# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Ca
_database_code_depnum_ccdc_archive 'CCDC 1419587'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            wcz
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Ca N24 O23, Cd Cl4, 7(H2 O)'
_chemical_formula_sum            'C42 H70 Ca Cd Cl4 N24 O23'
_chemical_formula_weight         1573.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.74(2)
_cell_length_b                   15.068(12)
_cell_length_c                   19.967(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.436(11)
_cell_angle_gamma                90.00
_cell_volume                     6301(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    2275
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3240
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_T_max  0.9091
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21067
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5517
_reflns_number_gt                2275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1990P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.3397
_refine_ls_wR_factor_gt          0.2904
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.47272(7) 0.21814(10) -0.25957(11) 0.1038(7) Uani 0.50 1 d P . .
Cl1 Cl 0.51571(18) 0.1344(2) -0.1362(3) 0.1440(13) Uani 1 1 d . . .
Cl2 Cl 0.3574(3) 0.2306(4) -0.3318(4) 0.1136(18) Uani 0.50 1 d P . .
Cl3 Cl 0.5000 0.3654(4) -0.2500 0.230(4) Uani 1 2 d S . .
O1W O 0.5999(3) 0.2348(5) 0.2897(4) 0.103(2) Uani 1 1 d . . .
O2W O 0.5521(3) 0.0573(5) 0.2193(4) 0.103(2) Uani 1 1 d . . .
Ca1 Ca 0.5000 0.16235(16) 0.2500 0.0665(7) Uani 1 2 d S . .
C1 C 0.3945(4) 0.0648(6) 0.0440(5) 0.072(2) Uani 1 1 d . . .
C2 C 0.3230(4) -0.0056(7) -0.0875(5) 0.086(3) Uani 1 1 d . . .
H2 H 0.3298 -0.0671 -0.0978 0.103 Uiso 1 1 calc R . .
C3 C 0.3622(4) 0.0602(7) -0.0948(5) 0.077(3) Uani 1 1 d . . .
C4 C 0.2541(4) 0.0976(7) -0.1923(5) 0.078(3) Uani 1 1 d . . .
C5 C 0.4558(4) 0.1624(7) 0.0206(5) 0.078(3) Uani 1 1 d . . .
H5A H 0.4906 0.1526 0.0815 0.093 Uiso 1 1 calc R . .
H5B H 0.4729 0.1524 -0.0102 0.093 Uiso 1 1 calc R . .
C6 C 0.3266(5) 0.2006(9) -0.1904(6) 0.102(4) Uani 1 1 d . . .
H6A H 0.2883 0.2135 -0.2488 0.122 Uiso 1 1 calc R . .
H6B H 0.3609 0.1852 -0.1932 0.122 Uiso 1 1 calc R . .
C7 C 0.4439(3) 0.2999(6) 0.0721(5) 0.059(2) Uani 1 1 d . . .
C8 C 0.4100(4) 0.3046(7) -0.0662(5) 0.081(3) Uani 1 1 d . . .
C9 C 0.4003(4) 0.3969(6) -0.0426(5) 0.073(2) Uani 1 1 d . . .
H9 H 0.4266 0.4422 -0.0438 0.087 Uiso 1 1 calc R . .
C10 C 0.3016(5) 0.3474(8) -0.1667(6) 0.081(3) Uani 1 1 d . . .
C11 C 0.4341(4) 0.4556(6) 0.0992(5) 0.081(3) Uani 1 1 d . . .
H11A H 0.4663 0.4367 0.1586 0.098 Uiso 1 1 calc R . .
H11B H 0.4516 0.5063 0.0890 0.098 Uiso 1 1 calc R . .
C12 C 0.3036(4) 0.4977(8) -0.1192(6) 0.096(3) Uani 1 1 d . . .
H12A H 0.3321 0.5450 -0.1112 0.115 Uiso 1 1 calc R . .
H12B H 0.2639 0.5020 -0.1780 0.115 Uiso 1 1 calc R . .
C13 C 0.3667(4) 0.4707(6) 0.1471(6) 0.078(3) Uani 1 1 d . . .
C14 C 0.3325(4) 0.5521(6) 0.0227(6) 0.082(3) Uani 1 1 d . . .
C15 C 0.2894(4) 0.5715(6) 0.0490(6) 0.088(3) Uani 1 1 d . . .
H15 H 0.2892 0.6354 0.0605 0.105 Uiso 1 1 calc R . .
C16 C 0.2273(5) 0.5133(6) -0.0926(6) 0.082(3) Uani 1 1 d . . .
C17 C 0.2010(5) -0.0263(6) -0.1787(6) 0.085(3) Uani 1 1 d . . .
H17A H 0.1651 -0.0052 -0.2358 0.102 Uiso 1 1 calc R . .
H17B H 0.2075 -0.0892 -0.1837 0.102 Uiso 1 1 calc R . .
C18 C 0.1673(4) 0.5567(7) -0.0417(6) 0.085(3) Uani 1 1 d . . .
H18A H 0.1677 0.6166 -0.0223 0.102 Uiso 1 1 calc R . .
H18B H 0.1321 0.5537 -0.1032 0.102 Uiso 1 1 calc R . .
C19 C 0.3966(6) 0.0154(9) -0.1239(8) 0.133(5) Uani 1 1 d . . .
H19A H 0.4277 -0.0263 -0.0805 0.200 Uiso 1 1 calc R . .
H19B H 0.4182 0.0599 -0.1328 0.200 Uiso 1 1 calc R . .
H19C H 0.3659 -0.0161 -0.1770 0.200 Uiso 1 1 calc R . .
C20 C 0.4552(7) 0.3174(10) -0.0917(10) 0.144(5) Uani 1 1 d . . .
H20A H 0.4336 0.3538 -0.1428 0.216 Uiso 1 1 calc R . .
H20B H 0.4651 0.2600 -0.1028 0.216 Uiso 1 1 calc R . .
H20C H 0.4944 0.3464 -0.0453 0.216 Uiso 1 1 calc R . .
C21 C 0.3658(7) 0.6293(12) 0.0211(12) 0.190(7) Uani 1 1 d . . .
H21A H 0.3950 0.6541 0.0781 0.285 Uiso 1 1 calc R . .
H21B H 0.3348 0.6739 -0.0176 0.285 Uiso 1 1 calc R . .
H21C H 0.3896 0.6105 0.0017 0.285 Uiso 1 1 calc R . .
N1 N 0.3442(3) 0.0050(5) -0.0006(4) 0.075(2) Uani 1 1 d . . .
N2 N 0.4061(3) 0.0964(5) -0.0081(4) 0.076(2) Uani 1 1 d . . .
N3 N 0.2572(3) 0.0217(5) -0.1511(4) 0.076(2) Uani 1 1 d . . .
N4 N 0.3140(3) 0.1249(6) -0.1585(4) 0.081(2) Uani 1 1 d . . .
N5 N 0.4361(3) 0.2532(5) 0.0090(4) 0.0686(18) Uani 1 1 d . . .
N6 N 0.4221(3) 0.3829(5) 0.0424(4) 0.0692(19) Uani 1 1 d . . .
N7 N 0.3449(3) 0.2806(6) -0.1386(4) 0.079(2) Uani 1 1 d . . .
N8 N 0.3333(3) 0.4127(6) -0.1090(4) 0.075(2) Uani 1 1 d . . .
N9 N 0.3769(3) 0.4840(5) 0.0874(4) 0.075(2) Uani 1 1 d . . .
N10 N 0.3155(3) 0.5183(5) 0.1238(4) 0.0727(19) Uani 1 1 d . . .
N11 N 0.2888(3) 0.5140(5) -0.0621(4) 0.0738(19) Uani 1 1 d . . .
N12 N 0.2267(4) 0.5420(5) -0.0274(5) 0.084(2) Uani 1 1 d . . .
O1 O 0.4206(2) 0.0865(4) 0.1182(3) 0.0786(17) Uani 1 1 d . . .
O2 O 0.4692(2) 0.2732(4) 0.1450(3) 0.0669(15) Uani 1 1 d . . .
O3 O 0.4021(3) 0.4245(4) 0.2111(4) 0.0831(17) Uani 1 1 d . . .
O4 O 0.2048(3) 0.1361(4) -0.2495(4) 0.093(2) Uani 1 1 d . . .
O5 O 0.2472(3) 0.3484(5) -0.2293(4) 0.098(2) Uani 1 1 d . . .
O6 O 0.1813(3) 0.4869(5) -0.1639(4) 0.100(2) Uani 1 1 d . . .


_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
Cd1 Cd1 1.257(3) 2_654 ?
Cd1 Cl3 2.306(6) . ?
Cd1 Cl1 2.338(5) . ?
Cd1 Cl2 2.469(7) . ?
Cd1 Cl1 2.612(5) 2_654 ?
Cl1 Cd1 2.612(5) 2_654 ?
Cl3 Cd1 2.306(6) 2_654 ?
O1W Ca1 2.515(7) . ?
O2W Ca1 2.425(7) . ?
Ca1 O2 2.391(6) 2_655 ?
Ca1 O2 2.391(6) . ?
Ca1 O1 2.407(5) . ?
Ca1 O1 2.407(5) 2_655 ?
Ca1 O2W 2.425(7) 2_655 ?
Ca1 O1W 2.515(7) 2_655 ?
C1 O1 1.224(9) . ?
C1 N2 1.345(11) . ?
C1 N1 1.388(11) . ?
C2 N3 1.449(10) . ?
C2 N1 1.461(11) . ?
C2 C3 1.515(14) . ?
C2 H2 0.9900 . ?
C3 N2 1.465(10) . ?
C3 N4 1.480(12) . ?
C3 C19 1.516(13) . ?
C4 O4 1.228(10) . ?
C4 N4 1.358(11) . ?
C4 N3 1.381(12) . ?
C5 N5 1.431(12) . ?
C5 N2 1.462(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.447(13) . ?
C6 N7 1.460(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.230(9) . ?
C7 N5 1.340(10) . ?
C7 N6 1.352(10) . ?
C8 N5 1.428(10) . ?
C8 N7 1.455(11) . ?
C8 C9 1.541(13) . ?
C8 C20 1.587(14) . ?
C9 N6 1.426(10) . ?
C9 N8 1.438(10) . ?
C9 H9 0.9900 . ?
C10 O5 1.191(10) . ?
C10 N8 1.341(12) . ?
C10 N7 1.365(12) . ?
C11 N9 1.458(11) . ?
C11 N6 1.462(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.440(13) . ?
C12 N8 1.455(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.229(10) . ?
C13 N10 1.346(11) . ?
C13 N9 1.395(12) . ?
C14 N11 1.449(11) . ?
C14 C21 1.478(18) . ?
C14 N9 1.492(11) . ?
C14 C15 1.563(14) . ?
C15 N10 1.438(11) . ?
C15 N12 1.468(11) . ?
C15 H15 0.9900 . ?
C16 O6 1.234(11) . ?
C16 N11 1.353(11) . ?
C16 N12 1.382(12) . ?
C17 N10 1.418(11) 7 ?
C17 N3 1.432(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N1 1.411(12) 7 ?
C18 N12 1.444(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N1 C18 1.411(12) 7 ?
N10 C17 1.418(11) 7 ?

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
Cd1 Cd1 Cl3 74.18(6) 2_654 . ?
Cd1 Cd1 Cl1 87.84(16) 2_654 . ?
Cl3 Cd1 Cl1 120.60(12) . . ?
Cd1 Cd1 Cl2 165.8(2) 2_654 . ?
Cl3 Cd1 Cl2 101.03(16) . . ?
Cl1 Cd1 Cl2 105.88(18) . . ?
Cd1 Cd1 Cl1 63.41(15) 2_654 2_654 ?
Cl3 Cd1 Cl1 110.05(11) . 2_654 ?
Cl1 Cd1 Cl1 110.81(19) . 2_654 ?
Cl2 Cd1 Cl1 107.15(18) . 2_654 ?
Cd1 Cl1 Cd1 28.75(9) . 2_654 ?
Cd1 Cl3 Cd1 31.63(11) . 2_654 ?
O2 Ca1 O2 91.4(3) 2_655 . ?
O2 Ca1 O1 151.61(19) 2_655 . ?
O2 Ca1 O1 77.50(19) . . ?
O2 Ca1 O1 77.50(19) 2_655 2_655 ?
O2 Ca1 O1 151.61(19) . 2_655 ?
O1 Ca1 O1 123.3(3) . 2_655 ?
O2 Ca1 O2W 100.0(2) 2_655 2_655 ?
O2 Ca1 O2W 137.61(19) . 2_655 ?
O1 Ca1 O2W 73.3(2) . 2_655 ?
O1 Ca1 O2W 70.6(2) 2_655 2_655 ?
O2 Ca1 O2W 137.61(19) 2_655 . ?
O2 Ca1 O2W 100.0(2) . . ?
O1 Ca1 O2W 70.6(2) . . ?
O1 Ca1 O2W 73.3(2) 2_655 . ?
O2W Ca1 O2W 98.5(4) 2_655 . ?
O2 Ca1 O1W 72.6(2) 2_655 . ?
O2 Ca1 O1W 72.1(2) . . ?
O1 Ca1 O1W 126.3(2) . . ?
O1 Ca1 O1W 79.6(2) 2_655 . ?
O2W Ca1 O1W 150.2(2) 2_655 . ?
O2W Ca1 O1W 72.5(2) . . ?
O2 Ca1 O1W 72.1(2) 2_655 2_655 ?
O2 Ca1 O1W 72.6(2) . 2_655 ?
O1 Ca1 O1W 79.6(2) . 2_655 ?
O1 Ca1 O1W 126.3(2) 2_655 2_655 ?
O2W Ca1 O1W 72.5(2) 2_655 2_655 ?
O2W Ca1 O1W 150.2(2) . 2_655 ?
O1W Ca1 O1W 128.5(3) . 2_655 ?
O1 C1 N2 127.5(9) . . ?
O1 C1 N1 123.1(9) . . ?
N2 C1 N1 109.3(8) . . ?
N3 C2 N1 111.9(7) . . ?
N3 C2 C3 105.4(8) . . ?
N1 C2 C3 105.3(7) . . ?
N3 C2 H2 111.3 . . ?
N1 C2 H2 111.3 . . ?
C3 C2 H2 111.3 . . ?
N2 C3 N4 113.5(7) . . ?
N2 C3 C2 102.8(7) . . ?
N4 C3 C2 103.2(7) . . ?
N2 C3 C19 112.8(8) . . ?
N4 C3 C19 112.1(8) . . ?
C2 C3 C19 111.5(9) . . ?
O4 C4 N4 124.8(11) . . ?
O4 C4 N3 125.3(9) . . ?
N4 C4 N3 109.8(9) . . ?
N5 C5 N2 115.7(7) . . ?
N5 C5 H5A 108.3 . . ?
N2 C5 H5A 108.3 . . ?
N5 C5 H5B 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
N4 C6 N7 113.9(7) . . ?
N4 C6 H6A 108.8 . . ?
N7 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
N7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N5 126.1(8) . . ?
O2 C7 N6 126.3(7) . . ?
N5 C7 N6 107.5(7) . . ?
N5 C8 N7 114.3(8) . . ?
N5 C8 C9 103.4(6) . . ?
N7 C8 C9 101.7(7) . . ?
N5 C8 C20 115.6(8) . . ?
N7 C8 C20 112.9(8) . . ?
C9 C8 C20 107.1(9) . . ?
N6 C9 N8 118.4(7) . . ?
N6 C9 C8 102.1(7) . . ?
N8 C9 C8 102.5(7) . . ?
N6 C9 H9 111.0 . . ?
N8 C9 H9 111.0 . . ?
C8 C9 H9 111.0 . . ?
O5 C10 N8 126.9(11) . . ?
O5 C10 N7 127.7(10) . . ?
N8 C10 N7 105.4(8) . . ?
N9 C11 N6 113.0(7) . . ?
N9 C11 H11A 109.0 . . ?
N6 C11 H11A 109.0 . . ?
N9 C11 H11B 109.0 . . ?
N6 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N11 C12 N8 115.8(7) . . ?
N11 C12 H12A 108.3 . . ?
N8 C12 H12A 108.3 . . ?
N11 C12 H12B 108.3 . . ?
N8 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O3 C13 N10 128.5(10) . . ?
O3 C13 N9 122.4(9) . . ?
N10 C13 N9 109.1(8) . . ?
N11 C14 C21 110.2(10) . . ?
N11 C14 N9 111.6(7) . . ?
C21 C14 N9 113.2(9) . . ?
N11 C14 C15 103.9(7) . . ?
C21 C14 C15 116.2(11) . . ?
N9 C14 C15 101.3(7) . . ?
N10 C15 N12 114.4(8) . . ?
N10 C15 C14 105.2(7) . . ?
N12 C15 C14 101.5(8) . . ?
N10 C15 H15 111.7 . . ?
N12 C15 H15 111.7 . . ?
C14 C15 H15 111.7 . . ?
O6 C16 N11 125.6(10) . . ?
O6 C16 N12 127.0(9) . . ?
N11 C16 N12 107.3(8) . . ?
N10 C17 N3 114.5(7) 7 . ?
N10 C17 H17A 108.6 7 . ?
N3 C17 H17A 108.6 . . ?
N10 C17 H17B 108.6 7 . ?
N3 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N1 C18 N12 113.7(7) 7 . ?
N1 C18 H18A 108.8 7 . ?
N12 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 7 . ?
N12 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C3 C19 H19A 109.5 . . ?
C3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C18 121.9(7) . 7 ?
C1 N1 C2 109.8(8) . . ?
C18 N1 C2 124.8(8) 7 . ?
C1 N2 C5 121.9(7) . . ?
C1 N2 C3 112.5(8) . . ?
C5 N2 C3 125.5(7) . . ?
C4 N3 C17 121.9(7) . . ?
C4 N3 C2 110.3(8) . . ?
C17 N3 C2 127.2(9) . . ?
C4 N4 C6 123.1(8) . . ?
C4 N4 C3 110.9(9) . . ?
C6 N4 C3 125.5(8) . . ?
C7 N5 C8 113.1(8) . . ?
C7 N5 C5 121.5(7) . . ?
C8 N5 C5 125.3(7) . . ?
C7 N6 C9 113.8(7) . . ?
C7 N6 C11 121.7(6) . . ?
C9 N6 C11 122.9(7) . . ?
C10 N7 C8 114.2(8) . . ?
C10 N7 C6 119.5(8) . . ?
C8 N7 C6 125.1(8) . . ?
C10 N8 C9 115.5(8) . . ?
C10 N8 C12 121.8(8) . . ?
C9 N8 C12 122.3(8) . . ?
C13 N9 C11 124.3(7) . . ?
C13 N9 C14 111.4(8) . . ?
C11 N9 C14 122.2(8) . . ?
C13 N10 C17 121.1(8) . 7 ?
C13 N10 C15 112.9(8) . . ?
C17 N10 C15 125.0(8) 7 . ?
C16 N11 C12 119.8(8) . . ?
C16 N11 C14 113.6(8) . . ?
C12 N11 C14 125.0(8) . . ?
C16 N12 C18 121.1(8) . . ?
C16 N12 C15 113.5(8) . . ?
C18 N12 C15 124.3(8) . . ?
C1 O1 Ca1 154.3(6) . . ?
C7 O2 Ca1 154.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.097

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.092 0.213 0.607 60 21 ' '
2 0.908 0.213 0.893 60 21 ' '
3 0.250 0.250 1.000 100 28 ' '
4 0.750 0.250 0.500 100 28 ' '
5 0.408 0.287 0.393 60 21 ' '
6 0.592 0.287 0.107 60 21 ' '
7 0.408 0.713 0.893 60 21 ' '
8 0.592 0.713 0.607 60 21 ' '
9 0.250 0.750 0.500 100 28 ' '
10 0.750 0.750 1.000 100 28 ' '
11 0.092 0.787 0.107 60 21 ' '
12 0.908 0.787 0.393 60 21 ' '
_platon_squeeze_details          
;?
# PLATON/SQUEEZE was used for both structures to take the
# disordered solvent contribution to the refinement into account.# 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ba
_database_code_depnum_ccdc_archive 'CCDC 1419588'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            wcz
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Ba2 N24 O19, Cd Cl4, 2Cl, 14(H2 O)'
_chemical_formula_sum            'C42 H90 Ba2 Cd Cl6 N24 O33'
_chemical_formula_weight         2059.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.998(6)
_cell_length_b                   18.882(8)
_cell_length_c                   27.686(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.018(6)
_cell_angle_gamma                90.00
_cell_volume                     7836(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    4863
_cell_measurement_theta_min      1.31
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4144
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_T_max  0.8226
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34899
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1953
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13383
_reflns_number_gt                4863
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
#Some instructions, isor and dule, were employed for refine.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13383
_refine_ls_number_parameters     893
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1967
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2980
_refine_ls_wR_factor_gt          0.2573
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.907
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl7 Cl 0.7652(10) 0.1193(7) -0.0224(4) 0.169(5) Uani 0.580(12) 1 d PU A 1
Cl8 Cl 0.7901(12) 0.1734(12) -0.0396(6) 0.180(8) Uani 0.420(12) 1 d P A 2
Cl9 Cl 1.0515(15) -0.0418(8) 0.1504(8) 0.310(14) Uani 0.580(12) 1 d P A 1
Cl10 Cl 1.1413(14) 0.5595(11) 0.3416(7) 0.214(10) Uani 0.420(12) 1 d P A 2
O1W O 0.7563(5) 0.5022(4) 0.3380(3) 0.054(2) Uani 1 1 d . . .
O2W O 0.8148(6) 0.0944(5) 0.2600(3) 0.073(3) Uani 1 1 d . . .
O3W O 0.9882(8) 0.4847(6) 0.3233(4) 0.110(4) Uani 1 1 d . . .
O4W O 0.6077(11) -0.0731(7) -0.0074(4) 0.149(6) Uani 1 1 d . . .
O5W O 0.4394(10) -0.0493(7) 0.0622(6) 0.158(6) Uani 1 1 d . . .
O6W O 0.7745(13) 0.0096(9) 0.0454(5) 0.185(7) Uani 1 1 d . . .
O7W O 0.5752(15) 0.0875(8) 0.0769(7) 0.215(9) Uani 1 1 d . . .
Ba1 Ba 0.64705(6) 0.02131(4) 0.24675(3) 0.0605(3) Uani 1 1 d . . .
Ba2 Ba 0.62051(8) -0.06129(5) 0.09305(3) 0.0872(4) Uani 1 1 d . . .
Cd1 Cd 1.2615(2) 0.40049(17) 0.11626(12) 0.1288(12) Uani 0.50 1 d P . .
Cd2 Cd 1.1701(3) 0.5096(2) 0.0591(2) 0.188(2) Uani 0.50 1 d P . .
Cl1 Cl 1.3384(12) 0.4502(7) 0.0657(4) 0.361(8) Uani 1 1 d . . .
Cl2 Cl 1.0763(17) 0.4616(5) 0.1005(6) 0.518(16) Uani 1 1 d . . .
Cl3 Cl 1.2384(12) 0.2785(7) 0.0893(5) 0.188(6) Uani 0.50 1 d P . .
Cl4 Cl 1.3045(6) 0.3960(6) 0.2021(3) 0.111(3) Uani 0.50 1 d P . .
Cl5 Cl 1.1351(14) 0.5203(9) -0.0265(6) 0.250(11) Uani 0.50 1 d P . .
Cl6 Cl 1.2001(9) 0.6240(10) 0.0923(11) 0.350(18) Uani 0.50 1 d P . .
C1 C 0.6760(12) 0.0998(9) 0.3810(6) 0.075(4) Uani 1 1 d U . .
C2 C 0.7305(16) 0.1569(10) 0.4520(6) 0.111(6) Uani 1 1 d U . .
H2 H 0.7320 0.1307 0.4825 0.134 Uiso 1 1 calc R . .
C3 C 0.6368(14) 0.1824(9) 0.4392(6) 0.100(6) Uani 1 1 d U . .
C4 C 0.7350(15) 0.2799(11) 0.4400(6) 0.085(5) Uani 1 1 d . . .
C5 C 0.5220(13) 0.1357(8) 0.3755(6) 0.089(5) Uani 1 1 d . . .
H5A H 0.4808 0.1455 0.4009 0.107 Uiso 1 1 calc R . .
H5B H 0.5122 0.0874 0.3648 0.107 Uiso 1 1 calc R . .
C6 C 0.5855(15) 0.3088(11) 0.4096(7) 0.122(6) Uani 1 1 d U . .
H6A H 0.6071 0.3567 0.4144 0.146 Uiso 1 1 calc R . .
H6B H 0.5337 0.3032 0.4293 0.146 Uiso 1 1 calc R . .
C7 C 0.5008(9) 0.1672(10) 0.2840(6) 0.071(4) Uani 1 1 d U . .
C8 C 0.4826(10) 0.2632(8) 0.3392(7) 0.085(6) Uani 1 1 d . . .
C9 C 0.4744(11) 0.2895(8) 0.2879(7) 0.091(6) Uani 1 1 d . . .
H9 H 0.4173 0.3138 0.2819 0.110 Uiso 1 1 calc R . .
C10 C 0.5884(13) 0.3476(9) 0.3269(7) 0.083(5) Uani 1 1 d U . .
C11 C 0.4757(11) 0.2229(9) 0.2080(6) 0.087(5) Uani 1 1 d U . .
H11A H 0.4259 0.2522 0.1971 0.105 Uiso 1 1 calc R . .
H11B H 0.4623 0.1747 0.1980 0.105 Uiso 1 1 calc R . .
C12 C 0.5504(11) 0.3903(8) 0.2456(7) 0.095(5) Uani 1 1 d . . .
H12A H 0.4903 0.4004 0.2334 0.114 Uiso 1 1 calc R . .
H12B H 0.5760 0.4341 0.2581 0.114 Uiso 1 1 calc R . .
C13 C 0.6255(9) 0.2020(9) 0.1723(5) 0.059(4) Uani 1 1 d . . .
C14 C 0.5716(13) 0.3201(9) 0.1670(6) 0.093(5) Uani 1 1 d U . .
C15 C 0.6460(11) 0.3143(7) 0.1344(5) 0.071(4) Uani 1 1 d U . .
H15 H 0.6276 0.3212 0.1005 0.085 Uiso 1 1 calc R . .
C16 C 0.6835(11) 0.3941(7) 0.1949(6) 0.062(4) Uani 1 1 d . . .
C17 C 0.7501(11) 0.2066(8) 0.1149(5) 0.070(4) Uani 1 1 d . . .
H17A H 0.7409 0.1558 0.1152 0.084 Uiso 1 1 calc R . .
H17B H 0.7419 0.2226 0.0818 0.084 Uiso 1 1 calc R . .
C18 C 0.7919(10) 0.3908(7) 0.1298(5) 0.068(4) Uani 1 1 d . . .
H18A H 0.7819 0.3924 0.0950 0.081 Uiso 1 1 calc R . .
H18B H 0.8067 0.4384 0.1406 0.081 Uiso 1 1 calc R . .
C19 C 0.8958(11) 0.1670(8) 0.1467(5) 0.065(4) Uani 1 1 d . . .
C20 C 0.8887(14) 0.2823(8) 0.1145(6) 0.081(5) Uani 1 1 d U . .
C21 C 0.9851(15) 0.2680(8) 0.1337(6) 0.100(7) Uani 1 1 d . . .
H21 H 1.0282 0.2759 0.1085 0.120 Uiso 1 1 calc R . .
C22 C 0.9298(11) 0.3661(8) 0.1735(6) 0.070(4) Uani 1 1 d . . .
C23 C 1.0558(10) 0.1495(8) 0.1618(6) 0.078(4) Uani 1 1 d U . .
H23A H 1.1063 0.1635 0.1430 0.093 Uiso 1 1 calc R . .
H23B H 1.0421 0.1006 0.1538 0.093 Uiso 1 1 calc R . .
C24 C 1.0788(11) 0.3288(8) 0.1979(6) 0.075(4) Uani 1 1 d U . .
H24A H 1.0775 0.3758 0.2120 0.090 Uiso 1 1 calc R . .
H24B H 1.1275 0.3273 0.1758 0.090 Uiso 1 1 calc R . .
C25 C 1.0647(9) 0.1001(8) 0.2435(6) 0.062(4) Uani 1 1 d . . .
C26 C 1.1392(10) 0.2062(7) 0.2350(6) 0.083(5) Uani 1 1 d U . .
C27 C 1.1505(11) 0.1818(8) 0.2881(6) 0.087(5) Uani 1 1 d U . .
H27 H 1.2132 0.1733 0.2976 0.105 Uiso 1 1 calc R . .
C28 C 1.0834(10) 0.2952(9) 0.2824(8) 0.082(5) Uani 1 1 d U . .
C29 C 1.0961(13) 0.0726(8) 0.3274(8) 0.101(6) Uani 1 1 d . . .
H29A H 1.1553 0.0716 0.3427 0.122 Uiso 1 1 calc R . .
H29B H 1.0831 0.0251 0.3158 0.122 Uiso 1 1 calc R . .
C30 C 1.1198(13) 0.2480(8) 0.3687(7) 0.099(6) Uani 1 1 d U . .
H30A H 1.1763 0.2282 0.3804 0.119 Uiso 1 1 calc R . .
H30B H 1.1183 0.2976 0.3778 0.119 Uiso 1 1 calc R . .
C31 C 0.9507(13) 0.0659(7) 0.3642(7) 0.076(5) Uani 1 1 d . . .
C32 C 1.0541(14) 0.1381(8) 0.4021(7) 0.098(6) Uani 1 1 d U . .
H32 H 1.1099 0.1257 0.4194 0.118 Uiso 1 1 calc R . .
C33 C 0.9722(17) 0.1321(10) 0.4343(7) 0.119(7) Uani 1 1 d U . .
C34 C 0.9834(14) 0.2468(10) 0.4145(7) 0.089(5) Uani 1 1 d . . .
C35 C 0.8203(16) 0.0607(9) 0.4160(7) 0.109(7) Uani 1 1 d . . .
H35A H 0.8053 0.0198 0.3962 0.131 Uiso 1 1 calc R . .
H35B H 0.8237 0.0448 0.4493 0.131 Uiso 1 1 calc R . .
C36 C 0.8712(16) 0.2242(10) 0.4770(7) 0.107(6) Uani 1 1 d . . .
H36A H 0.8848 0.2725 0.4866 0.128 Uiso 1 1 calc R . .
H36B H 0.8761 0.1943 0.5054 0.128 Uiso 1 1 calc R . .
C37 C 0.5689(16) 0.1753(11) 0.4816(7) 0.167(11) Uani 1 1 d . . .
H37A H 0.5117 0.1936 0.4711 0.251 Uiso 1 1 calc R . .
H37B H 0.5908 0.2017 0.5092 0.251 Uiso 1 1 calc R . .
H37C H 0.5630 0.1263 0.4903 0.251 Uiso 1 1 calc R . .
C38 C 0.3970(14) 0.2730(12) 0.3633(8) 0.147(8) Uani 1 1 d U . .
H38A H 0.3514 0.2456 0.3468 0.221 Uiso 1 1 calc R . .
H38B H 0.3808 0.3222 0.3624 0.221 Uiso 1 1 calc R . .
H38C H 0.4033 0.2577 0.3963 0.221 Uiso 1 1 calc R . .
C39 C 0.4965(15) 0.3503(12) 0.1323(12) 0.219(15) Uani 1 1 d U . .
H39A H 0.4436 0.3584 0.1501 0.328 Uiso 1 1 calc R . .
H39B H 0.4837 0.3169 0.1069 0.328 Uiso 1 1 calc R . .
H39C H 0.5160 0.3941 0.1187 0.328 Uiso 1 1 calc R . .
C40 C 0.8887(19) 0.2925(15) 0.0612(10) 0.205(11) Uani 1 1 d U . .
H40A H 0.9037 0.2486 0.0459 0.307 Uiso 1 1 calc R . .
H40B H 0.9318 0.3279 0.0535 0.307 Uiso 1 1 calc R . .
H40C H 0.8305 0.3074 0.0498 0.307 Uiso 1 1 calc R . .
C41 C 1.2390(15) 0.2060(13) 0.2205(9) 0.165(9) Uani 1 1 d U . .
H41A H 1.2690 0.2463 0.2345 0.247 Uiso 1 1 calc R . .
H41B H 1.2419 0.2081 0.1859 0.247 Uiso 1 1 calc R . .
H41C H 1.2674 0.1634 0.2320 0.247 Uiso 1 1 calc R . .
C42 C 0.986(2) 0.0950(12) 0.4826(9) 0.195(12) Uani 1 1 d . . .
H42A H 0.9311 0.0932 0.4989 0.293 Uiso 1 1 calc R . .
H42B H 1.0297 0.1207 0.5021 0.293 Uiso 1 1 calc R . .
H42C H 1.0076 0.0477 0.4774 0.293 Uiso 1 1 calc R . .
N1 N 0.7496(11) 0.1095(6) 0.4111(5) 0.084(4) Uani 1 1 d U . .
N2 N 0.6116(11) 0.1426(7) 0.3946(4) 0.080(4) Uani 1 1 d . . .
N3 N 0.7836(14) 0.2204(8) 0.4562(6) 0.104(5) Uani 1 1 d U . .
N4 N 0.6539(11) 0.2608(7) 0.4279(5) 0.086(4) Uani 1 1 d . . .
N5 N 0.5030(8) 0.1862(6) 0.3334(6) 0.088(4) Uani 1 1 d . . .
N6 N 0.4800(7) 0.2244(6) 0.2574(5) 0.071(3) Uani 1 1 d U . .
N7 N 0.5556(9) 0.3017(6) 0.3590(5) 0.082(4) Uani 1 1 d . . .
N8 N 0.5463(9) 0.3377(6) 0.2858(7) 0.083(4) Uani 1 1 d . . .
N9 N 0.5542(9) 0.2460(6) 0.1827(5) 0.077(4) Uani 1 1 d . . .
N10 N 0.6796(8) 0.2408(5) 0.1448(4) 0.069(3) Uani 1 1 d . . .
N11 N 0.6047(9) 0.3646(5) 0.2051(4) 0.070(3) Uani 1 1 d . . .
N12 N 0.7074(8) 0.3687(6) 0.1523(4) 0.062(3) Uani 1 1 d . . .
N13 N 0.8360(9) 0.2201(6) 0.1298(4) 0.064(3) Uani 1 1 d . . .
N14 N 0.9808(9) 0.1924(6) 0.1470(4) 0.063(3) Uani 1 1 d . . .
N15 N 0.8644(9) 0.3470(6) 0.1403(5) 0.066(3) Uani 1 1 d . . .
N16 N 0.9979(9) 0.3164(6) 0.1720(5) 0.081(4) Uani 1 1 d . . .
N17 N 1.0826(8) 0.1527(6) 0.2122(5) 0.078(3) Uani 1 1 d U . .
N18 N 1.0983(8) 0.1171(6) 0.2880(6) 0.078(4) Uani 1 1 d . . .
N19 N 1.0954(9) 0.2768(6) 0.2363(6) 0.095(5) Uani 1 1 d . . .
N20 N 1.1119(9) 0.2413(8) 0.3154(7) 0.108(5) Uani 1 1 d U . .
N21 N 1.0319(11) 0.0899(6) 0.3647(5) 0.086(4) Uani 1 1 d . . .
N22 N 0.9099(12) 0.0852(6) 0.4031(5) 0.089(4) Uani 1 1 d . . .
N23 N 1.0499(11) 0.2122(7) 0.3894(5) 0.089(4) Uani 1 1 d . . .
N24 N 0.9290(13) 0.2024(8) 0.4440(6) 0.110(5) Uani 1 1 d . . .
O1 O 0.6773(6) 0.0625(5) 0.3455(3) 0.072(3) Uani 1 1 d . . .
O2 O 0.5117(6) 0.1042(5) 0.2707(4) 0.074(3) Uani 1 1 d . . .
O3 O 0.6326(6) 0.1390(5) 0.1833(3) 0.064(2) Uani 1 1 d . . .
O4 O 0.8730(6) 0.1086(4) 0.1598(3) 0.069(3) Uani 1 1 d . . .
O5 O 1.0236(6) 0.0458(5) 0.2326(4) 0.080(3) Uani 1 1 d . . .
O6 O 0.9174(6) 0.0223(5) 0.3334(4) 0.080(3) Uani 1 1 d . . .
O7 O 0.7669(10) 0.3397(6) 0.4368(4) 0.112(5) Uani 1 1 d . . .
O8 O 0.6542(7) 0.3891(5) 0.3342(4) 0.094(4) Uani 1 1 d U . .
O9 O 0.7262(6) 0.4356(5) 0.2211(3) 0.067(3) Uani 1 1 d . . .
O10 O 0.9290(7) 0.4178(5) 0.2007(4) 0.077(3) Uani 1 1 d . . .
O11 O 1.0460(7) 0.3501(5) 0.2974(4) 0.093(3) Uani 1 1 d . . .
O12 O 0.9710(8) 0.3131(6) 0.4117(4) 0.097(4) Uani 1 1 d . . .


_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
O1W Ba1 2.824(8) 2_655 ?
O1W Ba2 2.872(8) 2_655 ?
O2W Ba1 2.881(9) . ?
O3W Ba1 2.841(11) 2_655 ?
O3W Ba2 3.008(13) 2_655 ?
O4W Ba2 2.790(11) . ?
O5W Ba2 2.828(13) . ?
O6W Ba2 3.013(15) . ?
O7W Ba2 2.921(17) . ?
Ba1 O9 2.628(10) 2_645 ?
Ba1 O2 2.666(9) . ?
Ba1 O10 2.712(9) 2_645 ?
Ba1 O1W 2.824(8) 2_645 ?
Ba1 O3 2.835(9) . ?
Ba1 O3W 2.841(11) 2_645 ?
Ba1 O1 2.864(10) . ?
Ba1 Ba2 4.536(2) . ?
Ba2 O7 2.670(12) 2_645 ?
Ba2 O12 2.741(11) 2_645 ?
Ba2 O1W 2.872(8) 2_645 ?
Ba2 O3W 3.008(13) 2_645 ?
Cd1 Cl1 2.070(16) . ?
Cd1 Cl4 2.441(10) . ?
Cd1 Cl3 2.443(13) . ?
Cd1 Cd2 2.912(6) . ?
Cd2 Cl2 2.056(15) . ?
Cd2 Cl6 2.384(15) . ?
Cd2 Cl5 2.415(19) . ?
Cd2 Cl1 2.764(17) . ?
C1 O1 1.208(17) . ?
C1 N2 1.325(19) . ?
C1 N1 1.374(19) . ?
C2 N3 1.44(2) . ?
C2 N1 1.48(2) . ?
C2 C3 1.52(2) . ?
C2 H2 0.9800 . ?
C3 N2 1.48(2) . ?
C3 N4 1.54(2) . ?
C3 C37 1.59(2) . ?
C4 O7 1.23(2) . ?
C4 N4 1.30(2) . ?
C4 N3 1.40(2) . ?
C5 N2 1.432(19) . ?
C5 N5 1.53(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N4 1.45(2) . ?
C6 N7 1.46(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.258(18) . ?
C7 N6 1.339(18) . ?
C7 N5 1.411(18) . ?
C8 N7 1.410(18) . ?
C8 C38 1.48(2) . ?
C8 N5 1.496(17) . ?
C8 C9 1.51(2) . ?
C9 N8 1.413(18) . ?
C9 N6 1.496(18) . ?
C9 H9 0.9800 . ?
C10 O8 1.27(2) . ?
C10 N8 1.29(2) . ?
C10 N7 1.347(19) . ?
C11 N6 1.367(17) . ?
C11 N9 1.457(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N11 1.491(18) . ?
C12 N8 1.50(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O3 1.233(16) . ?
C13 N10 1.349(16) . ?
C13 N9 1.392(16) . ?
C14 N11 1.422(19) . ?
C14 C15 1.46(2) . ?
C14 N9 1.490(19) . ?
C14 C39 1.56(3) . ?
C15 N12 1.453(17) . ?
C15 N10 1.502(16) . ?
C15 H15 0.9800 . ?
C16 O9 1.232(16) . ?
C16 N12 1.334(17) . ?
C16 N11 1.347(17) . ?
C17 N13 1.363(17) . ?
C17 N10 1.509(17) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N15 1.387(17) . ?
C18 N12 1.492(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O4 1.212(15) . ?
C19 N14 1.363(16) . ?
C19 N13 1.413(18) . ?
C20 N15 1.468(17) . ?
C20 N13 1.486(17) . ?
C20 C40 1.49(3) . ?
C20 C21 1.55(2) . ?
C21 N16 1.408(18) . ?
C21 N14 1.476(17) . ?
C21 H21 0.9800 . ?
C22 O10 1.233(17) . ?
C22 N15 1.370(19) . ?
C22 N16 1.388(18) . ?
C23 N14 1.434(17) . ?
C23 N17 1.439(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N16 1.407(18) . ?
C24 N19 1.463(19) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O5 1.229(16) . ?
C25 N17 1.350(17) . ?
C25 N18 1.354(18) . ?
C26 N17 1.449(17) . ?
C26 N19 1.487(18) . ?
C26 C27 1.54(2) . ?
C26 C41 1.56(2) . ?
C27 N18 1.451(18) . ?
C27 N20 1.483(19) . ?
C27 H27 0.9800 . ?
C28 O11 1.256(18) . ?
C28 N19 1.34(2) . ?
C28 N20 1.42(2) . ?
C29 N18 1.38(2) . ?
C29 N21 1.47(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N23 1.39(2) . ?
C30 N20 1.48(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O6 1.273(16) . ?
C31 N21 1.299(19) . ?
C31 N22 1.310(19) . ?
C32 N21 1.408(19) . ?
C32 N23 1.442(19) . ?
C32 C33 1.55(3) . ?
C32 H32 0.9800 . ?
C33 N24 1.50(2) . ?
C33 C42 1.52(3) . ?
C33 N22 1.53(2) . ?
C34 O12 1.267(18) . ?
C34 N23 1.40(2) . ?
C34 N24 1.44(2) . ?
C35 N1 1.41(2) . ?
C35 N22 1.48(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N24 1.35(2) . ?
C36 N3 1.42(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O7 Ba2 2.670(12) 2_655 ?
O9 Ba1 2.628(10) 2_655 ?
O10 Ba1 2.712(9) 2_655 ?
O12 Ba2 2.741(11) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba1 O1W Ba2 105.6(3) 2_655 2_655 ?
Ba1 O3W Ba2 101.7(4) 2_655 2_655 ?
O9 Ba1 O2 145.7(3) 2_645 . ?
O9 Ba1 O10 71.8(3) 2_645 2_645 ?
O2 Ba1 O10 87.2(3) . 2_645 ?
O9 Ba1 O1W 79.4(3) 2_645 2_645 ?
O2 Ba1 O1W 134.4(3) . 2_645 ?
O10 Ba1 O1W 126.3(2) 2_645 2_645 ?
O9 Ba1 O3 137.0(3) 2_645 . ?
O2 Ba1 O3 69.6(3) . . ?
O10 Ba1 O3 150.8(3) 2_645 . ?
O1W Ba1 O3 67.4(2) 2_645 . ?
O9 Ba1 O3W 124.9(3) 2_645 2_645 ?
O2 Ba1 O3W 77.3(3) . 2_645 ?
O10 Ba1 O3W 83.5(3) 2_645 2_645 ?
O1W Ba1 O3W 77.1(3) 2_645 2_645 ?
O3 Ba1 O3W 74.4(3) . 2_645 ?
O9 Ba1 O1 75.8(3) 2_645 . ?
O2 Ba1 O1 72.5(3) . . ?
O10 Ba1 O1 74.8(3) 2_645 . ?
O1W Ba1 O1 139.4(2) 2_645 . ?
O3 Ba1 O1 112.6(3) . . ?
O3W Ba1 O1 143.4(3) 2_645 . ?
O9 Ba1 O2W 68.5(3) 2_645 . ?
O2 Ba1 O2W 110.9(3) . . ?
O10 Ba1 O2W 131.2(3) 2_645 . ?
O1W Ba1 O2W 72.3(2) 2_645 . ?
O3 Ba1 O2W 75.6(3) . . ?
O3W Ba1 O2W 143.4(3) 2_645 . ?
O1 Ba1 O2W 68.9(2) . . ?
O9 Ba1 Ba2 98.32(19) 2_645 . ?
O2 Ba1 Ba2 113.1(2) . . ?
O10 Ba1 Ba2 103.4(2) 2_645 . ?
O1W Ba1 Ba2 37.58(16) 2_645 . ?
O3 Ba1 Ba2 71.70(19) . . ?
O3W Ba1 Ba2 40.5(3) 2_645 . ?
O1 Ba1 Ba2 174.2(2) . . ?
O2W Ba1 Ba2 109.36(17) . . ?
O7 Ba2 O12 72.5(4) 2_645 2_645 ?
O7 Ba2 O4W 70.0(4) 2_645 . ?
O12 Ba2 O4W 82.3(4) 2_645 . ?
O7 Ba2 O5W 125.0(4) 2_645 . ?
O12 Ba2 O5W 65.2(3) 2_645 . ?
O4W Ba2 O5W 71.0(5) . . ?
O7 Ba2 O1W 95.7(3) 2_645 2_645 ?
O12 Ba2 O1W 134.6(3) 2_645 2_645 ?
O4W Ba2 O1W 135.8(4) . 2_645 ?
O5W Ba2 O1W 139.1(3) . 2_645 ?
O7 Ba2 O7W 140.6(5) 2_645 . ?
O12 Ba2 O7W 135.3(4) 2_645 . ?
O4W Ba2 O7W 85.2(5) . . ?
O5W Ba2 O7W 70.2(4) . . ?
O1W Ba2 O7W 80.9(4) 2_645 . ?
O7 Ba2 O3W 143.7(3) 2_645 2_645 ?
O12 Ba2 O3W 90.2(3) 2_645 2_645 ?
O4W Ba2 O3W 140.4(4) . 2_645 ?
O5W Ba2 O3W 70.6(4) . 2_645 ?
O1W Ba2 O3W 73.8(3) 2_645 2_645 ?
O7W Ba2 O3W 73.2(5) . 2_645 ?
O7 Ba2 O6W 70.9(4) 2_645 . ?
O12 Ba2 O6W 138.9(4) 2_645 . ?
O4W Ba2 O6W 68.1(5) . . ?
O5W Ba2 O6W 125.1(5) . . ?
O1W Ba2 O6W 67.7(4) 2_645 . ?
O7W Ba2 O6W 71.5(6) . . ?
O3W Ba2 O6W 130.8(4) 2_645 . ?
O7 Ba2 Ba1 119.7(3) 2_645 . ?
O12 Ba2 Ba1 111.7(2) 2_645 . ?
O4W Ba2 Ba1 164.4(3) . . ?
O5W Ba2 Ba1 107.9(3) . . ?
O1W Ba2 Ba1 36.84(16) 2_645 . ?
O7W Ba2 Ba1 79.9(4) . . ?
O3W Ba2 Ba1 37.8(2) 2_645 . ?
O6W Ba2 Ba1 102.4(3) . . ?
Cl1 Cd1 Cl4 122.6(5) . . ?
Cl1 Cd1 Cl3 107.3(4) . . ?
Cl4 Cd1 Cl3 107.1(4) . . ?
Cl1 Cd1 Cd2 64.8(5) . . ?
Cl4 Cd1 Cd2 131.1(3) . . ?
Cl3 Cd1 Cd2 116.2(4) . . ?
Cl2 Cd2 Cl6 107.9(8) . . ?
Cl2 Cd2 Cl5 117.1(9) . . ?
Cl6 Cd2 Cl5 109.5(9) . . ?
Cl2 Cd2 Cl1 115.1(7) . . ?
Cl6 Cd2 Cl1 100.5(5) . . ?
Cl5 Cd2 Cl1 105.4(5) . . ?
Cl2 Cd2 Cd1 72.7(6) . . ?
Cl6 Cd2 Cd1 110.6(7) . . ?
Cl5 Cd2 Cd1 132.4(4) . . ?
Cl1 Cd2 Cd1 42.7(3) . . ?
Cd1 Cl1 Cd2 72.5(5) . . ?
O1 C1 N2 128.3(17) . . ?
O1 C1 N1 122.4(17) . . ?
N2 C1 N1 108.9(15) . . ?
N3 C2 N1 116.3(16) . . ?
N3 C2 C3 105.1(17) . . ?
N1 C2 C3 102.5(14) . . ?
N3 C2 H2 110.8 . . ?
N1 C2 H2 110.8 . . ?
C3 C2 H2 110.8 . . ?
N2 C3 C2 104.0(14) . . ?
N2 C3 N4 111.0(14) . . ?
C2 C3 N4 101.1(15) . . ?
N2 C3 C37 114.9(17) . . ?
C2 C3 C37 114.5(17) . . ?
N4 C3 C37 110.4(14) . . ?
O7 C4 N4 127(2) . . ?
O7 C4 N3 123.9(19) . . ?
N4 C4 N3 109(2) . . ?
N2 C5 N5 111.9(13) . . ?
N2 C5 H5A 109.2 . . ?
N5 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
N5 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 N7 118.0(16) . . ?
N4 C6 H6A 107.8 . . ?
N7 C6 H6A 107.8 . . ?
N4 C6 H6B 107.8 . . ?
N7 C6 H6B 107.8 . . ?
H6A C6 H6B 107.2 . . ?
O2 C7 N6 129.1(16) . . ?
O2 C7 N5 121.7(15) . . ?
N6 C7 N5 109.1(15) . . ?
N7 C8 C38 115.8(14) . . ?
N7 C8 N5 112.6(13) . . ?
C38 C8 N5 110.8(14) . . ?
N7 C8 C9 103.5(13) . . ?
C38 C8 C9 109.9(16) . . ?
N5 C8 C9 103.3(13) . . ?
N8 C9 N6 116.6(12) . . ?
N8 C9 C8 102.3(16) . . ?
N6 C9 C8 104.9(13) . . ?
N8 C9 H9 110.8 . . ?
N6 C9 H9 110.8 . . ?
C8 C9 H9 110.8 . . ?
O8 C10 N8 125.6(17) . . ?
O8 C10 N7 126(2) . . ?
N8 C10 N7 107.9(18) . . ?
N6 C11 N9 117.6(13) . . ?
N6 C11 H11A 107.9 . . ?
N9 C11 H11A 107.9 . . ?
N6 C11 H11B 107.9 . . ?
N9 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
N11 C12 N8 112.4(12) . . ?
N11 C12 H12A 109.1 . . ?
N8 C12 H12A 109.1 . . ?
N11 C12 H12B 109.1 . . ?
N8 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O3 C13 N10 127.9(13) . . ?
O3 C13 N9 125.9(13) . . ?
N10 C13 N9 106.0(13) . . ?
N11 C14 C15 104.3(15) . . ?
N11 C14 N9 113.5(13) . . ?
C15 C14 N9 104.8(13) . . ?
N11 C14 C39 117.7(17) . . ?
C15 C14 C39 101.3(17) . . ?
N9 C14 C39 113.0(16) . . ?
N12 C15 C14 103.0(13) . . ?
N12 C15 N10 112.6(12) . . ?
C14 C15 N10 102.1(12) . . ?
N12 C15 H15 112.8 . . ?
C14 C15 H15 112.8 . . ?
N10 C15 H15 112.8 . . ?
O9 C16 N12 126.9(15) . . ?
O9 C16 N11 125.6(15) . . ?
N12 C16 N11 107.5(14) . . ?
N13 C17 N10 115.3(12) . . ?
N13 C17 H17A 108.5 . . ?
N10 C17 H17A 108.5 . . ?
N13 C17 H17B 108.5 . . ?
N10 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
N15 C18 N12 114.6(10) . . ?
N15 C18 H18A 108.6 . . ?
N12 C18 H18A 108.6 . . ?
N15 C18 H18B 108.6 . . ?
N12 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O4 C19 N14 126.3(15) . . ?
O4 C19 N13 124.1(14) . . ?
N14 C19 N13 109.6(12) . . ?
N15 C20 N13 112.0(12) . . ?
N15 C20 C40 112.5(17) . . ?
N13 C20 C40 113.8(16) . . ?
N15 C20 C21 103.0(13) . . ?
N13 C20 C21 105.3(13) . . ?
C40 C20 C21 109.3(16) . . ?
N16 C21 N14 116.5(13) . . ?
N16 C21 C20 104.2(14) . . ?
N14 C21 C20 101.9(13) . . ?
N16 C21 H21 111.2 . . ?
N14 C21 H21 111.2 . . ?
C20 C21 H21 111.2 . . ?
O10 C22 N15 126.5(15) . . ?
O10 C22 N16 125.2(17) . . ?
N15 C22 N16 108.2(15) . . ?
N14 C23 N17 116.3(11) . . ?
N14 C23 H23A 108.2 . . ?
N17 C23 H23A 108.2 . . ?
N14 C23 H23B 108.2 . . ?
N17 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
N16 C24 N19 112.4(13) . . ?
N16 C24 H24A 109.1 . . ?
N19 C24 H24A 109.1 . . ?
N16 C24 H24B 109.1 . . ?
N19 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O5 C25 N17 124.5(16) . . ?
O5 C25 N18 125.9(15) . . ?
N17 C25 N18 109.5(14) . . ?
N17 C26 N19 112.5(13) . . ?
N17 C26 C27 104.4(12) . . ?
N19 C26 C27 106.2(12) . . ?
N17 C26 C41 116.0(13) . . ?
N19 C26 C41 115.9(14) . . ?
C27 C26 C41 99.8(15) . . ?
N18 C27 N20 114.7(13) . . ?
N18 C27 C26 102.1(13) . . ?
N20 C27 C26 103.1(14) . . ?
N18 C27 H27 112.1 . . ?
N20 C27 H27 112.1 . . ?
C26 C27 H27 112.1 . . ?
O11 C28 N19 127.3(18) . . ?
O11 C28 N20 120.3(18) . . ?
N19 C28 N20 112.2(16) . . ?
N18 C29 N21 117.0(13) . . ?
N18 C29 H29A 108.0 . . ?
N21 C29 H29A 108.0 . . ?
N18 C29 H29B 108.0 . . ?
N21 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
N23 C30 N20 109.6(14) . . ?
N23 C30 H30A 109.8 . . ?
N20 C30 H30A 109.8 . . ?
N23 C30 H30B 109.8 . . ?
N20 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O6 C31 N21 125.4(18) . . ?
O6 C31 N22 123.1(17) . . ?
N21 C31 N22 110.9(16) . . ?
N21 C32 N23 116.2(14) . . ?
N21 C32 C33 101.8(15) . . ?
N23 C32 C33 100.5(16) . . ?
N21 C32 H32 112.4 . . ?
N23 C32 H32 112.4 . . ?
C33 C32 H32 112.4 . . ?
N24 C33 C42 107.4(17) . . ?
N24 C33 N22 110.6(16) . . ?
C42 C33 N22 107.1(18) . . ?
N24 C33 C32 113.1(18) . . ?
C42 C33 C32 117(2) . . ?
N22 C33 C32 101.4(14) . . ?
O12 C34 N23 123(2) . . ?
O12 C34 N24 121.5(19) . . ?
N23 C34 N24 115.9(16) . . ?
N1 C35 N22 117.4(14) . . ?
N1 C35 H35A 107.9 . . ?
N22 C35 H35A 107.9 . . ?
N1 C35 H35B 107.9 . . ?
N22 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
N24 C36 N3 108.5(16) . . ?
N24 C36 H36A 110.0 . . ?
N3 C36 H36A 110.0 . . ?
N24 C36 H36B 110.0 . . ?
N3 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C38 H38A 109.5 . . ?
C8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C39 H39A 109.5 . . ?
C14 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C14 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C41 H41A 109.5 . . ?
C26 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C26 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C35 123.8(15) . . ?
C1 N1 C2 111.9(16) . . ?
C35 N1 C2 119.3(16) . . ?
C1 N2 C5 121.6(14) . . ?
C1 N2 C3 112.3(16) . . ?
C5 N2 C3 124.2(14) . . ?
C4 N3 C36 123.5(17) . . ?
C4 N3 C2 111.1(18) . . ?
C36 N3 C2 125.2(18) . . ?
C4 N4 C6 124.2(17) . . ?
C4 N4 C3 112.1(18) . . ?
C6 N4 C3 123.6(17) . . ?
C7 N5 C8 110.6(15) . . ?
C7 N5 C5 125.5(13) . . ?
C8 N5 C5 123.9(15) . . ?
C7 N6 C11 122.4(14) . . ?
C7 N6 C9 111.6(15) . . ?
C11 N6 C9 125.5(14) . . ?
C10 N7 C8 111.8(17) . . ?
C10 N7 C6 117.9(17) . . ?
C8 N7 C6 128.8(15) . . ?
C10 N8 C9 114.1(17) . . ?
C10 N8 C12 121.7(14) . . ?
C9 N8 C12 120.6(17) . . ?
C13 N9 C11 124.0(12) . . ?
C13 N9 C14 110.9(13) . . ?
C11 N9 C14 125.0(13) . . ?
C13 N10 C15 113.9(12) . . ?
C13 N10 C17 121.6(11) . . ?
C15 N10 C17 121.9(11) . . ?
C16 N11 C14 112.0(14) . . ?
C16 N11 C12 122.0(12) . . ?
C14 N11 C12 124.4(15) . . ?
C16 N12 C15 111.6(12) . . ?
C16 N12 C18 121.8(12) . . ?
C15 N12 C18 126.4(12) . . ?
C17 N13 C19 123.3(12) . . ?
C17 N13 C20 124.6(14) . . ?
C19 N13 C20 108.5(13) . . ?
C19 N14 C23 121.9(12) . . ?
C19 N14 C21 112.8(14) . . ?
C23 N14 C21 125.2(14) . . ?
C22 N15 C18 121.4(12) . . ?
C22 N15 C20 111.1(14) . . ?
C18 N15 C20 127.0(15) . . ?
C22 N16 C24 119.6(14) . . ?
C22 N16 C21 112.4(16) . . ?
C24 N16 C21 125.7(15) . . ?
C25 N17 C23 122.4(14) . . ?
C25 N17 C26 111.1(14) . . ?
C23 N17 C26 126.2(14) . . ?
C25 N18 C29 124.0(13) . . ?
C25 N18 C27 112.5(15) . . ?
C29 N18 C27 122.7(15) . . ?
C28 N19 C24 119.5(14) . . ?
C28 N19 C26 109.2(15) . . ?
C24 N19 C26 130.4(14) . . ?
C28 N20 C30 126.2(15) . . ?
C28 N20 C27 109.2(17) . . ?
C30 N20 C27 123.5(16) . . ?
C31 N21 C32 115.6(17) . . ?
C31 N21 C29 123.3(15) . . ?
C32 N21 C29 121.0(16) . . ?
C31 N22 C35 124.5(14) . . ?
C31 N22 C33 109.4(17) . . ?
C35 N22 C33 126.0(17) . . ?
C30 N23 C34 122.7(15) . . ?
C30 N23 C32 123.1(17) . . ?
C34 N23 C32 111.0(17) . . ?
C36 N24 C34 126.6(16) . . ?
C36 N24 C33 133.0(19) . . ?
C34 N24 C33 99.0(17) . . ?
C1 O1 Ba1 158.0(11) . . ?
C7 O2 Ba1 137.4(9) . . ?
C13 O3 Ba1 156.0(9) . . ?
C4 O7 Ba2 156.5(12) . 2_655 ?
C16 O9 Ba1 161.0(10) . 2_655 ?
C22 O10 Ba1 155.7(10) . 2_655 ?
C34 O12 Ba2 158.4(13) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.570
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.155

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 238 111 ' '
2 -0.078 0.764 0.470 75 34 ' '
3 0.078 0.236 0.530 75 32 ' '
4 0.184 0.744 0.709 88 29 ' '
5 0.210 0.470 0.276 76 27 ' '
6 0.316 0.244 0.791 88 28 ' '
7 0.291 -0.030 0.227 75 29 ' '
8 0.502 0.500 0.501 236 109 ' '
9 0.421 0.735 -0.030 74 33 ' '
10 0.579 0.265 0.030 75 32 ' '
11 0.684 0.756 0.209 88 30 ' '
12 0.709 0.030 0.773 75 25 ' '
13 0.816 0.256 0.291 88 28 ' '
14 0.791 0.530 0.727 76 30 ' '
_platon_squeeze_details          
;?
# PLATON/SQUEEZE was used for both structures to take the
# disordered solvent contribution to the refinement into account.# 
;
