# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1524823'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_publ_requested_journal_name     Polyhedron

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H76 N24 Na2 O25, Cd2 Cl8, 2(H3 0), H2 0'
_chemical_formula_sum            'C44 H84 Cd2 Cl8 N24 Na2 O28'
_chemical_formula_weight         1951.73

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'
Na Na 0.0362 0.0249 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4270(7)
_cell_length_b                   12.6422(7)
_cell_length_c                   12.9901(7)
_cell_angle_alpha                77.653(2)
_cell_angle_beta                 65.0740(10)
_cell_angle_gamma                80.762(2)
_cell_volume                     1802.18(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_T_max  0.8032
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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            15975
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.55
_reflns_number_total             8258
_reflns_number_gt                6997
_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)+(0.0637P)²+6.9405P] 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         8258
_refine_ls_number_parameters     515
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_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
O5W O -0.1396(4) -0.1785(5) 0.9745(5) 0.0818(17) Uani 1 1 d . . .
O6W O 0.3150(8) 0.1016(9) 1.1028(10) 0.071(3) Uani 0.50 1 d P A 1
O7W O 0.6148(12) -0.0307(8) 0.8703(10) 0.085(4) Uani 0.50 1 d P B 2
O1W O 0.3703(4) -0.1750(3) 0.2485(3) 0.0456(9) Uani 1 1 d . . .
O2W O 0.5933(6) -0.2831(5) 0.0555(6) 0.097(2) Uani 1 1 d . . .
O3W O 0.5228(8) 0.0475(8) 0.6501(8) 0.139(3) Uani 1 1 d . . .
O4W O 0.4371(7) 0.0238(6) 0.8999(7) 0.0440(17) Uani 0.50 1 d PU . 1
O4W' O 0.3234(11) 0.0611(9) 0.9686(10) 0.079(3) Uani 0.50 1 d PU C 2
Na1 Na 0.5751(2) -0.1933(2) 0.2223(3) 0.0270(6) Uani 0.60 1 d P . 1
Na2 Na 0.6295(4) -0.0148(3) 0.7558(3) 0.0229(8) Uani 0.40 1 d P . 2
Cd1 Cd 1.0773(2) -0.47908(8) 0.10436(5) 0.0269(4) Uani 0.914(8) 1 d P . 1
Cd1' Cd 1.1232(17) -0.4950(8) 0.1078(5) 0.0256(18) Uani 0.086(8) 1 d PU . 2
Cl1 Cl 0.96635(9) -0.58497(8) 0.29289(9) 0.0248(2) Uani 1 1 d . . .
Cl2 Cl 1.06822(11) -0.28006(9) 0.07645(9) 0.0340(3) Uani 1 1 d . . .
Cl3 Cl 1.14688(11) -0.55929(9) -0.07486(10) 0.0353(3) Uani 1 1 d . . .
Cl4 Cl 1.29052(13) -0.52015(13) 0.10440(12) 0.0486(3) Uani 1 1 d . . .
C1 C 0.8237(3) -0.1481(3) 0.2632(3) 0.0201(8) Uani 1 1 d . . .
C2 C 0.9568(3) -0.0804(3) 0.3151(4) 0.0213(8) Uani 1 1 d . . .
C3 C 0.9242(3) -0.1980(3) 0.3863(4) 0.0206(8) Uani 1 1 d . . .
C4 C 0.8536(3) -0.0688(3) 0.5126(4) 0.0237(8) Uani 1 1 d . . .
C5 C 0.8028(3) -0.3344(3) 0.3647(3) 0.0203(8) Uani 1 1 d . . .
H5A H 0.7875 -0.3423 0.2987 0.024 Uiso 1 1 calc R . .
H5B H 0.8674 -0.3887 0.3686 0.024 Uiso 1 1 calc R . .
C6 C 0.8214(4) -0.2586(4) 0.6055(4) 0.0249(8) Uani 1 1 d . . .
H6A H 0.8127 -0.2281 0.6722 0.030 Uiso 1 1 calc R . .
H6B H 0.8823 -0.3198 0.5969 0.030 Uiso 1 1 calc R . .
C7 C 0.5879(4) -0.3539(3) 0.4661(3) 0.0190(7) Uani 1 1 d . . .
C8 C 0.6946(4) -0.3906(3) 0.5842(3) 0.0199(8) Uani 1 1 d . . .
C9 C 0.5597(4) -0.4133(3) 0.6601(4) 0.0201(8) Uani 1 1 d . . .
C10 C 0.6080(4) -0.2696(3) 0.7175(4) 0.0229(8) Uani 1 1 d . . .
C11 C 0.3842(3) -0.3976(3) 0.5984(4) 0.0194(7) Uani 1 1 d . . .
H11A H 0.3789 -0.4081 0.5281 0.023 Uiso 1 1 calc R . .
H11B H 0.3560 -0.4618 0.6566 0.023 Uiso 1 1 calc R . .
C12 C 0.4088(4) -0.3279(3) 0.8353(3) 0.0238(8) Uani 1 1 d . . .
H12A H 0.4210 -0.2997 0.8940 0.029 Uiso 1 1 calc R . .
H12B H 0.3838 -0.4018 0.8677 0.029 Uiso 1 1 calc R . .
C13 C 0.2476(3) -0.2387(3) 0.5763(4) 0.0208(8) Uani 1 1 d . . .
C14 C 0.2453(3) -0.2973(3) 0.7611(3) 0.0202(8) Uani 1 1 d . . .
H14 H 0.2097 -0.3659 0.8064 0.024 Uiso 1 1 calc R . .
C15 C 0.1488(3) -0.2017(3) 0.7639(3) 0.0209(8) Uani 1 1 d . . .
C16 C 0.2721(4) -0.1621(3) 0.8427(3) 0.0241(8) Uani 1 1 d . . .
C17 C 0.9237(4) 0.1021(3) 0.3885(4) 0.0261(9) Uani 1 1 d . . .
H17A H 0.9182 0.1203 0.4603 0.031 Uiso 1 1 calc R . .
H17B H 1.0033 0.1172 0.3296 0.031 Uiso 1 1 calc R . .
C18 C 0.1040(4) -0.0277(3) 0.8474(3) 0.0246(8) Uani 1 1 d . . .
H18A H 0.1241 -0.0044 0.9040 0.030 Uiso 1 1 calc R . .
H18B H 0.0217 -0.0480 0.8861 0.030 Uiso 1 1 calc R . .
C19 C 1.0890(4) -0.0687(4) 0.2416(4) 0.0325(10) Uani 1 1 d . . .
H19A H 1.1319 -0.0811 0.2910 0.049 Uiso 1 1 calc R . .
H19B H 1.0997 0.0040 0.1974 0.049 Uiso 1 1 calc R . .
H19C H 1.1193 -0.1214 0.1896 0.049 Uiso 1 1 calc R . .
C20 C 1.0304(4) -0.2814(4) 0.3733(4) 0.0277(9) Uani 1 1 d . . .
H20A H 1.0700 -0.2930 0.2939 0.041 Uiso 1 1 calc R . .
H20B H 1.0031 -0.3494 0.4228 0.041 Uiso 1 1 calc R . .
H20C H 1.0857 -0.2549 0.3950 0.041 Uiso 1 1 calc R . .
C21 C 0.7836(4) -0.4874(3) 0.5900(4) 0.0297(9) Uani 1 1 d . . .
H21A H 0.7799 -0.5069 0.6678 0.045 Uiso 1 1 calc R . .
H21B H 0.8633 -0.4684 0.5374 0.045 Uiso 1 1 calc R . .
H21C H 0.7643 -0.5486 0.5685 0.045 Uiso 1 1 calc R . .
C22 C 0.5388(4) -0.5278(3) 0.7284(4) 0.0312(10) Uani 1 1 d . . .
H22A H 0.5666 -0.5798 0.6757 0.047 Uiso 1 1 calc R . .
H22B H 0.4545 -0.5330 0.7752 0.047 Uiso 1 1 calc R . .
H22C H 0.5821 -0.5434 0.7777 0.047 Uiso 1 1 calc R . .
N1 N 0.8879(3) -0.0625(3) 0.2449(3) 0.0213(7) Uani 1 1 d . . .
N2 N 0.8423(3) -0.2267(3) 0.3447(3) 0.0199(7) Uani 1 1 d . . .
N3 N 0.9103(3) -0.0129(3) 0.4057(3) 0.0227(7) Uani 1 1 d . . .
N4 N 0.8630(3) -0.1774(3) 0.5050(3) 0.0223(7) Uani 1 1 d . . .
N5 N 0.6967(3) -0.3575(3) 0.4687(3) 0.0198(7) Uani 1 1 d . . .
N6 N 0.5082(3) -0.3896(3) 0.5743(3) 0.0196(6) Uani 1 1 d . . .
N7 N 0.7091(3) -0.2996(3) 0.6293(3) 0.0210(7) Uani 1 1 d . . .
N8 N 0.5206(3) -0.3322(3) 0.7356(3) 0.0204(7) Uani 1 1 d . . .
N9 N 0.3066(3) -0.3034(3) 0.6388(3) 0.0199(7) Uani 1 1 d . . .
N10 N 0.1636(3) -0.1719(3) 0.6463(3) 0.0212(7) Uani 1 1 d . . .
N11 N 0.3145(3) -0.2604(3) 0.8094(3) 0.0226(7) Uani 1 1 d . . .
N12 N 0.1817(3) -0.1218(3) 0.8082(3) 0.0215(7) Uani 1 1 d . . .
O1 O 0.7608(3) -0.1523(2) 0.2129(3) 0.0260(6) Uani 1 1 d . . .
O2 O 0.5655(3) -0.3281(2) 0.3804(3) 0.0239(6) Uani 1 1 d . . .
O3 O 0.2667(3) -0.2423(2) 0.4775(3) 0.0285(7) Uani 1 1 d . . .
O4 O 0.8067(3) -0.0302(3) 0.6011(3) 0.0313(7) Uani 1 1 d . . .
O5 O 0.5971(3) -0.1982(3) 0.7725(3) 0.0347(8) Uani 1 1 d . . .
O6 O 0.3074(3) -0.1174(3) 0.8962(3) 0.0395(8) Uani 1 1 d . . .
O7 O 0.0377(15) -0.2245(11) 0.8254(15) 0.120(5) Uani 0.50 1 d P . .
H7 H 0.0014 -0.2147 0.7828 0.180 Uiso 0.50 1 calc PR . .


_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
O7W Na2 1.393(12) . ?
O1W Na2 2.389(5) 2_656 ?
O1W Na1 2.401(5) . ?
O2W Na1 2.567(8) . ?
O3W Na2 2.236(10) . ?
O3W Na1 2.551(8) 2_656 ?
O4W Na1 2.405(8) 2_656 ?
Na1 O2 2.345(4) . ?
Na1 O1 2.393(4) . ?
Na1 O4W 2.405(8) 2_656 ?
Na1 O3W 2.551(8) 2_656 ?
Na2 O4 2.286(5) . ?
Na2 O5 2.365(5) . ?
Na2 O1W 2.389(5) 2_656 ?
Cd1 Cl2 2.4553(14) . ?
Cd1 Cl1 2.4567(11) . ?
Cd1 Cl3 2.4955(12) . ?
Cd1 Cl4 2.617(3) . ?
Cd1 Cl3 2.921(3) 2_745 ?
Cd1' Cl4 2.04(2) . ?
Cd1' Cl1 2.543(8) . ?
Cd1' Cl3 2.556(7) . ?
Cd1' Cl2 2.680(13) . ?
Cl3 Cd1 2.921(3) 2_745 ?
C1 O1 1.226(5) . ?
C1 N2 1.358(5) . ?
C1 N1 1.368(5) . ?
C2 N1 1.457(5) . ?
C2 N3 1.465(5) . ?
C2 C19 1.525(5) . ?
C2 C3 1.587(6) . ?
C3 N2 1.459(5) . ?
C3 N4 1.464(5) . ?
C3 C20 1.525(5) . ?
C4 O4 1.218(5) . ?
C4 N3 1.357(6) . ?
C4 N4 1.381(5) . ?
C5 N5 1.450(5) . ?
C5 N2 1.455(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.434(6) . ?
C6 N7 1.454(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.223(5) . ?
C7 N5 1.360(5) . ?
C7 N6 1.363(5) . ?
C8 N5 1.459(5) . ?
C8 N7 1.464(5) . ?
C8 C21 1.525(5) . ?
C8 C9 1.583(6) . ?
C9 N8 1.455(5) . ?
C9 N6 1.462(5) . ?
C9 C22 1.526(5) . ?
C10 O5 1.225(5) . ?
C10 N8 1.357(5) . ?
C10 N7 1.362(5) . ?
C11 N9 1.448(5) . ?
C11 N6 1.453(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N8 1.449(5) . ?
C12 N11 1.450(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.212(5) . ?
C13 N10 1.369(5) . ?
C13 N9 1.375(5) . ?
C14 N11 1.435(5) . ?
C14 N9 1.457(5) . ?
C14 C15 1.555(5) . ?
C14 H14 0.9900 . ?
C15 O7 1.314(17) . ?
C15 N10 1.432(5) . ?
C15 N12 1.449(5) . ?
C16 O6 1.224(5) . ?
C16 N11 1.355(5) . ?
C16 N12 1.365(5) . ?
C17 N10 1.447(5) 2_656 ?
C17 N3 1.449(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.443(5) . ?
C18 N1 1.450(5) 2_656 ?
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 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
N1 C18 1.450(5) 2_656 ?
N10 C17 1.447(5) 2_656 ?
O7 H7 0.8300 . ?

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
Na2 O1W Na1 87.83(18) 2_656 . ?
Na2 O3W Na1 87.6(3) . 2_656 ?
O2 Na1 O1 87.72(13) . . ?
O2 Na1 O1W 99.64(15) . . ?
O1 Na1 O1W 160.84(19) . . ?
O2 Na1 O4W 164.2(3) . 2_656 ?
O1 Na1 O4W 90.3(2) . 2_656 ?
O1W Na1 O4W 77.8(2) . 2_656 ?
O2 Na1 O3W 92.2(3) . 2_656 ?
O1 Na1 O3W 86.8(2) . 2_656 ?
O1W Na1 O3W 75.3(2) . 2_656 ?
O4W Na1 O3W 72.1(3) 2_656 2_656 ?
O2 Na1 O2W 109.28(18) . . ?
O1 Na1 O2W 114.3(2) . . ?
O1W Na1 O2W 80.07(19) . . ?
O4W Na1 O2W 85.8(2) 2_656 . ?
O3W Na1 O2W 149.7(3) 2_656 . ?
O7W Na2 O3W 139.0(6) . . ?
O7W Na2 O4 125.7(6) . . ?
O3W Na2 O4 94.8(3) . . ?
O7W Na2 O5 91.2(5) . . ?
O3W Na2 O5 93.5(3) . . ?
O4 Na2 O5 91.60(17) . . ?
O7W Na2 O1W 87.7(5) . 2_656 ?
O3W Na2 O1W 81.7(3) . 2_656 ?
O4 Na2 O1W 96.12(19) . 2_656 ?
O5 Na2 O1W 171.2(2) . 2_656 ?
Cl2 Cd1 Cl1 121.12(5) . . ?
Cl2 Cd1 Cl3 115.45(5) . . ?
Cl1 Cd1 Cl3 120.56(4) . . ?
Cl2 Cd1 Cl4 97.96(7) . . ?
Cl1 Cd1 Cl4 98.49(8) . . ?
Cl3 Cd1 Cl4 90.25(8) . . ?
Cl2 Cd1 Cl3 84.08(8) . 2_745 ?
Cl1 Cd1 Cl3 86.36(7) . 2_745 ?
Cl3 Cd1 Cl3 82.53(7) . 2_745 ?
Cl4 Cd1 Cl3 172.66(4) . 2_745 ?
Cl4 Cd1' Cl1 113.8(6) . . ?
Cl4 Cd1' Cl3 103.6(5) . . ?
Cl1 Cd1' Cl3 115.0(4) . . ?
Cl4 Cd1' Cl2 107.8(3) . . ?
Cl1 Cd1' Cl2 110.0(6) . . ?
Cl3 Cd1' Cl2 106.1(5) . . ?
Cd1 Cl1 Cd1' 13.4(4) . . ?
Cd1 Cl2 Cd1' 12.2(3) . . ?
Cd1 Cl3 Cd1' 13.3(4) . . ?
Cd1 Cl3 Cd1 97.47(7) . 2_745 ?
Cd1' Cl3 Cd1 110.7(5) . 2_745 ?
Cd1' Cl4 Cd1 2.5(2) . . ?
O1 C1 N2 126.2(4) . . ?
O1 C1 N1 124.9(4) . . ?
N2 C1 N1 108.9(3) . . ?
N1 C2 N3 113.0(3) . . ?
N1 C2 C19 111.8(4) . . ?
N3 C2 C19 111.6(3) . . ?
N1 C2 C3 102.2(3) . . ?
N3 C2 C3 102.3(3) . . ?
C19 C2 C3 115.3(3) . . ?
N2 C3 N4 111.7(3) . . ?
N2 C3 C20 113.0(3) . . ?
N4 C3 C20 111.0(3) . . ?
N2 C3 C2 102.9(3) . . ?
N4 C3 C2 102.8(3) . . ?
C20 C3 C2 114.9(3) . . ?
O4 C4 N3 125.6(4) . . ?
O4 C4 N4 125.8(4) . . ?
N3 C4 N4 108.5(3) . . ?
N5 C5 N2 114.4(3) . . ?
N5 C5 H5A 108.7 . . ?
N2 C5 H5A 108.7 . . ?
N5 C5 H5B 108.7 . . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N4 C6 N7 115.0(3) . . ?
N4 C6 H6A 108.5 . . ?
N7 C6 H6A 108.5 . . ?
N4 C6 H6B 108.5 . . ?
N7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O2 C7 N5 126.1(4) . . ?
O2 C7 N6 125.2(4) . . ?
N5 C7 N6 108.6(3) . . ?
N5 C8 N7 112.0(3) . . ?
N5 C8 C21 111.8(3) . . ?
N7 C8 C21 112.4(3) . . ?
N5 C8 C9 102.6(3) . . ?
N7 C8 C9 102.6(3) . . ?
C21 C8 C9 114.7(3) . . ?
N8 C9 N6 112.8(3) . . ?
N8 C9 C22 111.5(3) . . ?
N6 C9 C22 112.0(3) . . ?
N8 C9 C8 102.4(3) . . ?
N6 C9 C8 102.2(3) . . ?
C22 C9 C8 115.3(3) . . ?
O5 C10 N8 125.1(4) . . ?
O5 C10 N7 125.8(4) . . ?
N8 C10 N7 109.1(3) . . ?
N9 C11 N6 113.9(3) . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N11 113.2(3) . . ?
N8 C12 H12A 108.9 . . ?
N11 C12 H12A 108.9 . . ?
N8 C12 H12B 108.9 . . ?
N11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N10 127.0(4) . . ?
O3 C13 N9 125.4(4) . . ?
N10 C13 N9 107.6(3) . . ?
N11 C14 N9 114.7(3) . . ?
N11 C14 C15 103.1(3) . . ?
N9 C14 C15 102.7(3) . . ?
N11 C14 H14 111.9 . . ?
N9 C14 H14 111.9 . . ?
C15 C14 H14 111.9 . . ?
O7 C15 N10 107.6(8) . . ?
O7 C15 N12 111.5(7) . . ?
N10 C15 N12 114.8(3) . . ?
O7 C15 C14 116.3(7) . . ?
N10 C15 C14 103.6(3) . . ?
N12 C15 C14 103.0(3) . . ?
O6 C16 N11 126.0(4) . . ?
O6 C16 N12 125.5(4) . . ?
N11 C16 N12 108.5(3) . . ?
N10 C17 N3 114.3(3) 2_656 . ?
N10 C17 H17A 108.7 2_656 . ?
N3 C17 H17A 108.7 . . ?
N10 C17 H17B 108.7 2_656 . ?
N3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N12 C18 N1 113.1(3) . 2_656 ?
N12 C18 H18A 109.0 . . ?
N1 C18 H18A 109.0 2_656 . ?
N12 C18 H18B 109.0 . . ?
N1 C18 H18B 109.0 2_656 . ?
H18A C18 H18B 107.8 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C18 120.7(3) . 2_656 ?
C1 N1 C2 113.2(3) . . ?
C18 N1 C2 125.5(3) 2_656 . ?
C1 N2 C5 120.0(3) . . ?
C1 N2 C3 112.9(3) . . ?
C5 N2 C3 125.8(3) . . ?
C4 N3 C17 120.9(3) . . ?
C4 N3 C2 113.6(3) . . ?
C17 N3 C2 125.5(4) . . ?
C4 N4 C6 121.6(3) . . ?
C4 N4 C3 112.6(3) . . ?
C6 N4 C3 125.7(3) . . ?
C7 N5 C5 121.9(3) . . ?
C7 N5 C8 113.2(3) . . ?
C5 N5 C8 124.9(3) . . ?
C7 N6 C11 121.5(3) . . ?
C7 N6 C9 113.2(3) . . ?
C11 N6 C9 125.2(3) . . ?
C10 N7 C6 120.1(3) . . ?
C10 N7 C8 112.6(3) . . ?
C6 N7 C8 126.0(3) . . ?
C10 N8 C12 120.3(3) . . ?
C10 N8 C9 113.3(3) . . ?
C12 N8 C9 125.5(3) . . ?
C13 N9 C11 121.5(3) . . ?
C13 N9 C14 111.8(3) . . ?
C11 N9 C14 121.5(3) . . ?
C13 N10 C15 112.9(3) . . ?
C13 N10 C17 121.8(4) . 2_656 ?
C15 N10 C17 122.8(3) . 2_656 ?
C16 N11 C14 112.9(3) . . ?
C16 N11 C12 123.2(4) . . ?
C14 N11 C12 123.3(3) . . ?
C16 N12 C18 122.3(3) . . ?
C16 N12 C15 111.8(3) . . ?
C18 N12 C15 122.7(3) . . ?
C1 O1 Na1 148.6(3) . . ?
C7 O2 Na1 145.8(3) . . ?
C4 O4 Na2 142.0(3) . . ?
C10 O5 Na2 143.8(3) . . ?
C15 O7 H7 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.121

# 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 0.202 0.200 0.140 11 2 ' '
2 0.316 0.722 0.108 14 9 ' '
3 0.500 1.000 0.500 61 8 ' '
4 0.684 0.278 0.892 14 9 ' '
5 0.797 0.800 0.860 11 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1524827'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_publ_requested_journal_name     Polyhedron

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H115 Ba2 Cd Cl7 N24 O44'
_chemical_formula_weight         2319.83

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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5481(9)
_cell_length_b                   16.8984(11)
_cell_length_c                   19.9892(14)
_cell_angle_alpha                92.900(2)
_cell_angle_beta                 105.986(2)
_cell_angle_gamma                117.0840(10)
_cell_volume                     4399.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2356
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7517
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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            37442
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.67
_reflns_number_total             20306
_reflns_number_gt                13790
_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)+(0.1433P)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         20306
_refine_ls_number_parameters     901
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2277
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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
Cl6 Cl 0.5115(2) 0.2173(2) 0.5255(2) 0.0952(11) Uani 1 1 d . . .
Cl7 Cl 1.2635(3) 0.5562(4) 0.23793(16) 0.1261(17) Uani 1 1 d . . .
Cl5 Cl 0.35650(19) 0.4079(2) -0.06865(15) 0.0831(9) Uani 1 1 d . . .
O1W O 0.3420(4) 0.2357(3) -0.0385(2) 0.0368(11) Uani 1 1 d . . .
O2W O 0.9991(3) 0.6328(4) 0.5436(3) 0.0370(11) Uani 1 1 d . . .
O3W O 0.8436(4) 0.5128(3) 0.3927(3) 0.0391(11) Uani 1 1 d . . .
O4W O 0.7547(3) 0.6511(4) -0.0266(3) 0.0391(12) Uani 1 1 d . . .
O5W O 0.4279(4) 0.5632(4) 0.0338(3) 0.0476(14) Uani 1 1 d . . .
O6W O 0.7068(4) 0.4057(4) 0.6020(3) 0.0540(15) Uani 1 1 d . . .
O7W O 1.1530(5) 0.6222(5) 0.4926(3) 0.069(2) Uani 1 1 d . . .
O8W O 0.6096(5) 0.4278(5) 0.1891(4) 0.076(2) Uani 1 1 d . . .
Ba1 Ba 0.80291(3) 0.51363(3) 0.52162(2) 0.03420(13) Uani 1 1 d . . .
Ba2 Ba 0.45468(3) 0.40168(3) 0.06207(2) 0.03166(13) Uani 1 1 d . . .
Cd1 Cd 0.95983(4) 0.82303(4) 0.63900(4) 0.04811(18) Uani 1 1 d . . .
Cl1 Cl 0.84285(11) 0.66579(10) 0.64582(9) 0.0287(3) Uani 1 1 d . . .
Cl2 Cl 0.86236(15) 0.88312(13) 0.56255(11) 0.0461(5) Uani 1 1 d . . .
Cl3 Cl 1.1120(2) 0.84079(16) 0.6125(2) 0.0967(12) Uani 1 1 d . . .
Cl4 Cl 1.0249(3) 0.9000(2) 0.76401(18) 0.1177(14) Uani 1 1 d . . .
C1 C 0.8180(4) 0.7289(4) 0.4250(3) 0.0205(12) Uani 1 1 d . . .
C2 C 0.8243(4) 0.8342(4) 0.3501(3) 0.0236(13) Uani 1 1 d . . .
C3 C 0.7150(4) 0.7839(4) 0.3571(3) 0.0222(12) Uani 1 1 d . . .
C4 C 0.7023(4) 0.7512(4) 0.2378(3) 0.0227(12) Uani 1 1 d . . .
C5 C 0.6594(4) 0.6909(4) 0.4505(3) 0.0245(13) Uani 1 1 d . . .
H5A H 0.6321 0.7313 0.4585 0.029 Uiso 1 1 calc R . .
H5B H 0.6995 0.6888 0.4970 0.029 Uiso 1 1 calc R . .
C6 C 0.5415(4) 0.6716(4) 0.2622(3) 0.0238(13) Uani 1 1 d . . .
H6A H 0.5144 0.6579 0.2101 0.029 Uiso 1 1 calc R . .
H6B H 0.5126 0.7059 0.2795 0.029 Uiso 1 1 calc R . .
C7 C 0.5696(5) 0.5263(4) 0.4421(3) 0.0250(13) Uani 1 1 d . . .
C8 C 0.4877(4) 0.5793(4) 0.3551(3) 0.0181(11) Uani 1 1 d . . .
H8 H 0.4523 0.6136 0.3621 0.022 Uiso 1 1 calc R . .
C9 C 0.4180(4) 0.4745(4) 0.3463(3) 0.0198(11) Uani 1 1 d . . .
H9 H 0.3528 0.4595 0.3543 0.024 Uiso 1 1 calc R . .
C10 C 0.4510(4) 0.5043(4) 0.2396(3) 0.0189(12) Uani 1 1 d . . .
C11 C 0.4516(4) 0.3620(4) 0.4132(3) 0.0209(12) Uani 1 1 d . . .
H11A H 0.3799 0.3339 0.4110 0.025 Uiso 1 1 calc R . .
H11B H 0.4931 0.3669 0.4617 0.025 Uiso 1 1 calc R . .
C12 C 0.3265(4) 0.3466(4) 0.2365(3) 0.0197(11) Uani 1 1 d . . .
H12A H 0.2709 0.3246 0.2565 0.024 Uiso 1 1 calc R . .
H12B H 0.2971 0.3467 0.1864 0.024 Uiso 1 1 calc R . .
C13 C 0.5541(4) 0.3071(4) 0.3732(3) 0.0186(11) Uani 1 1 d . . .
C14 C 0.3818(4) 0.2395(4) 0.3001(3) 0.0197(11) Uani 1 1 d . . .
C15 C 0.4316(4) 0.1858(4) 0.2762(3) 0.0211(12) Uani 1 1 d . . .
C16 C 0.3798(4) 0.2507(4) 0.1830(3) 0.0207(12) Uani 1 1 d . . .
C17 C 0.6189(5) 0.2157(5) 0.3295(3) 0.0295(14) Uani 1 1 d . . .
H17A H 0.5888 0.1504 0.3287 0.035 Uiso 1 1 calc R . .
H17B H 0.6721 0.2476 0.3760 0.035 Uiso 1 1 calc R . .
C18 C 0.4387(4) 0.1473(4) 0.1504(3) 0.0235(12) Uani 1 1 d . . .
H18A H 0.3974 0.1443 0.1025 0.028 Uiso 1 1 calc R . .
H18B H 0.4165 0.0849 0.1572 0.028 Uiso 1 1 calc R . .
C19 C 0.7705(4) 0.2898(4) 0.2962(3) 0.0238(12) Uani 1 1 d U . .
C20 C 0.6254(5) 0.1781(4) 0.2039(3) 0.0255(13) Uani 1 1 d . . .
C21 C 0.7178(5) 0.2251(4) 0.1764(3) 0.0245(13) Uani 1 1 d . . .
C22 C 0.5844(4) 0.2531(4) 0.1151(3) 0.0234(12) Uani 1 1 d . . .
C23 C 0.9109(5) 0.3223(4) 0.2490(3) 0.0257(13) Uani 1 1 d U . .
H23A H 0.9502 0.3245 0.2974 0.031 Uiso 1 1 calc R . .
H23B H 0.9208 0.2849 0.2160 0.031 Uiso 1 1 calc R . .
C24 C 0.7447(4) 0.3364(4) 0.0902(3) 0.0257(13) Uani 1 1 d . . .
H24A H 0.7686 0.3019 0.0669 0.031 Uiso 1 1 calc R . .
H24B H 0.6989 0.3484 0.0528 0.031 Uiso 1 1 calc R . .
C25 C 1.0167(4) 0.4889(4) 0.2880(3) 0.0232(12) Uani 1 1 d U . .
C26 C 0.9341(4) 0.4321(4) 0.1652(3) 0.0208(12) Uani 1 1 d . . .
C27 C 1.0054(4) 0.5353(4) 0.1792(3) 0.0224(12) Uani 1 1 d . . .
C28 C 0.8389(4) 0.5020(4) 0.1147(3) 0.0225(12) Uani 1 1 d . . .
C29 C 1.1183(4) 0.6542(4) 0.2955(3) 0.0263(13) Uani 1 1 d . . .
H29A H 1.1712 0.6800 0.2732 0.032 Uiso 1 1 calc R . .
H29B H 1.1514 0.6515 0.3441 0.032 Uiso 1 1 calc R . .
C30 C 0.9744(5) 0.6608(4) 0.1296(3) 0.0255(13) Uani 1 1 d . . .
H30A H 1.0430 0.6828 0.1262 0.031 Uiso 1 1 calc R . .
H30B H 0.9290 0.6585 0.0835 0.031 Uiso 1 1 calc R . .
C31 C 1.0339(4) 0.7169(4) 0.3506(3) 0.0244(13) Uani 1 1 d . . .
C32 C 1.0660(4) 0.7728(4) 0.2508(3) 0.0249(13) Uani 1 1 d . . .
C33 C 1.0285(4) 0.8295(4) 0.2885(3) 0.0254(13) Uani 1 1 d . . .
C34 C 0.9096(4) 0.7538(4) 0.1730(3) 0.0224(12) Uani 1 1 d . . .
C35 C 0.9817(4) 0.8131(5) 0.4033(3) 0.0299(14) Uani 1 1 d . . .
H35A H 1.0211 0.8795 0.4162 0.036 Uiso 1 1 calc R . .
H35B H 1.0039 0.7896 0.4446 0.036 Uiso 1 1 calc R . .
C36 C 0.8747(5) 0.8579(4) 0.2366(4) 0.0257(13) Uani 1 1 d . . .
H36A H 0.9212 0.9214 0.2612 0.031 Uiso 1 1 calc R . .
H36B H 0.8370 0.8577 0.1883 0.031 Uiso 1 1 calc R . .
C37 C 0.8831(5) 0.9349(4) 0.3809(5) 0.0416(18) Uani 1 1 d . . .
H37A H 0.8964 0.9449 0.4318 0.062 Uiso 1 1 calc R . .
H37B H 0.8430 0.9628 0.3590 0.062 Uiso 1 1 calc R . .
H37C H 0.9476 0.9618 0.3718 0.062 Uiso 1 1 calc R . .
C38 C 0.6733(6) 0.8444(5) 0.3769(5) 0.0413(18) Uani 1 1 d . . .
H38A H 0.6679 0.8794 0.3405 0.062 Uiso 1 1 calc R . .
H38B H 0.7195 0.8853 0.4222 0.062 Uiso 1 1 calc R . .
H38C H 0.6061 0.8069 0.3804 0.062 Uiso 1 1 calc R . .
C39 C 0.2807(5) 0.1820(4) 0.3133(4) 0.0337(15) Uani 1 1 d . . .
H39A H 0.2288 0.1419 0.2691 0.051 Uiso 1 1 calc R . .
H39B H 0.2588 0.2215 0.3312 0.051 Uiso 1 1 calc R . .
H39C H 0.2907 0.1461 0.3481 0.051 Uiso 1 1 calc R . .
C40 C 0.3863(6) 0.0873(5) 0.2849(4) 0.0398(17) Uani 1 1 d . . .
H40A H 0.3155 0.0531 0.2537 0.060 Uiso 1 1 calc R . .
H40B H 0.3891 0.0851 0.3339 0.060 Uiso 1 1 calc R . .
H40C H 0.4254 0.0611 0.2729 0.060 Uiso 1 1 calc R . .
C41 C 0.5933(6) 0.0799(5) 0.2081(4) 0.0433(18) Uani 1 1 d . . .
H41A H 0.6501 0.0764 0.2405 0.065 Uiso 1 1 calc R . .
H41B H 0.5735 0.0450 0.1613 0.065 Uiso 1 1 calc R . .
H41C H 0.5355 0.0555 0.2253 0.065 Uiso 1 1 calc R . .
C42 C 0.7394(6) 0.1624(5) 0.1332(4) 0.0410(17) Uani 1 1 d . . .
H42A H 0.6805 0.1272 0.0906 0.061 Uiso 1 1 calc R . .
H42B H 0.7522 0.1217 0.1618 0.061 Uiso 1 1 calc R . .
H42C H 0.7991 0.1989 0.1201 0.061 Uiso 1 1 calc R . .
C43 C 1.1665(5) 0.8285(5) 0.2355(4) 0.0368(16) Uani 1 1 d . . .
H43A H 1.1575 0.8671 0.2030 0.055 Uiso 1 1 calc R . .
H43B H 1.1841 0.7876 0.2142 0.055 Uiso 1 1 calc R . .
H43C H 1.2212 0.8659 0.2796 0.055 Uiso 1 1 calc R . .
C44 C 1.1048(5) 0.9295(5) 0.3150(4) 0.0411(17) Uani 1 1 d . . .
H44A H 1.1648 0.9373 0.3525 0.062 Uiso 1 1 calc R . .
H44B H 1.0736 0.9599 0.3336 0.062 Uiso 1 1 calc R . .
H44C H 1.1250 0.9557 0.2761 0.062 Uiso 1 1 calc R . .
N1 N 0.8726(4) 0.7846(3) 0.3871(3) 0.0249(11) Uani 1 1 d . . .
N2 N 0.7266(3) 0.7289(3) 0.4096(3) 0.0204(10) Uani 1 1 d . . .
N3 N 0.8020(4) 0.8153(3) 0.2733(3) 0.0241(11) Uani 1 1 d . . .
N4 N 0.6524(4) 0.7269(3) 0.2858(3) 0.0221(10) Uani 1 1 d . . .
N5 N 0.5746(3) 0.6007(3) 0.4168(3) 0.0207(10) Uani 1 1 d . . .
N6 N 0.4823(4) 0.4515(3) 0.3992(3) 0.0197(10) Uani 1 1 d . . .
N7 N 0.5090(3) 0.5858(3) 0.2880(3) 0.0193(10) Uani 1 1 d . . .
N8 N 0.4021(3) 0.4393(3) 0.2736(2) 0.0175(9) Uani 1 1 d . . .
N9 N 0.4619(4) 0.3033(3) 0.3644(2) 0.0199(10) Uani 1 1 d . . .
N10 N 0.5393(4) 0.2411(4) 0.3218(3) 0.0242(11) Uani 1 1 d . . .
N11 N 0.3662(3) 0.2840(3) 0.2401(3) 0.0204(10) Uani 1 1 d . . .
N12 N 0.4175(4) 0.1938(3) 0.2016(3) 0.0218(10) Uani 1 1 d . . .
N13 N 0.6669(4) 0.2358(4) 0.2746(3) 0.0244(11) Uani 1 1 d . . .
N14 N 0.8025(4) 0.2785(3) 0.2415(3) 0.0241(11) Uani 1 1 d . . .
N15 N 0.5466(4) 0.1897(4) 0.1550(3) 0.0255(11) Uani 1 1 d . . .
N16 N 0.6867(3) 0.2811(3) 0.1318(2) 0.0211(10) Uani 1 1 d . . .
N17 N 0.9517(4) 0.4130(4) 0.2356(3) 0.0234(11) Uani 1 1 d . . .
N18 N 1.0424(3) 0.5625(4) 0.2560(2) 0.0243(11) Uani 1 1 d . . .
N19 N 0.8319(3) 0.4218(3) 0.1307(2) 0.0213(10) Uani 1 1 d . . .
N20 N 0.9378(3) 0.5697(4) 0.1433(3) 0.0230(11) Uani 1 1 d . . .
N21 N 1.0742(4) 0.7140(4) 0.2984(3) 0.0241(11) Uani 1 1 d . . .
N22 N 1.0049(4) 0.7823(4) 0.3449(3) 0.0277(12) Uani 1 1 d . . .
N23 N 0.9793(4) 0.7241(3) 0.1830(3) 0.0224(10) Uani 1 1 d . . .
N24 N 0.9361(4) 0.8144(3) 0.2318(3) 0.0233(11) Uani 1 1 d . . .
O1 O 0.8435(3) 0.6858(3) 0.4652(2) 0.0262(9) Uani 1 1 d . . .
O2 O 0.6322(3) 0.5259(3) 0.4956(2) 0.0258(9) Uani 1 1 d . . .
O3 O 0.6352(3) 0.3598(3) 0.4204(2) 0.0265(9) Uani 1 1 d . . .
O4 O 0.8246(3) 0.3393(3) 0.3538(2) 0.0370(12) Uani 1 1 d . . .
O5 O 1.0474(3) 0.4904(3) 0.3515(2) 0.0283(10) Uani 1 1 d . . .
O6 O 1.0251(3) 0.6687(3) 0.3949(2) 0.0290(10) Uani 1 1 d . . .
O7 O 0.6643(3) 0.7218(3) 0.1741(2) 0.0298(10) Uani 1 1 d . . .
O8 O 0.4444(3) 0.4927(3) 0.1775(2) 0.0253(9) Uani 1 1 d . . .
O9 O 0.3602(3) 0.2692(3) 0.1241(2) 0.0226(9) Uani 1 1 d . . .
O10 O 0.5364(3) 0.2796(3) 0.0723(2) 0.0301(10) Uani 1 1 d . . .
O11 O 0.7669(3) 0.5120(3) 0.0807(2) 0.0306(10) Uani 1 1 d . . .
O12 O 0.8358(3) 0.7296(3) 0.1191(2) 0.0282(9) Uani 1 1 d . . .
O13 O 0.9476(10) 0.3792(11) 0.1214(7) 0.070(4) Uani 0.50 1 d P . .
O14 O 1.0843(7) 0.5655(7) 0.1518(5) 0.037(2) Uani 0.50 1 d 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
Cl5 Ba2 2.673(3) . ?
Cl5 Ba2 3.183(3) 2_665 ?
O1W Ba2 2.827(5) . ?
O2W Ba1 2.671(5) . ?
O3W Ba1 2.819(5) . ?
O4W Ba2 2.814(4) 2_665 ?
O5W Ba2 2.901(5) 2_665 ?
O5W Ba2 3.000(5) . ?
O6W Ba1 2.697(6) . ?
O7W Ba1 2.701(6) 2_766 ?
O8W Ba2 2.827(6) . ?
Ba1 O2 2.667(4) . ?
Ba1 O7W 2.701(6) 2_766 ?
Ba1 O3 2.835(4) . ?
Ba1 O5 2.960(4) 2_766 ?
Ba1 O1 3.030(4) . ?
Ba1 Cl1 3.1957(15) . ?
Ba2 O9 2.645(4) . ?
Ba2 O8 2.790(4) . ?
Ba2 O4W 2.814(4) 2_665 ?
Ba2 O10 2.863(4) . ?
Ba2 O5W 2.901(5) 2_665 ?
Ba2 Cl5 3.183(3) 2_665 ?
Ba2 Ba2 4.2051(8) 2_665 ?
Cd1 Cl2 2.438(2) . ?
Cd1 Cl3 2.455(2) . ?
Cd1 Cl4 2.458(3) . ?
Cd1 Cl1 2.4818(16) . ?
C1 O1 1.218(7) . ?
C1 N2 1.369(7) . ?
C1 N1 1.370(7) . ?
C2 N3 1.461(8) . ?
C2 N1 1.465(8) . ?
C2 C37 1.510(9) . ?
C2 C3 1.569(7) . ?
C3 N2 1.463(8) . ?
C3 N4 1.466(8) . ?
C3 C38 1.525(8) . ?
C4 O7 1.213(8) . ?
C4 N4 1.362(7) . ?
C4 N3 1.367(8) . ?
C5 N2 1.443(7) . ?
C5 N5 1.446(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.452(7) . ?
C6 N7 1.474(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.234(8) . ?
C7 N5 1.358(8) . ?
C7 N6 1.364(8) . ?
C8 N5 1.438(7) . ?
C8 N7 1.465(7) . ?
C8 C9 1.568(8) . ?
C8 H8 0.9900 . ?
C9 N6 1.442(7) . ?
C9 N8 1.451(7) . ?
C9 H9 0.9900 . ?
C10 O8 1.215(7) . ?
C10 N8 1.359(7) . ?
C10 N7 1.379(8) . ?
C11 N6 1.433(7) . ?
C11 N9 1.448(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.443(7) . ?
C12 N8 1.453(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.229(7) . ?
C13 N9 1.365(7) . ?
C13 N10 1.370(7) . ?
C14 N9 1.455(7) . ?
C14 N11 1.471(7) . ?
C14 C39 1.532(8) . ?
C14 C15 1.566(8) . ?
C15 N10 1.468(7) . ?
C15 N12 1.469(7) . ?
C15 C40 1.526(9) . ?
C16 O9 1.227(7) . ?
C16 N12 1.354(8) . ?
C16 N11 1.356(7) . ?
C17 N10 1.458(7) . ?
C17 N13 1.461(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.452(7) . ?
C18 N15 1.467(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 O4 1.209(7) . ?
C19 N14 1.357(8) . ?
C19 N13 1.361(8) . ?
C20 N15 1.441(7) . ?
C20 N13 1.467(7) . ?
C20 C41 1.514(9) . ?
C20 C21 1.560(9) . ?
C21 N14 1.448(7) . ?
C21 N16 1.481(8) . ?
C21 C42 1.539(8) . ?
C22 O10 1.218(7) . ?
C22 N16 1.368(7) . ?
C22 N15 1.377(8) . ?
C23 N17 1.440(8) . ?
C23 N14 1.458(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 N19 1.439(8) . ?
C24 N16 1.450(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 O5 1.222(7) . ?
C25 N17 1.367(8) . ?
C25 N18 1.372(8) . ?
C26 O13 1.343(15) . ?
C26 N17 1.440(7) . ?
C26 N19 1.471(6) . ?
C26 C27 1.538(9) . ?
C27 O14 1.376(11) . ?
C27 N18 1.450(7) . ?
C27 N20 1.464(7) . ?
C28 O11 1.228(7) . ?
C28 N20 1.359(8) . ?
C28 N19 1.370(8) . ?
C29 N18 1.454(8) . ?
C29 N21 1.463(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 N23 1.434(7) . ?
C30 N20 1.448(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O6 1.226(7) . ?
C31 N21 1.367(7) . ?
C31 N22 1.370(8) . ?
C32 N21 1.432(8) . ?
C32 N23 1.484(8) . ?
C32 C43 1.542(8) . ?
C32 C33 1.582(8) . ?
C33 N22 1.448(8) . ?
C33 N24 1.468(8) . ?
C33 C44 1.511(9) . ?
C34 O12 1.221(7) . ?
C34 N24 1.352(8) . ?
C34 N23 1.362(7) . ?
C35 N22 1.450(8) . ?
C35 N1 1.466(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 N3 1.451(7) . ?
C36 N24 1.464(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
O5 Ba1 2.960(4) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ba2 Cl5 Ba2 91.37(7) . 2_665 ?
Ba2 O5W Ba2 90.89(14) 2_665 . ?
O2 Ba1 O2W 134.10(14) . . ?
O2 Ba1 O6W 77.26(14) . . ?
O2W Ba1 O6W 133.03(16) . . ?
O2 Ba1 O7W 135.70(18) . 2_766 ?
O2W Ba1 O7W 88.88(18) . 2_766 ?
O6W Ba1 O7W 78.51(18) . 2_766 ?
O2 Ba1 O3W 106.90(14) . . ?
O2W Ba1 O3W 70.11(14) . . ?
O6W Ba1 O3W 143.61(17) . . ?
O7W Ba1 O3W 73.98(16) 2_766 . ?
O2 Ba1 O3 69.59(12) . . ?
O2W Ba1 O3 139.93(13) . . ?
O6W Ba1 O3 76.40(16) . . ?
O7W Ba1 O3 68.98(16) 2_766 . ?
O3W Ba1 O3 71.79(13) . . ?
O2 Ba1 O5 135.73(12) . 2_766 ?
O2W Ba1 O5 64.79(13) . 2_766 ?
O6W Ba1 O5 69.02(15) . 2_766 ?
O7W Ba1 O5 64.20(14) 2_766 2_766 ?
O3W Ba1 O5 117.30(13) . 2_766 ?
O3 Ba1 O5 125.76(13) . 2_766 ?
O2 Ba1 O1 73.29(12) . . ?
O2W Ba1 O1 63.66(13) . . ?
O6W Ba1 O1 144.31(14) . . ?
O7W Ba1 O1 137.13(15) 2_766 . ?
O3W Ba1 O1 66.15(13) . . ?
O3 Ba1 O1 110.68(12) . . ?
O5 Ba1 O1 121.93(12) 2_766 . ?
O2 Ba1 Cl1 72.32(9) . . ?
O2W Ba1 Cl1 79.54(11) . . ?
O6W Ba1 Cl1 80.64(14) . . ?
O7W Ba1 Cl1 138.17(12) 2_766 . ?
O3W Ba1 Cl1 135.58(11) . . ?
O3 Ba1 Cl1 138.84(8) . . ?
O5 Ba1 Cl1 74.57(9) 2_766 . ?
O1 Ba1 Cl1 71.61(8) . . ?
O9 Ba2 Cl5 120.22(11) . . ?
O9 Ba2 O8 76.92(12) . . ?
Cl5 Ba2 O8 117.98(10) . . ?
O9 Ba2 O4W 68.02(13) . 2_665 ?
Cl5 Ba2 O4W 62.19(12) . 2_665 ?
O8 Ba2 O4W 75.80(13) . 2_665 ?
O9 Ba2 O8W 75.78(19) . . ?
Cl5 Ba2 O8W 162.99(19) . . ?
O8 Ba2 O8W 69.00(17) . . ?
O4W Ba2 O8W 134.01(19) 2_665 . ?
O9 Ba2 O1W 71.04(13) . . ?
Cl5 Ba2 O1W 64.11(11) . . ?
O8 Ba2 O1W 141.15(13) . . ?
O4W Ba2 O1W 72.26(15) 2_665 . ?
O8W Ba2 O1W 121.44(17) . . ?
O9 Ba2 O10 68.93(12) . . ?
Cl5 Ba2 O10 116.89(10) . . ?
O8 Ba2 O10 124.44(12) . . ?
O4W Ba2 O10 124.96(14) 2_665 . ?
O8W Ba2 O10 61.08(16) . . ?
O1W Ba2 O10 62.42(13) . . ?
O9 Ba2 O5W 138.92(14) . 2_665 ?
Cl5 Ba2 O5W 65.57(12) . 2_665 ?
O8 Ba2 O5W 140.01(15) . 2_665 ?
O4W Ba2 O5W 127.07(15) 2_665 2_665 ?
O8W Ba2 O5W 98.9(2) . 2_665 ?
O1W Ba2 O5W 78.25(16) . 2_665 ?
O10 Ba2 O5W 72.97(14) . 2_665 ?
O9 Ba2 O5W 130.17(12) . . ?
Cl5 Ba2 O5W 58.90(13) . . ?
O8 Ba2 O5W 65.90(13) . . ?
O4W Ba2 O5W 71.48(15) 2_665 . ?
O8W Ba2 O5W 116.72(18) . . ?
O1W Ba2 O5W 121.65(15) . . ?
O10 Ba2 O5W 160.76(13) . . ?
O5W Ba2 O5W 89.11(14) 2_665 . ?
O9 Ba2 Cl5 150.72(10) . 2_665 ?
Cl5 Ba2 Cl5 88.63(7) . 2_665 ?
O8 Ba2 Cl5 85.38(10) . 2_665 ?
O4W Ba2 Cl5 129.92(11) 2_665 2_665 ?
O8W Ba2 Cl5 76.17(17) . 2_665 ?
O1W Ba2 Cl5 132.50(11) . 2_665 ?
O10 Ba2 Cl5 104.07(10) . 2_665 ?
O5W Ba2 Cl5 54.65(13) 2_665 2_665 ?
O5W Ba2 Cl5 58.49(11) . 2_665 ?
O9 Ba2 Ba2 168.57(9) . 2_665 ?
Cl5 Ba2 Ba2 49.17(7) . 2_665 ?
O8 Ba2 Ba2 103.72(9) . 2_665 ?
O4W Ba2 Ba2 100.90(10) 2_665 2_665 ?
O8W Ba2 Ba2 115.27(17) . 2_665 ?
O1W Ba2 Ba2 103.52(9) . 2_665 ?
O10 Ba2 Ba2 118.13(9) . 2_665 ?
O5W Ba2 Ba2 45.50(11) 2_665 2_665 ?
O5W Ba2 Ba2 43.61(9) . 2_665 ?
Cl5 Ba2 Ba2 39.46(5) 2_665 2_665 ?
Cl2 Cd1 Cl3 115.03(10) . . ?
Cl2 Cd1 Cl4 111.13(10) . . ?
Cl3 Cd1 Cl4 105.00(15) . . ?
Cl2 Cd1 Cl1 109.94(6) . . ?
Cl3 Cd1 Cl1 114.11(7) . . ?
Cl4 Cd1 Cl1 100.54(10) . . ?
Cd1 Cl1 Ba1 113.85(5) . . ?
O1 C1 N2 124.5(5) . . ?
O1 C1 N1 127.6(5) . . ?
N2 C1 N1 107.9(5) . . ?
N3 C2 N1 112.4(5) . . ?
N3 C2 C37 111.8(5) . . ?
N1 C2 C37 113.1(6) . . ?
N3 C2 C3 102.8(5) . . ?
N1 C2 C3 101.6(5) . . ?
C37 C2 C3 114.3(5) . . ?
N2 C3 N4 111.1(5) . . ?
N2 C3 C38 113.2(5) . . ?
N4 C3 C38 111.0(5) . . ?
N2 C3 C2 103.1(4) . . ?
N4 C3 C2 101.7(4) . . ?
C38 C3 C2 116.0(5) . . ?
O7 C4 N4 125.8(5) . . ?
O7 C4 N3 125.8(5) . . ?
N4 C4 N3 108.4(5) . . ?
N2 C5 N5 113.7(5) . . ?
N2 C5 H5A 108.8 . . ?
N5 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
N5 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N7 112.0(5) . . ?
N4 C6 H6A 109.2 . . ?
N7 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
N7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O2 C7 N5 126.1(6) . . ?
O2 C7 N6 125.4(6) . . ?
N5 C7 N6 108.5(6) . . ?
N5 C8 N7 114.8(4) . . ?
N5 C8 C9 103.0(4) . . ?
N7 C8 C9 102.5(4) . . ?
N5 C8 H8 111.9 . . ?
N7 C8 H8 111.9 . . ?
C9 C8 H8 111.9 . . ?
N6 C9 N8 114.0(4) . . ?
N6 C9 C8 102.5(4) . . ?
N8 C9 C8 102.8(4) . . ?
N6 C9 H9 112.3 . . ?
N8 C9 H9 112.3 . . ?
C8 C9 H9 112.3 . . ?
O8 C10 N8 126.1(5) . . ?
O8 C10 N7 126.0(5) . . ?
N8 C10 N7 107.8(5) . . ?
N6 C11 N9 114.0(4) . . ?
N6 C11 H11A 108.7 . . ?
N9 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
N9 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N11 C12 N8 114.5(4) . . ?
N11 C12 H12A 108.6 . . ?
N8 C12 H12A 108.6 . . ?
N11 C12 H12B 108.6 . . ?
N8 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N9 125.4(5) . . ?
O3 C13 N10 126.5(5) . . ?
N9 C13 N10 108.1(5) . . ?
N9 C14 N11 112.7(4) . . ?
N9 C14 C39 111.9(5) . . ?
N11 C14 C39 111.0(5) . . ?
N9 C14 C15 103.1(4) . . ?
N11 C14 C15 101.8(4) . . ?
C39 C14 C15 115.8(5) . . ?
N10 C15 N12 111.9(4) . . ?
N10 C15 C40 112.1(5) . . ?
N12 C15 C40 112.6(5) . . ?
N10 C15 C14 101.7(4) . . ?
N12 C15 C14 102.7(4) . . ?
C40 C15 C14 115.1(5) . . ?
O9 C16 N12 125.9(5) . . ?
O9 C16 N11 124.9(6) . . ?
N12 C16 N11 109.2(5) . . ?
N10 C17 N13 114.4(5) . . ?
N10 C17 H17A 108.7 . . ?
N13 C17 H17A 108.7 . . ?
N10 C17 H17B 108.7 . . ?
N13 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N12 C18 N15 114.8(5) . . ?
N12 C18 H18A 108.6 . . ?
N15 C18 H18A 108.6 . . ?
N12 C18 H18B 108.6 . . ?
N15 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
O4 C19 N14 125.9(6) . . ?
O4 C19 N13 126.1(6) . . ?
N14 C19 N13 108.0(5) . . ?
N15 C20 N13 112.6(5) . . ?
N15 C20 C41 113.4(6) . . ?
N13 C20 C41 111.6(5) . . ?
N15 C20 C21 103.0(5) . . ?
N13 C20 C21 101.0(5) . . ?
C41 C20 C21 114.4(5) . . ?
N14 C21 N16 113.0(5) . . ?
N14 C21 C42 112.1(5) . . ?
N16 C21 C42 110.8(5) . . ?
N14 C21 C20 102.4(5) . . ?
N16 C21 C20 101.1(4) . . ?
C42 C21 C20 116.8(5) . . ?
O10 C22 N16 125.5(6) . . ?
O10 C22 N15 126.9(5) . . ?
N16 C22 N15 107.7(5) . . ?
N17 C23 N14 114.5(5) . . ?
N17 C23 H23A 108.6 . . ?
N14 C23 H23A 108.6 . . ?
N17 C23 H23B 108.6 . . ?
N14 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N19 C24 N16 114.3(5) . . ?
N19 C24 H24A 108.7 . . ?
N16 C24 H24A 108.7 . . ?
N19 C24 H24B 108.7 . . ?
N16 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
O5 C25 N17 125.9(6) . . ?
O5 C25 N18 126.6(6) . . ?
N17 C25 N18 107.4(5) . . ?
O13 C26 N17 111.5(7) . . ?
O13 C26 N19 107.3(7) . . ?
N17 C26 N19 114.9(4) . . ?
O13 C26 C27 117.2(7) . . ?
N17 C26 C27 102.8(5) . . ?
N19 C26 C27 103.1(4) . . ?
O14 C27 N18 112.0(5) . . ?
O14 C27 N20 106.2(6) . . ?
N18 C27 N20 113.3(4) . . ?
O14 C27 C26 117.6(6) . . ?
N18 C27 C26 103.6(5) . . ?
N20 C27 C26 103.9(4) . . ?
O11 C28 N20 124.8(6) . . ?
O11 C28 N19 125.5(6) . . ?
N20 C28 N19 109.7(5) . . ?
N18 C29 N21 113.0(5) . . ?
N18 C29 H29A 109.0 . . ?
N21 C29 H29A 109.0 . . ?
N18 C29 H29B 109.0 . . ?
N21 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N23 C30 N20 113.7(5) . . ?
N23 C30 H30A 108.8 . . ?
N20 C30 H30A 108.8 . . ?
N23 C30 H30B 108.8 . . ?
N20 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O6 C31 N21 125.5(6) . . ?
O6 C31 N22 126.0(5) . . ?
N21 C31 N22 108.5(5) . . ?
N21 C32 N23 113.1(5) . . ?
N21 C32 C43 112.2(5) . . ?
N23 C32 C43 109.9(5) . . ?
N21 C32 C33 103.1(5) . . ?
N23 C32 C33 102.2(4) . . ?
C43 C32 C33 115.9(5) . . ?
N22 C33 N24 112.4(5) . . ?
N22 C33 C44 113.2(6) . . ?
N24 C33 C44 111.4(5) . . ?
N22 C33 C32 102.1(5) . . ?
N24 C33 C32 101.9(5) . . ?
C44 C33 C32 115.0(5) . . ?
O12 C34 N24 126.0(5) . . ?
O12 C34 N23 125.0(6) . . ?
N24 C34 N23 109.0(5) . . ?
N22 C35 N1 113.8(5) . . ?
N22 C35 H35A 108.8 . . ?
N1 C35 H35A 108.8 . . ?
N22 C35 H35B 108.8 . . ?
N1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N3 C36 N24 114.6(5) . . ?
N3 C36 H36A 108.6 . . ?
N24 C36 H36A 108.6 . . ?
N3 C36 H36B 108.6 . . ?
N24 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C2 C37 H37A 109.5 . . ?
C2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C38 H38A 109.5 . . ?
C3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C3 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 . . ?
C15 C40 H40A 109.5 . . ?
C15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C41 H41A 109.5 . . ?
C20 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C20 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C42 H42A 109.5 . . ?
C21 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C21 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C44 H44A 109.5 . . ?
C33 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C33 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C2 113.2(4) . . ?
C1 N1 C35 120.4(5) . . ?
C2 N1 C35 123.2(5) . . ?
C1 N2 C5 121.8(5) . . ?
C1 N2 C3 112.5(4) . . ?
C5 N2 C3 124.9(5) . . ?
C4 N3 C36 122.0(5) . . ?
C4 N3 C2 112.3(5) . . ?
C36 N3 C2 125.6(5) . . ?
C4 N4 C6 120.6(5) . . ?
C4 N4 C3 112.7(5) . . ?
C6 N4 C3 123.9(5) . . ?
C7 N5 C8 112.8(5) . . ?
C7 N5 C5 121.8(5) . . ?
C8 N5 C5 125.3(5) . . ?
C7 N6 C11 122.6(5) . . ?
C7 N6 C9 112.6(5) . . ?
C11 N6 C9 124.1(5) . . ?
C10 N7 C8 112.3(4) . . ?
C10 N7 C6 119.5(5) . . ?
C8 N7 C6 120.9(5) . . ?
C10 N8 C9 113.8(5) . . ?
C10 N8 C12 122.3(5) . . ?
C9 N8 C12 123.0(4) . . ?
C13 N9 C11 121.2(5) . . ?
C13 N9 C14 112.5(5) . . ?
C11 N9 C14 126.2(5) . . ?
C13 N10 C17 118.9(5) . . ?
C13 N10 C15 113.0(4) . . ?
C17 N10 C15 125.5(5) . . ?
C16 N11 C12 122.0(5) . . ?
C16 N11 C14 112.5(5) . . ?
C12 N11 C14 125.0(5) . . ?
C16 N12 C18 121.2(5) . . ?
C16 N12 C15 112.3(5) . . ?
C18 N12 C15 126.5(5) . . ?
C19 N13 C17 117.7(5) . . ?
C19 N13 C20 112.5(5) . . ?
C17 N13 C20 125.2(5) . . ?
C19 N14 C21 112.4(5) . . ?
C19 N14 C23 121.8(5) . . ?
C21 N14 C23 125.7(5) . . ?
C22 N15 C20 112.6(5) . . ?
C22 N15 C18 121.3(5) . . ?
C20 N15 C18 125.9(5) . . ?
C22 N16 C24 120.8(5) . . ?
C22 N16 C21 112.0(5) . . ?
C24 N16 C21 124.1(5) . . ?
C25 N17 C23 123.2(5) . . ?
C25 N17 C26 113.4(5) . . ?
C23 N17 C26 123.2(5) . . ?
C25 N18 C27 111.8(5) . . ?
C25 N18 C29 122.2(5) . . ?
C27 N18 C29 124.3(5) . . ?
C28 N19 C24 120.5(5) . . ?
C28 N19 C26 111.1(5) . . ?
C24 N19 C26 122.6(5) . . ?
C28 N20 C30 124.1(5) . . ?
C28 N20 C27 111.4(5) . . ?
C30 N20 C27 123.7(5) . . ?
C31 N21 C32 112.6(5) . . ?
C31 N21 C29 119.9(5) . . ?
C32 N21 C29 127.5(5) . . ?
C31 N22 C33 112.6(5) . . ?
C31 N22 C35 119.0(5) . . ?
C33 N22 C35 126.1(5) . . ?
C34 N23 C30 122.9(5) . . ?
C34 N23 C32 112.3(5) . . ?
C30 N23 C32 124.4(5) . . ?
C34 N24 C36 121.3(5) . . ?
C34 N24 C33 113.8(5) . . ?
C36 N24 C33 124.9(5) . . ?
C1 O1 Ba1 152.4(4) . . ?
C7 O2 Ba1 135.1(3) . . ?
C13 O3 Ba1 165.0(4) . . ?
C25 O5 Ba1 151.3(4) . 2_766 ?
C10 O8 Ba2 150.8(4) . . ?
C16 O9 Ba2 136.2(4) . . ?
C22 O10 Ba2 142.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.192

# 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 -0.019 -0.001 -0.010 1299 418 ' '
2 0.243 0.426 0.719 39 16 ' '
3 0.757 0.574 0.281 39 20 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1524824'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_publ_requested_journal_name     Polyhedron

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H72 N24 K2 O25, Cd2 Cl8, 2(H3 0), 2(H2 0)'
_chemical_formula_sum            'C44 H82 Cd2 Cl8 K2 N24 O27'
_chemical_formula_weight         1965.94

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'
K K 0.2009 0.2494 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4437(6)
_cell_length_b                   12.8568(6)
_cell_length_c                   13.2281(8)
_cell_angle_alpha                61.2660(10)
_cell_angle_beta                 78.409(2)
_cell_angle_gamma                79.3030(10)
_cell_volume                     1808.08(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_T_max  0.8027
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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            16093
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.69
_reflns_number_total             8313
_reflns_number_gt                6654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0961P)²+12.2707P] 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         8313
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2158
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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
O1W O 0.1589(8) 1.1528(7) -0.4943(6) 0.088(2) Uani 1 1 d . . .
O2W O 0.1800(13) 0.6262(7) 0.2576(7) 0.143(5) Uani 1 1 d . . .
O3W O 0.0159(10) 0.6008(9) -0.4763(16) 0.176(7) Uani 1 1 d . . .
O4W O -0.0386(10) 0.4894(14) -0.1843(10) 0.149(5) Uani 1 1 d . . .
O5W O 0.2576(14) 0.4173(10) 0.5008(10) 0.157(6) Uani 1 1 d . . .
O6W O 0.1578(19) 1.251(3) -0.367(2) 0.323(16) Uani 1 1 d . . .
Cd1 Cd 0.50676(5) 0.08686(5) 0.60064(4) 0.04141(19) Uani 1 1 d . . .
Cl1 Cl 0.39299(13) -0.02150(12) 0.78704(13) 0.0316(3) Uani 1 1 d . . .
Cl2 Cl 0.43942(15) 0.15138(15) 0.41270(14) 0.0386(4) Uani 1 1 d . . .
Cl3 Cl 0.70711(16) 0.07644(17) 0.58337(15) 0.0504(5) Uani 1 1 d . . .
Cl4 Cl 0.4652(3) 0.2957(2) 0.5968(2) 0.0958(12) Uani 1 1 d . . .
K1 K 0.2179(2) 0.38359(18) 0.31779(18) 0.0204(5) Uani 0.50 1 d P . 1
K2 K 0.0366(4) 0.3821(3) -0.3183(3) 0.0579(11) Uani 0.50 1 d P . 2
C1 C 0.1706(4) 0.1651(4) 0.2188(5) 0.0212(10) Uani 1 1 d . . .
C2 C 0.1143(5) 0.0379(5) 0.1622(5) 0.0231(11) Uani 1 1 d . . .
C3 C 0.2292(5) 0.0845(4) 0.0887(5) 0.0216(10) Uani 1 1 d . . .
C4 C 0.0924(5) 0.1562(5) -0.0357(5) 0.0250(11) Uani 1 1 d . . .
C5 C 0.3534(4) 0.2096(5) 0.1136(5) 0.0250(11) Uani 1 1 d . . .
H5A H 0.4140 0.1512 0.1077 0.030 Uiso 1 1 calc R . .
H5B H 0.3592 0.2183 0.1819 0.030 Uiso 1 1 calc R . .
C6 C 0.2804(5) 0.2070(5) -0.1328(5) 0.0291(13) Uani 1 1 d . . .
H6A H 0.3484 0.1529 -0.1265 0.035 Uiso 1 1 calc R . .
H6B H 0.2496 0.2198 -0.2010 0.035 Uiso 1 1 calc R . .
C7 C 0.3609(4) 0.4268(5) 0.0178(5) 0.0227(11) Uani 1 1 d . . .
C8 C 0.3979(5) 0.3387(5) -0.1082(5) 0.0262(12) Uani 1 1 d . . .
C9 C 0.4057(5) 0.4781(5) -0.1818(5) 0.0264(12) Uani 1 1 d . . .
C10 C 0.2614(5) 0.4239(5) -0.2328(5) 0.0265(12) Uani 1 1 d . . .
C11 C 0.3908(5) 0.6367(5) -0.1107(5) 0.0260(11) Uani 1 1 d . . .
H11A H 0.4064 0.6325 -0.0390 0.031 Uiso 1 1 calc R . .
H11B H 0.4520 0.6713 -0.1713 0.031 Uiso 1 1 calc R . .
C12 C 0.2916(5) 0.6349(5) -0.3443(5) 0.0278(12) Uani 1 1 d . . .
H12A H 0.3617 0.6679 -0.3849 0.033 Uiso 1 1 calc R . .
H12B H 0.2550 0.6288 -0.4000 0.033 Uiso 1 1 calc R . .
C13 C 0.2228(5) 0.7571(5) -0.0749(5) 0.0238(11) Uani 1 1 d . . .
C14 C 0.2697(5) 0.7826(5) -0.2653(5) 0.0214(10) Uani 1 1 d . . .
H14 H 0.3355 0.8195 -0.3181 0.026 Uiso 1 1 calc R . .
C15 C 0.1737(5) 0.8774(5) -0.2618(5) 0.0212(10) Uani 1 1 d . . .
C16 C 0.1241(5) 0.7712(5) -0.3441(5) 0.0253(11) Uani 1 1 d . . .
C17 C -0.0760(5) 0.0796(5) 0.0943(5) 0.0266(12) Uani 1 1 d . . .
H17A H -0.0882 -0.0030 0.1510 0.032 Uiso 1 1 calc R . .
H17B H -0.1009 0.0957 0.0219 0.032 Uiso 1 1 calc R . .
C18 C 0.0099(5) 0.0625(5) 0.3401(4) 0.0250(11) Uani 1 1 d . . .
H18A H -0.0034 -0.0207 0.3706 0.030 Uiso 1 1 calc R . .
H18B H 0.0389 0.0689 0.4003 0.030 Uiso 1 1 calc R . .
C19 C 0.1137(6) -0.0968(5) 0.2281(6) 0.0338(14) Uani 1 1 d . . .
H19A H 0.1287 -0.1292 0.1733 0.051 Uiso 1 1 calc R . .
H19B H 0.0420 -0.1164 0.2732 0.051 Uiso 1 1 calc R . .
H19C H 0.1699 -0.1307 0.2798 0.051 Uiso 1 1 calc R . .
C20 C 0.3242(5) -0.0146(5) 0.1008(6) 0.0350(14) Uani 1 1 d . . .
H20A H 0.3406 -0.0562 0.1804 0.053 Uiso 1 1 calc R . .
H20B H 0.3891 0.0204 0.0490 0.053 Uiso 1 1 calc R . .
H20C H 0.3027 -0.0704 0.0807 0.053 Uiso 1 1 calc R . .
C21 C 0.5040(6) 0.2599(6) -0.1158(7) 0.0405(16) Uani 1 1 d . . .
H21A H 0.5609 0.2759 -0.0862 0.061 Uiso 1 1 calc R . .
H21B H 0.5278 0.2769 -0.1962 0.061 Uiso 1 1 calc R . .
H21C H 0.4907 0.1767 -0.0698 0.061 Uiso 1 1 calc R . .
C22 C 0.5136(6) 0.5134(6) -0.2603(6) 0.0397(15) Uani 1 1 d . . .
H22A H 0.5731 0.4871 -0.2132 0.060 Uiso 1 1 calc R . .
H22B H 0.5087 0.5994 -0.3068 0.060 Uiso 1 1 calc R . .
H22C H 0.5279 0.4763 -0.3112 0.060 Uiso 1 1 calc R . .
N1 N 0.0927(4) 0.0932(4) 0.2387(4) 0.0209(9) Uani 1 1 d . . .
N2 N 0.2501(4) 0.1634(4) 0.1317(4) 0.0221(9) Uani 1 1 d . . .
N3 N 0.0406(4) 0.0907(4) 0.0724(4) 0.0250(10) Uani 1 1 d . . .
N4 N 0.2017(4) 0.1490(4) -0.0292(4) 0.0241(10) Uani 1 1 d . . .
N5 N 0.3672(4) 0.3234(4) 0.0109(4) 0.0247(10) Uani 1 1 d . . .
N6 N 0.3862(4) 0.5162(4) -0.0917(4) 0.0258(10) Uani 1 1 d . . .
N7 N 0.3079(4) 0.3201(4) -0.1516(4) 0.0251(10) Uani 1 1 d . . .
N8 N 0.3140(4) 0.5162(4) -0.2500(4) 0.0263(10) Uani 1 1 d . . .
N9 N 0.2904(4) 0.7153(4) -0.1445(4) 0.0227(9) Uani 1 1 d . . .
N10 N 0.1439(4) 0.8410(4) -0.1380(4) 0.0233(9) Uani 1 1 d . . .
N11 N 0.2228(4) 0.7160(4) -0.3049(4) 0.0245(10) Uani 1 1 d . . .
N12 N 0.0934(4) 0.8637(4) -0.3178(4) 0.0231(9) Uani 1 1 d . . .
O1 O 0.1696(3) 0.2219(4) 0.2712(4) 0.0291(9) Uani 1 1 d . . .
O2 O 0.3393(3) 0.4376(4) 0.1070(4) 0.0280(9) Uani 1 1 d . . .
O3 O 0.2305(4) 0.7258(4) 0.0263(4) 0.0390(11) Uani 1 1 d . . .
O4 O 0.0480(4) 0.2075(4) -0.1246(4) 0.0344(10) Uani 1 1 d . . .
O5 O 0.1853(4) 0.4331(4) -0.2837(4) 0.0340(10) Uani 1 1 d . . .
O6 O 0.0708(4) 0.7439(4) -0.3950(4) 0.0345(10) Uani 1 1 d . . .
O7 O 0.1948(17) 0.991(2) -0.3097(19) 0.118(7) Uani 0.50 1 d P . .
H7 H 0.1937 1.0221 -0.3810 0.177 Uiso 1 1 calc R . .


_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 K1 2.916(7) 1_564 ?
O2W K2 2.661(16) 2_565 ?
O2W K1 2.793(9) . ?
O3W K2 2.577(13) . ?
O3W K2 2.819(15) 2_564 ?
O3W K1 3.261(16) 2_565 ?
O4W K2 2.669(12) . ?
O4W K1 2.867(11) 2_565 ?
O5W K1 2.805(11) . ?
O5W K2 3.204(17) 1_556 ?
O6W K2 2.29(3) 1_565 ?
Cd1 Cl3 2.442(2) . ?
Cd1 Cl1 2.4600(15) . ?
Cd1 Cl2 2.4834(16) . ?
Cd1 Cl4 2.616(3) . ?
Cl2 K1 3.581(3) . ?
K1 O1 2.628(4) . ?
K1 O2 2.715(5) . ?
K1 O4W 2.867(11) 2_565 ?
K1 O1W 2.916(7) 1_546 ?
K1 O3W 3.261(16) 2_565 ?
K2 O5 2.268(6) . ?
K2 O6W 2.29(3) 1_545 ?
K2 O4 2.474(5) . ?
K2 O2W 2.661(16) 2_565 ?
K2 O3W 2.819(15) 2_564 ?
K2 O5W 3.204(17) 1_554 ?
K2 C10 3.435(7) . ?
K2 K2 4.456(6) 2_564 ?
C1 O1 1.222(7) . ?
C1 N1 1.364(7) . ?
C1 N2 1.365(7) . ?
C2 N1 1.454(7) . ?
C2 N3 1.464(7) . ?
C2 C19 1.519(7) . ?
C2 C3 1.596(8) . ?
C3 N4 1.449(7) . ?
C3 N2 1.460(7) . ?
C3 C20 1.539(7) . ?
C4 O4 1.227(7) . ?
C4 N3 1.358(8) . ?
C4 N4 1.363(8) . ?
C5 N2 1.445(7) . ?
C5 N5 1.450(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N7 1.448(7) . ?
C6 N4 1.464(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.225(7) . ?
C7 N5 1.363(7) . ?
C7 N6 1.367(7) . ?
C8 N7 1.460(8) . ?
C8 N5 1.468(7) . ?
C8 C21 1.526(8) . ?
C8 C9 1.586(8) . ?
C9 N6 1.456(8) . ?
C9 N8 1.463(8) . ?
C9 C22 1.516(8) . ?
C10 O5 1.225(8) . ?
C10 N7 1.362(8) . ?
C10 N8 1.363(7) . ?
C11 N9 1.450(7) . ?
C11 N6 1.456(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.451(7) . ?
C12 N8 1.453(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.217(7) . ?
C13 N9 1.357(7) . ?
C13 N10 1.377(7) . ?
C14 N11 1.443(7) . ?
C14 N9 1.457(7) . ?
C14 C15 1.551(8) . ?
C14 H14 0.9900 . ?
C15 O7 1.33(2) . ?
C15 N12 1.437(7) . ?
C15 N10 1.456(7) . ?
C16 O6 1.229(7) . ?
C16 N12 1.363(7) . ?
C16 N11 1.364(8) . ?
C17 N3 1.441(7) . ?
C17 N10 1.464(7) 2_565 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.439(7) 2_565 ?
C18 N1 1.449(7) . ?
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 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
N10 C17 1.464(7) 2_565 ?
N12 C18 1.439(7) 2_565 ?
O7 H7 0.8300 . ?

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
K2 O2W K1 92.7(3) 2_565 . ?
K2 O3W K2 111.3(3) . 2_564 ?
K2 O3W K1 84.2(5) . 2_565 ?
K2 O3W K1 106.6(3) 2_564 2_565 ?
K2 O4W K1 90.9(3) . 2_565 ?
K1 O5W K2 108.5(5) . 1_556 ?
Cl3 Cd1 Cl1 122.43(6) . . ?
Cl3 Cd1 Cl2 112.96(6) . . ?
Cl1 Cd1 Cl2 121.15(6) . . ?
Cl3 Cd1 Cl4 96.07(10) . . ?
Cl1 Cd1 Cl4 96.51(6) . . ?
Cl2 Cd1 Cl4 95.95(9) . . ?
Cd1 Cl2 K1 120.69(7) . . ?
O1 K1 O2 78.38(14) . . ?
O1 K1 O2W 142.8(3) . . ?
O2 K1 O2W 89.5(2) . . ?
O1 K1 O5W 142.3(2) . . ?
O2 K1 O5W 129.4(3) . . ?
O2W K1 O5W 70.6(3) . . ?
O1 K1 O4W 78.6(3) . 2_565 ?
O2 K1 O4W 84.2(3) . 2_565 ?
O2W K1 O4W 65.1(4) . 2_565 ?
O5W K1 O4W 123.4(4) . 2_565 ?
O1 K1 O1W 59.59(18) . 1_546 ?
O2 K1 O1W 129.62(19) . 1_546 ?
O2W K1 O1W 140.8(3) . 1_546 ?
O5W K1 O1W 83.0(3) . 1_546 ?
O4W K1 O1W 110.8(4) 2_565 1_546 ?
O1 K1 O3W 96.08(18) . 2_565 ?
O2 K1 O3W 150.7(3) . 2_565 ?
O2W K1 O3W 77.6(3) . 2_565 ?
O5W K1 O3W 71.0(4) . 2_565 ?
O4W K1 O3W 66.6(3) 2_565 2_565 ?
O1W K1 O3W 66.4(3) 1_546 2_565 ?
O1 K1 Cl2 76.59(11) . . ?
O2 K1 Cl2 81.91(11) . . ?
O2W K1 Cl2 136.8(3) . . ?
O5W K1 Cl2 82.5(3) . . ?
O4W K1 Cl2 153.6(2) 2_565 . ?
O1W K1 Cl2 63.4(2) 1_546 . ?
O3W K1 Cl2 125.2(2) 2_565 . ?
O5 K2 O6W 86.5(5) . 1_545 ?
O5 K2 O4 85.02(19) . . ?
O6W K2 O4 79.4(7) 1_545 . ?
O5 K2 O3W 85.0(3) . . ?
O6W K2 O3W 117.1(9) 1_545 . ?
O4 K2 O3W 160.2(4) . . ?
O5 K2 O2W 142.3(3) . 2_565 ?
O6W K2 O2W 126.4(6) 1_545 2_565 ?
O4 K2 O2W 84.1(2) . 2_565 ?
O3W K2 O2W 93.4(4) . 2_565 ?
O5 K2 O4W 72.9(3) . . ?
O6W K2 O4W 152.3(6) 1_545 . ?
O4 K2 O4W 80.5(3) . . ?
O3W K2 O4W 80.2(5) . . ?
O2W K2 O4W 69.8(3) 2_565 . ?
O5 K2 O3W 131.0(4) . 2_564 ?
O6W K2 O3W 71.3(6) 1_545 2_564 ?
O4 K2 O3W 130.0(3) . 2_564 ?
O3W K2 O3W 68.7(3) . 2_564 ?
O2W K2 O3W 81.9(3) 2_565 2_564 ?
O4W K2 O3W 136.3(4) . 2_564 ?
O5 K2 O5W 61.3(3) . 1_554 ?
O6W K2 O5W 48.0(8) 1_545 1_554 ?
O4 K2 O5W 115.4(3) . 1_554 ?
O3W K2 O5W 74.1(4) . 1_554 ?
O2W K2 O5W 153.4(3) 2_565 1_554 ?
O4W K2 O5W 128.6(4) . 1_554 ?
O3W K2 O5W 71.7(4) 2_564 1_554 ?
O5 K2 C10 7.61(15) . . ?
O6W K2 C10 84.5(5) 1_545 . ?
O4 K2 C10 77.44(17) . . ?
O3W K2 C10 92.5(2) . . ?
O2W K2 C10 140.2(2) 2_565 . ?
O4W K2 C10 72.6(3) . . ?
O3W K2 C10 136.2(3) 2_564 . ?
O5W K2 C10 65.0(2) 1_554 . ?
O5 K2 K2 111.41(18) . 2_564 ?
O6W K2 K2 93.5(7) 1_545 2_564 ?
O4 K2 K2 161.84(19) . 2_564 ?
O3W K2 K2 36.1(3) . 2_564 ?
O2W K2 K2 86.9(2) 2_565 2_564 ?
O4W K2 K2 111.0(3) . 2_564 ?
O3W K2 K2 32.6(2) 2_564 2_564 ?
O5W K2 K2 69.1(3) 1_554 2_564 ?
C10 K2 K2 118.81(16) . 2_564 ?
O1 C1 N1 125.2(5) . . ?
O1 C1 N2 125.3(5) . . ?
N1 C1 N2 109.5(5) . . ?
N1 C2 N3 112.8(4) . . ?
N1 C2 C19 112.8(5) . . ?
N3 C2 C19 110.9(5) . . ?
N1 C2 C3 102.0(4) . . ?
N3 C2 C3 102.2(4) . . ?
C19 C2 C3 115.5(5) . . ?
N4 C3 N2 112.7(4) . . ?
N4 C3 C20 111.3(5) . . ?
N2 C3 C20 112.5(5) . . ?
N4 C3 C2 102.2(4) . . ?
N2 C3 C2 103.0(4) . . ?
C20 C3 C2 114.5(4) . . ?
O4 C4 N3 124.8(6) . . ?
O4 C4 N4 126.3(6) . . ?
N3 C4 N4 108.8(5) . . ?
N2 C5 N5 114.4(5) . . ?
N2 C5 H5A 108.6 . . ?
N5 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
N5 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N7 C6 N4 114.6(4) . . ?
N7 C6 H6A 108.6 . . ?
N4 C6 H6A 108.6 . . ?
N7 C6 H6B 108.6 . . ?
N4 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N5 126.0(5) . . ?
O2 C7 N6 125.7(5) . . ?
N5 C7 N6 108.3(5) . . ?
N7 C8 N5 112.2(4) . . ?
N7 C8 C21 112.8(5) . . ?
N5 C8 C21 110.1(5) . . ?
N7 C8 C9 103.3(4) . . ?
N5 C8 C9 102.4(4) . . ?
C21 C8 C9 115.5(5) . . ?
N6 C9 N8 113.4(5) . . ?
N6 C9 C22 112.7(5) . . ?
N8 C9 C22 111.0(5) . . ?
N6 C9 C8 102.3(4) . . ?
N8 C9 C8 101.8(4) . . ?
C22 C9 C8 115.1(5) . . ?
O5 C10 N7 125.6(5) . . ?
O5 C10 N8 125.1(5) . . ?
N7 C10 N8 109.2(5) . . ?
O5 C10 K2 14.2(3) . . ?
N7 C10 K2 112.2(4) . . ?
N8 C10 K2 138.4(4) . . ?
N9 C11 N6 114.0(5) . . ?
N9 C11 H11A 108.7 . . ?
N6 C11 H11A 108.7 . . ?
N9 C11 H11B 108.7 . . ?
N6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N11 C12 N8 113.1(5) . . ?
N11 C12 H12A 109.0 . . ?
N8 C12 H12A 109.0 . . ?
N11 C12 H12B 109.0 . . ?
N8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O3 C13 N9 125.9(5) . . ?
O3 C13 N10 125.7(5) . . ?
N9 C13 N10 108.4(5) . . ?
N11 C14 N9 113.8(4) . . ?
N11 C14 C15 103.4(4) . . ?
N9 C14 C15 102.8(4) . . ?
N11 C14 H14 112.1 . . ?
N9 C14 H14 112.1 . . ?
C15 C14 H14 112.1 . . ?
O7 C15 N12 111.5(9) . . ?
O7 C15 N10 105.5(10) . . ?
N12 C15 N10 115.7(4) . . ?
O7 C15 C14 118.4(10) . . ?
N12 C15 C14 102.6(4) . . ?
N10 C15 C14 103.3(4) . . ?
O6 C16 N12 124.9(6) . . ?
O6 C16 N11 126.7(5) . . ?
N12 C16 N11 108.4(5) . . ?
N3 C17 N10 114.6(4) . 2_565 ?
N3 C17 H17A 108.6 . . ?
N10 C17 H17A 108.6 2_565 . ?
N3 C17 H17B 108.6 . . ?
N10 C17 H17B 108.6 2_565 . ?
H17A C17 H17B 107.6 . . ?
N12 C18 N1 114.1(4) 2_565 . ?
N12 C18 H18A 108.7 2_565 . ?
N1 C18 H18A 108.7 . . ?
N12 C18 H18B 108.7 2_565 . ?
N1 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C18 120.5(5) . . ?
C1 N1 C2 113.3(4) . . ?
C18 N1 C2 125.4(4) . . ?
C1 N2 C5 119.3(5) . . ?
C1 N2 C3 112.1(4) . . ?
C5 N2 C3 126.4(5) . . ?
C4 N3 C17 122.3(5) . . ?
C4 N3 C2 113.0(5) . . ?
C17 N3 C2 124.7(5) . . ?
C4 N4 C3 113.6(5) . . ?
C4 N4 C6 121.8(5) . . ?
C3 N4 C6 124.6(5) . . ?
C7 N5 C5 122.1(5) . . ?
C7 N5 C8 113.1(4) . . ?
C5 N5 C8 124.6(5) . . ?
C7 N6 C11 120.6(5) . . ?
C7 N6 C9 113.7(5) . . ?
C11 N6 C9 125.7(5) . . ?
C10 N7 C6 119.9(5) . . ?
C10 N7 C8 112.4(5) . . ?
C6 N7 C8 126.7(5) . . ?
C10 N8 C12 120.6(5) . . ?
C10 N8 C9 113.2(5) . . ?
C12 N8 C9 125.1(5) . . ?
C13 N9 C11 123.1(5) . . ?
C13 N9 C14 112.6(4) . . ?
C11 N9 C14 122.2(5) . . ?
C13 N10 C15 111.1(4) . . ?
C13 N10 C17 120.1(5) . 2_565 ?
C15 N10 C17 122.2(5) . 2_565 ?
C16 N11 C14 111.6(4) . . ?
C16 N11 C12 122.0(5) . . ?
C14 N11 C12 121.4(5) . . ?
C16 N12 C15 112.8(5) . . ?
C16 N12 C18 123.7(5) . 2_565 ?
C15 N12 C18 123.5(5) . 2_565 ?
C1 O1 K1 159.3(4) . . ?
C7 O2 K1 150.0(4) . . ?
C4 O4 K2 147.6(4) . . ?
C10 O5 K2 158.2(4) . . ?
C15 O7 H7 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.114
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.161

# 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 0.500 0.000 90 11 ' '
2 0.287 0.650 0.391 39 6 ' '
3 0.712 0.350 0.609 39 7 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1524825'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_publ_requested_journal_name     Polyhedron

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H79 Cd2 Cl8 N24 O25 Rb'
_chemical_formula_weight         1938.18

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'
Rb Rb -0.9393 2.9676 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4425(11)
_cell_length_b                   12.7747(11)
_cell_length_c                   13.1991(16)
_cell_angle_alpha                61.138(2)
_cell_angle_beta                 79.660(3)
_cell_angle_gamma                80.115(2)
_cell_volume                     1798.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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            15647
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.64
_reflns_number_total             8329
_reflns_number_gt                5885
_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)+(0.1169P)²+7.0399P] 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         8329
_refine_ls_number_parameters     488
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.2146
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_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 0.99655(18) -0.08516(16) 0.39883(14) 0.0351(3) Uani 0.701(5) 1 d P A 1
Cd1' Cd 1.0068(7) -0.1029(8) 0.3957(6) 0.106(3) Uani 0.299(5) 1 d P A 2
Cl1 Cl 1.10606(12) 0.02157(12) 0.21125(13) 0.0314(3) Uani 1 1 d . . .
Cl2 Cl 1.05626(15) -0.14823(15) 0.59106(15) 0.0443(4) Uani 1 1 d . . .
Cl3 Cl 0.79961(17) -0.08477(19) 0.41578(17) 0.0602(6) Uani 1 1 d . . .
Cl4 Cl 1.0589(4) -0.3024(3) 0.4122(3) 0.1277(17) Uani 1 1 d . . .
O1W O 0.6649(10) 1.1486(9) -0.4956(8) 0.122(3) Uani 1 1 d . . .
O2W O 0.6471(12) 0.2799(17) -0.3879(12) 0.193(7) Uani 1 1 d . . .
O3W O 0.679(2) 0.6217(15) 0.2571(10) 0.245(10) Uani 1 1 d . . .
O4W O 0.5525(12) 0.4909(19) 0.1804(12) 0.230(9) Uani 1 1 d . . .
Rb1 Rb 0.72707(19) 0.3782(2) 0.3288(2) 0.0563(8) Uani 0.350(2) 1 d P . 1
Rb2 Rb 0.5184(5) 0.3837(4) -0.3130(4) 0.0521(17) Uani 0.150(2) 1 d PU . 2
C1 C 0.6713(4) 0.1613(5) 0.2204(5) 0.0243(11) Uani 1 1 d . A .
C2 C 0.6122(4) 0.0325(5) 0.1656(5) 0.0259(11) Uani 1 1 d . . .
C3 C 0.7258(5) 0.0793(5) 0.0923(5) 0.0249(11) Uani 1 1 d . . .
C4 C 0.5857(5) 0.1517(5) -0.0321(5) 0.0293(13) Uani 1 1 d . . .
C5 C 0.8519(5) 0.2057(5) 0.1146(5) 0.0289(12) Uani 1 1 d . . .
H5A H 0.9114 0.1472 0.1084 0.035 Uiso 1 1 calc R . .
H5B H 0.8601 0.2144 0.1826 0.035 Uiso 1 1 calc R . .
C6 C 0.7713(6) 0.2036(5) -0.1290(5) 0.0320(13) Uani 1 1 d . . .
H6A H 0.7393 0.2158 -0.1970 0.038 Uiso 1 1 calc R A .
H6B H 0.8387 0.1490 -0.1218 0.038 Uiso 1 1 calc R . .
C7 C 0.8589(4) 0.4252(5) 0.0183(5) 0.0241(11) Uani 1 1 d . A .
C8 C 0.8918(5) 0.3370(5) -0.1068(5) 0.0265(12) Uani 1 1 d . . .
C9 C 0.8991(5) 0.4772(5) -0.1814(5) 0.0280(12) Uani 1 1 d . A .
C10 C 0.7530(5) 0.4249(5) -0.2331(5) 0.0276(12) Uani 1 1 d . . .
C11 C 0.8884(5) 0.6357(5) -0.1099(5) 0.0272(12) Uani 1 1 d . A .
H11A H 0.9494 0.6706 -0.1698 0.033 Uiso 1 1 calc R . .
H11B H 0.9048 0.6304 -0.0375 0.033 Uiso 1 1 calc R . .
C12 C 0.7839(5) 0.6363(5) -0.3445(5) 0.0311(13) Uani 1 1 d . . .
H12A H 0.8533 0.6701 -0.3856 0.037 Uiso 1 1 calc R A .
H12B H 0.7457 0.6305 -0.4001 0.037 Uiso 1 1 calc R . .
C13 C 0.7226(5) 0.7577(5) -0.0762(5) 0.0270(12) Uani 1 1 d . A .
C14 C 0.7671(5) 0.7831(5) -0.2653(5) 0.0257(11) Uani 1 1 d . . .
C15 C 0.6713(5) 0.8789(5) -0.2637(5) 0.0234(11) Uani 1 1 d . A .
C16 C 0.6193(5) 0.7732(5) -0.3469(5) 0.0278(12) Uani 1 1 d . . .
C17 C 0.4188(5) 0.0747(5) 0.0993(5) 0.0281(12) Uani 1 1 d . . .
H17A H 0.4060 -0.0079 0.1574 0.034 Uiso 1 1 calc R A .
H17B H 0.3918 0.0903 0.0275 0.034 Uiso 1 1 calc R . .
C18 C 0.4878(4) 0.9401(5) -0.3439(5) 0.0275(12) Uani 1 1 d . . .
H18A H 0.4570 0.9311 -0.4022 0.033 Uiso 1 1 calc R A .
H18B H 0.5011 1.0245 -0.3771 0.033 Uiso 1 1 calc R . .
C19 C 0.6124(6) -0.1025(6) 0.2341(7) 0.0395(15) Uani 1 1 d . . .
H19A H 0.6257 -0.1366 0.1808 0.059 Uiso 1 1 calc R . .
H19B H 0.5419 -0.1225 0.2801 0.059 Uiso 1 1 calc R . .
H19C H 0.6699 -0.1350 0.2853 0.059 Uiso 1 1 calc R . .
C20 C 0.8192(5) -0.0196(6) 0.1033(6) 0.0379(15) Uani 1 1 d . . .
H20A H 0.7996 -0.0696 0.0742 0.057 Uiso 1 1 calc R . .
H20B H 0.8316 -0.0684 0.1845 0.057 Uiso 1 1 calc R . .
H20C H 0.8857 0.0167 0.0583 0.057 Uiso 1 1 calc R . .
C21 C 0.9970(5) 0.2568(6) -0.1149(7) 0.0417(16) Uani 1 1 d . A .
H21A H 1.0555 0.2724 -0.0858 0.063 Uiso 1 1 calc R . .
H21B H 1.0185 0.2743 -0.1955 0.063 Uiso 1 1 calc R . .
H21C H 0.9834 0.1730 -0.0686 0.063 Uiso 1 1 calc R . .
C22 C 1.0078(6) 0.5137(7) -0.2586(6) 0.0404(15) Uani 1 1 d . . .
H22A H 1.0670 0.4869 -0.2100 0.061 Uiso 1 1 calc R A .
H22B H 1.0032 0.6004 -0.3050 0.061 Uiso 1 1 calc R . .
H22C H 1.0221 0.4768 -0.3096 0.061 Uiso 1 1 calc R . .
N1 N 0.5926(4) 0.0902(4) 0.2404(4) 0.0242(10) Uani 1 1 d . . .
N2 N 0.7487(4) 0.1586(4) 0.1341(4) 0.0236(9) Uani 1 1 d . . .
N3 N 0.5363(4) 0.0846(5) 0.0764(4) 0.0284(10) Uani 1 1 d . A .
N4 N 0.6947(4) 0.1464(4) -0.0261(4) 0.0275(10) Uani 1 1 d . A .
N5 N 0.8642(4) 0.3199(4) 0.0120(4) 0.0245(10) Uani 1 1 d . A .
N6 N 0.8820(4) 0.5156(4) -0.0919(4) 0.0269(10) Uani 1 1 d . . .
N7 N 0.8002(4) 0.3184(4) -0.1496(4) 0.0283(10) Uani 1 1 d . A .
N8 N 0.8079(4) 0.5151(4) -0.2497(4) 0.0306(11) Uani 1 1 d . A .
N9 N 0.7881(4) 0.7160(4) -0.1452(4) 0.0239(10) Uani 1 1 d . A .
N10 N 0.6447(4) 0.8439(4) -0.1408(4) 0.0279(10) Uani 1 1 d . . .
N11 N 0.7181(4) 0.7166(4) -0.3058(4) 0.0278(10) Uani 1 1 d . A .
N12 N 0.5901(4) 0.8670(4) -0.3199(4) 0.0264(10) Uani 1 1 d . A .
O1 O 0.6720(3) 0.2210(4) 0.2707(4) 0.0320(9) Uani 1 1 d . . .
O2 O 0.8411(3) 0.4346(4) 0.1075(4) 0.0301(9) Uani 1 1 d . . .
O3 O 0.7318(4) 0.7261(4) 0.0258(4) 0.0416(11) Uani 1 1 d . . .
O4 O 0.5396(4) 0.2052(4) -0.1209(4) 0.0370(10) Uani 1 1 d . A .
O5 O 0.6768(4) 0.4335(4) -0.2835(4) 0.0401(11) Uani 1 1 d . A .
O6 O 0.5649(4) 0.7467(4) -0.3979(4) 0.0372(10) Uani 1 1 d . A .
O7 O 0.693(2) 0.977(4) -0.310(3) 0.150(16) Uani 0.350(2) 1 d P A 1
O7' O 0.847(3) 0.839(5) -0.337(5) 0.079(14) Uani 0.150(2) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl3 2.420(3) . ?
Cd1 Cl1 2.452(2) . ?
Cd1 Cl2 2.477(2) . ?
Cd1 Cl4 2.678(4) . ?
Cd1' Cl1 2.417(8) . ?
Cd1' Cl4 2.430(10) . ?
Cd1' Cl2 2.524(8) . ?
Cd1' Cl3 2.525(9) . ?
Cl2 Rb1 3.510(3) 2_756 ?
O1W Rb1 2.854(10) 1_564 ?
O2W Rb2 2.294(15) . ?
O2W Rb1 3.334(13) 1_554 ?
O3W Rb2 2.43(2) 2_665 ?
O3W Rb1 2.767(18) . ?
O4W Rb2 2.84(2) 2_665 ?
O4W Rb1 2.892(14) . ?
Rb1 O1 2.690(4) . ?
Rb1 O2 2.810(4) . ?
Rb1 O1W 2.854(10) 1_546 ?
Rb1 O2W 3.334(13) 1_556 ?
Rb1 Cl2 3.510(3) 2_756 ?
Rb1 C22 3.589(7) 2_765 ?
Rb2 O5 2.321(7) . ?
Rb2 O3W 2.43(2) 2_665 ?
Rb2 O4 2.480(6) . ?
Rb2 O4W 2.84(2) 2_665 ?
Rb2 C10 3.476(8) . ?
Rb2 C4 3.590(7) . ?
Rb2 Rb2 4.426(8) 2_664 ?
C1 O1 1.232(7) . ?
C1 N1 1.355(7) . ?
C1 N2 1.362(7) . ?
C2 N1 1.459(7) . ?
C2 N3 1.466(7) . ?
C2 C19 1.512(9) . ?
C2 C3 1.591(8) . ?
C3 N2 1.451(7) . ?
C3 N4 1.461(8) . ?
C3 C20 1.532(8) . ?
C4 O4 1.226(7) . ?
C4 N3 1.358(8) . ?
C4 N4 1.361(8) . ?
C5 N2 1.441(7) . ?
C5 N5 1.442(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.450(8) . ?
C6 N7 1.454(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.218(7) . ?
C7 N6 1.369(7) . ?
C7 N5 1.377(7) . ?
C8 N5 1.457(7) . ?
C8 N7 1.460(8) . ?
C8 C21 1.540(8) . ?
C8 C9 1.582(8) . ?
C9 N8 1.446(8) . ?
C9 N6 1.454(8) . ?
C9 C22 1.533(8) . ?
C10 O5 1.214(7) . ?
C10 N8 1.347(7) . ?
C10 N7 1.386(8) . ?
C11 N6 1.449(7) . ?
C11 N9 1.461(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.432(8) . ?
C12 N8 1.469(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.227(7) . ?
C13 N9 1.352(7) . ?
C13 N10 1.380(8) . ?
C14 O7' 1.28(5) . ?
C14 N9 1.441(7) . ?
C14 N11 1.453(7) . ?
C14 C15 1.561(8) . ?
C15 O7 1.16(4) . ?
C15 N12 1.423(7) . ?
C15 N10 1.449(8) . ?
C16 O6 1.221(7) . ?
C16 N11 1.373(8) . ?
C16 N12 1.382(8) . ?
C17 N3 1.454(8) . ?
C17 N10 1.455(7) 2_665 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.430(7) . ?
C18 N1 1.465(7) 2_665 ?
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 . ?
C22 Rb1 3.589(7) 2_765 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
N1 C18 1.465(7) 2_665 ?
N10 C17 1.455(7) 2_665 ?

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
Cl3 Cd1 Cl1 122.33(10) . . ?
Cl3 Cd1 Cl2 110.35(9) . . ?
Cl1 Cd1 Cl2 124.72(10) . . ?
Cl3 Cd1 Cl4 99.35(13) . . ?
Cl1 Cd1 Cl4 94.38(9) . . ?
Cl2 Cd1 Cl4 92.51(12) . . ?
Cl1 Cd1' Cl4 102.0(3) . . ?
Cl1 Cd1' Cl2 124.2(3) . . ?
Cl4 Cd1' Cl2 97.6(3) . . ?
Cl1 Cd1' Cl3 119.4(3) . . ?
Cl4 Cd1' Cl3 103.4(3) . . ?
Cl2 Cd1' Cl3 105.5(3) . . ?
Cd1' Cl1 Cd1 6.0(3) . . ?
Cd1 Cl2 Cd1' 5.8(3) . . ?
Cd1 Cl2 Rb1 114.94(9) . 2_756 ?
Cd1' Cl2 Rb1 109.3(2) . 2_756 ?
Cd1 Cl3 Cd1' 5.5(2) . . ?
Cd1' Cl4 Cd1 1.7(2) . . ?
Rb2 O2W Rb1 124.1(7) . 1_554 ?
Rb2 O3W Rb1 96.3(6) 2_665 . ?
Rb2 O4W Rb1 85.2(5) 2_665 . ?
O1 Rb1 O3W 135.4(4) . . ?
O1 Rb1 O2 74.85(13) . . ?
O3W Rb1 O2 88.6(4) . . ?
O1 Rb1 O1W 59.4(2) . 1_546 ?
O3W Rb1 O1W 142.5(5) . 1_546 ?
O2 Rb1 O1W 127.2(2) . 1_546 ?
O1 Rb1 O4W 70.6(5) . . ?
O3W Rb1 O4W 65.6(6) . . ?
O2 Rb1 O4W 78.0(3) . . ?
O1W Rb1 O4W 107.1(4) 1_546 . ?
O1 Rb1 O2W 107.2(3) . 1_556 ?
O3W Rb1 O2W 98.1(4) . 1_556 ?
O2 Rb1 O2W 166.9(3) . 1_556 ?
O1W Rb1 O2W 49.7(3) 1_546 1_556 ?
O4W Rb1 O2W 115.0(4) . 1_556 ?
O1 Rb1 Cl2 76.42(11) . 2_756 ?
O3W Rb1 Cl2 142.1(5) . 2_756 ?
O2 Rb1 Cl2 80.64(11) . 2_756 ?
O1W Rb1 Cl2 65.2(2) 1_546 2_756 ?
O4W Rb1 Cl2 144.3(5) . 2_756 ?
O2W Rb1 Cl2 87.3(3) 1_556 2_756 ?
O1 Rb1 C22 125.28(15) . 2_765 ?
O3W Rb1 C22 76.4(5) . 2_765 ?
O2 Rb1 C22 60.98(15) . 2_765 ?
O1W Rb1 C22 127.5(3) 1_546 2_765 ?
O4W Rb1 C22 124.1(4) . 2_765 ?
O2W Rb1 C22 109.5(3) 1_556 2_765 ?
Cl2 Rb1 C22 66.48(13) 2_756 2_765 ?
O2W Rb2 O5 80.7(4) . . ?
O2W Rb2 O3W 133.1(6) . 2_665 ?
O5 Rb2 O3W 144.1(5) . 2_665 ?
O2W Rb2 O4 86.0(5) . . ?
O5 Rb2 O4 84.2(2) . . ?
O3W Rb2 O4 86.6(4) 2_665 . ?
O2W Rb2 O4W 153.7(5) . 2_665 ?
O5 Rb2 O4W 74.1(4) . 2_665 ?
O3W Rb2 O4W 70.5(6) 2_665 2_665 ?
O4 Rb2 O4W 84.4(3) . 2_665 ?
O2W Rb2 C10 80.8(4) . . ?
O5 Rb2 C10 7.56(15) . . ?
O3W Rb2 C10 141.2(4) 2_665 . ?
O4 Rb2 C10 76.65(19) . . ?
O4W Rb2 C10 73.2(3) 2_665 . ?
O2W Rb2 C4 86.1(4) . . ?
O5 Rb2 C4 74.31(19) . . ?
O3W Rb2 C4 93.8(3) 2_665 . ?
O4 Rb2 C4 10.03(14) . . ?
O4W Rb2 C4 80.3(3) 2_665 . ?
C10 Rb2 C4 66.75(16) . . ?
O2W Rb2 Rb2 81.4(4) . 2_664 ?
O5 Rb2 Rb2 105.3(2) . 2_664 ?
O3W Rb2 Rb2 93.4(3) 2_665 2_664 ?
O4 Rb2 Rb2 162.6(3) . 2_664 ?
O4W Rb2 Rb2 112.0(3) 2_665 2_664 ?
C10 Rb2 Rb2 112.7(2) . 2_664 ?
C4 Rb2 Rb2 167.3(3) . 2_664 ?
O1 C1 N1 125.3(5) . . ?
O1 C1 N2 125.1(5) . . ?
N1 C1 N2 109.5(5) . . ?
N1 C2 N3 112.1(4) . . ?
N1 C2 C19 112.5(5) . . ?
N3 C2 C19 111.6(5) . . ?
N1 C2 C3 101.8(4) . . ?
N3 C2 C3 102.8(5) . . ?
C19 C2 C3 115.2(5) . . ?
N2 C3 N4 111.7(4) . . ?
N2 C3 C20 113.0(5) . . ?
N4 C3 C20 111.7(5) . . ?
N2 C3 C2 103.1(4) . . ?
N4 C3 C2 101.6(4) . . ?
C20 C3 C2 114.9(5) . . ?
O4 C4 N3 125.2(6) . . ?
O4 C4 N4 126.0(6) . . ?
N3 C4 N4 108.8(5) . . ?
O4 C4 Rb2 20.6(3) . . ?
N3 C4 Rb2 140.3(4) . . ?
N4 C4 Rb2 109.3(4) . . ?
N2 C5 N5 114.7(5) . . ?
N2 C5 H5A 108.6 . . ?
N5 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
N5 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N4 C6 N7 114.5(5) . . ?
N4 C6 H6A 108.6 . . ?
N7 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
N7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N6 126.2(5) . . ?
O2 C7 N5 125.5(5) . . ?
N6 C7 N5 108.3(5) . . ?
N5 C8 N7 111.9(4) . . ?
N5 C8 C21 110.1(5) . . ?
N7 C8 C21 112.5(5) . . ?
N5 C8 C9 103.3(4) . . ?
N7 C8 C9 102.7(5) . . ?
C21 C8 C9 115.9(5) . . ?
N8 C9 N6 113.6(5) . . ?
N8 C9 C22 111.7(5) . . ?
N6 C9 C22 111.4(5) . . ?
N8 C9 C8 102.3(4) . . ?
N6 C9 C8 102.1(4) . . ?
C22 C9 C8 115.0(5) . . ?
O5 C10 N8 126.6(6) . . ?
O5 C10 N7 125.1(5) . . ?
N8 C10 N7 108.2(5) . . ?
O5 C10 Rb2 14.6(3) . . ?
N8 C10 Rb2 139.4(4) . . ?
N7 C10 Rb2 112.0(4) . . ?
N6 C11 N9 113.8(4) . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
N9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N11 C12 N8 113.6(5) . . ?
N11 C12 H12A 108.8 . . ?
N8 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
N8 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 N9 126.1(6) . . ?
O3 C13 N10 125.5(5) . . ?
N9 C13 N10 108.4(5) . . ?
O7' C14 N9 115(2) . . ?
O7' C14 N11 112(2) . . ?
N9 C14 N11 114.1(5) . . ?
O7' C14 C15 108(2) . . ?
N9 C14 C15 103.0(4) . . ?
N11 C14 C15 102.5(5) . . ?
O7 C15 N12 110.2(15) . . ?
O7 C15 N10 107.7(15) . . ?
N12 C15 N10 116.6(5) . . ?
O7 C15 C14 115.5(14) . . ?
N12 C15 C14 104.0(4) . . ?
N10 C15 C14 103.0(5) . . ?
O6 C16 N11 127.0(6) . . ?
O6 C16 N12 124.9(6) . . ?
N11 C16 N12 108.1(5) . . ?
N3 C17 N10 114.5(4) . 2_665 ?
N3 C17 H17A 108.6 . . ?
N10 C17 H17A 108.6 2_665 . ?
N3 C17 H17B 108.6 . . ?
N10 C17 H17B 108.6 2_665 . ?
H17A C17 H17B 107.6 . . ?
N12 C18 N1 113.2(5) . 2_665 ?
N12 C18 H18A 108.9 . . ?
N1 C18 H18A 108.9 2_665 . ?
N12 C18 H18B 108.9 . . ?
N1 C18 H18B 108.9 2_665 . ?
H18A C18 H18B 107.8 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C22 Rb1 153.4(4) . 2_765 ?
C9 C22 H22A 109.5 . . ?
Rb1 C22 H22A 51.2 2_765 . ?
C9 C22 H22B 109.5 . . ?
Rb1 C22 H22B 68.7 2_765 . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
Rb1 C22 H22C 95.5 2_765 . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C2 113.2(4) . . ?
C1 N1 C18 119.5(5) . 2_665 ?
C2 N1 C18 126.1(5) . 2_665 ?
C1 N2 C5 119.5(5) . . ?
C1 N2 C3 112.4(4) . . ?
C5 N2 C3 126.2(5) . . ?
C4 N3 C17 122.0(5) . . ?
C4 N3 C2 112.8(5) . . ?
C17 N3 C2 125.0(5) . . ?
C4 N4 C6 122.1(5) . . ?
C4 N4 C3 113.9(5) . . ?
C6 N4 C3 124.0(5) . . ?
C7 N5 C5 122.1(5) . . ?
C7 N5 C8 112.5(4) . . ?
C5 N5 C8 125.3(5) . . ?
C7 N6 C11 119.9(5) . . ?
C7 N6 C9 113.6(5) . . ?
C11 N6 C9 126.4(5) . . ?
C10 N7 C6 120.4(5) . . ?
C10 N7 C8 112.3(5) . . ?
C6 N7 C8 126.3(5) . . ?
C10 N8 C9 114.4(5) . . ?
C10 N8 C12 119.6(5) . . ?
C9 N8 C12 125.3(5) . . ?
C13 N9 C14 113.0(5) . . ?
C13 N9 C11 123.0(5) . . ?
C14 N9 C11 121.9(5) . . ?
C13 N10 C15 111.3(5) . . ?
C13 N10 C17 120.2(5) . 2_665 ?
C15 N10 C17 122.1(5) . 2_665 ?
C16 N11 C12 121.5(5) . . ?
C16 N11 C14 111.9(5) . . ?
C12 N11 C14 121.4(5) . . ?
C16 N12 C15 112.4(5) . . ?
C16 N12 C18 122.7(5) . . ?
C15 N12 C18 124.9(5) . . ?
C1 O1 Rb1 161.9(4) . . ?
C7 O2 Rb1 151.5(4) . . ?
C4 O4 Rb2 149.3(4) . . ?
C10 O5 Rb2 157.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.148

# 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 0.185 0.373 0.597 30 8 ' '
2 0.509 0.504 0.499 49 15 ' '
3 0.500 0.500 0.000 67 11 ' '
4 0.824 0.631 0.397 29 8 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1524826'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_publ_requested_journal_name     Polyhedron

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H198 Cd3 Cl14 N48 O73 Sr4'
_chemical_formula_weight         4280.92

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'
Sr Sr -1.5307 3.2498 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.5487(16)
_cell_length_b                   15.7451(17)
_cell_length_c                   20.742(2)
_cell_angle_alpha                94.195(4)
_cell_angle_beta                 111.638(3)
_cell_angle_gamma                110.716(3)
_cell_volume                     4292.1(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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            33961
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16810
_reflns_number_gt                11748
_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)+(0.2000P)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         16810
_refine_ls_number_parameters     956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.3006
_refine_ls_wR_factor_gt          0.2812
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.023
_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
Cl9 Cl 0.5941(4) -0.0444(4) 0.5763(3) 0.0939(17) Uani 0.70 1 d P . .
Cl10 Cl 0.6531(13) -0.1186(12) 0.5497(9) 0.157(9) Uani 0.30 1 d P . .
O13 O 0.0805(17) 0.569(2) 0.6859(14) 0.128(9) Uani 0.50 1 d P . .
O14 O 0.370(2) -0.042(3) 0.8569(19) 0.135(19) Uani 0.30 1 d P . .
O15 O 0.471(4) 0.041(3) 0.767(2) 0.091(17) Uani 0.20 1 d P . .
Cd1 Cd -0.17976(4) 0.59313(4) 0.67706(3) 0.0383(2) Uani 1 1 d . . .
Cd4 Cd 0.54164(9) -0.12232(7) 0.76527(6) 0.0335(3) Uani 0.50 1 d P . .
Cl1 Cl -0.21866(14) 0.47072(12) 0.74215(11) 0.0315(4) Uani 1 1 d . . .
Cl2 Cl -0.32640(16) 0.62801(16) 0.61720(12) 0.0439(5) Uani 1 1 d . . .
Cl3 Cl -0.12239(17) 0.5408(2) 0.59267(12) 0.0523(6) Uani 1 1 d . . .
Cl4 Cl -0.0429(3) 0.7382(2) 0.7651(2) 0.0965(12) Uani 1 1 d . . .
Cl5 Cl 0.6148(2) 0.0202(2) 0.72421(19) 0.0244(7) Uani 0.50 1 d P . .
Cl6 Cl 0.3599(4) -0.1614(3) 0.7338(2) 0.0466(11) Uani 0.50 1 d P . .
Cl7 Cl 0.5571(3) -0.2583(3) 0.7164(3) 0.0554(14) Uani 0.50 1 d P . .
Cl8 Cl 0.6395(6) -0.0826(3) 0.8976(3) 0.083(2) Uani 0.50 1 d P . .
O1W O 0.0367(4) 0.0921(4) 0.4373(3) 0.0406(14) Uani 1 1 d . . .
O2W O -0.1656(4) 0.0423(4) 0.5329(3) 0.0370(13) Uani 1 1 d . . .
O3W O 0.0618(4) 0.1176(4) 0.5910(3) 0.0427(15) Uani 1 1 d . . .
O4W O 0.6868(4) 0.4391(4) 0.9712(3) 0.0470(16) Uani 1 1 d . . .
O5W O -0.0676(4) 0.2659(4) 0.3904(3) 0.0495(16) Uani 1 1 d . . .
O6W O 0.3480(5) 0.3978(5) 1.0889(4) 0.0578(18) Uani 1 1 d . . .
O7W O -0.2433(5) 0.1679(5) 0.4317(4) 0.0578(19) Uani 1 1 d . . .
O8W O 0.5242(8) 0.4144(8) 1.0263(7) 0.115(4) Uani 1 1 d . . .
Sr1 Sr -0.06756(5) 0.16113(4) 0.48081(4) 0.0248(2) Uani 1 1 d . . .
Sr2 Sr 0.33846(8) 0.42878(7) 0.96597(6) 0.0236(4) Uani 0.597(2) 1 d P . 1
Sr3 Sr 0.50868(14) 0.44421(12) 0.90199(10) 0.0293(6) Uani 0.403(2) 1 d P . 2
C1 C -0.0278(5) 0.3389(4) 0.6264(4) 0.0191(14) Uani 1 1 d . . .
C2 C 0.0044(5) 0.4406(5) 0.7278(4) 0.0199(14) Uani 1 1 d . . .
H2 H -0.0437 0.4693 0.7253 0.024 Uiso 1 1 calc R . .
C3 C 0.0765(5) 0.4900(5) 0.6957(4) 0.0228(15) Uani 1 1 d . . .
C4 C 0.1710(5) 0.4882(4) 0.8119(4) 0.0210(14) Uani 1 1 d . . .
C5 C 0.0730(5) 0.4461(5) 0.5739(4) 0.0209(14) Uani 1 1 d . . .
H5A H 0.0753 0.5081 0.5689 0.025 Uiso 1 1 calc R . .
H5B H 0.0210 0.4012 0.5291 0.025 Uiso 1 1 calc R . .
C6 C 0.2704(5) 0.5689(5) 0.7497(4) 0.0256(16) Uani 1 1 d . . .
H6A H 0.3238 0.5913 0.7986 0.031 Uiso 1 1 calc R . .
H6B H 0.2605 0.6231 0.7335 0.031 Uiso 1 1 calc R . .
C7 C 0.1776(5) 0.3676(4) 0.5577(3) 0.0175(13) Uani 1 1 d . . .
C8 C 0.2692(5) 0.5234(4) 0.6263(4) 0.0220(14) Uani 1 1 d . . .
C9 C 0.3428(5) 0.4881(4) 0.6084(4) 0.0199(14) Uani 1 1 d . . .
C10 C 0.3944(5) 0.5200(5) 0.7328(4) 0.0240(15) Uani 1 1 d . . .
C11 C 0.3070(5) 0.3271(4) 0.5400(3) 0.0197(14) Uani 1 1 d . . .
H11A H 0.2452 0.2771 0.5033 0.024 Uiso 1 1 calc R . .
H11B H 0.3471 0.3618 0.5162 0.024 Uiso 1 1 calc R . .
C12 C 0.5157(5) 0.4935(4) 0.6926(4) 0.0205(14) Uani 1 1 d . . .
H12A H 0.5670 0.5344 0.7391 0.025 Uiso 1 1 calc R . .
H12B H 0.5382 0.5166 0.6564 0.025 Uiso 1 1 calc R . .
C13 C 0.3218(5) 0.1932(4) 0.5886(4) 0.0185(14) Uani 1 1 d . . .
C14 C 0.4745(4) 0.3270(4) 0.6273(3) 0.0168(13) Uani 1 1 d . . .
C15 C 0.4971(4) 0.2446(4) 0.6602(3) 0.0162(13) Uani 1 1 d . . .
C16 C 0.5442(5) 0.3710(4) 0.7527(4) 0.0197(14) Uani 1 1 d . . .
C17 C 0.3735(5) 0.0724(4) 0.6368(3) 0.0177(13) Uani 1 1 d . . .
H17A H 0.4330 0.0596 0.6432 0.021 Uiso 1 1 calc R . .
H17B H 0.3170 0.0299 0.5926 0.021 Uiso 1 1 calc R . .
C18 C 0.5612(5) 0.2327(5) 0.7923(4) 0.0228(15) Uani 1 1 d . . .
H18A H 0.5929 0.1943 0.7796 0.027 Uiso 1 1 calc R . .
H18B H 0.6113 0.2782 0.8373 0.027 Uiso 1 1 calc R . .
C19 C 0.2498(4) 0.0021(4) 0.6889(3) 0.0164(13) Uani 1 1 d . . .
C20 C 0.4208(5) 0.0742(5) 0.7689(3) 0.0159(13) Uani 1 1 d . . .
C21 C 0.3568(5) 0.0376(5) 0.8109(4) 0.0215(14) Uani 1 1 d . . .
C22 C 0.4515(5) 0.1973(5) 0.8574(3) 0.0204(14) Uani 1 1 d . . .
C23 C 0.1686(5) -0.0719(4) 0.7644(4) 0.0231(15) Uani 1 1 d . . .
H23A H 0.1154 -0.1104 0.7176 0.028 Uiso 1 1 calc R . .
H23B H 0.1919 -0.1134 0.7922 0.028 Uiso 1 1 calc R . .
C24 C 0.3544(5) 0.1160(5) 0.9218(4) 0.0233(15) Uani 1 1 d . . .
H24A H 0.3706 0.0676 0.9442 0.028 Uiso 1 1 calc R . .
H24B H 0.3975 0.1760 0.9567 0.028 Uiso 1 1 calc R . .
C25 C 0.0347(5) -0.0239(5) 0.7645(4) 0.0255(16) Uani 1 1 d . . .
C26 C 0.1661(5) 0.0042(5) 0.8785(4) 0.0217(14) Uani 1 1 d . . .
C27 C 0.0769(5) 0.0231(5) 0.8852(4) 0.0230(14) Uani 1 1 d . . .
C28 C 0.2264(5) 0.1629(5) 0.9341(4) 0.0235(15) Uani 1 1 d . . .
C29 C -0.0909(5) 0.0147(5) 0.7907(4) 0.0294(17) Uani 1 1 d . . .
H29A H -0.1356 -0.0239 0.7422 0.035 Uiso 1 1 calc R . .
H29B H -0.1213 -0.0119 0.8223 0.035 Uiso 1 1 calc R . .
C30 C 0.0860(5) 0.1719(5) 0.9553(4) 0.0227(14) Uani 1 1 d . . .
H30A H 0.1406 0.2197 0.9977 0.027 Uiso 1 1 calc R . .
H30B H 0.0388 0.1283 0.9707 0.027 Uiso 1 1 calc R . .
C31 C -0.1073(5) 0.1405(5) 0.7310(4) 0.0276(16) Uani 1 1 d . . .
C32 C -0.0733(5) 0.1728(5) 0.8536(4) 0.0233(15) Uani 1 1 d . . .
C33 C -0.0885(5) 0.2564(5) 0.8197(4) 0.0210(14) Uani 1 1 d . . .
C34 C 0.0774(5) 0.3121(5) 0.9121(4) 0.0209(14) Uani 1 1 d . . .
C35 C -0.1332(5) 0.2748(5) 0.6900(4) 0.0231(15) Uani 1 1 d . . .
H35A H -0.1750 0.3044 0.6986 0.028 Uiso 1 1 calc R . .
H35B H -0.1749 0.2281 0.6445 0.028 Uiso 1 1 calc R . .
C36 C 0.0351(5) 0.4296(4) 0.8557(4) 0.0212(14) Uani 1 1 d . . .
H36A H 0.0886 0.4708 0.9014 0.025 Uiso 1 1 calc R . .
H36B H -0.0237 0.4450 0.8454 0.025 Uiso 1 1 calc R . .
C37 C 0.2712(7) 0.6158(5) 0.6094(5) 0.038(2) Uani 1 1 d . . .
H37A H 0.3378 0.6650 0.6385 0.057 Uiso 1 1 calc R . .
H37B H 0.2206 0.6291 0.6196 0.057 Uiso 1 1 calc R . .
H37C H 0.2564 0.6124 0.5594 0.057 Uiso 1 1 calc R . .
C38 C 0.3850(6) 0.5390(5) 0.5591(4) 0.0279(16) Uani 1 1 d . . .
H38A H 0.3295 0.5273 0.5132 0.042 Uiso 1 1 calc R . .
H38B H 0.4324 0.5163 0.5527 0.042 Uiso 1 1 calc R . .
H38C H 0.4196 0.6056 0.5803 0.042 Uiso 1 1 calc R . .
C39 C 0.5276(5) 0.3623(5) 0.5797(4) 0.0243(15) Uani 1 1 d . . .
H39A H 0.6005 0.3893 0.6079 0.037 Uiso 1 1 calc R . .
H39B H 0.5072 0.4093 0.5594 0.037 Uiso 1 1 calc R . .
H39C H 0.5090 0.3106 0.5417 0.037 Uiso 1 1 calc R . .
C40 C 0.5713(5) 0.2188(5) 0.6434(4) 0.0253(15) Uani 1 1 d . . .
H40A H 0.5442 0.1950 0.5923 0.038 Uiso 1 1 calc R . .
H40B H 0.5834 0.1712 0.6678 0.038 Uiso 1 1 calc R . .
H40C H 0.6347 0.2736 0.6591 0.038 Uiso 1 1 calc R . .
C41 C 0.1948(6) -0.0670(6) 0.9156(5) 0.0366(19) Uani 1 1 d . . .
H41A H 0.1370 -0.1271 0.8964 0.055 Uiso 1 1 calc R . .
H41B H 0.2150 -0.0474 0.9663 0.055 Uiso 1 1 calc R . .
H41C H 0.2508 -0.0723 0.9079 0.055 Uiso 1 1 calc R . .
C42 C 0.0256(7) -0.0401(6) 0.9241(5) 0.0387(19) Uani 1 1 d . . .
H42A H -0.0076 -0.1042 0.8965 0.058 Uiso 1 1 calc R . .
H42B H -0.0244 -0.0211 0.9301 0.058 Uiso 1 1 calc R . .
H42C H 0.0761 -0.0355 0.9705 0.058 Uiso 1 1 calc R . .
C43 C -0.1436(5) 0.1278(6) 0.8866(5) 0.0343(18) Uani 1 1 d . . .
H43A H -0.1316 0.1730 0.9269 0.051 Uiso 1 1 calc R . .
H43B H -0.1314 0.0752 0.9029 0.051 Uiso 1 1 calc R . .
H43C H -0.2133 0.1062 0.8516 0.051 Uiso 1 1 calc R . .
C44 C -0.1768(6) 0.2749(6) 0.8238(5) 0.0345(18) Uani 1 1 d . . .
H44A H -0.1631 0.2937 0.8733 0.052 Uiso 1 1 calc R . .
H44B H -0.2388 0.2184 0.8006 0.052 Uiso 1 1 calc R . .
H44C H -0.1843 0.3243 0.7999 0.052 Uiso 1 1 calc R . .
N1 N -0.0474(4) 0.3453(4) 0.6843(3) 0.0247(13) Uani 1 1 d . . .
N2 N 0.0441(4) 0.4229(4) 0.6307(3) 0.0221(12) Uani 1 1 d . . .
N3 N 0.0709(4) 0.4496(4) 0.8003(3) 0.0213(12) Uani 1 1 d . . .
N4 N 0.1771(4) 0.5049(4) 0.7501(3) 0.0206(12) Uani 1 1 d . . .
N5 N 0.1707(4) 0.4458(4) 0.5849(3) 0.0183(11) Uani 1 1 d . . .
N6 N 0.2785(4) 0.3900(4) 0.5745(3) 0.0189(12) Uani 1 1 d . . .
N7 N 0.3036(4) 0.5269(4) 0.7040(3) 0.0230(13) Uani 1 1 d . . .
N8 N 0.4205(4) 0.5010(4) 0.6793(3) 0.0193(12) Uani 1 1 d . . .
N9 N 0.3648(4) 0.2857(4) 0.5888(3) 0.0180(11) Uani 1 1 d . . .
N10 N 0.3951(4) 0.1677(4) 0.6302(3) 0.0183(11) Uani 1 1 d . . .
N11 N 0.5112(4) 0.3987(4) 0.6917(3) 0.0201(12) Uani 1 1 d . . .
N12 N 0.5354(4) 0.2826(4) 0.7371(3) 0.0207(12) Uani 1 1 d . . .
N13 N 0.3472(4) 0.0537(4) 0.6969(3) 0.0178(11) Uani 1 1 d . . .
N14 N 0.2527(4) -0.0056(4) 0.7546(3) 0.0208(12) Uani 1 1 d . . .
N15 N 0.4754(4) 0.1736(4) 0.8031(3) 0.0200(12) Uani 1 1 d . . .
N16 N 0.3782(4) 0.1192(4) 0.8598(3) 0.0178(11) Uani 1 1 d . . .
N17 N 0.1255(4) -0.0282(4) 0.8001(3) 0.0232(13) Uani 1 1 d . . .
N18 N 0.0069(4) 0.0092(4) 0.8120(3) 0.0223(12) Uani 1 1 d . . .
N19 N 0.2498(4) 0.0968(4) 0.9044(3) 0.0228(12) Uani 1 1 d . . .
N20 N 0.1289(4) 0.1220(4) 0.9249(3) 0.0236(13) Uani 1 1 d . . .
N21 N -0.0870(4) 0.1067(4) 0.7921(3) 0.0254(13) Uani 1 1 d . . .
N22 N -0.1038(4) 0.2279(4) 0.7464(3) 0.0257(13) Uani 1 1 d . . .
N23 N 0.0322(4) 0.2168(4) 0.9059(3) 0.0191(12) Uani 1 1 d . . .
N24 N 0.0067(4) 0.3346(4) 0.8630(3) 0.0220(12) Uani 1 1 d . . .
O1 O -0.0687(4) 0.2693(4) 0.5758(3) 0.0315(12) Uani 1 1 d . . .
O2 O 0.1082(3) 0.2935(3) 0.5242(3) 0.0262(11) Uani 1 1 d . . .
O3 O 0.2310(3) 0.1407(3) 0.5560(2) 0.0208(10) Uani 1 1 d . . .
O4 O 0.1734(3) -0.0309(3) 0.6319(2) 0.0215(10) Uani 1 1 d . . .
O5 O -0.0152(4) -0.0485(4) 0.6987(3) 0.0323(12) Uani 1 1 d . . .
O6 O -0.1240(4) 0.0976(4) 0.6727(3) 0.0408(14) Uani 1 1 d . . .
O7 O 0.2436(3) 0.5039(4) 0.8699(3) 0.0308(12) Uani 1 1 d . . .
O8 O 0.4453(4) 0.5311(4) 0.7965(3) 0.0350(13) Uani 1 1 d . . .
O9 O 0.5807(4) 0.4190(3) 0.8139(2) 0.0249(11) Uani 1 1 d . . .
O10 O 0.4896(3) 0.2741(3) 0.8974(3) 0.0265(11) Uani 1 1 d . . .
O11 O 0.2856(4) 0.2442(3) 0.9639(3) 0.0328(13) Uani 1 1 d . . .
O12 O 0.1610(3) 0.3643(3) 0.9537(3) 0.0238(11) 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
Cl9 Cl10 1.88(2) . ?
O13 C3 1.26(3) . ?
O14 C21 1.65(5) . ?
O15 C20 1.10(6) . ?
Cd1 Cl2 2.437(2) . ?
Cd1 Cl3 2.449(2) . ?
Cd1 Cl1 2.462(2) . ?
Cd1 Cl4 2.483(3) . ?
Cd4 Cl7 2.428(4) . ?
Cd4 Cl6 2.478(5) . ?
Cd4 Cl8 2.498(5) . ?
Cd4 Cl5 2.499(4) . ?
O1W Sr1 2.608(5) . ?
O2W Sr1 2.547(6) . ?
O3W Sr1 2.748(6) . ?
O4W Sr2 2.596(6) 2_667 ?
O4W Sr3 2.642(6) . ?
O5W Sr1 2.587(7) . ?
O6W Sr2 2.591(8) . ?
O6W Sr3 2.625(7) 2_667 ?
O7W Sr1 2.585(6) . ?
O8W Sr2 2.577(11) 2_667 ?
O8W Sr3 2.593(12) . ?
O8W Sr2 2.793(9) . ?
O8W Sr3 2.884(12) 2_667 ?
Sr1 O1 2.519(5) . ?
Sr1 O4 2.540(4) 2_556 ?
Sr1 O2 2.550(5) . ?
Sr2 O12 2.484(5) . ?
Sr2 O8W 2.577(11) 2_667 ?
Sr2 O4W 2.596(6) 2_667 ?
Sr2 O7 2.638(6) . ?
Sr2 O11 2.719(6) . ?
Sr2 Sr2 4.312(2) 2_667 ?
Sr3 O9 2.542(5) . ?
Sr3 O10 2.579(5) . ?
Sr3 O6W 2.625(8) 2_667 ?
Sr3 O8 2.726(6) . ?
Sr3 O8W 2.884(12) 2_667 ?
Sr3 Sr3 4.449(3) 2_667 ?
C1 O1 1.246(8) . ?
C1 N1 1.348(9) . ?
C1 N2 1.367(9) . ?
C2 N3 1.438(9) . ?
C2 N1 1.459(8) . ?
C2 C3 1.523(10) . ?
C2 H2 0.9900 . ?
C3 N2 1.450(8) . ?
C3 N4 1.475(9) . ?
C4 O7 1.241(8) . ?
C4 N4 1.357(9) . ?
C4 N3 1.372(8) . ?
C5 N2 1.435(9) . ?
C5 N5 1.452(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.448(9) . ?
C6 N7 1.454(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.203(8) . ?
C7 N5 1.372(8) . ?
C7 N6 1.376(8) . ?
C8 N5 1.458(8) . ?
C8 N7 1.490(9) . ?
C8 C37 1.514(10) . ?
C8 C9 1.578(9) . ?
C9 N6 1.453(8) . ?
C9 N8 1.461(9) . ?
C9 C38 1.536(10) . ?
C10 O8 1.224(9) . ?
C10 N7 1.363(9) . ?
C10 N8 1.363(9) . ?
C11 N9 1.448(9) . ?
C11 N6 1.459(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N8 1.452(8) . ?
C12 N11 1.469(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.234(8) . ?
C13 N10 1.363(8) . ?
C13 N9 1.369(8) . ?
C14 N9 1.451(8) . ?
C14 N11 1.465(8) . ?
C14 C39 1.524(9) . ?
C14 C15 1.597(9) . ?
C15 N12 1.472(8) . ?
C15 N10 1.474(7) . ?
C15 C40 1.491(9) . ?
C16 O9 1.238(8) . ?
C16 N11 1.346(9) . ?
C16 N12 1.353(9) . ?
C17 N10 1.446(8) . ?
C17 N13 1.465(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N15 1.439(8) . ?
C18 N12 1.452(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 O4 1.232(8) . ?
C19 N14 1.364(9) . ?
C19 N13 1.381(8) . ?
C20 N13 1.433(8) . ?
C20 N15 1.459(8) . ?
C20 C21 1.545(10) . ?
C21 N16 1.432(8) . ?
C21 N14 1.468(8) . ?
C22 O10 1.218(8) . ?
C22 N16 1.369(9) . ?
C22 N15 1.374(8) . ?
C23 N17 1.445(8) . ?
C23 N14 1.450(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 N19 1.439(8) . ?
C24 N16 1.463(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 O5 1.241(9) . ?
C25 N18 1.354(9) . ?
C25 N17 1.359(9) . ?
C26 N19 1.461(8) . ?
C26 N17 1.482(9) . ?
C26 C41 1.508(11) . ?
C26 C27 1.569(9) . ?
C27 N18 1.450(9) . ?
C27 N20 1.479(9) . ?
C27 C42 1.518(10) . ?
C28 O11 1.224(8) . ?
C28 N20 1.352(9) . ?
C28 N19 1.391(9) . ?
C29 N21 1.426(9) . ?
C29 N18 1.454(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 N20 1.438(8) . ?
C30 N23 1.463(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O6 1.230(9) . ?
C31 N22 1.367(9) . ?
C31 N21 1.381(10) . ?
C32 N23 1.457(9) . ?
C32 N21 1.485(8) . ?
C32 C43 1.497(10) . ?
C32 C33 1.587(10) . ?
C33 N24 1.443(8) . ?
C33 N22 1.457(9) . ?
C33 C44 1.529(9) . ?
C34 O12 1.193(8) . ?
C34 N24 1.369(9) . ?
C34 N23 1.385(9) . ?
C35 N22 1.447(9) . ?
C35 N1 1.455(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 N24 1.440(9) . ?
C36 N3 1.459(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
O4 Sr1 2.539(4) 2_556 ?

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
Cl2 Cd1 Cl3 111.82(8) . . ?
Cl2 Cd1 Cl1 111.14(7) . . ?
Cl3 Cd1 Cl1 108.19(8) . . ?
Cl2 Cd1 Cl4 107.24(12) . . ?
Cl3 Cd1 Cl4 110.24(12) . . ?
Cl1 Cd1 Cl4 108.16(11) . . ?
Cl7 Cd4 Cl6 108.75(13) . . ?
Cl7 Cd4 Cl8 107.8(2) . . ?
Cl6 Cd4 Cl8 110.3(2) . . ?
Cl7 Cd4 Cl5 113.95(17) . . ?
Cl6 Cd4 Cl5 109.74(13) . . ?
Cl8 Cd4 Cl5 106.27(15) . . ?
Sr2 O4W Sr3 66.22(15) 2_667 . ?
Sr2 O6W Sr3 66.52(19) . 2_667 ?
Sr2 O8W Sr3 67.2(2) 2_667 . ?
Sr2 O8W Sr2 106.8(3) 2_667 . ?
Sr3 O8W Sr2 76.0(3) . . ?
Sr2 O8W Sr3 74.6(3) 2_667 2_667 ?
Sr3 O8W Sr3 108.5(3) . 2_667 ?
Sr2 O8W Sr3 60.5(2) . 2_667 ?
O1 Sr1 O4 146.33(15) . 2_556 ?
O1 Sr1 O2W 79.88(17) . . ?
O4 Sr1 O2W 82.82(16) 2_556 . ?
O1 Sr1 O2 78.79(15) . . ?
O4 Sr1 O2 131.43(15) 2_556 . ?
O2W Sr1 O2 137.45(18) . . ?
O1 Sr1 O7W 72.45(19) . . ?
O4 Sr1 O7W 75.64(18) 2_556 . ?
O2W Sr1 O7W 77.0(2) . . ?
O2 Sr1 O7W 129.19(19) . . ?
O1 Sr1 O5W 97.9(2) . . ?
O4 Sr1 O5W 82.81(18) 2_556 . ?
O2W Sr1 O5W 149.33(19) . . ?
O2 Sr1 O5W 70.30(18) . . ?
O7W Sr1 O5W 73.2(2) . . ?
O1 Sr1 O1W 147.77(17) . . ?
O4 Sr1 O1W 65.56(15) 2_556 . ?
O2W Sr1 O1W 108.56(19) . . ?
O2 Sr1 O1W 74.41(16) . . ?
O7W Sr1 O1W 139.3(2) . . ?
O5W Sr1 O1W 89.7(2) . . ?
O1 Sr1 O3W 86.27(17) . . ?
O4 Sr1 O3W 114.00(16) 2_556 . ?
O2W Sr1 O3W 69.07(18) . . ?
O2 Sr1 O3W 73.18(18) . . ?
O7W Sr1 O3W 142.6(2) . . ?
O5W Sr1 O3W 141.58(18) . . ?
O1W Sr1 O3W 69.16(18) . . ?
O12 Sr2 O8W 139.1(2) . 2_667 ?
O12 Sr2 O6W 73.72(19) . . ?
O8W Sr2 O6W 113.9(3) 2_667 . ?
O12 Sr2 O4W 72.36(16) . 2_667 ?
O8W Sr2 O4W 72.4(3) 2_667 2_667 ?
O6W Sr2 O4W 72.4(2) . 2_667 ?
O12 Sr2 O7 74.92(16) . . ?
O8W Sr2 O7 74.2(2) 2_667 . ?
O6W Sr2 O7 136.90(19) . . ?
O4W Sr2 O7 70.36(19) 2_667 . ?
O12 Sr2 O11 73.46(15) . . ?
O8W Sr2 O11 147.4(2) 2_667 . ?
O6W Sr2 O11 69.09(18) . . ?
O4W Sr2 O11 134.02(19) 2_667 . ?
O7 Sr2 O11 127.45(16) . . ?
O12 Sr2 O8W 143.9(2) . . ?
O8W Sr2 O8W 73.2(3) 2_667 . ?
O6W Sr2 O8W 77.7(3) . . ?
O4W Sr2 O8W 118.9(3) 2_667 . ?
O7 Sr2 O8W 140.5(2) . . ?
O11 Sr2 O8W 76.1(2) . . ?
O12 Sr2 Sr2 167.28(12) . 2_667 ?
O8W Sr2 Sr2 38.3(2) 2_667 2_667 ?
O6W Sr2 Sr2 96.00(16) . 2_667 ?
O4W Sr2 Sr2 97.66(13) 2_667 2_667 ?
O7 Sr2 Sr2 109.70(12) . 2_667 ?
O11 Sr2 Sr2 110.36(11) . 2_667 ?
O8W Sr2 Sr2 34.9(2) . 2_667 ?
O9 Sr3 O10 77.63(16) . . ?
O9 Sr3 O8W 138.3(2) . . ?
O10 Sr3 O8W 73.4(3) . . ?
O9 Sr3 O6W 70.29(19) . 2_667 ?
O10 Sr3 O6W 135.4(2) . 2_667 ?
O8W Sr3 O6W 112.3(3) . 2_667 ?
O9 Sr3 O4W 70.56(18) . . ?
O10 Sr3 O4W 69.31(17) . . ?
O8W Sr3 O4W 71.5(3) . . ?
O6W Sr3 O4W 71.2(2) 2_667 . ?
O9 Sr3 O8 72.97(16) . . ?
O10 Sr3 O8 131.36(17) . . ?
O8W Sr3 O8 148.2(2) . . ?
O6W Sr3 O8 66.72(19) 2_667 . ?
O4W Sr3 O8 131.2(2) . . ?
O9 Sr3 O8W 141.6(2) . 2_667 ?
O10 Sr3 O8W 140.7(2) . 2_667 ?
O8W Sr3 O8W 71.5(3) . 2_667 ?
O6W Sr3 O8W 75.6(3) 2_667 2_667 ?
O4W Sr3 O8W 114.2(3) . 2_667 ?
O8 Sr3 O8W 77.9(2) . 2_667 ?
O9 Sr3 Sr3 160.58(13) . 2_667 ?
O10 Sr3 Sr3 109.58(13) . 2_667 ?
O8W Sr3 Sr3 37.9(2) . 2_667 ?
O6W Sr3 Sr3 93.41(16) 2_667 2_667 ?
O4W Sr3 Sr3 94.64(15) . 2_667 ?
O8 Sr3 Sr3 111.03(12) . 2_667 ?
O8W Sr3 Sr3 33.5(2) 2_667 2_667 ?
O1 C1 N1 126.6(6) . . ?
O1 C1 N2 124.3(6) . . ?
N1 C1 N2 109.0(5) . . ?
N3 C2 N1 113.9(6) . . ?
N3 C2 C3 103.7(5) . . ?
N1 C2 C3 102.9(5) . . ?
N3 C2 H2 111.9 . . ?
N1 C2 H2 111.9 . . ?
C3 C2 H2 111.9 . . ?
O13 C3 N2 113.5(14) . . ?
O13 C3 N4 107.0(13) . . ?
N2 C3 N4 113.0(5) . . ?
O13 C3 C2 115.8(11) . . ?
N2 C3 C2 103.8(5) . . ?
N4 C3 C2 103.5(6) . . ?
O7 C4 N4 126.0(6) . . ?
O7 C4 N3 124.8(6) . . ?
N4 C4 N3 109.2(6) . . ?
N2 C5 N5 113.5(6) . . ?
N2 C5 H5A 108.9 . . ?
N5 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
N5 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N7 113.0(5) . . ?
N4 C6 H6A 109.0 . . ?
N7 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
N7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7 N5 126.4(6) . . ?
O2 C7 N6 126.1(6) . . ?
N5 C7 N6 107.4(5) . . ?
N5 C8 N7 111.1(5) . . ?
N5 C8 C37 112.6(6) . . ?
N7 C8 C37 112.5(6) . . ?
N5 C8 C9 102.0(5) . . ?
N7 C8 C9 101.6(5) . . ?
C37 C8 C9 116.0(6) . . ?
N6 C9 N8 112.0(6) . . ?
N6 C9 C38 111.3(5) . . ?
N8 C9 C38 113.9(5) . . ?
N6 C9 C8 102.4(5) . . ?
N8 C9 C8 102.3(5) . . ?
C38 C9 C8 114.1(6) . . ?
O8 C10 N7 125.6(6) . . ?
O8 C10 N8 125.5(6) . . ?
N7 C10 N8 108.9(6) . . ?
N9 C11 N6 113.8(5) . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11B 108.8 . . ?
N6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N11 114.7(5) . . ?
N8 C12 H12A 108.6 . . ?
N11 C12 H12A 108.6 . . ?
N8 C12 H12B 108.6 . . ?
N11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N10 124.9(6) . . ?
O3 C13 N9 125.8(6) . . ?
N10 C13 N9 109.3(5) . . ?
N9 C14 N11 112.9(5) . . ?
N9 C14 C39 112.6(6) . . ?
N11 C14 C39 112.0(5) . . ?
N9 C14 C15 102.8(5) . . ?
N11 C14 C15 101.8(5) . . ?
C39 C14 C15 114.0(5) . . ?
N12 C15 N10 112.6(5) . . ?
N12 C15 C40 111.7(5) . . ?
N10 C15 C40 112.6(5) . . ?
N12 C15 C14 101.9(5) . . ?
N10 C15 C14 102.1(5) . . ?
C40 C15 C14 115.3(6) . . ?
O9 C16 N11 126.2(6) . . ?
O9 C16 N12 124.4(7) . . ?
N11 C16 N12 109.3(5) . . ?
N10 C17 N13 112.6(5) . . ?
N10 C17 H17A 109.1 . . ?
N13 C17 H17A 109.1 . . ?
N10 C17 H17B 109.1 . . ?
N13 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N15 C18 N12 113.6(5) . . ?
N15 C18 H18A 108.8 . . ?
N12 C18 H18A 108.8 . . ?
N15 C18 H18B 108.8 . . ?
N12 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 N14 126.0(6) . . ?
O4 C19 N13 125.5(6) . . ?
N14 C19 N13 108.4(5) . . ?
O15 C20 N13 106(2) . . ?
O15 C20 N15 113(2) . . ?
N13 C20 N15 114.0(6) . . ?
O15 C20 C21 116.8(19) . . ?
N13 C20 C21 104.3(5) . . ?
N15 C20 C21 102.4(5) . . ?
N16 C21 N14 114.6(5) . . ?
N16 C21 C20 104.7(5) . . ?
N14 C21 C20 102.9(5) . . ?
N16 C21 O14 107.4(11) . . ?
N14 C21 O14 106.0(11) . . ?
C20 C21 O14 121.8(12) . . ?
O10 C22 N16 125.5(6) . . ?
O10 C22 N15 126.2(6) . . ?
N16 C22 N15 108.2(5) . . ?
N17 C23 N14 113.4(5) . . ?
N17 C23 H23A 108.9 . . ?
N14 C23 H23A 108.9 . . ?
N17 C23 H23B 108.9 . . ?
N14 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N19 C24 N16 113.4(5) . . ?
N19 C24 H24A 108.9 . . ?
N16 C24 H24A 108.9 . . ?
N19 C24 H24B 108.9 . . ?
N16 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O5 C25 N18 125.8(7) . . ?
O5 C25 N17 125.0(6) . . ?
N18 C25 N17 109.2(6) . . ?
N19 C26 N17 111.2(5) . . ?
N19 C26 C41 112.7(6) . . ?
N17 C26 C41 110.7(6) . . ?
N19 C26 C27 103.5(5) . . ?
N17 C26 C27 101.0(5) . . ?
C41 C26 C27 117.0(6) . . ?
N18 C27 N20 113.0(6) . . ?
N18 C27 C42 111.4(6) . . ?
N20 C27 C42 111.9(6) . . ?
N18 C27 C26 104.1(5) . . ?
N20 C27 C26 101.9(5) . . ?
C42 C27 C26 113.9(6) . . ?
O11 C28 N20 126.5(6) . . ?
O11 C28 N19 124.8(6) . . ?
N20 C28 N19 108.6(6) . . ?
N21 C29 N18 114.8(6) . . ?
N21 C29 H29A 108.6 . . ?
N18 C29 H29A 108.6 . . ?
N21 C29 H29B 108.6 . . ?
N18 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
N20 C30 N23 113.5(6) . . ?
N20 C30 H30A 108.9 . . ?
N23 C30 H30A 108.9 . . ?
N20 C30 H30B 108.9 . . ?
N23 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
O6 C31 N22 126.4(8) . . ?
O6 C31 N21 124.0(7) . . ?
N22 C31 N21 109.5(6) . . ?
N23 C32 N21 111.6(5) . . ?
N23 C32 C43 112.0(6) . . ?
N21 C32 C43 112.1(6) . . ?
N23 C32 C33 102.3(5) . . ?
N21 C32 C33 102.4(5) . . ?
C43 C32 C33 115.7(6) . . ?
N24 C33 N22 114.0(5) . . ?
N24 C33 C44 110.4(6) . . ?
N22 C33 C44 112.5(6) . . ?
N24 C33 C32 102.4(5) . . ?
N22 C33 C32 103.4(5) . . ?
C44 C33 C32 113.6(6) . . ?
O12 C34 N24 127.1(7) . . ?
O12 C34 N23 126.1(6) . . ?
N24 C34 N23 106.8(6) . . ?
N22 C35 N1 113.4(6) . . ?
N22 C35 H35A 108.9 . . ?
N1 C35 H35A 108.9 . . ?
N22 C35 H35B 108.9 . . ?
N1 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N24 C36 N3 115.2(5) . . ?
N24 C36 H36A 108.5 . . ?
N3 C36 H36A 108.5 . . ?
N24 C36 H36B 108.5 . . ?
N3 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C9 C38 H38A 109.5 . . ?
C9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C9 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 . . ?
C15 C40 H40A 109.5 . . ?
C15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C15 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 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C33 C44 H44A 109.5 . . ?
C33 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C33 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C35 122.9(5) . . ?
C1 N1 C2 111.8(6) . . ?
C35 N1 C2 122.5(6) . . ?
C1 N2 C5 124.4(5) . . ?
C1 N2 C3 111.2(5) . . ?
C5 N2 C3 123.8(6) . . ?
C4 N3 C2 111.8(6) . . ?
C4 N3 C36 124.9(6) . . ?
C2 N3 C36 122.9(5) . . ?
C4 N4 C6 121.4(6) . . ?
C4 N4 C3 110.3(5) . . ?
C6 N4 C3 122.1(6) . . ?
C7 N5 C5 121.1(5) . . ?
C7 N5 C8 113.3(5) . . ?
C5 N5 C8 125.6(5) . . ?
C7 N6 C9 113.1(5) . . ?
C7 N6 C11 119.6(5) . . ?
C9 N6 C11 124.5(5) . . ?
C10 N7 C6 119.8(6) . . ?
C10 N7 C8 111.9(5) . . ?
C6 N7 C8 124.0(6) . . ?
C10 N8 C12 122.6(6) . . ?
C10 N8 C9 113.1(5) . . ?
C12 N8 C9 124.3(5) . . ?
C13 N9 C11 120.7(5) . . ?
C13 N9 C14 112.9(5) . . ?
C11 N9 C14 124.6(5) . . ?
C13 N10 C17 122.0(5) . . ?
C13 N10 C15 112.6(5) . . ?
C17 N10 C15 125.1(5) . . ?
C16 N11 C14 113.7(5) . . ?
C16 N11 C12 121.3(5) . . ?
C14 N11 C12 125.0(6) . . ?
C16 N12 C18 121.7(5) . . ?
C16 N12 C15 113.1(6) . . ?
C18 N12 C15 125.2(5) . . ?
C19 N13 C20 112.1(5) . . ?
C19 N13 C17 123.5(5) . . ?
C20 N13 C17 123.8(5) . . ?
C19 N14 C23 122.6(5) . . ?
C19 N14 C21 112.0(5) . . ?
C23 N14 C21 123.0(6) . . ?
C22 N15 C18 124.1(5) . . ?
C22 N15 C20 112.3(6) . . ?
C18 N15 C20 121.9(5) . . ?
C22 N16 C21 112.2(5) . . ?
C22 N16 C24 121.0(5) . . ?
C21 N16 C24 123.4(6) . . ?
C25 N17 C23 122.0(6) . . ?
C25 N17 C26 112.8(5) . . ?
C23 N17 C26 124.7(6) . . ?
C25 N18 C27 112.3(6) . . ?
C25 N18 C29 122.3(6) . . ?
C27 N18 C29 124.6(6) . . ?
C28 N19 C24 119.3(6) . . ?
C28 N19 C26 111.8(5) . . ?
C24 N19 C26 125.7(6) . . ?
C28 N20 C30 120.9(6) . . ?
C28 N20 C27 113.3(5) . . ?
C30 N20 C27 125.7(6) . . ?
C31 N21 C29 121.5(6) . . ?
C31 N21 C32 111.7(6) . . ?
C29 N21 C32 126.4(6) . . ?
C31 N22 C35 120.5(6) . . ?
C31 N22 C33 112.7(6) . . ?
C35 N22 C33 125.7(6) . . ?
C34 N23 C32 113.5(5) . . ?
C34 N23 C30 120.2(6) . . ?
C32 N23 C30 125.8(6) . . ?
C34 N24 C36 118.7(6) . . ?
C34 N24 C33 114.7(6) . . ?
C36 N24 C33 126.5(6) . . ?
C1 O1 Sr1 153.2(4) . . ?
C7 O2 Sr1 157.9(4) . . ?
C19 O4 Sr1 146.7(4) . 2_556 ?
C4 O7 Sr2 145.5(5) . . ?
C10 O8 Sr3 145.1(5) . . ?
C16 O9 Sr3 134.6(4) . . ?
C22 O10 Sr3 143.4(5) . . ?
C28 O11 Sr2 148.8(5) . . ?
C34 O12 Sr2 140.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         5.906
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.207

# 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 -0.073 0.427 0.000 635 198 ' '
2 0.211 0.258 0.752 88 33 ' '
3 0.111 0.262 0.389 7 0 ' '
4 0.349 0.760 0.497 56 25 ' '
5 0.651 0.240 0.503 56 19 ' '
6 0.788 0.742 0.248 88 31 ' '
7 0.889 0.738 0.611 7 1 ' '
_platon_squeeze_details          
;
;
