.7893 0.057 Uiso 1 1 calc R U . . .
C8 C 0.9601(13) 0.7827(9) 0.7861(6) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.8091(12) 0.7509(9) 0.7813(6) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.6943(14) 0.8301(10) 0.7606(6) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.7023 0.9095 0.7445 0.064 Uiso 1 1 d R U . . .
C11 C 0.5649(14) 0.7664(12) 0.7694(7) 0.064(4) Uani 1 1 d . . . . .
H11 H 0.4738 0.7978 0.7606 0.076 Uiso 1 1 d R U . . .
C12 C 0.5970(14) 0.6467(11) 0.7934(7) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.5332 0.5858 0.8039 0.068 Uiso 1 1 d R U . . .
C13 C 0.7510(13) 0.6402(9) 0.7978(6) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.8039 0.5719 0.8099 0.060 Uiso 1 1 d R U . . .
C14 C 0.7452(16) 0.6932(13) 0.9524(7) 0.069(4) Uani 1 1 d . . . . .
H14 H 0.8198 0.6409 0.9656 0.083 Uiso 1 1 d R U . . .
C15 C 0.7576(16) 0.8173(14) 0.9300(7) 0.068(4) Uani 1 1 d . . . . .
H15 H 0.8404 0.8610 0.9249 0.082 Uiso 1 1 d R U . . .
C16 C 0.6103(17) 0.8604(13) 0.9160(7) 0.070(4) Uani 1 1 d . . . . .
H16 H 0.5819 0.9373 0.9015 0.084 Uiso 1 1 d R U . . .
C17 C 0.5198(15) 0.7651(13) 0.9286(7) 0.066(4) Uani 1 1 d . . . . .
H17 H 0.4215 0.7685 0.9228 0.080 Uiso 1 1 d R U . . .
C18 C 0.5978(18) 0.6659(13) 0.9518(7) 0.074(4) Uani 1 1 d . . . . .
H18 H 0.5596 0.5920 0.9642 0.088 Uiso 1 1 d R U . . .
C19 C 0.4434(14) 0.1165(11) 0.7021(7) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.3991(12) 0.1056(10) 0.7738(6) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.4498(13) 0.1821(9) 0.8130(6) 0.051(3) Uani 1 1 d . . . . .
C22 C 0.4026(13) 0.1740(11) 0.8771(6) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.4344 0.2270 0.9010 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3084(14) 0.0887(12) 0.9074(7) 0.065(4) Uani 1 1 d . . . . .
H23 H 0.2772 0.0839 0.9512 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2611(14) 0.0091(11) 0.8697(7) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.1990 -0.0496 0.8891 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3046(13) 0.0180(11) 0.8076(8) 0.065(4) Uani 1 1 d . . . . .
H25 H 0.2719 -0.0358 0.7843 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5525(13) 0.2807(9) 0.7848(6) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.7019(11) 0.2537(9) 0.7764(5) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.7651(12) 0.1396(9) 0.7942(5) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.7173 0.0702 0.8087 0.051 Uiso 1 1 d R U . . .
C29 C 0.9160(12) 0.1544(11) 0.7849(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.9836 0.0947 0.7913 0.065 Uiso 1 1 d R U . . .
C30 C 0.9449(12) 0.2721(10) 0.7653(6) 0.051(3) Uani 1 1 d . . . . .
H30 H 1.0354 0.3038 0.7568 0.061 Uiso 1 1 d R U . . .
C31 C 0.8174(12) 0.3344(10) 0.7600(6) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.8079 0.4145 0.7479 0.057 Uiso 1 1 d R U . . .
C32 C 0.8960(15) 0.3546(11) 0.9151(6) 0.058(3) Uani 1 1 d . . . . .
H32 H 0.9221 0.4316 0.9009 0.070 Uiso 1 1 d R U . . .
C33 C 0.9894(15) 0.2569(12) 0.9257(7) 0.060(3) Uani 1 1 d . . . . .
H33 H 1.0882 0.2578 0.9198 0.072 Uiso 1 1 d R U . . .
C34 C 0.9083(18) 0.1626(12) 0.9463(7) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.9457 0.0878 0.9578 0.086 Uiso 1 1 d R U . . .
C35 C 0.7627(18) 0.1889(14) 0.9487(7) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.6886 0.1366 0.9602 0.092 Uiso 1 1 d R U . . .
C36 C 0.7498(15) 0.3123(14) 0.9295(7) 0.066(4) Uani 1 1 d . . . . .
H36 H 0.6663 0.3566 0.9272 0.079 Uiso 1 1 d R U . . .


_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 O11 2.744(19) . ?
Ba1 O14 2.761(14) . ?
Ba1 O13 2.79(2) . ?
Ba1 O8 2.781(10) . ?
Ba1 O9 2.787(12) . ?
Ba1 O12 2.80(3) . ?
Ba1 O10 2.816(12) . ?
Ba1 O7 2.849(10) 2_766 ?
Ba1 O7 2.884(10) . ?
Ba1 Ba1 4.5349(19) 2_766 ?
Fe1 C9 2.029(13) . ?
Fe1 C18 2.042(15) . ?
Fe1 C17 2.037(13) . ?
Fe1 C14 2.030(14) . ?
Fe1 C15 2.053(12) . ?
Fe1 C13 2.051(11) . ?
Fe1 C11 2.048(13) . ?
Fe1 C10 2.064(13) . ?
Fe1 C12 2.058(12) . ?
Fe1 C16 2.062(13) . ?
Fe2 C34 2.012(13) . ?
Fe2 C35 2.014(16) . ?
Fe2 C31 2.036(11) . ?
Fe2 C30 2.036(12) . ?
Fe2 C36 2.046(13) . ?
Fe2 C28 2.063(10) . ?
Fe2 C33 2.058(12) . ?
Fe2 C29 2.060(11) . ?
Fe2 C32 2.063(11) . ?
Fe2 C27 2.073(10) . ?
O1 C1 1.243(14) . ?
O2 C1 1.289(15) . ?
O3 C8 1.215(13) . ?
O4 C19 1.258(15) . ?
O5 C19 1.272(16) . ?
O6 C26 1.230(13) . ?
O7 Ba1 2.849(10) 2_766 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8501 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8499 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
O12 H12C 0.8500 . ?
O12 H12D 0.8500 . ?
O13 H13C 0.8499 . ?
O13 H13D 0.8500 . ?
O14 H14C 0.8499 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8500 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8501 . ?
O17 H17C 0.8501 . ?
O17 H17D 0.8501 . ?
O18 H18C 0.8500 . ?
O18 H18D 0.8499 . ?
O19 H19C 0.8500 . ?
O19 H19D 0.8501 . ?
O20 H20C 0.8500 . ?
O20 H20D 0.8500 . ?
C1 C2 1.509(15) . ?
C2 C3 1.413(15) . ?
C2 C7 1.419(15) . ?
C3 C4 1.425(16) . ?
C3 C8 1.524(16) . ?
C4 C5 1.335(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.479(17) . ?
C9 C13 1.396(15) . ?
C9 C10 1.423(16) . ?
C10 C11 1.425(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.424(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.446(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C18 1.42(2) . ?
C14 C15 1.45(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.47(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.501(18) . ?
C20 C25 1.426(18) . ?
C20 C21 1.421(16) . ?
C21 C22 1.364(17) . ?
C21 C26 1.532(17) . ?
C22 C23 1.386(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.418(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.314(19) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.446(16) . ?
C27 C28 1.440(15) . ?
C27 C31 1.440(15) . ?
C28 C29 1.430(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.419(19) . ?
C32 C36 1.468(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.40(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.43(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ba1 O14 77.0(9) . . ?
O11 Ba1 O13 140.0(9) . . ?
O14 Ba1 O13 124.0(9) . . ?
O11 Ba1 O8 73.9(5) . . ?
O14 Ba1 O8 134.8(5) . . ?
O13 Ba1 O8 100.3(10) . . ?
O11 Ba1 O9 68.3(8) . . ?
O14 Ba1 O9 129.9(10) . . ?
O13 Ba1 O9 72.9(6) . . ?
O8 Ba1 O9 67.8(4) . . ?
O11 Ba1 O12 138.2(9) . . ?
O14 Ba1 O12 130.5(12) . . ?
O13 Ba1 O12 57.2(11) . . ?
O8 Ba1 O12 64.6(8) . . ?
O9 Ba1 O12 99.1(10) . . ?
O11 Ba1 O10 93.0(8) . . ?
O14 Ba1 O10 70.3(7) . . ?
O13 Ba1 O10 68.4(11) . . ?
O8 Ba1 O10 144.2(4) . . ?
O9 Ba1 O10 76.4(4) . . ?
O12 Ba1 O10 123.7(8) . . ?
O11 Ba1 O7 144.9(6) . 2_766 ?
O14 Ba1 O7 68.6(8) . 2_766 ?
O13 Ba1 O7 69.9(5) . 2_766 ?
O8 Ba1 O7 127.2(3) . 2_766 ?
O9 Ba1 O7 141.7(4) . 2_766 ?
O12 Ba1 O7 67.4(9) . 2_766 ?
O10 Ba1 O7 82.2(4) . 2_766 ?
O11 Ba1 O7 88.0(8) . . ?
O14 Ba1 O7 72.5(7) . . ?
O13 Ba1 O7 128.9(8) . . ?
O8 Ba1 O7 72.5(3) . . ?
O9 Ba1 O7 138.0(3) . . ?
O12 Ba1 O7 75.4(9) . . ?
O10 Ba1 O7 141.5(4) . . ?
O7 Ba1 O7 75.4(3) 2_766 . ?
O11 Ba1 Ba1 119.5(7) . 2_766 ?
O14 Ba1 Ba1 65.1(9) . 2_766 ?
O13 Ba1 Ba1 100.5(5) . 2_766 ?
O8 Ba1 Ba1 100.9(2) . 2_766 ?
O9 Ba1 Ba1 164.9(4) . 2_766 ?
O12 Ba1 Ba1 66.3(9) . 2_766 ?
O10 Ba1 Ba1 114.4(3) . 2_766 ?
O7 Ba1 Ba1 37.98(19) 2_766 2_766 ?
O7 Ba1 Ba1 37.5(2) . 2_766 ?
C9 Fe1 C18 150.3(6) . . ?
C9 Fe1 C17 169.9(5) . . ?
C18 Fe1 C17 39.3(6) . . ?
C9 Fe1 C14 117.7(5) . . ?
C18 Fe1 C14 40.9(6) . . ?
C17 Fe1 C14 68.3(6) . . ?
C9 Fe1 C15 109.4(5) . . ?
C18 Fe1 C15 68.9(6) . . ?
C17 Fe1 C15 69.2(6) . . ?
C14 Fe1 C15 41.5(6) . . ?
C9 Fe1 C13 40.0(4) . . ?
C18 Fe1 C13 118.4(5) . . ?
C17 Fe1 C13 147.9(5) . . ?
C14 Fe1 C13 110.8(5) . . ?
C15 Fe1 C13 132.8(6) . . ?
C9 Fe1 C11 68.8(5) . . ?
C18 Fe1 C11 129.0(6) . . ?
C17 Fe1 C11 106.8(6) . . ?
C14 Fe1 C11 168.6(6) . . ?
C15 Fe1 C11 147.9(6) . . ?
C13 Fe1 C11 67.5(5) . . ?
C9 Fe1 C10 40.7(5) . . ?
C18 Fe1 C10 167.6(6) . . ?
C17 Fe1 C10 130.3(6) . . ?
C14 Fe1 C10 150.2(6) . . ?
C15 Fe1 C10 116.7(5) . . ?
C13 Fe1 C10 66.9(4) . . ?
C11 Fe1 C10 40.5(5) . . ?
C9 Fe1 C12 69.7(5) . . ?
C18 Fe1 C12 107.4(6) . . ?
C17 Fe1 C12 113.4(6) . . ?
C14 Fe1 C12 130.7(6) . . ?
C15 Fe1 C12 171.2(6) . . ?
C13 Fe1 C12 41.2(5) . . ?
C11 Fe1 C12 40.6(5) . . ?
C10 Fe1 C12 68.6(5) . . ?
C9 Fe1 C16 132.6(5) . . ?
C18 Fe1 C16 67.0(6) . . ?
C17 Fe1 C16 39.8(6) . . ?
C14 Fe1 C16 69.1(6) . . ?
C15 Fe1 C16 42.0(6) . . ?
C13 Fe1 C16 172.2(6) . . ?
C11 Fe1 C16 114.3(6) . . ?
C10 Fe1 C16 109.1(5) . . ?
C12 Fe1 C16 144.9(6) . . ?
C34 Fe2 C35 40.6(6) . . ?
C34 Fe2 C31 167.5(6) . . ?
C35 Fe2 C31 150.2(6) . . ?
C34 Fe2 C30 130.2(6) . . ?
C35 Fe2 C30 169.5(6) . . ?
C31 Fe2 C30 39.8(5) . . ?
C34 Fe2 C36 67.8(6) . . ?
C35 Fe2 C36 41.3(6) . . ?
C31 Fe2 C36 116.9(5) . . ?
C30 Fe2 C36 147.1(6) . . ?
C34 Fe2 C28 117.3(5) . . ?
C35 Fe2 C28 110.0(5) . . ?
C31 Fe2 C28 68.8(4) . . ?
C30 Fe2 C28 68.2(4) . . ?
C36 Fe2 C28 133.6(5) . . ?
C34 Fe2 C33 38.6(6) . . ?
C35 Fe2 C33 68.3(6) . . ?
C31 Fe2 C33 130.3(5) . . ?
C30 Fe2 C33 106.9(5) . . ?
C36 Fe2 C33 69.3(5) . . ?
C28 Fe2 C33 145.4(5) . . ?
C34 Fe2 C29 109.7(6) . . ?
C35 Fe2 C29 132.4(6) . . ?
C31 Fe2 C29 67.1(5) . . ?
C30 Fe2 C29 39.8(5) . . ?
C36 Fe2 C29 172.6(6) . . ?
C28 Fe2 C29 40.6(4) . . ?
C33 Fe2 C29 113.4(5) . . ?
C34 Fe2 C32 66.1(6) . . ?
C35 Fe2 C32 69.0(5) . . ?
C31 Fe2 C32 109.0(5) . . ?
C30 Fe2 C32 113.8(5) . . ?
C36 Fe2 C32 41.9(5) . . ?
C28 Fe2 C32 174.0(5) . . ?
C33 Fe2 C32 40.3(5) . . ?
C29 Fe2 C32 144.3(5) . . ?
C34 Fe2 C27 150.3(6) . . ?
C35 Fe2 C27 118.2(5) . . ?
C31 Fe2 C27 41.0(4) . . ?
C30 Fe2 C27 67.8(5) . . ?
C36 Fe2 C27 111.0(5) . . ?
C28 Fe2 C27 40.7(4) . . ?
C33 Fe2 C27 171.0(5) . . ?
C29 Fe2 C27 67.5(4) . . ?
C32 Fe2 C27 134.1(5) . . ?
Ba1 O7 Ba1 104.6(3) 2_766 . ?
Ba1 O7 H7A 110.6 2_766 . ?
Ba1 O7 H7A 110.7 . . ?
Ba1 O7 H7B 111.0 2_766 . ?
Ba1 O7 H7B 111.0 . . ?
H7A O7 H7B 109.0 . . ?
Ba1 O8 H8C 121.1 . . ?
Ba1 O8 H8D 125.9 . . ?
H8C O8 H8D 108.9 . . ?
Ba1 O9 H9C 107.7 . . ?
Ba1 O9 H9D 116.1 . . ?
H9C O9 H9D 108.3 . . ?
Ba1 O10 H10C 116.5 . . ?
Ba1 O10 H10D 107.0 . . ?
H10C O10 H10D 108.4 . . ?
Ba1 O11 H11C 117.7 . . ?
Ba1 O11 H11D 129.6 . . ?
H11C O11 H11D 108.2 . . ?
Ba1 O12 H12C 111.1 . . ?
Ba1 O12 H12D 115.1 . . ?
H12C O12 H12D 108.3 . . ?
Ba1 O13 H13C 116.0 . . ?
Ba1 O13 H13D 106.9 . . ?
H13C O13 H13D 108.7 . . ?
Ba1 O14 H14C 102.9 . . ?
Ba1 O14 H14D 142.5 . . ?
H14C O14 H14D 108.2 . . ?
H15C O15 H15D 108.8 . . ?
H16C O16 H16D 108.4 . . ?
H17C O17 H17D 109.0 . . ?
H18C O18 H18D 107.5 . . ?
H19C O19 H19D 108.3 . . ?
H20C O20 H20D 108.5 . . ?
O1 C1 O2 125.0(10) . . ?
O1 C1 C2 118.8(11) . . ?
O2 C1 C2 116.0(10) . . ?
C3 C2 C7 118.9(10) . . ?
C3 C2 C1 121.5(10) . . ?
C7 C2 C1 119.5(10) . . ?
C2 C3 C4 118.7(10) . . ?
C2 C3 C8 122.5(10) . . ?
C4 C3 C8 118.8(9) . . ?
C5 C4 C3 121.1(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 121.5(10) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.9(10) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
O3 C8 C9 122.9(11) . . ?
O3 C8 C3 120.4(11) . . ?
C9 C8 C3 116.4(9) . . ?
C13 C9 C10 107.1(10) . . ?
C13 C9 C8 127.3(10) . . ?
C10 C9 C8 125.5(10) . . ?
C13 C9 Fe1 70.8(7) . . ?
C10 C9 Fe1 71.0(7) . . ?
C8 C9 Fe1 121.9(8) . . ?
C11 C10 C9 108.0(10) . . ?
C11 C10 Fe1 69.1(8) . . ?
C9 C10 Fe1 68.4(7) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 127.6 . . ?
C10 C11 C12 109.3(11) . . ?
C10 C11 Fe1 70.3(7) . . ?
C12 C11 Fe1 70.1(8) . . ?
C10 C11 H11 125.5 . . ?
C12 C11 H11 125.3 . . ?
Fe1 C11 H11 126.3 . . ?
C11 C12 C13 105.0(10) . . ?
C11 C12 Fe1 69.3(7) . . ?
C13 C12 Fe1 69.1(6) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 H12 127.3 . . ?
Fe1 C12 H12 125.6 . . ?
C9 C13 C12 110.4(10) . . ?
C9 C13 Fe1 69.2(6) . . ?
C12 C13 Fe1 69.7(7) . . ?
C9 C13 H13 124.8 . . ?
C12 C13 H13 124.8 . . ?
Fe1 C13 H13 128.2 . . ?
C18 C14 C15 107.6(14) . . ?
C18 C14 Fe1 70.0(8) . . ?
C15 C14 Fe1 70.1(8) . . ?
C18 C14 H14 126.1 . . ?
C15 C14 H14 126.3 . . ?
Fe1 C14 H14 126.1 . . ?
C14 C15 C16 105.2(12) . . ?
C14 C15 Fe1 68.4(7) . . ?
C16 C15 Fe1 69.3(7) . . ?
C14 C15 H15 127.8 . . ?
C16 C15 H15 126.9 . . ?
Fe1 C15 H15 126.0 . . ?
C17 C16 C15 107.9(13) . . ?
C17 C16 Fe1 69.1(7) . . ?
C15 C16 Fe1 68.7(7) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 126.5 . . ?
Fe1 C16 H16 127.7 . . ?
C18 C17 C16 109.7(13) . . ?
C18 C17 Fe1 70.5(8) . . ?
C16 C17 Fe1 71.1(8) . . ?
C18 C17 H17 125.1 . . ?
C16 C17 H17 125.2 . . ?
Fe1 C17 H17 125.7 . . ?
C17 C18 C14 109.5(14) . . ?
C17 C18 Fe1 70.2(8) . . ?
C14 C18 Fe1 69.1(9) . . ?
C17 C18 H18 124.8 . . ?
C14 C18 H18 125.6 . . ?
Fe1 C18 H18 125.9 . . ?
O4 C19 O5 123.2(13) . . ?
O4 C19 C20 119.5(13) . . ?
O5 C19 C20 117.3(11) . . ?
C25 C20 C21 115.4(12) . . ?
C25 C20 C19 122.7(11) . . ?
C21 C20 C19 121.9(11) . . ?
C22 C21 C20 120.8(12) . . ?
C22 C21 C26 116.8(10) . . ?
C20 C21 C26 122.4(11) . . ?
C21 C22 C23 121.7(11) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.1(12) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 120.3(13) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 123.7(12) . . ?
C24 C25 H25 118.2 . . ?
C20 C25 H25 118.2 . . ?
O6 C26 C27 122.1(11) . . ?
O6 C26 C21 118.9(11) . . ?
C27 C26 C21 119.0(9) . . ?
C28 C27 C26 125.0(10) . . ?
C28 C27 C31 107.0(9) . . ?
C26 C27 C31 127.2(9) . . ?
C28 C27 Fe2 69.2(6) . . ?
C26 C27 Fe2 120.0(8) . . ?
C31 C27 Fe2 68.1(6) . . ?
C29 C28 C27 106.3(10) . . ?
C29 C28 Fe2 69.6(6) . . ?
C27 C28 Fe2 70.0(6) . . ?
C29 C28 H28 126.9 . . ?
C27 C28 H28 126.8 . . ?
Fe2 C28 H28 125.2 . . ?
C30 C29 C28 109.1(10) . . ?
C30 C29 Fe2 69.2(7) . . ?
C28 C29 Fe2 69.8(6) . . ?
C30 C29 H29 125.7 . . ?
C28 C29 H29 125.2 . . ?
Fe2 C29 H29 126.8 . . ?
C31 C30 C29 109.1(10) . . ?
C31 C30 Fe2 70.1(6) . . ?
C29 C30 Fe2 71.0(7) . . ?
C31 C30 H30 125.5 . . ?
C29 C30 H30 125.3 . . ?
Fe2 C30 H30 125.6 . . ?
C30 C31 C27 108.4(9) . . ?
C30 C31 Fe2 70.1(7) . . ?
C27 C31 Fe2 70.9(6) . . ?
C30 C31 H31 125.9 . . ?
C27 C31 H31 125.8 . . ?
Fe2 C31 H31 124.7 . . ?
C33 C32 C36 107.8(12) . . ?
C33 C32 Fe2 69.7(7) . . ?
C36 C32 Fe2 68.4(7) . . ?
C33 C32 H32 126.3 . . ?
C36 C32 H32 125.9 . . ?
Fe2 C32 H32 126.6 . . ?
C34 C33 C32 107.0(12) . . ?
C34 C33 Fe2 68.9(7) . . ?
C32 C33 Fe2 70.1(7) . . ?
C34 C33 H33 126.5 . . ?
C32 C33 H33 126.5 . . ?
Fe2 C33 H33 126.4 . . ?
C33 C34 C35 113.1(13) . . ?
C33 C34 Fe2 72.5(8) . . ?
C35 C34 Fe2 69.8(8) . . ?
C33 C34 H34 123.3 . . ?
C35 C34 H34 123.7 . . ?
Fe2 C34 H34 126.0 . . ?
C34 C35 C36 106.5(14) . . ?
C34 C35 Fe2 69.6(9) . . ?
C36 C35 Fe2 70.6(9) . . ?
C34 C35 H35 126.8 . . ?
C36 C35 H35 126.8 . . ?
Fe2 C35 H35 124.4 . . ?
C35 C36 C32 105.6(13) . . ?
C35 C36 Fe2 68.2(8) . . ?
C32 C36 Fe2 69.7(7) . . ?
C35 C36 H36 127.1 . . ?
C32 C36 H36 127.2 . . ?
Fe2 C36 H36 127.1 . . ?

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
O1 C1 C2 C3 -167.8(11) . . . . ?
O2 C1 C2 C3 17.6(16) . . . . ?
O1 C1 C2 C7 9.4(17) . . . . ?
O2 C1 C2 C7 -165.3(11) . . . . ?
C7 C2 C3 C4 4.1(16) . . . . ?
C1 C2 C3 C4 -178.7(11) . . . . ?
C7 C2 C3 C8 -178.0(10) . . . . ?
C1 C2 C3 C8 -0.8(16) . . . . ?
C2 C3 C4 C5 -4.1(18) . . . . ?
C8 C3 C4 C5 177.9(11) . . . . ?
C3 C4 C5 C6 4.7(19) . . . . ?
C4 C5 C6 C7 -5.5(18) . . . . ?
C5 C6 C7 C2 5.6(17) . . . . ?
C3 C2 C7 C6 -4.9(16) . . . . ?
C1 C2 C7 C6 177.9(11) . . . . ?
C2 C3 C8 O3 -108.8(14) . . . . ?
C4 C3 C8 O3 69.1(15) . . . . ?
C2 C3 C8 C9 76.8(14) . . . . ?
C4 C3 C8 C9 -105.3(12) . . . . ?
O3 C8 C9 C13 -177.5(13) . . . . ?
C3 C8 C9 C13 -3.3(18) . . . . ?
O3 C8 C9 C10 0.2(19) . . . . ?
C3 C8 C9 C10 174.4(11) . . . . ?
O3 C8 C9 Fe1 -88.2(14) . . . . ?
C3 C8 C9 Fe1 86.1(11) . . . . ?
C13 C9 C10 C11 4.1(13) . . . . ?
C8 C9 C10 C11 -174.0(12) . . . . ?
Fe1 C9 C10 C11 -57.9(9) . . . . ?
C13 C9 C10 Fe1 62.0(9) . . . . ?
C8 C9 C10 Fe1 -116.1(12) . . . . ?
C9 C10 C11 C12 -2.0(14) . . . . ?
Fe1 C10 C11 C12 -59.4(10) . . . . ?
C9 C10 C11 Fe1 57.4(8) . . . . ?
C10 C11 C12 C13 -0.7(14) . . . . ?
Fe1 C11 C12 C13 -60.3(8) . . . . ?
C10 C11 C12 Fe1 59.6(9) . . . . ?
C10 C9 C13 C12 -4.6(14) . . . . ?
C8 C9 C13 C12 173.4(11) . . . . ?
Fe1 C9 C13 C12 57.4(9) . . . . ?
C10 C9 C13 Fe1 -62.0(8) . . . . ?
C8 C9 C13 Fe1 116.0(12) . . . . ?
C11 C12 C13 C9 3.3(15) . . . . ?
Fe1 C12 C13 C9 -57.1(9) . . . . ?
C11 C12 C13 Fe1 60.5(9) . . . . ?
C18 C14 C15 C16 -0.3(15) . . . . ?
Fe1 C14 C15 C16 59.9(8) . . . . ?
C18 C14 C15 Fe1 -60.2(10) . . . . ?
C14 C15 C16 C17 -1.2(14) . . . . ?
Fe1 C15 C16 C17 58.1(9) . . . . ?
C14 C15 C16 Fe1 -59.3(9) . . . . ?
C15 C16 C17 C18 2.3(15) . . . . ?
Fe1 C16 C17 C18 60.2(10) . . . . ?
C15 C16 C17 Fe1 -57.9(8) . . . . ?
C16 C17 C18 C14 -2.5(16) . . . . ?
Fe1 C17 C18 C14 58.0(10) . . . . ?
C16 C17 C18 Fe1 -60.5(10) . . . . ?
C15 C14 C18 C17 1.7(16) . . . . ?
Fe1 C14 C18 C17 -58.6(10) . . . . ?
C15 C14 C18 Fe1 60.3(9) . . . . ?
O4 C19 C20 C25 -13.6(18) . . . . ?
O5 C19 C20 C25 164.6(11) . . . . ?
O4 C19 C20 C21 165.9(12) . . . . ?
O5 C19 C20 C21 -15.9(16) . . . . ?
C25 C20 C21 C22 -3.7(16) . . . . ?
C19 C20 C21 C22 176.8(11) . . . . ?
C25 C20 C21 C26 179.7(10) . . . . ?
C19 C20 C21 C26 0.2(17) . . . . ?
C20 C21 C22 C23 2.6(18) . . . . ?
C26 C21 C22 C23 179.4(11) . . . . ?
C21 C22 C23 C24 -0.2(19) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
C21 C20 C25 C24 2.6(18) . . . . ?
C19 C20 C25 C24 -177.9(13) . . . . ?
C22 C21 C26 O6 -71.3(15) . . . . ?
C20 C21 C26 O6 105.5(15) . . . . ?
C22 C21 C26 C27 106.5(13) . . . . ?
C20 C21 C26 C27 -76.7(14) . . . . ?
O6 C26 C27 C28 175.9(12) . . . . ?
C21 C26 C27 C28 -1.8(17) . . . . ?
O6 C26 C27 C31 7.3(19) . . . . ?
C21 C26 C27 C31 -170.5(11) . . . . ?
O6 C26 C27 Fe2 91.4(14) . . . . ?
C21 C26 C27 Fe2 -86.4(11) . . . . ?
C26 C27 C28 C29 -173.3(10) . . . . ?
C31 C27 C28 C29 -2.7(12) . . . . ?
Fe2 C27 C28 C29 -60.5(7) . . . . ?
C26 C27 C28 Fe2 -112.8(11) . . . . ?
C31 C27 C28 Fe2 57.8(7) . . . . ?
C27 C28 C29 C30 2.6(13) . . . . ?
Fe2 C28 C29 C30 -58.2(8) . . . . ?
C27 C28 C29 Fe2 60.7(7) . . . . ?
C28 C29 C30 C31 -1.4(14) . . . . ?
Fe2 C29 C30 C31 -60.0(8) . . . . ?
C28 C29 C30 Fe2 58.5(8) . . . . ?
C29 C30 C31 C27 -0.3(14) . . . . ?
Fe2 C30 C31 C27 -60.9(8) . . . . ?
C29 C30 C31 Fe2 60.6(9) . . . . ?
C28 C27 C31 C30 1.9(12) . . . . ?
C26 C27 C31 C30 172.2(11) . . . . ?
Fe2 C27 C31 C30 60.4(8) . . . . ?
C28 C27 C31 Fe2 -58.5(7) . . . . ?
C26 C27 C31 Fe2 111.8(11) . . . . ?
C36 C32 C33 C34 -1.2(14) . . . . ?
Fe2 C32 C33 C34 -59.2(9) . . . . ?
C36 C32 C33 Fe2 58.0(8) . . . . ?
C32 C33 C34 C35 1.8(16) . . . . ?
Fe2 C33 C34 C35 -58.2(10) . . . . ?
C32 C33 C34 Fe2 59.9(9) . . . . ?
C33 C34 C35 C36 -1.6(17) . . . . ?
Fe2 C34 C35 C36 -61.3(10) . . . . ?
C33 C34 C35 Fe2 59.7(11) . . . . ?
C34 C35 C36 C32 0.7(15) . . . . ?
Fe2 C35 C36 C32 -60.0(8) . . . . ?
C34 C35 C36 Fe2 60.7(10) . . . . ?
C33 C32 C36 C35 0.3(14) . . . . ?
Fe2 C32 C36 C35 59.0(9) . . . . ?
C33 C32 C36 Fe2 -58.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20D O17 0.85 1.88 2.73(8) 179.3 2_666
O20 H20C O9 0.85 2.47 3.32(9) 175.7 2_666
O19 H19D O12 0.85 2.22 3.07(4) 178.7 2_666
O19 H19C O5 0.85 2.05 2.900(17) 176.8 2_666
O18 H18D O12 0.85 2.51 3.25(5) 145.8 2_666
O18 H18C O8 0.85 2.45 3.18(3) 144.3 2_666
O18 H18C O6 0.85 2.64 3.23(3) 128.3 .
O17 H17D O4 0.85 1.93 2.70(2) 150.0 1_565
O17 H17C O2 0.85 2.18 2.94(2) 150.0 1_455
O16 H16D O20 0.85 1.80 2.65(8) 174.9 1_565
O16 H16C O4 0.85 2.11 2.96(3) 178.9 1_565
O15 H15D O19 0.85 2.05 2.87(2) 163.6 .
O15 H15C O3 0.85 2.03 2.86(2) 164.2 2_676
O14 H14D O20 0.85 2.25 3.09(8) 168.5 2_766
O14 H14C O2 0.85 2.05 2.89(2) 170.7 .
O14 H14C O1 0.85 2.64 3.26(3) 130.8 .
O13 H13D O19 0.85 2.41 3.23(3) 164.2 2_666
O13 H13C O18 0.85 1.89 2.73(5) 166.3 .
O12 H12D O18 0.85 2.40 3.25(5) 177.1 2_666
O12 H12C O14 0.85 1.45 2.30(5) 177.6 2_766
O11 H11D O15 0.85 1.96 2.81(3) 173.8 1_655
O11 H11C O4 0.85 2.34 3.19(3) 176.5 2_666
O10 H10D O2 0.85 2.00 2.850(17) 178.2 .
O10 H10C O16 0.85 2.10 2.95(3) 176.7 .
O9 H9D O12 0.85 2.42 3.27(4) 175.6 2_666
O9 H9C O5 0.85 1.98 2.831(16) 176.0 2_666
O8 H8D O5 0.85 2.03 2.823(14) 156.1 2_666
O8 H8C O1 0.85 1.94 2.735(14) 155.4 2_766
O7 H7B O1 0.85 1.96 2.795(13) 165.0 2_766
O7 H7A O19 0.85 1.98 2.816(17) 167.1 1_655

_refine_diff_density_max         1.268
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.147

