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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1476775'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C192 H96 Cd12 Na12 O96), O, 2(C4 H9 N O)'
_chemical_formula_sum            'C104 H66 Cd6 N2 Na6 O51'
_chemical_formula_weight         2971.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.4148(9)
_cell_length_b                   29.5574(15)
_cell_length_c                   16.3155(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2690(10)
_cell_angle_gamma                90.00
_cell_volume                     7746.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.425
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19460
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5352
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+28.0760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1234
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-N1 \\sim N1-C27
 with sigma of 0.02
 C28-C26 \\sim C26-C27
 with sigma of 0.02
3. Rigid bond restraints
 Cd2, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C27 \\sim O14 \\sim C26 \\sim N1 \\sim C25 \\sim C28: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O13(0.25) O14(0.5) N1(0.5) C26(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5)
6.a Riding coordinates:
 C25(H25A,H25B,H25C)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C20(H20), C12(H12), C19(H19), C14(H14), C8(H8), C21(H21),
 C3(H3), C7(H7), C22(H22), C13(H13)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd2 Cd 0.095611(17) 0.630631(10) 0.13057(2) 0.02088(12) Uani 1 d . . 1 . U .
Cd1 Cd 0.5000 0.632537(14) 0.2500 0.02229(13) Uani 1 d . . 2 S T P
O6 O 0.09089(19) 0.59639(10) 0.2496(2) 0.0327(7) Uani 1 d . . 1 . . .
O8 O 0.0609(2) 0.56956(12) 0.0327(3) 0.0452(9) Uani 1 d . . 1 . . .
O10 O -0.04112(19) 0.66197(11) 0.0841(2) 0.0359(8) Uani 1 d . . 1 . . .
O12 O 0.20589(19) 0.67296(11) 0.2215(2) 0.0328(7) Uani 1 d . . 1 . . .
O2 O 0.36700(18) 0.66394(11) 0.1769(2) 0.0334(7) Uani 1 d . . 1 . . .
O4 O 0.5561(2) 0.57734(15) 0.3656(3) 0.0589(12) Uani 1 d . . 1 . . .
O5 O 0.2137(2) 0.57013(13) 0.2782(3) 0.0553(11) Uani 1 d . . 1 . . .
O7 O 0.1863(2) 0.59499(11) 0.0733(2) 0.0396(8) Uani 1 d . . 1 . U .
O11 O -0.3799(2) 0.79523(12) -0.2361(3) 0.0437(9) Uani 1 d . . 1 . . .
O1 O 0.4519(2) 0.69354(15) 0.1334(3) 0.0636(13) Uani 1 d . . 1 . . .
O9 O 0.0259(2) 0.68179(13) 0.0095(2) 0.0446(9) Uani 1 d . . 1 . . .
C11 C 0.2096(3) 0.5032(2) 0.3989(4) 0.0532(16) Uani 1 d . . 1 . . .
H11 H 0.2555 0.5036 0.3895 0.064 Uiso 1 calc . . 1 R . .
O3 O 0.4272(2) 0.59182(13) 0.3274(3) 0.0496(10) Uani 1 d . . 1 . . .
C4 C 0.3303(3) 0.75673(18) 0.0169(4) 0.0433(13) Uani 1 d . . 1 . . .
H4 H 0.3844 0.7614 0.0284 0.052 Uiso 1 calc . . 1 R . .
C20 C -0.2484(3) 0.73994(17) -0.1047(3) 0.0367(11) Uani 1 d . . 1 . . .
H20 H -0.2983 0.7392 -0.1033 0.044 Uiso 1 calc . . 1 R . .
C12 C 0.2040(3) 0.47028(19) 0.4566(4) 0.0470(14) Uani 1 d . . 1 . . .
H12 H 0.2461 0.4489 0.4856 0.056 Uiso 1 calc . . 1 R . .
C19 C -0.1828(3) 0.71284(17) -0.0437(3) 0.0376(11) Uani 1 d . . 1 . . .
H19 H -0.1889 0.6941 -0.0016 0.045 Uiso 1 calc . . 1 R . .
C24 C -0.3107(3) 0.79872(15) -0.2319(3) 0.0290(10) Uani 1 d . . 1 . . .
C18 C -0.1083(3) 0.71338(16) -0.0449(3) 0.0330(10) Uani 1 d . . 1 . . .
C14 C 0.0750(3) 0.50120(17) 0.4281(4) 0.0403(12) Uani 1 d . . 1 . . .
H14 H 0.0292 0.5006 0.4376 0.048 Uiso 1 calc . . 1 R . .
C8 C 0.4309(3) 0.52751(19) 0.4571(4) 0.0499(15) Uani 1 d . . 1 . . .
H8 H 0.3843 0.5461 0.4286 0.060 Uiso 1 calc . . 1 R . .
C10 C 0.1478(3) 0.53542(16) 0.3554(3) 0.0342(11) Uani 1 d . . 1 . . .
C15 C 0.1364(3) 0.46928(16) 0.4708(3) 0.0336(11) Uani 1 d . . 1 . . .
C9 C 0.1524(3) 0.56989(16) 0.2907(3) 0.0338(11) Uani 1 d . . 1 . . .
C6 C 0.4959(3) 0.53374(18) 0.4387(4) 0.0411(13) Uani 1 d . . 1 . . .
C21 C -0.1009(3) 0.74086(19) -0.1077(4) 0.0445(13) Uani 1 d . . 1 . . .
H21 H -0.0511 0.7412 -0.1094 0.053 Uiso 1 calc . . 1 R . .
C3 C 0.2325(3) 0.71572(18) 0.0451(4) 0.0444(13) Uani 1 d . . 1 . . .
H3 H 0.2208 0.6927 0.0757 0.053 Uiso 1 calc . . 1 R . .
C2 C 0.3140(3) 0.72205(17) 0.0626(3) 0.0360(11) Uani 1 d . . 1 . . .
C7 C 0.5651(3) 0.5059(2) 0.4827(4) 0.0491(15) Uani 1 d . . 1 . . .
H7 H 0.6094 0.5099 0.4712 0.059 Uiso 1 calc . . 1 R . .
C23 C -0.2406(3) 0.76793(16) -0.1672(3) 0.0307(10) Uani 1 d . . 1 . . .
C22 C -0.1657(3) 0.76811(18) -0.1686(4) 0.0413(12) Uani 1 d . . 1 . . .
H22 H -0.1593 0.7867 -0.2107 0.050 Uiso 1 calc . . 1 R . .
C1 C 0.3824(3) 0.69154(17) 0.1287(3) 0.0346(11) Uani 1 d . . 1 . . .
C13 C 0.0803(3) 0.53405(17) 0.3715(4) 0.0398(12) Uani 1 d . . 1 . . .
H13 H 0.0383 0.5555 0.3437 0.048 Uiso 1 calc . . 1 R . .
C17 C -0.0367(3) 0.68374(15) 0.0211(3) 0.0312(10) Uani 1 d . . 1 . . .
C16 C 0.1281(3) 0.56759(16) 0.0305(3) 0.0318(10) Uani 1 d . . 1 . . .
C5 C 0.4922(3) 0.57014(18) 0.3725(4) 0.0418(13) Uani 1 d . . 1 . . .
Na1 Na 0.29578(10) 0.61398(6) 0.22518(13) 0.0350(4) Uani 1 d . . 1 . . .
Na2 Na 0.0000 0.65814(9) 0.2500 0.0365(6) Uani 1 d . . 2 S T P
O13 O 0.0000 0.6402(5) -0.2500 0.106(6) Uani 0.50 d . . 2 S T P
O14 O 0.3366(11) 0.5750(5) 0.6265(10) 0.136(4) Uani 0.50 d . . 1 . U .
N1 N 0.2296(14) 0.5608(5) 0.6456(10) 0.120(4) Uani 0.50 d . . 1 D U .
C26 C 0.3031(18) 0.5510(6) 0.6616(14) 0.119(4) Uani 0.50 d . . 1 D U .
C25 C 0.3244(16) 0.5067(6) 0.7052(13) 0.131(4) Uani 0.50 d . . 1 . U .
H25A H 0.2939 0.4840 0.6589 0.196 Uiso 0.50 d . . 1 R . .
H25B H 0.3097 0.5055 0.7541 0.196 Uiso 0.50 d . . 1 R . .
H25C H 0.3830 0.5013 0.7316 0.196 Uiso 0.50 d . . 1 R . .
C28 C 0.1900(14) 0.5978(6) 0.5977(13) 0.130(4) Uani 0.50 d . . 1 D U .
H28A H 0.1821 0.6182 0.6384 0.195 Uiso 0.50 calc . . 1 GR . .
H28B H 0.1368 0.5894 0.5462 0.195 Uiso 0.50 calc . . 1 GR . .
H28C H 0.2225 0.6124 0.5740 0.195 Uiso 0.50 calc . . 1 GR . .
C27 C 0.1934(13) 0.5325(7) 0.6836(14) 0.130(4) Uani 0.50 d . . 1 D U .
H27A H 0.1601 0.5101 0.6381 0.195 Uiso 0.50 calc . . 1 GR . .
H27B H 0.1588 0.5501 0.7005 0.195 Uiso 0.50 calc . . 1 GR . .
H27C H 0.2362 0.5179 0.7386 0.195 Uiso 0.50 calc . . 1 GR . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O6 2.229(3) . ?
Cd2 O8 2.284(3) . ?
Cd2 O10 2.430(3) . ?
Cd2 O12 2.224(3) . ?
Cd2 O7 2.509(3) . ?
Cd2 O9 2.314(3) . ?
Cd2 C17 2.708(4) . ?
Cd2 C16 2.729(4) . ?
Cd2 Na1 3.2632(17) . ?
Cd2 Na2 3.3035(7) . ?
Cd1 O2 2.329(3) . ?
Cd1 O2 2.329(3) 2_655 ?
Cd1 O4 2.320(4) . ?
Cd1 O4 2.320(4) 2_655 ?
Cd1 O1 2.451(4) . ?
Cd1 O1 2.451(4) 2_655 ?
Cd1 O3 2.549(4) 2_655 ?
Cd1 O3 2.549(4) . ?
Cd1 C1 2.731(5) 2_655 ?
Cd1 C1 2.731(4) . ?
Cd1 Na1 3.6219(17) . ?
Cd1 Na1 3.6219(17) 2_655 ?
O6 C9 1.266(5) . ?
O6 Na2 2.479(4) . ?
O8 C16 1.257(6) . ?
O10 C17 1.247(5) . ?
O10 Na2 2.431(3) . ?
O12 C24 1.265(5) 8_566 ?
O12 Na1 2.385(4) . ?
O2 C1 1.258(5) . ?
O2 Na1 2.352(3) . ?
O4 C5 1.252(6) . ?
O5 C9 1.241(6) . ?
O5 Na1 2.448(4) . ?
O7 C16 1.249(5) . ?
O7 Na1 2.374(4) . ?
O11 C24 1.246(5) . ?
O11 Na2 2.520(3) 7_465 ?
O1 C1 1.247(6) . ?
O9 C17 1.258(5) . ?
C11 C12 1.393(7) . ?
C11 C10 1.383(7) . ?
O3 C5 1.235(6) . ?
O3 Na1 2.262(4) . ?
C4 C3 1.371(7) 7_565 ?
C4 C2 1.383(7) . ?
C20 C19 1.384(6) . ?
C20 C23 1.374(6) . ?
C12 C15 1.372(7) . ?
C19 C18 1.381(6) . ?
C24 O12 1.265(5) 8_465 ?
C24 C23 1.509(6) . ?
C18 C21 1.366(7) . ?
C18 C17 1.510(6) . ?
C14 C15 1.373(6) . ?
C14 C13 1.375(7) . ?
C8 C6 1.381(7) . ?
C8 C7 1.368(7) 5_666 ?
C10 C9 1.499(6) . ?
C10 C13 1.391(6) . ?
C15 C16 1.519(6) 6_566 ?
C6 C7 1.387(7) . ?
C6 C5 1.503(6) . ?
C21 C22 1.379(6) . ?
C3 C4 1.371(7) 7_565 ?
C3 C2 1.396(7) . ?
C2 C1 1.495(6) . ?
C7 C8 1.368(7) 5_666 ?
C23 C22 1.390(6) . ?
C16 C15 1.519(6) 6_565 ?
Na2 Cd2 3.3035(7) 2 ?
Na2 O6 2.479(4) 2 ?
Na2 O10 2.431(3) 2 ?
Na2 O11 2.520(4) 7_465 ?
Na2 O11 2.520(4) 8_566 ?
O14 C26 1.25(2) . ?
N1 C26 1.28(3) . ?
N1 C28 1.335(18) . ?
N1 C27 1.390(19) . ?
C26 C25 1.45(2) . ?

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
O6 Cd2 O8 97.67(13) . . ?
O6 Cd2 O10 88.24(11) . . ?
O6 Cd2 O7 116.76(12) . . ?
O6 Cd2 O9 143.00(12) . . ?
O6 Cd2 C17 115.59(13) . . ?
O6 Cd2 C16 108.93(13) . . ?
O6 Cd2 Na1 92.04(9) . . ?
O6 Cd2 Na2 48.61(9) . . ?
O8 Cd2 O10 100.94(12) . . ?
O8 Cd2 O7 54.40(11) . . ?
O8 Cd2 O9 94.07(14) . . ?
O8 Cd2 C17 98.22(14) . . ?
O8 Cd2 C16 27.23(13) . . ?
O8 Cd2 Na1 94.41(9) . . ?
O8 Cd2 Na2 123.99(9) . . ?
O10 Cd2 O7 145.12(11) . . ?
O10 Cd2 C17 27.42(12) . . ?
O10 Cd2 C16 124.75(13) . . ?
O10 Cd2 Na1 164.47(9) . . ?
O10 Cd2 Na2 47.21(8) . . ?
O12 Cd2 O6 94.92(11) . . ?
O12 Cd2 O8 139.76(12) . . ?
O12 Cd2 O10 117.55(12) . . ?
O12 Cd2 O7 85.87(11) . . ?
O12 Cd2 O9 98.41(13) . . ?
O12 Cd2 C17 110.34(13) . . ?
O12 Cd2 C16 112.81(13) . . ?
O12 Cd2 Na1 46.95(9) . . ?
O12 Cd2 Na2 92.51(8) . . ?
O7 Cd2 C17 123.09(13) . . ?
O7 Cd2 C16 27.18(12) . . ?
O7 Cd2 Na1 46.31(8) . . ?
O7 Cd2 Na2 165.14(9) . . ?
O9 Cd2 O10 55.03(11) . . ?
O9 Cd2 O7 98.57(12) . . ?
O9 Cd2 C17 27.61(12) . . ?
O9 Cd2 C16 97.35(14) . . ?
O9 Cd2 Na1 121.94(9) . . ?
O9 Cd2 Na2 96.28(9) . . ?
C17 Cd2 C16 113.01(14) . . ?
C17 Cd2 Na1 147.49(10) . . ?
C17 Cd2 Na2 71.28(10) . . ?
C16 Cd2 Na1 69.68(10) . . ?
C16 Cd2 Na2 148.95(11) . . ?
Na1 Cd2 Na2 124.24(4) . . ?
O2 Cd1 O2 133.04(16) 2_655 . ?
O2 Cd1 O1 54.50(11) . . ?
O2 Cd1 O1 54.50(11) 2_655 2_655 ?
O2 Cd1 O1 89.69(12) 2_655 . ?
O2 Cd1 O1 89.69(12) . 2_655 ?
O2 Cd1 O3 127.65(11) . 2_655 ?
O2 Cd1 O3 76.43(11) . . ?
O2 Cd1 O3 127.65(11) 2_655 . ?
O2 Cd1 O3 76.43(11) 2_655 2_655 ?
O2 Cd1 C1 27.34(12) 2_655 2_655 ?
O2 Cd1 C1 27.34(12) . . ?
O2 Cd1 C1 112.29(13) . 2_655 ?
O2 Cd1 C1 112.29(13) 2_655 . ?
O2 Cd1 Na1 153.12(8) . 2_655 ?
O2 Cd1 Na1 39.53(8) . . ?
O2 Cd1 Na1 153.12(8) 2_655 . ?
O2 Cd1 Na1 39.53(8) 2_655 2_655 ?
O4 Cd1 O2 85.73(12) 2_655 . ?
O4 Cd1 O2 129.42(12) 2_655 2_655 ?
O4 Cd1 O2 129.42(12) . . ?
O4 Cd1 O2 85.73(12) . 2_655 ?
O4 Cd1 O4 90.6(2) 2_655 . ?
O4 Cd1 O1 175.41(13) . . ?
O4 Cd1 O1 92.17(18) . 2_655 ?
O4 Cd1 O1 92.17(18) 2_655 . ?
O4 Cd1 O1 175.41(13) 2_655 2_655 ?
O4 Cd1 O3 86.44(15) 2_655 . ?
O4 Cd1 O3 86.44(15) . 2_655 ?
O4 Cd1 O3 52.98(12) . . ?
O4 Cd1 O3 52.98(12) 2_655 2_655 ?
O4 Cd1 C1 88.85(16) 2_655 . ?
O4 Cd1 C1 156.69(14) 2_655 2_655 ?
O4 Cd1 C1 156.69(14) . . ?
O4 Cd1 C1 88.85(16) . 2_655 ?
O4 Cd1 Na1 90.54(9) 2_655 2_655 ?
O4 Cd1 Na1 77.15(10) 2_655 . ?
O4 Cd1 Na1 77.15(10) . 2_655 ?
O4 Cd1 Na1 90.54(9) . . ?
O1 Cd1 O1 85.3(2) 2_655 . ?
O1 Cd1 O3 130.84(11) 2_655 2_655 ?
O1 Cd1 O3 92.33(14) . 2_655 ?
O1 Cd1 O3 92.33(14) 2_655 . ?
O1 Cd1 O3 130.84(11) . . ?
O1 Cd1 C1 27.15(12) . . ?
O1 Cd1 C1 27.15(12) 2_655 2_655 ?
O1 Cd1 C1 87.15(16) 2_655 . ?
O1 Cd1 C1 87.15(16) . 2_655 ?
O1 Cd1 Na1 99.17(9) . 2_655 ?
O1 Cd1 Na1 99.17(9) 2_655 . ?
O1 Cd1 Na1 93.63(8) 2_655 2_655 ?
O1 Cd1 Na1 93.63(8) . . ?
O3 Cd1 O3 123.64(18) 2_655 . ?
O3 Cd1 C1 111.45(14) . 2_655 ?
O3 Cd1 C1 103.74(12) . . ?
O3 Cd1 C1 111.45(14) 2_655 . ?
O3 Cd1 C1 103.74(12) 2_655 2_655 ?
O3 Cd1 Na1 129.95(8) 2_655 . ?
O3 Cd1 Na1 38.26(8) 2_655 2_655 ?
O3 Cd1 Na1 129.95(8) . 2_655 ?
O3 Cd1 Na1 38.26(8) . . ?
C1 Cd1 C1 100.6(2) 2_655 . ?
C1 Cd1 Na1 66.64(10) . . ?
C1 Cd1 Na1 126.16(10) . 2_655 ?
C1 Cd1 Na1 126.16(10) 2_655 . ?
C1 Cd1 Na1 66.64(10) 2_655 2_655 ?
Na1 Cd1 Na1 162.58(6) . 2_655 ?
Cd2 O6 Na2 88.96(10) . . ?
C9 O6 Cd2 109.6(3) . . ?
C9 O6 Na2 152.2(3) . . ?
C16 O8 Cd2 96.5(3) . . ?
Cd2 O10 Na2 85.61(10) . . ?
C17 O10 Cd2 88.8(3) . . ?
C17 O10 Na2 146.1(3) . . ?
Cd2 O12 Na1 90.09(11) . . ?
C24 O12 Cd2 111.3(3) 8_566 . ?
C24 O12 Na1 146.9(3) 8_566 . ?
Cd1 O2 Na1 101.39(12) . . ?
C1 O2 Cd1 94.4(3) . . ?
C1 O2 Na1 161.7(3) . . ?
C5 O4 Cd1 97.4(3) . . ?
C9 O5 Na1 146.0(3) . . ?
C16 O7 Cd2 86.3(3) . . ?
C16 O7 Na1 142.7(3) . . ?
Na1 O7 Cd2 83.82(11) . . ?
C24 O11 Na2 142.0(3) . 7_465 ?
C1 O1 Cd1 89.0(3) . . ?
C17 O9 Cd2 93.9(3) . . ?
C10 C11 C12 120.9(5) . . ?
C5 O3 Cd1 87.0(3) . . ?
C5 O3 Na1 165.0(4) . . ?
Na1 O3 Cd1 97.50(13) . . ?
C3 C4 C2 120.7(4) 7_565 . ?
C23 C20 C19 120.8(4) . . ?
C15 C12 C11 120.1(4) . . ?
C18 C19 C20 120.4(4) . . ?
O12 C24 C23 116.3(4) 8_465 . ?
O11 C24 O12 124.2(4) . 8_465 ?
O11 C24 C23 119.4(4) . . ?
C19 C18 C17 120.7(4) . . ?
C21 C18 C19 118.8(4) . . ?
C21 C18 C17 120.4(4) . . ?
C15 C14 C13 121.0(4) . . ?
C7 C8 C6 120.3(5) 5_666 . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 C13 118.0(4) . . ?
C13 C10 C9 121.1(4) . . ?
C12 C15 C16 120.5(4) . 6_566 ?
C14 C15 C12 119.3(4) . . ?
C14 C15 C16 120.2(4) . 6_566 ?
O6 C9 C10 116.6(4) . . ?
O5 C9 O6 124.1(4) . . ?
O5 C9 C10 119.3(4) . . ?
C8 C6 C7 118.8(4) . . ?
C8 C6 C5 120.9(4) . . ?
C7 C6 C5 120.3(4) . . ?
C18 C21 C22 121.2(4) . . ?
C4 C3 C2 120.4(4) 7_565 . ?
C4 C2 C3 118.9(4) . . ?
C4 C2 C1 120.5(4) . . ?
C3 C2 C1 120.6(4) . . ?
C8 C7 C6 120.9(5) 5_666 . ?
C20 C23 C24 121.2(4) . . ?
C20 C23 C22 118.6(4) . . ?
C22 C23 C24 120.2(4) . . ?
C21 C22 C23 120.2(4) . . ?
O2 C1 Cd1 58.3(2) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 Cd1 63.8(3) . . ?
O1 C1 O2 122.1(4) . . ?
O1 C1 C2 119.6(4) . . ?
C2 C1 Cd1 176.4(3) . . ?
C14 C13 C10 120.7(4) . . ?
O10 C17 Cd2 63.8(2) . . ?
O10 C17 O9 122.3(4) . . ?
O10 C17 C18 120.0(4) . . ?
O9 C17 Cd2 58.5(2) . . ?
O9 C17 C18 117.7(4) . . ?
C18 C17 Cd2 176.0(3) . . ?
O8 C16 Cd2 56.3(2) . . ?
O8 C16 C15 117.5(4) . 6_565 ?
O7 C16 Cd2 66.6(2) . . ?
O7 C16 O8 122.8(4) . . ?
O7 C16 C15 119.7(4) . 6_565 ?
C15 C16 Cd2 173.7(3) 6_565 . ?
O4 C5 C6 118.1(4) . . ?
O3 C5 O4 122.6(4) . . ?
O3 C5 C6 119.3(4) . . ?
Cd2 Na1 Cd1 154.29(6) . . ?
O12 Na1 Cd2 42.96(7) . . ?
O12 Na1 Cd1 124.21(9) . . ?
O12 Na1 O5 81.65(13) . . ?
O2 Na1 Cd2 115.65(9) . . ?
O2 Na1 Cd1 39.08(8) . . ?
O2 Na1 O12 91.53(12) . . ?
O2 Na1 O5 173.05(15) . . ?
O2 Na1 O7 97.31(13) . . ?
O5 Na1 Cd2 59.82(9) . . ?
O5 Na1 Cd1 145.83(11) . . ?
O7 Na1 Cd2 49.86(8) . . ?
O7 Na1 Cd1 117.26(10) . . ?
O7 Na1 O12 85.52(12) . . ?
O7 Na1 O5 83.55(14) . . ?
O3 Na1 Cd2 161.09(12) . . ?
O3 Na1 Cd1 44.24(9) . . ?
O3 Na1 O12 135.18(16) . . ?
O3 Na1 O2 81.83(12) . . ?
O3 Na1 O5 102.05(14) . . ?
O3 Na1 O7 139.22(16) . . ?
Cd2 Na2 Cd2 151.50(9) 2 . ?
O6 Na2 Cd2 42.44(7) . . ?
O6 Na2 Cd2 42.44(7) 2 2 ?
O6 Na2 Cd2 112.05(10) . 2 ?
O6 Na2 Cd2 112.05(10) 2 . ?
O6 Na2 O6 85.14(16) 2 . ?
O6 Na2 O11 165.11(14) 2 8_566 ?
O6 Na2 O11 80.73(11) 2 7_465 ?
O6 Na2 O11 165.11(14) . 7_465 ?
O6 Na2 O11 80.73(11) . 8_566 ?
O10 Na2 Cd2 134.64(8) 2 . ?
O10 Na2 Cd2 47.18(7) 2 2 ?
O10 Na2 Cd2 134.64(8) . 2 ?
O10 Na2 Cd2 47.18(7) . . ?
O10 Na2 O6 101.19(12) . 2 ?
O10 Na2 O6 82.80(11) 2 2 ?
O10 Na2 O6 101.19(12) 2 . ?
O10 Na2 O6 82.80(11) . . ?
O10 Na2 O10 174.7(2) 2 . ?
O10 Na2 O11 81.74(12) 2 7_465 ?
O10 Na2 O11 95.32(12) . 7_465 ?
O10 Na2 O11 81.74(12) . 8_566 ?
O10 Na2 O11 95.32(12) 2 8_566 ?
O11 Na2 Cd2 141.17(9) 8_566 2 ?
O11 Na2 Cd2 59.35(8) 7_465 2 ?
O11 Na2 Cd2 141.17(9) 7_465 . ?
O11 Na2 Cd2 59.35(8) 8_566 . ?
O11 Na2 O11 113.70(19) 8_566 7_465 ?
C26 N1 C28 121.7(16) . . ?
C26 N1 C27 117.6(15) . . ?
C28 N1 C27 121(2) . . ?
O14 C26 N1 119.2(18) . . ?
O14 C26 C25 132(3) . . ?
N1 C26 C25 108(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 -0.001 0.153 -0.250 529 89 ' '
2 0.501 0.347 0.250 528 89 ' '
3 0.499 0.653 -0.250 529 89 ' '
4 0.001 0.847 0.250 528 89 ' '
5 1.000 0.450 0.250 18 1 ' '
6 0.500 0.950 0.250 18 1 ' '
7 0.500 0.050 0.750 18 1 ' '
8 0.000 0.550 0.750 18 1 ' '
_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_a
_database_code_depnum_ccdc_archive 'CCDC 1476776'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C192 H96 Cd12 K4 Na8 O96), 3(O)'
_chemical_formula_sum            'C96 H48 Cd6 K2 Na4 O51'
_chemical_formula_weight         2861.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.9895(13)
_cell_length_b                   28.481(2)
_cell_length_c                   16.9587(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.896(2)
_cell_angle_gamma                90.00
_cell_volume                     7951.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.822
_cell_measurement_theta_min      3.002
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.161
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47967
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4836
_reflns_number_total             6953
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0881P)²+44.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1707
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Cd2, O11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O3W(0.25) O2W(0.25) O1W(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C3(H3), C5(H5), C4(H4), C13(H13), C20(H20), C12(H12), C11(H11),
 C6(H6), C14(H14), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.40033(2) 0.630520(15) 0.37225(3) 0.03079(17) Uani 1 d . . 1 . . .
Cd2 Cd 0.0000 0.63247(2) 0.2500 0.03520(19) Uani 1 d . . 2 S TU P
K1 K 0.5000 0.66301(8) 0.2500 0.0464(5) Uani 1 d . . 2 S T P
Na1 Na 0.20235(14) 0.60864(11) 0.28182(19) 0.0547(7) Uani 1 d . . 1 . . .
O7 O 0.4384(3) 0.43126(19) -0.0260(4) 0.0599(14) Uani 1 d . . 1 . . .
O5 O 0.4059(3) 0.59183(16) 0.2623(3) 0.0459(11) Uani 1 d . . 1 . . .
O6 O 0.2883(4) 0.5626(2) 0.2320(4) 0.0789(18) Uani 1 d . . 1 . . .
O2 O 0.2879(3) 0.67119(16) 0.2804(3) 0.0449(11) Uani 1 d . . 1 . . .
O3 O 0.0340(3) 0.83807(17) -0.0770(3) 0.0485(12) Uani 1 d . . 1 . . .
O4 O -0.0343(3) 0.81429(18) -0.0111(3) 0.0556(13) Uani 1 d . . 1 . . .
O8 O 0.3156(3) 0.40475(17) -0.0704(3) 0.0536(13) Uani 1 d . . 1 . . .
O1 O 0.3684(3) 0.70583(19) 0.2397(4) 0.0624(14) Uani 1 d . . 1 . . .
O10 O -0.1306(3) 0.66346(16) 0.1764(3) 0.0447(11) Uani 1 d . . 1 . . .
O12 O -0.0528(4) 0.5754(2) 0.1360(4) 0.0826(19) Uani 1 d . . 1 . . .
O9 O -0.0500(3) 0.6957(2) 0.1345(4) 0.0691(16) Uani 1 d . . 1 . . .
C9 C 0.3469(5) 0.5640(3) 0.2210(5) 0.0477(17) Uani 1 d . . 1 . . .
C19 C -0.1728(4) 0.7575(3) 0.0162(5) 0.0501(18) Uani 1 d . . 1 . . .
H19 H -0.1193 0.7628 0.0271 0.060 Uiso 1 calc . . 1 R . .
C1 C 0.3015(4) 0.6997(2) 0.2333(5) 0.0420(16) Uani 1 d . . 1 . . .
C10 C 0.3523(4) 0.5301(2) 0.1546(5) 0.0460(17) Uani 1 d . . 1 . . .
C18 C -0.1861(4) 0.7224(2) 0.0625(4) 0.0416(16) Uani 1 d . . 1 . . .
C3 C 0.2352(4) 0.7565(3) 0.1023(5) 0.0542(19) Uani 1 d . . 1 . . .
H3 H 0.2838 0.7566 0.0991 0.065 Uiso 1 calc . . 1 R . .
C16 C 0.3731(4) 0.4325(2) -0.0250(4) 0.0438(16) Uani 1 d . . 1 . . .
C5 C 0.1580(4) 0.7281(3) 0.1680(5) 0.0534(19) Uani 1 d . . 1 . . .
H5 H 0.1529 0.7084 0.2100 0.064 Uiso 1 calc . . 1 R . .
C8 C 0.0278(4) 0.8135(2) -0.0187(5) 0.0449(16) Uani 1 d . . 1 . . .
C7 C 0.0988(4) 0.7835(2) 0.0450(4) 0.0435(16) Uani 1 d . . 1 . . .
O11 O 0.0734(4) 0.5898(2) 0.1772(4) 0.0799(18) Uani 1 d . . 1 . U .
C4 C 0.1699(4) 0.7835(3) 0.0425(5) 0.055(2) Uani 1 d . . 1 . . .
H4 H 0.1743 0.8024 -0.0010 0.066 Uiso 1 calc . . 1 R . .
C13 C 0.2946(5) 0.4962(3) 0.1115(5) 0.060(2) Uani 1 d . . 1 . . .
H13 H 0.2500 0.4940 0.1220 0.072 Uiso 1 calc . . 1 R . .
C20 C -0.2650(4) 0.7150(3) 0.0456(5) 0.0517(19) Uani 1 d . . 1 . . .
H20 H -0.2755 0.6909 0.0769 0.062 Uiso 1 calc . . 1 R . .
C12 C 0.4204(5) 0.5023(3) 0.0762(5) 0.0542(19) Uani 1 d . . 1 . . .
H12 H 0.4639 0.5050 0.0639 0.065 Uiso 1 calc . . 1 R . .
C11 C 0.4146(5) 0.5340(3) 0.1363(5) 0.0534(19) Uani 1 d . . 1 . . .
H11 H 0.4539 0.5581 0.1642 0.064 Uiso 1 calc . . 1 R . .
C2 C 0.2301(4) 0.7292(2) 0.1667(5) 0.0418(16) Uani 1 d . . 1 . . .
C15 C 0.3635(4) 0.4675(2) 0.0353(5) 0.0437(16) Uani 1 d . . 1 . . .
C17 C -0.1181(4) 0.6919(2) 0.1291(5) 0.0450(17) Uani 1 d . . 1 . . .
C6 C 0.0933(4) 0.7556(3) 0.1084(5) 0.054(2) Uani 1 d . . 1 . . .
H6 H 0.0445 0.7553 0.1109 0.065 Uiso 1 calc . . 1 R . .
C14 C 0.3006(5) 0.4651(3) 0.0530(6) 0.060(2) Uani 1 d . . 1 . . .
H14 H 0.2604 0.4414 0.0244 0.072 Uiso 1 calc . . 1 R . .
C22 C 0.0052(5) 0.5328(3) 0.0628(5) 0.057(2) Uani 1 d . . 1 . . .
C23 C -0.0661(5) 0.5071(3) 0.0113(5) 0.064(2) Uani 1 d . . 1 . . .
H23 H -0.1115 0.5120 0.0194 0.077 Uiso 1 calc . . 1 R . .
C24 C 0.0704(5) 0.5248(3) 0.0503(6) 0.069(2) Uani 1 d . . 1 . . .
H24 H 0.1193 0.5420 0.0854 0.083 Uiso 1 calc . . 1 R . .
C21 C 0.0096(5) 0.5686(3) 0.1304(6) 0.062(2) Uani 1 d . . 1 . . .
O3W O 0.0000 0.8562(6) 0.2500 0.091(6) Uani 0.50 d . . 2 S TU P
O2W O -0.1089(18) 0.6595(10) -0.1286(15) 0.094(8) Uani 0.25 d . . 1 . U .
O1W O 0.173(2) 0.4960(12) 0.318(2) 0.117(10) Uani 0.25 d . . 1 . U .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 K1 3.5564(8) . ?
Cd1 Na1 3.336(3) . ?
Cd1 O7 2.314(5) 6_566 ?
Cd1 O5 2.213(4) . ?
Cd1 O2 2.239(4) . ?
Cd1 O3 2.409(4) 8_566 ?
Cd1 O4 2.340(4) 8_566 ?
Cd1 O8 2.472(5) 6_566 ?
Cd1 C16 2.724(7) 6_566 ?
Cd1 C8 2.712(6) 8_566 ?
Cd2 Na1 3.668(2) 2 ?
Cd2 Na1 3.667(2) . ?
Cd2 O10 2.325(4) 2 ?
Cd2 O10 2.325(4) . ?
Cd2 O12 2.336(6) 2 ?
Cd2 O12 2.336(6) . ?
Cd2 O9 2.475(5) 2 ?
Cd2 O9 2.475(5) . ?
Cd2 O11 2.581(5) . ?
Cd2 O11 2.581(5) 2 ?
Cd2 C17 2.740(7) 2 ?
Cd2 C17 2.740(7) . ?
K1 Cd1 3.5564(8) 2_655 ?
K1 O5 2.778(5) 2_655 ?
K1 O5 2.778(5) . ?
K1 O3 2.672(4) 8_566 ?
K1 O3 2.672(4) 7_565 ?
K1 O1 2.707(5) 2_655 ?
K1 O1 2.707(5) . ?
Na1 O6 2.544(6) . ?
Na1 O2 2.419(6) . ?
Na1 O8 2.383(6) 6_566 ?
Na1 O10 2.400(5) 2 ?
Na1 O11 2.258(7) . ?
O7 Cd1 2.314(5) 6_565 ?
O7 C16 1.249(8) . ?
O5 C9 1.261(8) . ?
O6 C9 1.218(9) . ?
O2 C1 1.252(8) . ?
O3 Cd1 2.409(4) 8_465 ?
O3 K1 2.672(4) 7_565 ?
O3 C8 1.262(8) . ?
O4 Cd1 2.340(4) 8_465 ?
O4 C8 1.248(8) . ?
O8 Cd1 2.472(5) 6_565 ?
O8 Na1 2.383(6) 6_565 ?
O8 C16 1.254(8) . ?
O1 C1 1.232(8) . ?
O10 Na1 2.400(5) 2 ?
O10 C17 1.242(8) . ?
O12 C21 1.251(10) . ?
O9 C17 1.254(8) . ?
C9 C10 1.524(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(9) . ?
C19 C20 1.369(9) 7_465 ?
C1 C2 1.516(9) . ?
C10 C13 1.368(10) . ?
C10 C11 1.369(10) . ?
C18 C20 1.393(9) . ?
C18 C17 1.499(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(9) . ?
C3 C2 1.384(9) . ?
C16 Cd1 2.724(7) 6_565 ?
C16 C15 1.503(9) . ?
C5 H5 0.9500 . ?
C5 C2 1.379(9) . ?
C5 C6 1.380(9) . ?
C8 Cd1 2.712(6) 8_465 ?
C8 C7 1.506(9) . ?
C7 C4 1.371(9) . ?
C7 C6 1.381(9) . ?
O11 C21 1.226(9) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.376(10) . ?
C20 C19 1.369(9) 7_465 ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.405(10) . ?
C12 C15 1.373(10) . ?
C11 H11 0.9500 . ?
C15 C14 1.370(10) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C22 C23 1.397(11) . ?
C22 C24 1.375(11) . ?
C22 C21 1.504(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.358(11) 5_565 ?
C24 C23 1.358(11) 5_565 ?
C24 H24 0.9500 . ?

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
Na1 Cd1 K1 125.87(5) . . ?
O7 Cd1 K1 125.00(13) 6_566 . ?
O7 Cd1 Na1 93.57(14) 6_566 . ?
O7 Cd1 O3 97.70(18) 6_566 8_566 ?
O7 Cd1 O4 92.5(2) 6_566 8_566 ?
O7 Cd1 O8 54.54(16) 6_566 6_566 ?
O7 Cd1 C16 27.16(18) 6_566 6_566 ?
O7 Cd1 C8 95.6(2) 6_566 8_566 ?
O5 Cd1 K1 51.36(13) . . ?
O5 Cd1 Na1 92.05(13) . . ?
O5 Cd1 O7 96.98(18) . 6_566 ?
O5 Cd1 O2 95.77(17) . . ?
O5 Cd1 O3 90.11(16) . 8_566 ?
O5 Cd1 O4 144.93(17) . 8_566 ?
O5 Cd1 O8 116.32(17) . 6_566 ?
O5 Cd1 C16 108.35(19) . 6_566 ?
O5 Cd1 C8 117.8(2) . 8_566 ?
O2 Cd1 K1 93.42(12) . . ?
O2 Cd1 Na1 46.47(13) . . ?
O2 Cd1 O7 138.38(18) . 6_566 ?
O2 Cd1 O3 121.73(17) . 8_566 ?
O2 Cd1 O4 99.26(18) . 8_566 ?
O2 Cd1 O8 84.37(16) . 6_566 ?
O2 Cd1 C16 111.5(2) . 6_566 ?
O2 Cd1 C8 112.8(2) . 8_566 ?
O3 Cd1 K1 48.69(11) 8_566 . ?
O3 Cd1 Na1 168.18(13) 8_566 . ?
O3 Cd1 O8 141.90(16) 8_566 6_566 ?
O3 Cd1 C16 121.19(19) 8_566 6_566 ?
O3 Cd1 C8 27.74(18) 8_566 8_566 ?
O4 Cd1 K1 96.06(13) 8_566 . ?
O4 Cd1 Na1 121.04(13) 8_566 . ?
O4 Cd1 O3 55.09(15) 8_566 8_566 ?
O4 Cd1 O8 96.63(17) 8_566 6_566 ?
O4 Cd1 C16 95.3(2) 8_566 6_566 ?
O4 Cd1 C8 27.36(18) 8_566 8_566 ?
O8 Cd1 K1 167.31(12) 6_566 . ?
O8 Cd1 Na1 45.51(13) 6_566 . ?
O8 Cd1 C16 27.38(18) 6_566 6_566 ?
O8 Cd1 C8 120.35(19) 6_566 8_566 ?
C16 Cd1 K1 150.46(15) 6_566 . ?
C16 Cd1 Na1 68.98(16) 6_566 . ?
C8 Cd1 K1 72.02(15) 8_566 . ?
C8 Cd1 Na1 147.31(16) 8_566 . ?
C8 Cd1 C16 109.9(2) 8_566 6_566 ?
Na1 Cd2 Na1 158.67(10) . 2 ?
O10 Cd2 Na1 39.82(12) . 2 ?
O10 Cd2 Na1 155.31(12) . . ?
O10 Cd2 Na1 155.31(12) 2 2 ?
O10 Cd2 Na1 39.82(12) 2 . ?
O10 Cd2 O10 135.4(2) 2 . ?
O10 Cd2 O12 127.7(2) 2 . ?
O10 Cd2 O12 127.7(2) . 2 ?
O10 Cd2 O12 85.2(2) 2 2 ?
O10 Cd2 O12 85.2(2) . . ?
O10 Cd2 O9 54.03(16) 2 2 ?
O10 Cd2 O9 54.03(16) . . ?
O10 Cd2 O9 92.00(17) 2 . ?
O10 Cd2 O9 92.00(17) . 2 ?
O10 Cd2 O11 127.45(18) 2 2 ?
O10 Cd2 O11 75.48(17) 2 . ?
O10 Cd2 O11 127.45(18) . . ?
O10 Cd2 O11 75.48(17) . 2 ?
O10 Cd2 C17 26.82(18) 2 2 ?
O10 Cd2 C17 115.1(2) . 2 ?
O10 Cd2 C17 115.1(2) 2 . ?
O10 Cd2 C17 26.82(18) . . ?
O12 Cd2 Na1 88.79(17) 2 2 ?
O12 Cd2 Na1 76.31(17) 2 . ?
O12 Cd2 Na1 76.31(17) . 2 ?
O12 Cd2 Na1 88.79(17) . . ?
O12 Cd2 O12 91.7(3) . 2 ?
O12 Cd2 O9 90.8(2) . . ?
O12 Cd2 O9 90.8(2) 2 2 ?
O12 Cd2 O9 177.0(2) . 2 ?
O12 Cd2 O9 177.0(2) 2 . ?
O12 Cd2 O11 87.5(2) . 2 ?
O12 Cd2 O11 87.5(2) 2 . ?
O12 Cd2 O11 52.2(2) . . ?
O12 Cd2 O11 52.2(2) 2 2 ?
O12 Cd2 C17 87.5(2) 2 2 ?
O12 Cd2 C17 154.5(2) . 2 ?
O12 Cd2 C17 154.5(2) 2 . ?
O12 Cd2 C17 87.5(2) . . ?
O9 Cd2 Na1 93.28(13) 2 . ?
O9 Cd2 Na1 102.24(13) . . ?
O9 Cd2 Na1 102.24(13) 2 2 ?
O9 Cd2 Na1 93.28(13) . 2 ?
O9 Cd2 O9 86.6(3) . 2 ?
O9 Cd2 O11 129.42(18) 2 . ?
O9 Cd2 O11 92.9(2) 2 2 ?
O9 Cd2 O11 129.42(18) . 2 ?
O9 Cd2 O11 92.9(2) . . ?
O9 Cd2 C17 89.5(2) . 2 ?
O9 Cd2 C17 27.21(19) 2 2 ?
O9 Cd2 C17 89.5(2) 2 . ?
O9 Cd2 C17 27.21(19) . . ?
O11 Cd2 Na1 128.23(14) 2 . ?
O11 Cd2 Na1 37.53(14) 2 2 ?
O11 Cd2 Na1 37.53(14) . . ?
O11 Cd2 Na1 128.23(14) . 2 ?
O11 Cd2 O11 123.8(3) . 2 ?
O11 Cd2 C17 102.3(2) . 2 ?
O11 Cd2 C17 102.3(2) 2 . ?
O11 Cd2 C17 111.6(2) 2 2 ?
O11 Cd2 C17 111.6(2) . . ?
C17 Cd2 Na1 66.26(16) 2 . ?
C17 Cd2 Na1 129.13(16) 2 2 ?
C17 Cd2 Na1 129.13(16) . . ?
C17 Cd2 Na1 66.26(16) . 2 ?
C17 Cd2 C17 103.8(3) 2 . ?
Cd1 K1 Cd1 149.84(7) 2_655 . ?
O5 K1 Cd1 113.77(11) . 2_655 ?
O5 K1 Cd1 113.77(11) 2_655 . ?
O5 K1 Cd1 38.49(9) 2_655 2_655 ?
O5 K1 Cd1 38.49(9) . . ?
O5 K1 O5 86.28(19) 2_655 . ?
O3 K1 Cd1 42.63(10) 8_566 . ?
O3 K1 Cd1 136.87(11) 8_566 2_655 ?
O3 K1 Cd1 42.63(9) 7_565 2_655 ?
O3 K1 Cd1 136.87(11) 7_565 . ?
O3 K1 O5 105.18(15) 7_565 . ?
O3 K1 O5 73.83(13) 8_566 . ?
O3 K1 O5 73.83(13) 7_565 2_655 ?
O3 K1 O5 105.18(15) 8_566 2_655 ?
O3 K1 O3 178.7(2) 7_565 8_566 ?
O3 K1 O1 102.98(15) 8_566 2_655 ?
O3 K1 O1 77.62(15) 8_566 . ?
O3 K1 O1 102.98(15) 7_565 . ?
O3 K1 O1 77.62(15) 7_565 2_655 ?
O1 K1 Cd1 145.30(11) 2_655 . ?
O1 K1 Cd1 54.01(11) 2_655 2_655 ?
O1 K1 Cd1 145.30(11) . 2_655 ?
O1 K1 Cd1 54.01(11) . . ?
O1 K1 O5 158.69(17) 2_655 . ?
O1 K1 O5 74.09(15) . . ?
O1 K1 O5 158.69(17) . 2_655 ?
O1 K1 O5 74.09(15) 2_655 2_655 ?
O1 K1 O1 126.4(3) 2_655 . ?
Cd1 Na1 Cd2 153.02(9) . . ?
O6 Na1 Cd1 59.08(13) . . ?
O6 Na1 Cd2 147.70(16) . . ?
O2 Na1 Cd1 42.15(11) . . ?
O2 Na1 Cd2 121.45(14) . . ?
O2 Na1 O6 80.25(19) . . ?
O8 Na1 Cd1 47.72(12) 6_566 . ?
O8 Na1 Cd2 120.93(15) 6_566 . ?
O8 Na1 O6 82.8(2) 6_566 . ?
O8 Na1 O2 82.56(17) 6_566 . ?
O8 Na1 O10 98.07(19) 6_566 2 ?
O10 Na1 Cd1 114.72(14) 2 . ?
O10 Na1 Cd2 38.35(11) 2 . ?
O10 Na1 O6 170.4(2) 2 . ?
O10 Na1 O2 90.38(18) 2 . ?
O11 Na1 Cd1 159.66(19) . . ?
O11 Na1 Cd2 44.13(14) . . ?
O11 Na1 O6 103.9(2) . . ?
O11 Na1 O2 129.6(2) . . ?
O11 Na1 O8 147.7(3) . 6_566 ?
O11 Na1 O10 80.45(19) . 2 ?
C16 O7 Cd1 95.1(4) . 6_565 ?
Cd1 O5 K1 90.15(15) . . ?
C9 O5 Cd1 112.3(4) . . ?
C9 O5 K1 147.5(4) . . ?
C9 O6 Na1 145.2(5) . . ?
Cd1 O2 Na1 91.38(17) . . ?
C1 O2 Cd1 110.5(4) . . ?
C1 O2 Na1 146.8(4) . . ?
Cd1 O3 K1 88.68(14) 8_465 7_565 ?
C8 O3 Cd1 89.6(4) . 8_465 ?
C8 O3 K1 142.0(5) . 7_565 ?
C8 O4 Cd1 93.1(4) . 8_465 ?
Na1 O8 Cd1 86.77(16) 6_565 6_565 ?
C16 O8 Cd1 87.6(4) . 6_565 ?
C16 O8 Na1 143.1(5) . 6_565 ?
C1 O1 K1 145.0(5) . . ?
Cd2 O10 Na1 101.83(18) . 2 ?
C17 O10 Cd2 95.6(4) . . ?
C17 O10 Na1 159.0(4) . 2 ?
C21 O12 Cd2 97.9(5) . . ?
C17 O9 Cd2 88.3(4) . . ?
O5 C9 C10 116.1(6) . . ?
O6 C9 O5 124.2(6) . . ?
O6 C9 C10 119.7(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 7_465 . ?
C20 C19 C18 121.3(6) 7_465 . ?
O2 C1 C2 116.2(6) . . ?
O1 C1 O2 124.6(6) . . ?
O1 C1 C2 119.2(6) . . ?
C13 C10 C9 120.8(6) . . ?
C13 C10 C11 119.1(6) . . ?
C11 C10 C9 120.1(6) . . ?
C19 C18 C20 118.6(6) . . ?
C19 C18 C17 121.3(6) . . ?
C20 C18 C17 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
O7 C16 Cd1 57.8(3) . 6_565 ?
O7 C16 O8 122.8(6) . . ?
O7 C16 C15 119.1(6) . . ?
O8 C16 Cd1 65.0(3) . 6_565 ?
O8 C16 C15 118.1(6) . . ?
C15 C16 Cd1 176.6(5) . 6_565 ?
C2 C5 H5 119.9 . . ?
C2 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
O3 C8 Cd1 62.7(3) . 8_465 ?
O3 C8 C7 118.5(6) . . ?
O4 C8 Cd1 59.5(3) . 8_465 ?
O4 C8 O3 122.2(6) . . ?
O4 C8 C7 119.4(6) . . ?
C7 C8 Cd1 177.8(5) . 8_465 ?
C4 C7 C8 121.4(6) . . ?
C4 C7 C6 118.8(6) . . ?
C6 C7 C8 119.8(6) . . ?
Na1 O11 Cd2 98.3(2) . . ?
C21 O11 Cd2 86.9(5) . . ?
C21 O11 Na1 163.8(6) . . ?
C3 C4 H4 119.5 . . ?
C7 C4 C3 121.0(7) . . ?
C7 C4 H4 119.5 . . ?
C10 C13 H13 119.7 . . ?
C10 C13 C14 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C19 C20 C18 120.0(6) 7_465 . ?
C19 C20 H20 120.0 7_465 . ?
C18 C20 H20 120.0 . . ?
C11 C12 H12 119.9 . . ?
C15 C12 H12 119.9 . . ?
C15 C12 C11 120.2(7) . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C3 C2 C1 120.7(6) . . ?
C5 C2 C1 120.2(6) . . ?
C5 C2 C3 119.1(6) . . ?
C12 C15 C16 119.4(6) . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 C12 118.6(6) . . ?
O10 C17 Cd2 57.6(3) . . ?
O10 C17 O9 122.1(6) . . ?
O10 C17 C18 119.6(6) . . ?
O9 C17 Cd2 64.5(4) . . ?
O9 C17 C18 118.3(6) . . ?
C18 C17 Cd2 176.8(5) . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C23 C22 C21 120.0(8) . . ?
C24 C22 C23 118.8(7) . . ?
C24 C22 C21 121.1(7) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(8) 5_565 . ?
C24 C23 H23 120.0 5_565 . ?
C22 C24 H24 119.5 . . ?
C23 C24 C22 121.1(8) 5_565 . ?
C23 C24 H24 119.5 5_565 . ?
O12 C21 C22 117.8(7) . . ?
O11 C21 O12 122.9(8) . . ?
O11 C21 C22 119.3(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 K1 O5 Cd1 164.61(8) 2_655 . . . ?
Cd1 K1 O5 C9 -60.3(8) 2_655 . . . ?
Cd1 K1 O5 C9 135.1(9) . . . . ?
Cd1 K1 O1 C1 -44.8(8) . . . . ?
Cd1 K1 O1 C1 101.1(8) 2_655 . . . ?
Cd1 Na1 O6 C9 -30.7(9) . . . . ?
Cd1 Na1 O2 C1 132.6(8) . . . . ?
Cd1 Na1 O11 Cd2 -154.4(5) . . . . ?
Cd1 Na1 O11 C21 98(2) . . . . ?
Cd1 O7 C16 O8 0.6(8) 6_565 . . . ?
Cd1 O7 C16 C15 178.5(5) 6_565 . . . ?
Cd1 O5 C9 O6 8.7(10) . . . . ?
Cd1 O5 C9 C10 -170.5(5) . . . . ?
Cd1 O2 C1 O1 -3.0(9) . . . . ?
Cd1 O2 C1 C2 179.2(4) . . . . ?
Cd1 O3 C8 O4 0.6(7) 8_465 . . . ?
Cd1 O3 C8 C7 -177.9(6) 8_465 . . . ?
Cd1 O4 C8 O3 -0.6(7) 8_465 . . . ?
Cd1 O4 C8 C7 177.8(6) 8_465 . . . ?
Cd1 O8 C16 O7 -0.6(7) 6_565 . . . ?
Cd1 O8 C16 C15 -178.4(6) 6_565 . . . ?
Cd1 C16 C15 C12 33(8) 6_565 . . . ?
Cd1 C16 C15 C14 -145(8) 6_565 . . . ?
Cd1 C8 C7 C4 -118(14) 8_465 . . . ?
Cd1 C8 C7 C6 61(14) 8_465 . . . ?
Cd2 Na1 O6 C9 144.5(8) . . . . ?
Cd2 Na1 O2 Cd1 151.77(11) . . . . ?
Cd2 Na1 O2 C1 -75.6(8) . . . . ?
Cd2 Na1 O11 C21 -108(2) . . . . ?
Cd2 O10 C17 O9 -1.0(8) . . . . ?
Cd2 O10 C17 C18 178.3(6) . . . . ?
Cd2 O12 C21 O11 -0.3(10) . . . . ?
Cd2 O12 C21 C22 179.7(6) . . . . ?
Cd2 O9 C17 O10 0.9(7) . . . . ?
Cd2 O9 C17 C18 -178.4(6) . . . . ?
Cd2 O11 C21 O12 0.2(9) . . . . ?
Cd2 O11 C21 C22 -179.7(7) . . . . ?
K1 Cd1 Na1 Cd2 -117.0(2) . . . . ?
K1 Cd1 Na1 O6 57.4(2) . . . . ?
K1 Cd1 Na1 O2 -54.18(18) . . . . ?
K1 Cd1 Na1 O8 167.77(17) . . . 6_566 ?
K1 Cd1 Na1 O10 -114.33(16) . . . 2 ?
K1 Cd1 Na1 O11 21.4(6) . . . . ?
K1 Cd1 O5 C9 -155.8(5) . . . . ?
K1 Cd1 O2 Na1 138.83(13) . . . . ?
K1 Cd1 O2 C1 -15.7(4) . . . . ?
K1 O5 C9 O6 -121.6(8) . . . . ?
K1 O5 C9 C10 59.2(11) . . . . ?
K1 O3 C8 Cd1 -87.3(6) 7_565 . . 8_465 ?
K1 O3 C8 O4 -86.8(9) 7_565 . . . ?
K1 O3 C8 C7 94.8(8) 7_565 . . . ?
K1 O1 C1 O2 47.2(12) . . . . ?
K1 O1 C1 C2 -135.0(6) . . . . ?
Na1 Cd1 K1 Cd1 -87.48(7) . . . 2_655 ?
Na1 Cd1 K1 O5 -106.67(12) . . . 2_655 ?
Na1 Cd1 K1 O5 -58.57(17) . . . . ?
Na1 Cd1 K1 O3 166.54(17) . . . 8_566 ?
Na1 Cd1 K1 O3 -15.2(2) . . . 7_565 ?
Na1 Cd1 K1 O1 157.0(2) . . . 2_655 ?
Na1 Cd1 K1 O1 53.09(17) . . . . ?
Na1 Cd1 O5 K1 136.21(11) . . . . ?
Na1 Cd1 O5 C9 -19.6(5) . . . . ?
Na1 Cd1 O2 C1 -154.5(5) . . . . ?
Na1 Cd2 Na1 Cd1 -142.1(2) 2 . . . ?
Na1 Cd2 Na1 O6 46.9(4) 2 . . . ?
Na1 Cd2 Na1 O2 173.50(16) 2 . . . ?
Na1 Cd2 Na1 O8 -85.58(18) 2 . . 6_566 ?
Na1 Cd2 Na1 O10 -146.01(19) 2 . . 2 ?
Na1 Cd2 Na1 O11 57.2(3) 2 . . . ?
Na1 Cd2 O10 Na1 150.9(2) . . . 2 ?
Na1 Cd2 O10 C17 -17.4(6) . . . . ?
Na1 Cd2 O10 C17 -168.3(5) 2 . . . ?
Na1 Cd2 O12 C21 -173.7(6) 2 . . . ?
Na1 Cd2 O12 C21 -9.1(5) . . . . ?
Na1 Cd2 O9 C17 171.9(4) . . . . ?
Na1 Cd2 O9 C17 6.6(5) 2 . . . ?
Na1 Cd2 O11 Na1 -157.08(14) 2 . . . ?
Na1 Cd2 O11 C21 7.5(6) 2 . . . ?
Na1 Cd2 O11 C21 164.5(7) . . . . ?
Na1 Cd2 C17 O10 170.7(3) . . . . ?
Na1 Cd2 C17 O10 8.2(3) 2 . . . ?
Na1 Cd2 C17 O9 -172.8(5) 2 . . . ?
Na1 Cd2 C17 O9 -10.2(5) . . . . ?
Na1 Cd2 C17 C18 143(9) . . . . ?
Na1 Cd2 C17 C18 -20(9) 2 . . . ?
Na1 O6 C9 O5 24.2(15) . . . . ?
Na1 O6 C9 C10 -156.6(7) . . . . ?
Na1 O2 C1 O1 -131.2(7) . . . . ?
Na1 O2 C1 C2 50.9(10) . . . . ?
Na1 O8 C16 Cd1 -81.4(7) 6_565 . . 6_565 ?
Na1 O8 C16 O7 -82.0(10) 6_565 . . . ?
Na1 O8 C16 C15 100.2(8) 6_565 . . . ?
Na1 O10 C17 Cd2 -146.2(13) 2 . . . ?
Na1 O10 C17 O9 -147.2(10) 2 . . . ?
Na1 O10 C17 C18 32.1(17) 2 . . . ?
Na1 O11 C21 O12 110(2) . . . . ?
Na1 O11 C21 C22 -70(2) . . . . ?
O7 Cd1 K1 Cd1 39.40(18) 6_566 . . 2_655 ?
O7 Cd1 K1 O5 68.3(2) 6_566 . . . ?
O7 Cd1 K1 O5 20.2(2) 6_566 . . 2_655 ?
O7 Cd1 K1 O3 111.6(2) 6_566 . . 7_565 ?
O7 Cd1 K1 O3 -66.6(2) 6_566 . . 8_566 ?
O7 Cd1 K1 O1 -76.1(3) 6_566 . . 2_655 ?
O7 Cd1 K1 O1 180.0(2) 6_566 . . . ?
O7 Cd1 Na1 Cd2 104.0(3) 6_566 . . . ?
O7 Cd1 Na1 O6 -81.6(2) 6_566 . . . ?
O7 Cd1 Na1 O2 166.9(2) 6_566 . . . ?
O7 Cd1 Na1 O8 28.8(2) 6_566 . . 6_566 ?
O7 Cd1 Na1 O10 106.7(2) 6_566 . . 2 ?
O7 Cd1 Na1 O11 -117.5(6) 6_566 . . . ?
O7 Cd1 O5 K1 -129.93(16) 6_566 . . . ?
O7 Cd1 O5 C9 74.3(5) 6_566 . . . ?
O7 Cd1 O2 Na1 -20.0(3) 6_566 . . . ?
O7 Cd1 O2 C1 -174.5(4) 6_566 . . . ?
O7 C16 C15 C12 10.7(10) . . . . ?
O7 C16 C15 C14 -167.3(7) . . . . ?
O5 Cd1 K1 Cd1 -28.91(15) . . . 2_655 ?
O5 Cd1 K1 O5 -48.1(3) . . . 2_655 ?
O5 Cd1 K1 O3 -134.9(2) . . . 8_566 ?
O5 Cd1 K1 O3 43.3(2) . . . 7_565 ?
O5 Cd1 K1 O1 111.7(2) . . . . ?
O5 Cd1 K1 O1 -144.4(3) . . . 2_655 ?
O5 Cd1 Na1 Cd2 -158.8(3) . . . . ?
O5 Cd1 Na1 O6 15.6(2) . . . . ?
O5 Cd1 Na1 O2 -96.0(2) . . . . ?
O5 Cd1 Na1 O8 125.9(2) . . . 6_566 ?
O5 Cd1 Na1 O10 -156.2(2) . . . 2 ?
O5 Cd1 Na1 O11 -20.4(6) . . . . ?
O5 Cd1 O2 Na1 87.34(18) . . . . ?
O5 Cd1 O2 C1 -67.2(4) . . . . ?
O5 K1 O5 Cd1 137.0(2) 2_655 . . . ?
O5 K1 O5 C9 -87.9(8) 2_655 . . . ?
O5 K1 O1 C1 -7.9(8) . . . . ?
O5 K1 O1 C1 15.7(11) 2_655 . . . ?
O5 C9 C10 C13 175.0(7) . . . . ?
O5 C9 C10 C11 -6.1(10) . . . . ?
O6 Na1 O2 Cd1 -54.05(19) . . . . ?
O6 Na1 O2 C1 78.6(8) . . . . ?
O6 Na1 O11 Cd2 174.3(2) . . . . ?
O6 Na1 O11 C21 66(2) . . . . ?
O6 C9 C10 C13 -4.2(11) . . . . ?
O6 C9 C10 C11 174.7(8) . . . . ?
O2 Cd1 K1 Cd1 -123.57(12) . . . 2_655 ?
O2 Cd1 K1 O5 -142.76(16) . . . 2_655 ?
O2 Cd1 K1 O5 -94.66(19) . . . . ?
O2 Cd1 K1 O3 -51.3(2) . . . 7_565 ?
O2 Cd1 K1 O3 130.5(2) . . . 8_566 ?
O2 Cd1 K1 O1 17.0(2) . . . . ?
O2 Cd1 K1 O1 120.9(3) . . . 2_655 ?
O2 Cd1 Na1 Cd2 -62.8(3) . . . . ?
O2 Cd1 Na1 O6 111.6(3) . . . . ?
O2 Cd1 Na1 O8 -138.0(2) . . . 6_566 ?
O2 Cd1 Na1 O10 -60.1(2) . . . 2 ?
O2 Cd1 Na1 O11 75.6(6) . . . . ?
O2 Cd1 O5 K1 89.77(15) . . . . ?
O2 Cd1 O5 C9 -66.0(5) . . . . ?
O2 Na1 O6 C9 8.5(10) . . . . ?
O2 Na1 O11 Cd2 -96.9(3) . . . . ?
O2 Na1 O11 C21 155(2) . . . . ?
O2 C1 C2 C3 -170.2(7) . . . . ?
O2 C1 C2 C5 7.9(10) . . . . ?
O3 Cd1 K1 Cd1 105.98(16) 8_566 . . 2_655 ?
O3 Cd1 K1 O5 86.79(19) 8_566 . . 2_655 ?
O3 Cd1 K1 O5 134.9(2) 8_566 . . . ?
O3 Cd1 K1 O3 178.2(3) 8_566 . . 7_565 ?
O3 Cd1 K1 O1 -113.5(2) 8_566 . . . ?
O3 Cd1 K1 O1 -9.5(3) 8_566 . . 2_655 ?
O3 Cd1 Na1 Cd2 -58.4(6) 8_566 . . . ?
O3 Cd1 Na1 O6 116.0(6) 8_566 . . . ?
O3 Cd1 Na1 O2 4.4(6) 8_566 . . . ?
O3 Cd1 Na1 O8 -133.7(6) 8_566 . . 6_566 ?
O3 Cd1 Na1 O10 -55.8(6) 8_566 . . 2 ?
O3 Cd1 Na1 O11 80.0(8) 8_566 . . . ?
O3 Cd1 O5 K1 -32.16(15) 8_566 . . . ?
O3 Cd1 O5 C9 172.1(5) 8_566 . . . ?
O3 Cd1 O2 Na1 -178.95(14) 8_566 . . . ?
O3 Cd1 O2 C1 26.5(5) 8_566 . . . ?
O3 K1 O5 Cd1 29.97(15) 8_566 . . . ?
O3 K1 O5 Cd1 -150.91(14) 7_565 . . . ?
O3 K1 O5 C9 -15.8(8) 7_565 . . . ?
O3 K1 O5 C9 165.1(8) 8_566 . . . ?
O3 K1 O1 C1 94.5(8) 7_565 . . . ?
O3 K1 O1 C1 -84.3(8) 8_566 . . . ?
O3 C8 C7 C4 2.1(11) . . . . ?
O3 C8 C7 C6 -178.8(7) . . . . ?
O4 Cd1 K1 Cd1 136.74(13) 8_566 . . 2_655 ?
O4 Cd1 K1 O5 165.6(2) 8_566 . . . ?
O4 Cd1 K1 O5 117.55(17) 8_566 . . 2_655 ?
O4 Cd1 K1 O3 30.8(2) 8_566 . . 8_566 ?
O4 Cd1 K1 O3 -151.0(2) 8_566 . . 7_565 ?
O4 Cd1 K1 O1 -82.7(2) 8_566 . . . ?
O4 Cd1 K1 O1 21.2(3) 8_566 . . 2_655 ?
O4 Cd1 Na1 Cd2 8.9(3) 8_566 . . . ?
O4 Cd1 Na1 O6 -176.7(2) 8_566 . . . ?
O4 Cd1 Na1 O2 71.8(2) 8_566 . . . ?
O4 Cd1 Na1 O8 -66.3(2) 8_566 . . 6_566 ?
O4 Cd1 Na1 O10 11.6(2) 8_566 . . 2 ?
O4 Cd1 Na1 O11 147.4(6) 8_566 . . . ?
O4 Cd1 O5 K1 -25.4(4) 8_566 . . . ?
O4 Cd1 O5 C9 178.8(4) 8_566 . . . ?
O4 Cd1 O2 Na1 -124.46(17) 8_566 . . . ?
O4 Cd1 O2 C1 81.0(4) 8_566 . . . ?
O4 C8 C7 C4 -176.4(7) . . . . ?
O4 C8 C7 C6 2.7(11) . . . . ?
O8 Cd1 K1 Cd1 -44.0(5) 6_566 . . 2_655 ?
O8 Cd1 K1 O5 -15.1(5) 6_566 . . . ?
O8 Cd1 K1 O5 -63.2(5) 6_566 . . 2_655 ?
O8 Cd1 K1 O3 -150.0(5) 6_566 . . 8_566 ?
O8 Cd1 K1 O3 28.2(6) 6_566 . . 7_565 ?
O8 Cd1 K1 O1 -159.5(5) 6_566 . . 2_655 ?
O8 Cd1 K1 O1 96.5(5) 6_566 . . . ?
O8 Cd1 Na1 Cd2 75.2(3) 6_566 . . . ?
O8 Cd1 Na1 O6 -110.4(3) 6_566 . . . ?
O8 Cd1 Na1 O2 138.0(2) 6_566 . . . ?
O8 Cd1 Na1 O10 77.9(2) 6_566 . . 2 ?
O8 Cd1 Na1 O11 -146.3(7) 6_566 . . . ?
O8 Cd1 O5 K1 176.33(13) 6_566 . . . ?
O8 Cd1 O5 C9 20.6(5) 6_566 . . . ?
O8 Cd1 O2 Na1 -28.63(17) 6_566 . . . ?
O8 Cd1 O2 C1 176.8(4) 6_566 . . . ?
O8 Na1 O6 C9 -75.1(10) 6_566 . . . ?
O8 Na1 O2 Cd1 29.92(17) 6_566 . . . ?
O8 Na1 O2 C1 162.5(8) 6_566 . . . ?
O8 Na1 O11 Cd2 75.6(5) 6_566 . . . ?
O8 Na1 O11 C21 -32(2) 6_566 . . . ?
O8 C16 C15 C12 -171.3(7) . . . . ?
O8 C16 C15 C14 10.6(11) . . . . ?
O1 K1 O5 Cd1 114.3(4) 2_655 . . . ?
O1 K1 O5 Cd1 -51.43(16) . . . . ?
O1 K1 O5 C9 -110.6(8) 2_655 . . . ?
O1 K1 O5 C9 83.7(8) . . . . ?
O1 K1 O1 C1 178.5(9) 2_655 . . . ?
O1 C1 C2 C3 11.8(10) . . . . ?
O1 C1 C2 C5 -170.2(7) . . . . ?
O10 Cd2 Na1 Cd1 3.9(2) 2 . . . ?
O10 Cd2 Na1 Cd1 96.9(4) . . . . ?
O10 Cd2 Na1 O6 -167.1(4) 2 . . . ?
O10 Cd2 Na1 O6 -74.1(5) . . . . ?
O10 Cd2 Na1 O2 52.5(3) . . . . ?
O10 Cd2 Na1 O2 -40.5(2) 2 . . . ?
O10 Cd2 Na1 O8 153.4(3) . . . 6_566 ?
O10 Cd2 Na1 O8 60.4(2) 2 . . 6_566 ?
O10 Cd2 Na1 O10 93.0(5) . . . 2 ?
O10 Cd2 Na1 O11 -63.8(4) . . . . ?
O10 Cd2 Na1 O11 -156.7(3) 2 . . . ?
O10 Cd2 O10 Na1 -143.57(19) 2 . . 2 ?
O10 Cd2 O10 C17 48.2(4) 2 . . . ?
O10 Cd2 O12 C21 146.9(6) . . . . ?
O10 Cd2 O12 C21 -0.1(7) 2 . . . ?
O10 Cd2 O9 C17 -149.2(5) 2 . . . ?
O10 Cd2 O9 C17 -0.5(4) . . . . ?
O10 Cd2 O11 Na1 15.1(2) 2 . . . ?
O10 Cd2 O11 Na1 151.8(2) . . . . ?
O10 Cd2 O11 C21 -43.6(6) . . . . ?
O10 Cd2 O11 C21 179.7(6) 2 . . . ?
O10 Cd2 C17 O10 -144.7(3) 2 . . . ?
O10 Cd2 C17 O9 179.1(7) . . . . ?
O10 Cd2 C17 O9 34.4(5) 2 . . . ?
O10 Cd2 C17 C18 -173(9) 2 . . . ?
O10 Cd2 C17 C18 -28(9) . . . . ?
O10 Na1 O6 C9 21(2) 2 . . . ?
O10 Na1 O2 Cd1 128.01(18) 2 . . . ?
O10 Na1 O2 C1 -99.4(8) 2 . . . ?
O10 Na1 O11 Cd2 -14.4(2) 2 . . . ?
O10 Na1 O11 C21 -122(2) 2 . . . ?
O12 Cd2 Na1 Cd1 -95.2(3) 2 . . . ?
O12 Cd2 Na1 Cd1 172.7(3) . . . . ?
O12 Cd2 Na1 O6 93.8(4) 2 . . . ?
O12 Cd2 Na1 O6 1.7(4) . . . . ?
O12 Cd2 Na1 O2 -139.6(2) 2 . . . ?
O12 Cd2 Na1 O2 128.3(2) . . . . ?
O12 Cd2 Na1 O8 -130.8(3) . . . 6_566 ?
O12 Cd2 Na1 O8 -38.7(2) 2 . . 6_566 ?
O12 Cd2 Na1 O10 -99.1(3) 2 . . 2 ?
O12 Cd2 Na1 O10 168.8(3) . . . 2 ?
O12 Cd2 Na1 O11 12.1(3) . . . . ?
O12 Cd2 Na1 O11 104.1(3) 2 . . . ?
O12 Cd2 O10 Na1 -14.2(3) 2 . . 2 ?
O12 Cd2 O10 Na1 74.3(2) . . . 2 ?
O12 Cd2 O10 C17 177.5(4) 2 . . . ?
O12 Cd2 O10 C17 -94.0(4) . . . . ?
O12 Cd2 O12 C21 -85.4(5) 2 . . . ?
O12 Cd2 O9 C17 83.0(5) . . . . ?
O12 Cd2 O9 C17 -127(4) 2 . . . ?
O12 Cd2 O11 Na1 -70.6(3) 2 . . . ?
O12 Cd2 O11 Na1 -164.7(4) . . . . ?
O12 Cd2 O11 C21 -0.1(5) . . . . ?
O12 Cd2 O11 C21 94.0(5) 2 . . . ?
O12 Cd2 C17 O10 84.3(4) . . . . ?
O12 Cd2 C17 O10 -4.6(8) 2 . . . ?
O12 Cd2 C17 O9 174.5(5) 2 . . . ?
O12 Cd2 C17 O9 -96.6(5) . . . . ?
O12 Cd2 C17 C18 -32(10) 2 . . . ?
O12 Cd2 C17 C18 56(9) . . . . ?
O9 Cd2 Na1 Cd1 82.1(3) . . . . ?
O9 Cd2 Na1 Cd1 -5.1(3) 2 . . . ?
O9 Cd2 Na1 O6 -176.1(4) 2 . . . ?
O9 Cd2 Na1 O6 -88.9(4) . . . . ?
O9 Cd2 Na1 O2 -49.5(2) 2 . . . ?
O9 Cd2 Na1 O2 37.7(2) . . . . ?
O9 Cd2 Na1 O8 138.6(2) . . . 6_566 ?
O9 Cd2 Na1 O8 51.4(2) 2 . . 6_566 ?
O9 Cd2 Na1 O10 78.2(2) . . . 2 ?
O9 Cd2 Na1 O10 -9.1(2) 2 . . 2 ?
O9 Cd2 Na1 O11 -78.5(3) . . . . ?
O9 Cd2 Na1 O11 -165.8(3) 2 . . . ?
O9 Cd2 O10 Na1 -106.8(2) 2 . . 2 ?
O9 Cd2 O10 Na1 168.8(3) . . . 2 ?
O9 Cd2 O10 C17 84.9(4) 2 . . . ?
O9 Cd2 O10 C17 0.5(4) . . . . ?
O9 Cd2 O12 C21 93.1(5) . . . . ?
O9 Cd2 O12 C21 125(4) 2 . . . ?
O9 Cd2 O9 C17 -95.4(5) 2 . . . ?
O9 Cd2 O11 Na1 18.5(4) 2 . . . ?
O9 Cd2 O11 Na1 106.5(3) . . . . ?
O9 Cd2 O11 C21 -177.0(5) 2 . . . ?
O9 Cd2 O11 C21 -89.0(5) . . . . ?
O9 Cd2 C17 O10 -179.1(7) . . . . ?
O9 Cd2 C17 O10 -95.5(4) 2 . . . ?
O9 Cd2 C17 O9 83.6(5) 2 . . . ?
O9 Cd2 C17 C18 153(10) . . . . ?
O9 Cd2 C17 C18 -123(9) 2 . . . ?
C9 C10 C13 C14 -178.7(7) . . . . ?
C9 C10 C11 C12 179.0(7) . . . . ?
C19 C18 C20 C19 -0.1(13) . . . 7_465 ?
C19 C18 C17 Cd2 -160(9) . . . . ?
C19 C18 C17 O10 173.1(7) . . . . ?
C19 C18 C17 O9 -7.6(11) . . . . ?
C10 C13 C14 C15 -0.9(13) . . . . ?
C16 Cd1 K1 Cd1 24.7(3) 6_566 . . 2_655 ?
C16 Cd1 K1 O5 5.5(3) 6_566 . . 2_655 ?
C16 Cd1 K1 O5 53.6(3) 6_566 . . . ?
C16 Cd1 K1 O3 97.0(3) 6_566 . . 7_565 ?
C16 Cd1 K1 O3 -81.2(3) 6_566 . . 8_566 ?
C16 Cd1 K1 O1 -90.8(4) 6_566 . . 2_655 ?
C16 Cd1 K1 O1 165.3(3) 6_566 . . . ?
C16 Cd1 Na1 Cd2 92.3(3) 6_566 . . . ?
C16 Cd1 Na1 O6 -93.3(2) 6_566 . . . ?
C16 Cd1 Na1 O2 155.1(2) 6_566 . . . ?
C16 Cd1 Na1 O8 17.0(2) 6_566 . . 6_566 ?
C16 Cd1 Na1 O10 94.9(2) 6_566 . . 2 ?
C16 Cd1 Na1 O11 -129.3(6) 6_566 . . . ?
C16 Cd1 O5 K1 -155.27(18) 6_566 . . . ?
C16 Cd1 O5 C9 48.9(5) 6_566 . . . ?
C16 Cd1 O2 Na1 -25.0(2) 6_566 . . . ?
C16 Cd1 O2 C1 -179.5(4) 6_566 . . . ?
C16 C15 C14 C13 177.1(7) . . . . ?
C8 Cd1 K1 Cd1 123.51(16) 8_566 . . 2_655 ?
C8 Cd1 K1 O5 104.32(19) 8_566 . . 2_655 ?
C8 Cd1 K1 O5 152.4(2) 8_566 . . . ?
C8 Cd1 K1 O3 -164.2(2) 8_566 . . 7_565 ?
C8 Cd1 K1 O3 17.5(2) 8_566 . . 8_566 ?
C8 Cd1 K1 O1 -95.9(2) 8_566 . . . ?
C8 Cd1 K1 O1 8.0(3) 8_566 . . 2_655 ?
C8 Cd1 Na1 Cd2 -2.1(4) 8_566 . . . ?
C8 Cd1 Na1 O6 172.3(3) 8_566 . . . ?
C8 Cd1 Na1 O2 60.7(3) 8_566 . . . ?
C8 Cd1 Na1 O8 -77.3(3) 8_566 . . 6_566 ?
C8 Cd1 Na1 O10 0.6(4) 8_566 . . 2 ?
C8 Cd1 Na1 O11 136.3(6) 8_566 . . . ?
C8 Cd1 O5 K1 -29.8(2) 8_566 . . . ?
C8 Cd1 O5 C9 174.4(5) 8_566 . . . ?
C8 Cd1 O2 Na1 -149.26(19) 8_566 . . . ?
C8 Cd1 O2 C1 56.2(5) 8_566 . . . ?
C8 C7 C4 C3 178.7(7) . . . . ?
C8 C7 C6 C5 -179.3(7) . . . . ?
O11 Cd2 Na1 Cd1 160.7(4) . . . . ?
O11 Cd2 Na1 Cd1 -101.4(3) 2 . . . ?
O11 Cd2 Na1 O6 87.6(4) 2 . . . ?
O11 Cd2 Na1 O6 -10.3(4) . . . . ?
O11 Cd2 Na1 O2 -145.8(2) 2 . . . ?
O11 Cd2 Na1 O2 116.3(3) . . . . ?
O11 Cd2 Na1 O8 -44.9(3) 2 . . 6_566 ?
O11 Cd2 Na1 O8 -142.8(3) . . . 6_566 ?
O11 Cd2 Na1 O10 -105.3(3) 2 . . 2 ?
O11 Cd2 Na1 O10 156.7(3) . . . 2 ?
O11 Cd2 Na1 O11 98.0(5) 2 . . . ?
O11 Cd2 O10 Na1 107.4(2) . . . 2 ?
O11 Cd2 O10 Na1 -14.4(2) 2 . . 2 ?
O11 Cd2 O10 C17 -60.9(5) . . . . ?
O11 Cd2 O10 C17 177.3(4) 2 . . . ?
O11 Cd2 O12 C21 0.1(5) . . . . ?
O11 Cd2 O12 C21 -137.5(6) 2 . . . ?
O11 Cd2 O9 C17 -4.5(6) 2 . . . ?
O11 Cd2 O9 C17 135.2(5) . . . . ?
O11 Cd2 O11 Na1 -110.5(3) 2 . . . ?
O11 Cd2 O11 C21 54.1(5) 2 . . . ?
O11 Cd2 C17 O10 131.7(4) . . . . ?
O11 Cd2 C17 O10 -2.6(4) 2 . . . ?
O11 Cd2 C17 O9 176.4(4) 2 . . . ?
O11 Cd2 C17 O9 -49.2(5) . . . . ?
O11 Cd2 C17 C18 -31(9) 2 . . . ?
O11 Cd2 C17 C18 104(9) . . . . ?
O11 Na1 O6 C9 137.1(10) . . . . ?
O11 Na1 O2 Cd1 -154.1(2) . . . . ?
O11 Na1 O2 C1 -21.5(9) . . . . ?
C4 C3 C2 C1 -179.5(7) . . . . ?
C4 C3 C2 C5 2.4(12) . . . . ?
C4 C7 C6 C5 -0.2(12) . . . . ?
C13 C10 C11 C12 -2.1(12) . . . . ?
C20 C19 C18 C20 0.1(13) 7_465 . . . ?
C20 C19 C18 C17 179.2(7) 7_465 . . . ?
C20 C18 C17 Cd2 19(10) . . . . ?
C20 C18 C17 O10 -7.8(11) . . . . ?
C20 C18 C17 O9 171.5(7) . . . . ?
C12 C15 C14 C13 -0.9(12) . . . . ?
C11 C10 C13 C14 2.4(13) . . . . ?
C11 C12 C15 C16 -176.9(7) . . . . ?
C11 C12 C15 C14 1.2(12) . . . . ?
C2 C3 C4 C7 -0.8(12) . . . . ?
C2 C5 C6 C7 1.9(12) . . . . ?
C15 C12 C11 C10 0.3(12) . . . . ?
C17 Cd2 Na1 Cd1 -1.8(3) 2 . . . ?
C17 Cd2 Na1 Cd1 86.9(3) . . . . ?
C17 Cd2 Na1 O6 -172.8(4) 2 . . . ?
C17 Cd2 Na1 O6 -84.1(4) . . . . ?
C17 Cd2 Na1 O2 -46.2(2) 2 . . . ?
C17 Cd2 Na1 O2 42.5(3) . . . . ?
C17 Cd2 Na1 O8 54.7(2) 2 . . 6_566 ?
C17 Cd2 Na1 O8 143.4(3) . . . 6_566 ?
C17 Cd2 Na1 O10 82.9(3) . . . 2 ?
C17 Cd2 Na1 O10 -5.7(2) 2 . . 2 ?
C17 Cd2 Na1 O11 -162.5(3) 2 . . . ?
C17 Cd2 Na1 O11 -73.8(3) . . . . ?
C17 Cd2 O10 Na1 168.3(5) . . . 2 ?
C17 Cd2 O10 Na1 -121.8(2) 2 . . 2 ?
C17 Cd2 O10 C17 69.9(5) 2 . . . ?
C17 Cd2 O12 C21 120.1(6) . . . . ?
C17 Cd2 O12 C21 2.5(9) 2 . . . ?
C17 Cd2 O9 C17 -122.5(5) 2 . . . ?
C17 Cd2 O11 Na1 126.7(3) . . . . ?
C17 Cd2 O11 Na1 16.4(3) 2 . . . ?
C17 Cd2 O11 C21 -68.7(6) . . . . ?
C17 Cd2 O11 C21 -179.1(5) 2 . . . ?
C17 Cd2 C17 O10 -118.8(4) 2 . . . ?
C17 Cd2 C17 O9 60.2(4) 2 . . . ?
C17 Cd2 C17 C18 -147(9) 2 . . . ?
C17 C18 C20 C19 -179.2(7) . . . 7_465 ?
C6 C5 C2 C1 179.0(7) . . . . ?
C6 C5 C2 C3 -3.0(12) . . . . ?
C6 C7 C4 C3 -0.4(12) . . . . ?
C23 C22 C24 C23 0.5(15) . . . 5_565 ?
C23 C22 C21 O12 -2.3(12) . . . . ?
C23 C22 C21 O11 177.6(8) . . . . ?
C24 C22 C23 C24 -0.5(15) . . . 5_565 ?
C24 C22 C21 O12 177.5(8) . . . . ?
C24 C22 C21 O11 -2.6(13) . . . . ?
C21 C22 C23 C24 179.3(8) . . . 5_565 ?
C21 C22 C24 C23 -179.3(8) . . . 5_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.500 0.116 -0.250 682 71 ' '
2 1.000 0.384 0.250 682 71 ' '
3 0.000 0.616 -0.250 682 71 ' '
4 0.500 0.884 0.250 682 71 ' '
_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_a_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1476777'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C192 H96 Cd12 K12 O96), 0.5(C2 H6 O2), 2(C2 H7 N), 2(C H4 O), 2(C4 N O)'
_chemical_formula_sum            'C63 H49 Cd3 K3 N4 O29'
_chemical_formula_weight         1780.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.2145(17)
_cell_length_b                   26.4088(17)
_cell_length_c                   17.7174(12)
_cell_angle_alpha                90
_cell_angle_beta                 118.431(2)
_cell_angle_gamma                90
_cell_volume                     7906.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9072
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8718.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41139
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         1.502
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6871
_reflns_number_total             9055
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.539
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9055
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+143.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-C12
 1.21 with sigma of 0.02
 O13-C26
 1.21 with sigma of 0.02
 C26-N3
 1.47 with sigma of 0.02
 C29-N3
 1.47 with sigma of 0.02
 C28-N3
 1.47 with sigma of 0.02
 C31-N2
 1.47 with sigma of 0.02
 O15-C25
 1.43 with sigma of 0.02
 C30-O14
 1.43 with sigma of 0.02
 C27-C26
 1.51 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5)
6.a Riding coordinates:
 N2(H2A)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C13(H13), C19(H19), C22(H22), C14(H14), C18(H18), C10(H10),
 C5(H5), C11(H11), C3(H3), C2(H2)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C)
6.d Idealised tetrahedral OH refined as rotating group:
 O14(H14A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.89816(2) 0.63320(2) 0.86642(2) 0.02160(13) Uani 1 1 d . U . . .
Cd1 Cd 0.5000 0.36350(3) 0.2500 0.03641(18) Uani 1 2 d S TU P . .
K2 K 0.5000 0.83051(8) 0.2500 0.0329(4) Uani 1 2 d S TU P . .
K1 K 0.69525(10) 0.40755(8) 0.28858(12) 0.0586(5) Uani 1 1 d . U . . .
O6 O 0.9048(2) 0.59087(16) 0.7592(3) 0.0312(9) Uani 1 1 d D U . . .
O12 O 0.7842(3) 0.67092(17) 0.7759(3) 0.0342(9) Uani 1 1 d . U . . .
O7 O 0.8244(3) 0.40123(17) 0.4305(3) 0.0357(10) Uani 1 1 d . U . . .
O8 O 0.9424(3) 0.43331(19) 0.4679(3) 0.0406(11) Uani 1 1 d . U . . .
O10 O 0.5316(2) 0.83511(17) 0.4142(3) 0.0326(9) Uani 1 1 d . U . . .
O11 O 0.8637(3) 0.7102(2) 0.7359(3) 0.0426(11) Uani 1 1 d . U . . .
O4 O 0.6267(3) 0.33175(19) 0.3181(3) 0.0395(10) Uani 1 1 d . U . . .
O9 O 0.4613(2) 0.80777(19) 0.4740(3) 0.0385(11) Uani 1 1 d . U . . .
O3 O 0.5491(3) 0.2960(2) 0.3612(4) 0.0547(15) Uani 1 1 d . U . . .
O5 O 0.8022(3) 0.5480(2) 0.7481(4) 0.0590(16) Uani 1 1 d . U . . .
C16 C 0.8544(4) 0.5578(3) 0.7272(4) 0.0342(13) Uani 1 1 d . U . . .
C23 C 0.7968(3) 0.7019(3) 0.7281(4) 0.0318(12) Uani 1 1 d . U . . .
C15 C 0.8805(4) 0.4314(2) 0.4745(4) 0.0316(12) Uani 1 1 d . U . . .
C6 C 0.8253(4) 0.2615(3) 0.5147(4) 0.0370(14) Uani 1 1 d . U . . .
H6 H 0.8761 0.2694 0.5247 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6851(4) 0.2746(2) 0.4349(4) 0.0317(12) Uani 1 1 d . U . . .
C20 C 0.5872(4) 0.7503(3) 0.5946(4) 0.0346(13) Uani 1 1 d . U . . .
H20 H 0.5384 0.7474 0.5932 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9199(4) 0.5334(3) 0.6393(4) 0.0379(14) Uani 1 1 d . U . . .
H13 H 0.9583 0.5581 0.6665 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5949(3) 0.7798(2) 0.5348(4) 0.0299(12) Uani 1 1 d . U . . .
C19 C 0.6529(3) 0.7247(3) 0.6573(4) 0.0320(13) Uani 1 1 d . U . . .
H19 H 0.6478 0.7054 0.6982 0.038 Uiso 1 1 calc R . . . .
C12 C 0.8613(4) 0.5292(3) 0.6632(4) 0.0374(14) Uani 1 1 d D U . . .
C22 C 0.6683(4) 0.7829(3) 0.5356(4) 0.0359(14) Uani 1 1 d . U . . .
H22 H 0.6734 0.8022 0.4945 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9259(4) 0.5037(2) 0.5780(4) 0.0356(14) Uani 1 1 d . U . . .
H14 H 0.9669 0.5091 0.5651 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7329(4) 0.7572(3) 0.5976(4) 0.0364(14) Uani 1 1 d . U . . .
H18 H 0.7815 0.7595 0.5983 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7261(3) 0.7279(2) 0.6591(4) 0.0302(12) Uani 1 1 d . U . . .
C9 C 0.8705(4) 0.4660(2) 0.5360(4) 0.0328(13) Uani 1 1 d . U . . .
C10 C 0.8082(4) 0.4596(3) 0.5539(4) 0.0389(15) Uani 1 1 d . U . . .
H10 H 0.7700 0.4351 0.5247 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5253(3) 0.8094(2) 0.4700(4) 0.0277(11) Uani 1 1 d . U . . .
O2 O 0.4542(4) 0.4089(3) 0.3268(4) 0.0738(18) Uani 1 1 d . U . . .
C8 C 0.6157(4) 0.3022(3) 0.3672(4) 0.0346(13) Uani 1 1 d . U . . .
C5 C 0.7608(4) 0.2859(3) 0.4496(4) 0.0367(14) Uani 1 1 d . U . . .
H5 H 0.7684 0.3098 0.4157 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8022(4) 0.4894(3) 0.6146(5) 0.0408(15) Uani 1 1 d . U . . .
H11 H 0.7599 0.4843 0.6255 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5606(6) 0.5309(4) 0.5526(6) 0.065(2) Uani 1 1 d . U . . .
H3 H 0.6028 0.5516 0.5880 0.078 Uiso 1 1 calc R . . . .
O15 O 1.0000 0.3558(4) 0.7500 0.107(5) Uani 1 2 d DS TU P . .
C1 C 0.5052(6) 0.4688(3) 0.4394(5) 0.059(2) Uani 1 1 d . U . . .
C7 C 0.5152(7) 0.4346(3) 0.3744(6) 0.068(2) Uani 1 1 d . U . . .
C2 C 0.5673(6) 0.4999(4) 0.4917(6) 0.067(2) Uani 1 1 d . U . . .
H2 H 0.6134 0.5004 0.4867 0.081 Uiso 1 1 calc R . . . .
N2 N 0.3680(7) 0.6522(4) 0.3674(7) 0.102(3) Uani 1 1 d D U . . .
H2A H 0.3536 0.6636 0.3167 0.123 Uiso 1 1 d R . . . .
O14 O 0.8051(9) 0.4389(5) 0.7864(7) 0.154(5) Uani 1 1 d D U . . .
H14A H 0.8174 0.4614 0.7631 0.231 Uiso 1 1 calc GR . . . .
C30 C 0.8700(12) 0.4290(9) 0.8698(10) 0.164(7) Uani 1 1 d D U . . .
H30A H 0.9102 0.4104 0.8642 0.246 Uiso 1 1 calc GR . . . .
H30B H 0.8517 0.4096 0.9027 0.246 Uiso 1 1 calc GR . . . .
H30C H 0.8915 0.4605 0.8985 0.246 Uiso 1 1 calc GR . . . .
C27 C 0.568(3) 0.6115(17) 0.371(3) 0.311(12) Uani 1 1 d D U . . .
O13 O 0.638(2) 0.5322(13) 0.328(2) 0.334(12) Uani 1 1 d D U . . .
C28 C 0.683(3) 0.6339(15) 0.496(3) 0.283(12) Uani 1 1 d D U . . .
C29 C 0.745(3) 0.5880(18) 0.454(3) 0.312(14) Uani 1 1 d D U . . .
N3 N 0.662(2) 0.6049(17) 0.417(3) 0.318(12) Uani 1 1 d D U . . .
C25 C 1.0000 0.4104(5) 0.7500 0.112(8) Uani 1 2 d DS TU P . .
H25A H 0.9540 0.4225 0.7001 0.168 Uiso 0.5 1 calc GR . . A -1
H25B H 1.0468 0.4225 0.7492 0.168 Uiso 0.5 1 calc GR . . A -1
H25C H 0.9992 0.4225 0.8007 0.168 Uiso 0.5 1 calc GR . . A -1
C26 C 0.610(3) 0.5680(16) 0.350(3) 0.304(13) Uani 1 1 d D U . . .
C32 C 0.4318(11) 0.6833(7) 0.4337(13) 0.143(6) Uani 1 1 d . U . . .
H32A H 0.4371 0.7142 0.4083 0.215 Uiso 1 1 calc GR . . . .
H32B H 0.4808 0.6649 0.4572 0.215 Uiso 1 1 calc GR . . . .
H32C H 0.4190 0.6911 0.4786 0.215 Uiso 1 1 calc GR . . . .
C31 C 0.3831(12) 0.6003(5) 0.3721(15) 0.169(8) Uani 1 1 d D U . . .
H31A H 0.3568 0.5860 0.3154 0.253 Uiso 1 1 calc GR . . . .
H31B H 0.3640 0.5845 0.4073 0.253 Uiso 1 1 calc GR . . . .
H31C H 0.4391 0.5948 0.3966 0.253 Uiso 1 1 calc GR . . . .
O1 O 0.5761(6) 0.4314(4) 0.3741(6) 0.100(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 K2 3.5841(7) 7_666 ?
Cd2 K1 3.6250(19) 6_566 ?
Cd2 O6 2.260(4) . ?
Cd2 O12 2.240(4) . ?
Cd2 O7 2.377(4) 6_566 ?
Cd2 O8 2.364(4) 6_566 ?
Cd2 O10 2.434(4) 8_566 ?
Cd2 O9 2.309(4) 8_566 ?
Cd2 C15 2.703(6) 6_566 ?
Cd2 C24 2.714(6) 8_566 ?
Cd1 K1 3.6679(17) . ?
Cd1 K1 3.6678(17) 2_655 ?
Cd1 O4 2.299(4) . ?
Cd1 O4 2.299(4) 2_655 ?
Cd1 O3 2.487(5) 2_655 ?
Cd1 O3 2.487(5) . ?
Cd1 O2 2.281(7) . ?
Cd1 O2 2.281(7) 2_655 ?
Cd1 C8 2.735(6) . ?
Cd1 C8 2.735(6) 2_655 ?
K2 Cd2 3.5840(7) 8_465 ?
K2 Cd2 3.5840(7) 7_666 ?
K2 O6 2.822(5) 7_666 ?
K2 O6 2.822(5) 8_465 ?
K2 O10 2.676(4) 2_655 ?
K2 O10 2.676(4) . ?
K2 O11 2.731(5) 8_465 ?
K2 O11 2.731(5) 7_666 ?
K1 Cd2 3.6251(19) 6_565 ?
K1 O12 2.763(5) 6_565 ?
K1 O7 2.563(5) . ?
K1 O4 2.584(5) . ?
K1 O5 2.742(5) 6_565 ?
K1 O2 2.614(7) 2_655 ?
K1 O1 3.353(9) . ?
O6 K2 2.822(5) 7_666 ?
O6 C16 1.225(8) . ?
O12 K1 2.763(5) 6_566 ?
O12 C23 1.280(8) . ?
O7 Cd2 2.378(4) 6_565 ?
O7 C15 1.267(7) . ?
O8 Cd2 2.364(4) 6_565 ?
O8 C15 1.250(8) . ?
O10 Cd2 2.434(4) 8_465 ?
O10 C24 1.253(7) . ?
O11 K2 2.731(5) 7_666 ?
O11 C23 1.245(8) . ?
O4 C8 1.258(8) . ?
O9 Cd2 2.309(4) 8_465 ?
O9 C24 1.265(7) . ?
O3 C8 1.244(8) . ?
O5 K1 2.742(5) 6_566 ?
O5 C16 1.251(8) . ?
C16 C12 1.419(9) . ?
C23 C17 1.493(8) . ?
C15 Cd2 2.704(6) 6_565 ?
C15 C9 1.503(8) . ?
C6 H6 0.9300 . ?
C6 C4 1.384(9) 7_656 ?
C6 C5 1.387(9) . ?
C4 C6 1.384(9) 7_656 ?
C4 C8 1.491(8) . ?
C4 C5 1.382(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(8) . ?
C20 C19 1.395(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(9) . ?
C13 C14 1.388(8) . ?
C21 C22 1.408(8) . ?
C21 C24 1.502(8) . ?
C19 H19 0.9300 . ?
C19 C17 1.394(8) . ?
C12 C11 1.485(9) . ?
C22 H22 0.9300 . ?
C22 C18 1.382(9) . ?
C14 H14 0.9300 . ?
C14 C9 1.388(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(8) . ?
C9 C10 1.387(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(9) . ?
C24 Cd2 2.714(6) 8_465 ?
O2 K1 2.614(7) 2_655 ?
O2 C7 1.265(12) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C1 1.338(14) 5_666 ?
C3 C2 1.409(13) . ?
O15 C25 1.442(14) . ?
C1 C3 1.338(14) 5_666 ?
C1 C7 1.546(13) . ?
C1 C2 1.380(13) . ?
C7 O1 1.175(14) . ?
C2 H2 0.9300 . ?
N2 H2A 0.8600 . ?
N2 C32 1.480(18) . ?
N2 C31 1.394(14) . ?
O14 H14A 0.8200 . ?
O14 C30 1.433(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 N3 1.59(5) . ?
C27 C26 1.541(19) . ?
O13 C26 1.241(19) . ?
C28 N3 1.484(19) . ?
C29 N3 1.490(19) . ?
N3 C26 1.489(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 Cd2 K1 130.05(3) 7_666 6_566 ?
O6 Cd2 K2 51.93(12) . 7_666 ?
O6 Cd2 K1 90.83(11) . 6_566 ?
O6 Cd2 O7 119.82(16) . 6_566 ?
O6 Cd2 O8 97.37(17) . 6_566 ?
O6 Cd2 O10 89.44(15) . 8_566 ?
O6 Cd2 O9 144.07(16) . 8_566 ?
O6 Cd2 C15 111.07(18) . 6_566 ?
O6 Cd2 C24 116.86(17) . 8_566 ?
O12 Cd2 K2 94.82(12) . 7_666 ?
O12 Cd2 K1 49.61(13) . 6_566 ?
O12 Cd2 O6 92.59(16) . . ?
O12 Cd2 O7 84.87(16) . 6_566 ?
O12 Cd2 O8 138.65(17) . 6_566 ?
O12 Cd2 O10 127.21(16) . 8_566 ?
O12 Cd2 O9 103.96(17) . 8_566 ?
O12 Cd2 C15 112.26(18) . 6_566 ?
O12 Cd2 C24 119.60(18) . 8_566 ?
O7 Cd2 K2 171.75(12) 6_566 7_666 ?
O7 Cd2 K1 44.82(12) 6_566 6_566 ?
O7 Cd2 O10 137.23(15) 6_566 8_566 ?
O7 Cd2 C15 27.94(17) 6_566 6_566 ?
O7 Cd2 C24 116.11(17) 6_566 8_566 ?
O8 Cd2 K2 122.64(11) 6_566 7_666 ?
O8 Cd2 K1 90.07(13) 6_566 6_566 ?
O8 Cd2 O7 55.46(15) 6_566 6_566 ?
O8 Cd2 O10 93.04(16) 6_566 8_566 ?
O8 Cd2 C15 27.52(17) 6_566 6_566 ?
O8 Cd2 C24 91.08(18) 6_566 8_566 ?
O10 Cd2 K2 48.29(10) 8_566 7_666 ?
O10 Cd2 K1 176.81(12) 8_566 6_566 ?
O10 Cd2 C15 115.93(17) 8_566 6_566 ?
O10 Cd2 C24 27.49(16) 8_566 8_566 ?
O9 Cd2 K2 94.47(12) 8_566 7_666 ?
O9 Cd2 K1 124.18(11) 8_566 6_566 ?
O9 Cd2 O7 93.60(17) 8_566 6_566 ?
O9 Cd2 O8 90.94(19) 8_566 6_566 ?
O9 Cd2 O10 55.14(14) 8_566 8_566 ?
O9 Cd2 C15 92.04(19) 8_566 6_566 ?
O9 Cd2 C24 27.70(16) 8_566 8_566 ?
C15 Cd2 K2 149.67(14) 6_566 7_666 ?
C15 Cd2 K1 66.88(14) 6_566 6_566 ?
C15 Cd2 C24 104.47(18) 6_566 8_566 ?
C24 Cd2 K2 71.18(12) 8_566 7_666 ?
C24 Cd2 K1 151.87(13) 8_566 6_566 ?
K1 Cd1 K1 143.02(7) 2_655 . ?
O4 Cd1 K1 161.20(12) 2_655 . ?
O4 Cd1 K1 44.33(12) . . ?
O4 Cd1 K1 44.33(12) 2_655 2_655 ?
O4 Cd1 K1 161.20(12) . 2_655 ?
O4 Cd1 O4 137.2(3) . 2_655 ?
O4 Cd1 O3 93.55(18) 2_655 . ?
O4 Cd1 O3 54.20(16) . . ?
O4 Cd1 O3 54.20(16) 2_655 2_655 ?
O4 Cd1 O3 93.55(18) . 2_655 ?
O4 Cd1 C8 27.22(17) . . ?
O4 Cd1 C8 117.23(19) 2_655 . ?
O4 Cd1 C8 27.22(17) 2_655 2_655 ?
O4 Cd1 C8 117.23(19) . 2_655 ?
O3 Cd1 K1 96.39(12) . . ?
O3 Cd1 K1 110.10(13) 2_655 . ?
O3 Cd1 K1 110.09(13) . 2_655 ?
O3 Cd1 K1 96.39(12) 2_655 2_655 ?
O3 Cd1 O3 88.4(3) 2_655 . ?
O3 Cd1 C8 92.4(2) 2_655 . ?
O3 Cd1 C8 92.4(2) . 2_655 ?
O3 Cd1 C8 27.04(17) 2_655 2_655 ?
O3 Cd1 C8 27.04(17) . . ?
O2 Cd1 K1 111.89(19) . . ?
O2 Cd1 K1 45.05(18) 2_655 . ?
O2 Cd1 K1 45.05(18) . 2_655 ?
O2 Cd1 K1 111.89(19) 2_655 2_655 ?
O2 Cd1 O4 83.8(2) . 2_655 ?
O2 Cd1 O4 119.4(2) . . ?
O2 Cd1 O4 83.8(2) 2_655 . ?
O2 Cd1 O4 119.4(2) 2_655 2_655 ?
O2 Cd1 O3 137.8(2) . 2_655 ?
O2 Cd1 O3 90.8(2) . . ?
O2 Cd1 O3 137.8(2) 2_655 . ?
O2 Cd1 O3 90.8(2) 2_655 2_655 ?
O2 Cd1 O2 116.5(4) 2_655 . ?
O2 Cd1 C8 105.3(2) 2_655 2_655 ?
O2 Cd1 C8 105.3(2) . . ?
O2 Cd1 C8 111.0(2) 2_655 . ?
O2 Cd1 C8 111.0(2) . 2_655 ?
C8 Cd1 K1 69.91(14) 2_655 2_655 ?
C8 Cd1 K1 135.97(14) . 2_655 ?
C8 Cd1 K1 69.91(14) . . ?
C8 Cd1 K1 135.97(14) 2_655 . ?
C8 Cd1 C8 107.4(3) . 2_655 ?
Cd2 K2 Cd2 148.98(6) 8_465 7_666 ?
O6 K2 Cd2 39.08(8) 7_666 7_666 ?
O6 K2 Cd2 112.51(10) 8_465 7_666 ?
O6 K2 Cd2 112.51(10) 7_666 8_465 ?
O6 K2 Cd2 39.08(8) 8_465 8_465 ?
O6 K2 O6 85.27(18) 7_666 8_465 ?
O10 K2 Cd2 42.77(9) 2_655 7_666 ?
O10 K2 Cd2 135.22(10) 2_655 8_465 ?
O10 K2 Cd2 42.77(9) . 8_465 ?
O10 K2 Cd2 135.22(10) . 7_666 ?
O10 K2 O6 73.85(12) . 8_465 ?
O10 K2 O6 102.20(13) 2_655 8_465 ?
O10 K2 O6 73.84(12) 2_655 7_666 ?
O10 K2 O6 102.20(13) . 7_666 ?
O10 K2 O10 174.8(2) . 2_655 ?
O10 K2 O11 101.94(14) . 7_666 ?
O10 K2 O11 80.15(14) . 8_465 ?
O10 K2 O11 80.15(14) 2_655 7_666 ?
O10 K2 O11 101.94(14) 2_655 8_465 ?
O11 K2 Cd2 52.80(10) 7_666 7_666 ?
O11 K2 Cd2 52.80(10) 8_465 8_465 ?
O11 K2 Cd2 144.62(11) 8_465 7_666 ?
O11 K2 Cd2 144.62(11) 7_666 8_465 ?
O11 K2 O6 71.07(14) 7_666 7_666 ?
O11 K2 O6 71.07(14) 8_465 8_465 ?
O11 K2 O6 154.71(15) 7_666 8_465 ?
O11 K2 O6 154.71(15) 8_465 7_666 ?
O11 K2 O11 133.6(2) 8_465 7_666 ?
Cd2 K1 Cd1 142.77(6) 6_565 . ?
O12 K1 Cd2 38.12(9) 6_565 6_565 ?
O12 K1 Cd1 111.38(11) 6_565 . ?
O12 K1 O1 139.5(2) 6_565 . ?
O7 K1 Cd2 40.84(10) . 6_565 ?
O7 K1 Cd1 126.10(12) . . ?
O7 K1 O12 71.53(14) . 6_565 ?
O7 K1 O4 95.74(15) . . ?
O7 K1 O5 77.76(17) . 6_565 ?
O7 K1 O2 163.4(2) . 2_655 ?
O7 K1 O1 96.9(2) . . ?
O4 K1 Cd2 104.65(12) . 6_565 ?
O4 K1 Cd1 38.45(10) . . ?
O4 K1 O12 80.24(16) . 6_565 ?
O4 K1 O5 154.54(19) . 6_565 ?
O4 K1 O2 72.12(17) . 2_655 ?
O4 K1 O1 62.0(2) . . ?
O5 K1 Cd2 54.72(11) 6_565 6_565 ?
O5 K1 Cd1 156.13(14) 6_565 . ?
O5 K1 O12 74.35(16) 6_565 6_565 ?
O5 K1 O1 142.7(2) 6_565 . ?
O2 K1 Cd2 152.09(19) 2_655 6_565 ?
O2 K1 Cd1 38.14(15) 2_655 . ?
O2 K1 O12 116.0(2) 2_655 6_565 ?
O2 K1 O5 118.1(2) 2_655 6_565 ?
O2 K1 O1 67.6(2) 2_655 . ?
O1 K1 Cd2 136.56(18) . 6_565 ?
O1 K1 Cd1 44.43(15) . . ?
Cd2 O6 K2 88.99(14) . 7_666 ?
C16 O6 Cd2 113.2(4) . . ?
C16 O6 K2 152.8(4) . 7_666 ?
Cd2 O12 K1 92.27(15) . 6_566 ?
C23 O12 Cd2 109.3(4) . . ?
C23 O12 K1 148.4(4) . 6_566 ?
Cd2 O7 K1 94.33(15) 6_565 . ?
C15 O7 Cd2 90.5(4) . 6_565 ?
C15 O7 K1 134.9(4) . . ?
C15 O8 Cd2 91.6(4) . 6_565 ?
Cd2 O10 K2 88.94(13) 8_465 . ?
C24 O10 Cd2 88.8(3) . 8_465 ?
C24 O10 K2 140.9(4) . . ?
C23 O11 K2 146.6(5) . 7_666 ?
Cd1 O4 K1 97.21(17) . . ?
C8 O4 Cd1 96.1(4) . . ?
C8 O4 K1 152.8(4) . . ?
C24 O9 Cd2 94.2(3) . 8_465 ?
C8 O3 Cd1 87.7(4) . . ?
C16 O5 K1 142.7(5) . 6_566 ?
O6 C16 O5 125.4(6) . . ?
O6 C16 C12 113.3(6) . . ?
O5 C16 C12 121.3(6) . . ?
O12 C23 C17 116.8(5) . . ?
O11 C23 O12 123.3(5) . . ?
O11 C23 C17 119.9(6) . . ?
O7 C15 Cd2 61.6(3) . 6_565 ?
O7 C15 C9 117.6(6) . . ?
O8 C15 Cd2 60.9(3) . 6_565 ?
O8 C15 O7 122.5(5) . . ?
O8 C15 C9 120.0(5) . . ?
C9 C15 Cd2 178.2(4) . 6_565 ?
C4 C6 H6 119.6 7_656 . ?
C4 C6 C5 120.7(6) 7_656 . ?
C5 C6 H6 119.6 . . ?
C6 C4 C8 120.4(6) 7_656 . ?
C5 C4 C6 119.3(6) . 7_656 ?
C5 C4 C8 120.2(6) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C12 C13 H13 117.4 . . ?
C12 C13 C14 125.3(6) . . ?
C14 C13 H13 117.4 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 C24 120.1(5) . . ?
C22 C21 C24 120.0(5) . . ?
C20 C19 H19 119.7 . . ?
C17 C19 C20 120.6(5) . . ?
C17 C19 H19 119.7 . . ?
C16 C12 C11 120.2(6) . . ?
C13 C12 C16 126.9(6) . . ?
C13 C12 C11 112.8(6) . . ?
C21 C22 H22 120.2 . . ?
C18 C22 C21 119.6(6) . . ?
C18 C22 H22 120.2 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C9 119.8(6) . . ?
C9 C14 H14 120.1 . . ?
C22 C18 H18 119.6 . . ?
C22 C18 C17 120.9(6) . . ?
C17 C18 H18 119.6 . . ?
C19 C17 C23 120.3(5) . . ?
C18 C17 C23 120.6(5) . . ?
C18 C17 C19 119.0(5) . . ?
C14 C9 C15 119.6(6) . . ?
C10 C9 C15 121.0(6) . . ?
C10 C9 C14 119.3(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
O10 C24 Cd2 63.7(3) . 8_465 ?
O10 C24 O9 121.6(5) . . ?
O10 C24 C21 120.0(5) . . ?
O9 C24 Cd2 58.1(3) . 8_465 ?
O9 C24 C21 118.3(5) . . ?
C21 C24 Cd2 174.2(4) . 8_465 ?
Cd1 O2 K1 96.8(2) . 2_655 ?
C7 O2 Cd1 100.4(7) . . ?
C7 O2 K1 148.5(6) . 2_655 ?
O4 C8 Cd1 56.7(3) . . ?
O4 C8 C4 118.6(6) . . ?
O3 C8 Cd1 65.3(4) . . ?
O3 C8 O4 121.8(6) . . ?
O3 C8 C4 119.6(6) . . ?
C4 C8 Cd1 172.8(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 119.0 . . ?
C1 C3 H3 119.3 5_666 . ?
C1 C3 C2 121.4(9) 5_666 . ?
C2 C3 H3 119.3 . . ?
C3 C1 C7 122.8(9) 5_666 . ?
C3 C1 C2 118.9(9) 5_666 . ?
C2 C1 C7 118.3(10) . . ?
O2 C7 C1 113.9(10) . . ?
O1 C7 O2 124.6(10) . . ?
O1 C7 C1 121.4(9) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.6(10) . . ?
C1 C2 H2 120.2 . . ?
C32 N2 H2A 111.5 . . ?
C31 N2 H2A 111.3 . . ?
C31 N2 C32 115.4(14) . . ?
C30 O14 H14A 109.5 . . ?
O14 C30 H30A 109.5 . . ?
O14 C30 H30B 109.5 . . ?
O14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 N3 56.9(14) . . ?
C28 N3 C27 99(4) . . ?
C28 N3 C29 89(3) . . ?
C28 N3 C26 150(4) . . ?
C29 N3 C27 169(4) . . ?
C26 N3 C27 60.1(15) . . ?
C26 N3 C29 109(4) . . ?
O15 C25 H25A 109.5 . . ?
O15 C25 H25B 109.5 . . ?
O15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 C26 C27 176(5) . . ?
O13 C26 N3 121(5) . . ?
N3 C26 C27 63(2) . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 O1 K1 155.6(7) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1476778'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_audit_creation_date             2016-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'0.5(C192 H96 Cd12 Mg12 O96), 2(C4 H9 N O), 7(O)'
_chemical_formula_sum            'C104 H66 Cd6 Mg6 N2 O57'
_chemical_formula_weight         3075.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.5166(7)
_cell_length_b                   29.4652(8)
_cell_length_c                   16.3850(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.388(3)
_cell_angle_gamma                90.00
_cell_volume                     7789.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    294.39
_cell_measurement_theta_max      72.2590
_cell_measurement_theta_min      5.2660
_exptl_absorpt_coefficient_mu    7.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22022
_diffrn_reflns_theta_full        72.76
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         5.61
_diffrn_ambient_temperature      294.39
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5568
_reflns_number_total             7578
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1083P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1829
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O13_$1-O17_$2
 2.9 with sigma of 0.02
 C25-N1 \\sim N1-C26
 with sigma of 0.02
 C25-C27 \\sim C27-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim O13 \\sim C28 \\sim C26 \\sim C25 \\sim C27: within 3.8A with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(N1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: N1(0.5) O13(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5)
 O15(0.25) O14(0.5) O17(0.5) O16(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C3(H3), C11(H11), C6(H6), C1AA(H1AA), C8(H8),
 C13(H13), C14(H14), C22(H22), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.0000 0.632791(18) 0.7500 0.02806(16) Uani 1 d . . 2 S T P
Cd2 Cd 0.59588(2) 0.630763(13) 0.63170(2) 0.02801(15) Uani 1 d . . 1 . . .
Mg2 Mg 0.5000 0.65793(14) 0.7500 0.0571(9) Uani 1 d . . 2 S T P
Mg1 Mg 0.79591(14) 0.61451(9) 0.72677(18) 0.0523(6) Uani 1 d . . 1 . . .
O6 O 0.5621(3) 0.56930(18) 0.5350(4) 0.0539(13) Uani 1 d . . 1 . . .
O1 O 0.9446(3) 0.5777(2) 0.6347(4) 0.0626(15) Uani 1 d . . 1 . . .
O9 O 0.4605(3) 0.66207(16) 0.5855(3) 0.0425(10) Uani 1 d . . 1 . . .
O7 O 0.7055(3) 0.67342(15) 0.7221(3) 0.0401(10) Uani 1 d . . 1 . . .
O11 O 0.7144(3) 0.4284(2) 0.2824(4) 0.0662(16) Uani 1 d . . 1 . . .
O12 O 0.1209(3) 0.79479(18) 0.2655(3) 0.0523(12) Uani 1 d . . 1 . . .
O8 O 0.5904(3) 0.59662(15) 0.7500(3) 0.0388(10) Uani 1 d . . 1 . . .
O5 O 0.6873(3) 0.59418(17) 0.5759(3) 0.0509(12) Uani 1 d . . 1 . . .
O3 O 0.9509(3) 0.6945(2) 0.6347(4) 0.0616(15) Uani 1 d . . 1 . . .
O4 O 0.8665(3) 0.66396(15) 0.6777(3) 0.0396(10) Uani 1 d . . 1 . . .
O10 O 0.5261(3) 0.68191(18) 0.5106(3) 0.0522(13) Uani 1 d . . 1 . . .
O2 O 0.9266(3) 0.59152(19) 0.8253(4) 0.0578(13) Uani 1 d . . 1 . . .
C19 C 0.3185(4) 0.7122(2) 0.4578(4) 0.0411(14) Uani 1 d . . 1 . . .
H19 H 0.3126 0.6931 0.5009 0.049 Uiso 1 calc . . 1 R . .
C20 C 0.2521(4) 0.7395(2) 0.3957(4) 0.0417(15) Uani 1 d . . 1 . . .
H20 H 0.2011 0.7384 0.3963 0.050 Uiso 1 calc . . 1 R . .
C18 C 0.3927(4) 0.7131(2) 0.4564(4) 0.0415(14) Uani 1 d . . 1 . . .
C0AA C 1.0045(4) 0.5336(2) 0.5626(4) 0.0447(16) Uani 1 d . . 1 . . .
C21 C 0.3985(4) 0.7406(3) 0.3928(5) 0.0537(19) Uani 1 d . . 1 . . .
H21 H 0.4486 0.7408 0.3903 0.064 Uiso 1 calc . . 1 R . .
C3 C 1.0685(4) 0.5276(3) 0.5426(5) 0.056(2) Uani 1 d . . 1 . . .
H3 H 1.1159 0.5467 0.5713 0.067 Uiso 1 calc . . 1 R . .
C24 C 0.1893(4) 0.7987(2) 0.2684(4) 0.0378(13) Uani 1 d . . 1 . . .
C11 C 0.7056(5) 0.5276(3) 0.4615(6) 0.064(2) Uani 1 d . . 1 . . .
H11 H 0.7493 0.5488 0.4929 0.076 Uiso 1 calc . . 1 R . .
C10 C 0.6368(4) 0.5295(2) 0.4738(4) 0.0409(15) Uani 1 d . . 1 . . .
C6 C 0.8302(4) 0.7567(3) 0.5167(5) 0.0461(16) Uani 1 d . . 1 . . .
H6 H 0.8851 0.7615 0.5281 0.055 Uiso 1 calc . . 1 R . .
C1AA C 0.9363(4) 0.5056(3) 0.5182(5) 0.059(2) Uani 1 d . . 1 . . .
H1AA H 0.8914 0.5095 0.5301 0.070 Uiso 1 calc . . 1 R . .
C16 C 0.6528(4) 0.4292(2) 0.2925(5) 0.0435(15) Uani 1 d . . 1 . . .
C8 C 0.7337(4) 0.7158(3) 0.5465(5) 0.0486(17) Uani 1 d . . 1 . . .
H8 H 0.7221 0.6923 0.5782 0.058 Uiso 1 calc . . 1 R . .
C7 C 0.8140(4) 0.7220(2) 0.5638(4) 0.0404(14) Uani 1 d . . 1 . . .
C23 C 0.2604(4) 0.7678(2) 0.3338(4) 0.0387(14) Uani 1 d . . 1 . . .
C13 C 0.5744(4) 0.4990(3) 0.4275(5) 0.0505(17) Uani 1 d . . 1 . . .
H13 H 0.5265 0.5004 0.4344 0.061 Uiso 1 calc . . 1 R . .
C1 C 1.0080(4) 0.5699(2) 0.6265(5) 0.0440(15) Uani 1 d . . 1 . . .
C9 C 0.6286(4) 0.5666(2) 0.5324(4) 0.0396(14) Uani 1 d . . 1 . . .
C17 C 0.4635(4) 0.6835(2) 0.5221(4) 0.0411(14) Uani 1 d . . 1 . . .
C14 C 0.5800(4) 0.4664(3) 0.3710(5) 0.0480(17) Uani 1 d . . 1 . . .
H14 H 0.5362 0.4451 0.3404 0.058 Uiso 1 calc . . 1 R . .
C22 C 0.3340(4) 0.7682(3) 0.3322(5) 0.0499(18) Uani 1 d . . 1 . . .
H22 H 0.3404 0.7874 0.2895 0.060 Uiso 1 calc . . 1 R . .
C5 C 0.8822(4) 0.6921(2) 0.6301(5) 0.0427(15) Uani 1 d . . 1 . . .
C12 C 0.7111(4) 0.4953(3) 0.4041(6) 0.061(2) Uani 1 d . . 1 . . .
H12 H 0.7586 0.4945 0.3962 0.074 Uiso 1 calc . . 1 R . .
C15 C 0.6482(4) 0.4640(2) 0.3578(4) 0.0412(15) Uani 1 d . . 1 . . .
N1 N 0.7293(14) 0.4390(6) 0.6472(13) 0.106(3) Uani 0.50 d . . 1 D U .
O13 O 0.8387(11) 0.4258(6) 0.6329(10) 0.108(3) Uani 0.50 d . . 1 D U .
C28 C 0.8458(17) 0.4924(9) 0.7030(17) 0.109(3) Uani 0.50 d . . 1 . U .
H28A H 0.8261 0.5166 0.6580 0.164 Uiso 0.50 d . . 1 R . .
H28B H 0.9051 0.4904 0.7315 0.164 Uiso 0.50 d . . 1 R . .
H28C H 0.8307 0.4983 0.7503 0.164 Uiso 0.50 d . . 1 R . .
C26 C 0.6795(14) 0.4050(8) 0.5912(17) 0.108(3) Uani 0.50 d . . 1 D U .
H26A H 0.6678 0.3842 0.6283 0.162 Uiso 0.50 d . . 1 R . .
H26B H 0.7077 0.3892 0.5637 0.162 Uiso 0.50 d . . 1 R . .
H26C H 0.6285 0.4173 0.5425 0.162 Uiso 0.50 d . . 1 R . .
C25 C 0.6874(14) 0.4659(9) 0.6797(17) 0.109(3) Uani 0.50 d . . 1 D U .
H25A H 0.6327 0.4745 0.6324 0.163 Uiso 0.50 d . . 1 R . .
H25B H 0.7212 0.4925 0.7041 0.163 Uiso 0.50 d . . 1 R . .
H25C H 0.6844 0.4504 0.7295 0.163 Uiso 0.50 d . . 1 R . .
C27 C 0.8043(17) 0.4474(9) 0.6613(17) 0.107(3) Uani 0.50 d . . 1 D U .
O15 O 0.5000 0.6423(7) 0.2500 0.089(7) Uani 0.50 d . . 2 S T P
O14 O 0.7991(10) 0.6215(6) 0.4754(12) 0.119(6) Uani 0.50 d . . 1 . . .
O17 O 0.8092(11) 0.6333(6) 0.9808(12) 0.114(6) Uani 0.50 d . . 1 D . .
O16 O 0.9343(18) 0.6632(11) 0.3812(15) 0.222(14) Uani 0.50 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.315(5) . ?
Cd1 O1 2.315(5) 2_756 ?
Cd1 O3 2.454(5) 2_756 ?
Cd1 O3 2.454(5) . ?
Cd1 O4 2.342(4) 2_756 ?
Cd1 O4 2.342(4) . ?
Cd1 O2 2.549(5) 2_756 ?
Cd1 O2 2.549(5) . ?
Cd1 C5 2.732(7) . ?
Cd1 C5 2.732(7) 2_756 ?
Cd2 Mg2 3.3056(11) . ?
Cd2 Mg1 3.273(2) . ?
Cd2 O6 2.283(5) . ?
Cd2 O9 2.418(4) . ?
Cd2 O7 2.223(4) . ?
Cd2 O8 2.230(4) . ?
Cd2 O5 2.526(5) . ?
Cd2 O10 2.315(4) . ?
Cd2 C9 2.749(6) . ?
Cd2 C17 2.708(6) . ?
Mg2 Cd2 3.3057(11) 2_656 ?
Mg2 O9 2.425(4) . ?
Mg2 O9 2.425(4) 2_656 ?
Mg2 O12 2.541(5) 7_566 ?
Mg2 O12 2.541(5) 8_566 ?
Mg2 O8 2.462(5) . ?
Mg2 O8 2.462(5) 2_656 ?
Mg1 O7 2.387(5) . ?
Mg1 O11 2.461(5) 6_566 ?
Mg1 O5 2.374(5) . ?
Mg1 O4 2.347(5) . ?
Mg1 O2 2.256(5) . ?
O6 C9 1.256(8) . ?
O1 C1 1.265(8) . ?
O9 C17 1.240(7) . ?
O7 C24 1.251(7) 8_566 ?
O11 Mg1 2.461(5) 6_565 ?
O11 C16 1.231(8) . ?
O12 Mg2 2.541(5) 7_566 ?
O12 C24 1.249(7) . ?
O8 C16 1.269(8) 6_566 ?
O5 C9 1.260(8) . ?
O3 C5 1.240(8) . ?
O4 C5 1.265(8) . ?
O10 C17 1.265(8) . ?
O2 C1 1.248(8) 2_756 ?
C19 H19 0.9500 . ?
C19 C20 1.401(8) . ?
C19 C18 1.386(8) . ?
C20 H20 0.9500 . ?
C20 C23 1.379(9) . ?
C18 C21 1.365(9) . ?
C18 C17 1.500(8) . ?
C0AA C3 1.387(9) . ?
C0AA C1AA 1.379(9) . ?
C0AA C1 1.475(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C3 H3 0.9500 . ?
C3 C1AA 1.368(10) 5_766 ?
C24 O7 1.251(7) 8_465 ?
C24 C23 1.524(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.384(9) . ?
C11 C12 1.377(10) . ?
C10 C13 1.363(9) . ?
C10 C9 1.511(8) . ?
C6 H6 0.9500 . ?
C6 C8 1.388(9) 7_666 ?
C6 C7 1.400(9) . ?
C1AA C3 1.368(10) 5_766 ?
C1AA H1AA 0.9500 . ?
C16 O8 1.269(8) 6_565 ?
C16 C15 1.513(8) . ?
C8 C6 1.388(9) 7_666 ?
C8 H8 0.9500 . ?
C8 C7 1.384(9) . ?
C7 C5 1.484(9) . ?
C23 C22 1.376(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(9) . ?
C1 O2 1.248(8) 2_756 ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C12 C15 1.384(10) . ?
N1 C26 1.37(2) . ?
N1 C25 1.38(2) . ?
N1 C27 1.31(3) . ?
O13 C27 1.15(3) . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9602 . ?
C28 H28C 0.9597 . ?
C28 C27 1.52(3) . ?
C26 H26A 0.9607 . ?
C26 H26B 0.9603 . ?
C26 H26C 0.9599 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9599 . ?
C25 H25C 0.9601 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 90.9(3) . 2_756 ?
O1 Cd1 O3 175.70(19) 2_756 . ?
O1 Cd1 O3 175.70(18) . 2_756 ?
O1 Cd1 O3 92.5(2) . . ?
O1 Cd1 O3 92.5(2) 2_756 2_756 ?
O1 Cd1 O4 128.52(16) . 2_756 ?
O1 Cd1 O4 85.84(18) . . ?
O1 Cd1 O4 128.52(16) 2_756 . ?
O1 Cd1 O4 85.84(18) 2_756 2_756 ?
O1 Cd1 O2 86.1(2) 2_756 2_756 ?
O1 Cd1 O2 86.1(2) . . ?
O1 Cd1 O2 52.96(16) 2_756 . ?
O1 Cd1 O2 52.96(16) . 2_756 ?
O1 Cd1 C5 155.93(19) 2_756 . ?
O1 Cd1 C5 89.1(2) 2_756 2_756 ?
O1 Cd1 C5 155.93(19) . 2_756 ?
O1 Cd1 C5 89.1(2) . . ?
O3 Cd1 O3 84.3(3) 2_756 . ?
O3 Cd1 O2 93.72(19) . 2_756 ?
O3 Cd1 O2 129.98(15) 2_756 2_756 ?
O3 Cd1 O2 93.72(19) 2_756 . ?
O3 Cd1 O2 129.98(15) . . ?
O3 Cd1 C5 86.7(2) . 2_756 ?
O3 Cd1 C5 86.7(2) 2_756 . ?
O3 Cd1 C5 26.98(17) . . ?
O3 Cd1 C5 26.98(17) 2_756 2_756 ?
O4 Cd1 O3 89.96(17) 2_756 . ?
O4 Cd1 O3 89.96(17) . 2_756 ?
O4 Cd1 O3 54.50(15) 2_756 2_756 ?
O4 Cd1 O3 54.50(15) . . ?
O4 Cd1 O4 133.8(2) 2_756 . ?
O4 Cd1 O2 128.56(16) . 2_756 ?
O4 Cd1 O2 75.57(15) 2_756 2_756 ?
O4 Cd1 O2 128.56(16) 2_756 . ?
O4 Cd1 O2 75.57(15) . . ?
O4 Cd1 C5 112.66(18) . 2_756 ?
O4 Cd1 C5 27.52(16) 2_756 2_756 ?
O4 Cd1 C5 27.52(16) . . ?
O4 Cd1 C5 112.66(18) 2_756 . ?
O2 Cd1 O2 123.0(3) 2_756 . ?
O2 Cd1 C5 112.61(19) . 2_756 ?
O2 Cd1 C5 103.05(17) . . ?
O2 Cd1 C5 103.05(17) 2_756 2_756 ?
O2 Cd1 C5 112.61(19) 2_756 . ?
C5 Cd1 C5 100.5(3) 2_756 . ?
Mg1 Cd2 Mg2 124.36(5) . . ?
O6 Cd2 Mg2 123.78(14) . . ?
O6 Cd2 Mg1 94.31(13) . . ?
O6 Cd2 O9 101.32(17) . . ?
O6 Cd2 O5 54.16(16) . . ?
O6 Cd2 O10 94.2(2) . . ?
O6 Cd2 C9 26.93(18) . . ?
O6 Cd2 C17 98.32(19) . . ?
O9 Cd2 Mg2 47.04(10) . . ?
O9 Cd2 Mg1 164.19(13) . . ?
O9 Cd2 O5 145.62(15) . . ?
O9 Cd2 C9 124.96(17) . . ?
O9 Cd2 C17 27.25(17) . . ?
O7 Cd2 Mg2 92.84(12) . . ?
O7 Cd2 Mg1 46.83(12) . . ?
O7 Cd2 O6 139.56(17) . . ?
O7 Cd2 O9 117.39(16) . . ?
O7 Cd2 O8 95.28(16) . . ?
O7 Cd2 O5 85.86(15) . . ?
O7 Cd2 O10 98.40(18) . . ?
O7 Cd2 C9 112.89(18) . . ?
O7 Cd2 C17 110.52(19) . . ?
O8 Cd2 Mg2 48.15(13) . . ?
O8 Cd2 Mg1 92.53(12) . . ?
O8 Cd2 O6 97.55(18) . . ?
O8 Cd2 O9 87.80(15) . . ?
O8 Cd2 O5 116.54(17) . . ?
O8 Cd2 O10 142.58(16) . . ?
O8 Cd2 C9 108.76(18) . . ?
O8 Cd2 C17 114.99(18) . . ?
O5 Cd2 Mg2 164.50(13) . . ?
O5 Cd2 Mg1 46.14(11) . . ?
O5 Cd2 C9 27.22(16) . . ?
O5 Cd2 C17 123.67(18) . . ?
O10 Cd2 Mg2 96.35(13) . . ?
O10 Cd2 Mg1 121.88(12) . . ?
O10 Cd2 O9 55.02(14) . . ?
O10 Cd2 O5 99.12(17) . . ?
O10 Cd2 C9 97.63(19) . . ?
O10 Cd2 C17 27.78(18) . . ?
C9 Cd2 Mg2 148.37(15) . . ?
C9 Cd2 Mg1 69.77(14) . . ?
C17 Cd2 Mg2 71.19(14) . . ?
C17 Cd2 Mg1 147.63(16) . . ?
C17 Cd2 C9 113.17(19) . . ?
Cd2 Mg2 Cd2 151.97(14) . 2_656 ?
O9 Mg2 Cd2 46.86(10) . . ?
O9 Mg2 Cd2 135.08(11) 2_656 . ?
O9 Mg2 Cd2 46.86(10) 2_656 2_656 ?
O9 Mg2 Cd2 135.08(11) . 2_656 ?
O9 Mg2 O9 174.2(3) 2_656 . ?
O9 Mg2 O12 81.59(16) . 8_566 ?
O9 Mg2 O12 95.23(16) 2_656 8_566 ?
O9 Mg2 O12 95.23(16) . 7_566 ?
O9 Mg2 O12 81.59(16) 2_656 7_566 ?
O9 Mg2 O8 82.60(15) . . ?
O9 Mg2 O8 101.69(16) 2_656 . ?
O9 Mg2 O8 101.69(16) . 2_656 ?
O9 Mg2 O8 82.60(15) 2_656 2_656 ?
O12 Mg2 Cd2 59.40(11) 8_566 . ?
O12 Mg2 Cd2 140.76(13) 8_566 2_656 ?
O12 Mg2 Cd2 59.40(11) 7_566 2_656 ?
O12 Mg2 Cd2 140.76(13) 7_566 . ?
O12 Mg2 O12 113.5(3) 8_566 7_566 ?
O8 Mg2 Cd2 112.50(15) 2_656 . ?
O8 Mg2 Cd2 112.50(15) . 2_656 ?
O8 Mg2 Cd2 42.43(9) 2_656 2_656 ?
O8 Mg2 Cd2 42.43(9) . . ?
O8 Mg2 O12 80.61(15) 2_656 7_566 ?
O8 Mg2 O12 80.61(15) . 8_566 ?
O8 Mg2 O12 165.3(2) . 7_566 ?
O8 Mg2 O12 165.3(2) 2_656 8_566 ?
O8 Mg2 O8 85.6(2) . 2_656 ?
O7 Mg1 Cd2 42.78(10) . . ?
O7 Mg1 O11 80.61(18) . 6_566 ?
O11 Mg1 Cd2 59.65(13) 6_566 . ?
O5 Mg1 Cd2 50.11(12) . . ?
O5 Mg1 O7 85.85(17) . . ?
O5 Mg1 O11 84.0(2) . 6_566 ?
O4 Mg1 Cd2 115.87(13) . . ?
O4 Mg1 O7 92.15(18) . . ?
O4 Mg1 O11 172.5(2) . 6_566 ?
O4 Mg1 O5 97.43(19) . . ?
O2 Mg1 Cd2 161.93(17) . . ?
O2 Mg1 O7 136.9(2) . . ?
O2 Mg1 O11 102.6(2) . 6_566 ?
O2 Mg1 O5 137.1(2) . . ?
O2 Mg1 O4 81.35(18) . . ?
C9 O6 Cd2 97.7(4) . . ?
C1 O1 Cd1 98.7(4) . . ?
Cd2 O9 Mg2 86.09(14) . . ?
C17 O9 Cd2 89.5(4) . . ?
C17 O9 Mg2 147.5(5) . . ?
Cd2 O7 Mg1 90.39(16) . . ?
C24 O7 Cd2 111.4(4) 8_566 . ?
C24 O7 Mg1 146.3(4) 8_566 . ?
C16 O11 Mg1 146.9(5) . 6_565 ?
C24 O12 Mg2 141.3(5) . 7_566 ?
Cd2 O8 Mg2 89.42(15) . . ?
C16 O8 Cd2 109.2(4) 6_566 . ?
C16 O8 Mg2 151.2(4) 6_566 . ?
Mg1 O5 Cd2 83.75(15) . . ?
C9 O5 Cd2 86.3(4) . . ?
C9 O5 Mg1 143.7(5) . . ?
C5 O3 Cd1 89.1(4) . . ?
Cd1 O4 Mg1 102.13(16) . . ?
C5 O4 Cd1 93.7(4) . . ?
C5 O4 Mg1 162.3(4) . . ?
C17 O10 Cd2 93.6(4) . . ?
Mg1 O2 Cd1 98.61(18) . . ?
C1 O2 Cd1 88.1(4) 2_756 . ?
C1 O2 Mg1 166.7(5) 2_756 . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(6) . . ?
C19 C20 H20 119.8 . . ?
C23 C20 C19 120.4(6) . . ?
C23 C20 H20 119.8 . . ?
C19 C18 C17 120.0(6) . . ?
C21 C18 C19 118.3(6) . . ?
C21 C18 C17 121.7(6) . . ?
C3 C0AA C1 121.0(6) . . ?
C1AA C0AA C3 117.7(6) . . ?
C1AA C0AA C1 121.2(6) . . ?
C18 C21 H21 118.8 . . ?
C18 C21 C22 122.3(6) . . ?
C22 C21 H21 118.8 . . ?
C0AA C3 H3 119.8 . . ?
C1AA C3 C0AA 120.3(7) 5_766 . ?
C1AA C3 H3 119.8 5_766 . ?
O7 C24 C23 115.9(5) 8_465 . ?
O12 C24 O7 125.2(6) . 8_465 ?
O12 C24 C23 118.9(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(6) . . ?
C11 C10 C9 120.6(6) . . ?
C13 C10 C11 118.8(6) . . ?
C13 C10 C9 120.5(6) . . ?
C8 C6 H6 119.9 7_666 . ?
C8 C6 C7 120.2(6) 7_666 . ?
C7 C6 H6 119.9 . . ?
C0AA C1AA H1AA 119.0 . . ?
C3 C1AA C0AA 121.9(7) 5_766 . ?
C3 C1AA H1AA 119.0 5_766 . ?
O11 C16 O8 124.7(6) . 6_565 ?
O11 C16 C15 119.1(6) . . ?
O8 C16 C15 116.2(5) 6_565 . ?
C6 C8 H8 119.6 7_666 . ?
C7 C8 C6 120.8(6) . 7_666 ?
C7 C8 H8 119.6 . . ?
C6 C7 C5 120.2(6) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 C5 120.9(6) . . ?
C20 C23 C24 120.6(5) . . ?
C22 C23 C20 119.2(6) . . ?
C22 C23 C24 120.2(6) . . ?
C10 C13 H13 119.6 . . ?
C10 C13 C14 120.9(6) . . ?
C14 C13 H13 119.6 . . ?
O1 C1 C0AA 119.1(6) . . ?
O2 C1 O1 120.2(6) 2_756 . ?
O2 C1 C0AA 120.6(6) 2_756 . ?
O6 C9 Cd2 55.4(3) . . ?
O6 C9 O5 121.9(6) . . ?
O6 C9 C10 118.3(6) . . ?
O5 C9 Cd2 66.5(3) . . ?
O5 C9 C10 119.8(6) . . ?
C10 C9 Cd2 173.6(4) . . ?
O9 C17 Cd2 63.2(3) . . ?
O9 C17 O10 121.8(6) . . ?
O9 C17 C18 121.0(6) . . ?
O10 C17 Cd2 58.6(3) . . ?
O10 C17 C18 117.2(6) . . ?
C18 C17 Cd2 175.6(5) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
O3 C5 Cd1 63.9(4) . . ?
O3 C5 O4 122.7(6) . . ?
O3 C5 C7 119.2(6) . . ?
O4 C5 Cd1 58.8(3) . . ?
O4 C5 C7 118.0(6) . . ?
C7 C5 Cd1 176.3(5) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C15 120.8(6) . . ?
C15 C12 H12 119.6 . . ?
C14 C15 C16 121.2(6) . . ?
C12 C15 C16 121.0(6) . . ?
C12 C15 C14 117.8(6) . . ?
C26 N1 C25 111(2) . . ?
C27 N1 C26 124.2(16) . . ?
C27 N1 C25 124.6(16) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 112.8 . . ?
C27 C28 H28B 111.8 . . ?
C27 C28 H28C 103.7 . . ?
N1 C26 H26A 109.3 . . ?
N1 C26 H26B 109.0 . . ?
N1 C26 H26C 110.2 . . ?
H26A C26 H26B 109.4 . . ?
H26A C26 H26C 109.4 . . ?
H26B C26 H26C 109.5 . . ?
N1 C25 H25A 114.1 . . ?
N1 C25 H25B 104.7 . . ?
N1 C25 H25C 109.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C27 C28 120(2) . . ?
O13 C27 N1 125(2) . . ?
O13 C27 C28 114(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -1.2(8) . . . 2_756 ?
Cd1 O1 C1 C0AA 176.2(5) . . . . ?
Cd1 O3 C5 O4 -0.1(8) . . . . ?
Cd1 O3 C5 C7 -177.6(6) . . . . ?
Cd1 O4 C5 O3 0.1(8) . . . . ?
Cd1 O4 C5 C7 177.7(6) . . . . ?
Cd2 Mg2 O9 Cd2 -140.7(2) 2_656 . . . ?
Cd2 Mg2 O9 C17 -82.9(8) . . . . ?
Cd2 Mg2 O9 C17 136.4(7) 2_656 . . . ?
Cd2 Mg2 O8 Cd2 164.35(8) 2_656 . . . ?
Cd2 Mg2 O8 C16 131.7(9) . . . 6_566 ?
Cd2 Mg2 O8 C16 -64.0(8) 2_656 . . 6_566 ?
Cd2 Mg1 O7 C24 131.8(8) . . . 8_566 ?
Cd2 Mg1 O5 C9 -74.9(7) . . . . ?
Cd2 Mg1 O4 Cd1 -173.28(11) . . . . ?
Cd2 Mg1 O4 C5 -20.7(16) . . . . ?
Cd2 Mg1 O2 Cd1 -174.4(5) . . . . ?
Cd2 Mg1 O2 C1 66(2) . . . 2_756 ?
Cd2 O6 C9 O5 -0.6(7) . . . . ?
Cd2 O6 C9 C10 -179.5(5) . . . . ?
Cd2 O9 C17 O10 -1.9(7) . . . . ?
Cd2 O9 C17 C18 178.9(6) . . . . ?
Cd2 O5 C9 O6 0.5(7) . . . . ?
Cd2 O5 C9 C10 179.4(6) . . . . ?
Cd2 O10 C17 O9 1.9(7) . . . . ?
Cd2 O10 C17 C18 -178.7(5) . . . . ?
Mg2 Cd2 Mg1 O7 -56.01(18) . . . . ?
Mg2 Cd2 Mg1 O11 54.7(2) . . . 6_566 ?
Mg2 Cd2 Mg1 O5 164.14(19) . . . . ?
Mg2 Cd2 Mg1 O4 -118.46(17) . . . . ?
Mg2 Cd2 Mg1 O2 43.0(6) . . . . ?
Mg2 Cd2 O6 C9 -160.9(4) . . . . ?
Mg2 Cd2 O9 C17 147.8(5) . . . . ?
Mg2 Cd2 O7 Mg1 136.74(13) . . . . ?
Mg2 Cd2 O7 C24 -16.9(4) . . . 8_566 ?
Mg2 Cd2 O8 C16 -157.6(5) . . . 6_566 ?
Mg2 Cd2 O5 Mg1 -57.6(5) . . . . ?
Mg2 Cd2 O5 C9 87.5(6) . . . . ?
Mg2 Cd2 O10 C17 -24.9(4) . . . . ?
Mg2 Cd2 C9 O6 31.2(6) . . . . ?
Mg2 Cd2 C9 O5 -149.4(3) . . . . ?
Mg2 Cd2 C9 C10 35(4) . . . . ?
Mg2 Cd2 C17 O9 -24.4(3) . . . . ?
Mg2 Cd2 C17 O10 153.8(5) . . . . ?
Mg2 Cd2 C17 C18 169(6) . . . . ?
Mg2 O9 C17 Cd2 81.9(7) . . . . ?
Mg2 O9 C17 O10 80.1(10) . . . . ?
Mg2 O9 C17 C18 -99.2(8) . . . . ?
Mg2 O12 C24 O7 -36.6(11) 7_566 . . 8_465 ?
Mg2 O12 C24 C23 142.6(5) 7_566 . . . ?
Mg1 Cd2 Mg2 Cd2 -89.31(8) . . . 2_656 ?
Mg1 Cd2 Mg2 O9 162.94(17) . . . . ?
Mg1 Cd2 Mg2 O9 -9.5(3) . . . 2_656 ?
Mg1 Cd2 Mg2 O12 54.20(17) . . . 8_566 ?
Mg1 Cd2 Mg2 O12 144.7(2) . . . 7_566 ?
Mg1 Cd2 Mg2 O8 -112.09(12) . . . 2_656 ?
Mg1 Cd2 Mg2 O8 -57.28(18) . . . . ?
Mg1 Cd2 O6 C9 -23.9(4) . . . . ?
Mg1 Cd2 O9 Mg2 -62.7(4) . . . . ?
Mg1 Cd2 O9 C17 85.0(5) . . . . ?
Mg1 Cd2 O7 C24 -153.6(5) . . . 8_566 ?
Mg1 Cd2 O8 Mg2 135.95(12) . . . . ?
Mg1 Cd2 O8 C16 -21.6(4) . . . 6_566 ?
Mg1 Cd2 O5 C9 145.1(5) . . . . ?
Mg1 Cd2 O10 C17 -162.4(4) . . . . ?
Mg1 Cd2 C9 O6 154.5(5) . . . . ?
Mg1 Cd2 C9 O5 -26.1(3) . . . . ?
Mg1 Cd2 C9 C10 158(4) . . . . ?
Mg1 Cd2 C17 O9 -149.5(3) . . . . ?
Mg1 Cd2 C17 O10 28.6(6) . . . . ?
Mg1 Cd2 C17 C18 43(6) . . . . ?
Mg1 O11 C16 O8 -17.4(15) 6_565 . . 6_565 ?
Mg1 O11 C16 C15 164.3(7) 6_565 . . . ?
Mg1 O5 C9 Cd2 74.1(6) . . . . ?
Mg1 O5 C9 O6 74.7(10) . . . . ?
Mg1 O5 C9 C10 -106.4(8) . . . . ?
Mg1 O4 C5 Cd1 -153.2(16) . . . . ?
Mg1 O4 C5 O3 -153.1(11) . . . . ?
Mg1 O4 C5 C7 24.5(19) . . . . ?
O6 Cd2 Mg2 Cd2 35.22(17) . . . 2_656 ?
O6 Cd2 Mg2 O9 -72.5(2) . . . . ?
O6 Cd2 Mg2 O9 115.0(3) . . . 2_656 ?
O6 Cd2 Mg2 O12 -90.8(3) . . . 7_566 ?
O6 Cd2 Mg2 O12 178.7(2) . . . 8_566 ?
O6 Cd2 Mg2 O8 67.2(2) . . . . ?
O6 Cd2 Mg2 O8 12.4(2) . . . 2_656 ?
O6 Cd2 Mg1 O7 167.4(2) . . . . ?
O6 Cd2 Mg1 O11 -81.9(2) . . . 6_566 ?
O6 Cd2 Mg1 O5 27.5(2) . . . . ?
O6 Cd2 Mg1 O4 104.9(2) . . . . ?
O6 Cd2 Mg1 O2 -93.7(6) . . . . ?
O6 Cd2 O9 Mg2 126.04(19) . . . . ?
O6 Cd2 O9 C17 -86.2(4) . . . . ?
O6 Cd2 O7 Mg1 -19.7(3) . . . . ?
O6 Cd2 O7 C24 -173.3(4) . . . 8_566 ?
O6 Cd2 O8 Mg2 -129.35(16) . . . . ?
O6 Cd2 O8 C16 73.1(4) . . . 6_566 ?
O6 Cd2 O5 Mg1 -145.4(3) . . . . ?
O6 Cd2 O5 C9 -0.3(4) . . . . ?
O6 Cd2 O10 C17 99.8(4) . . . . ?
O6 Cd2 C9 O5 179.4(7) . . . . ?
O6 Cd2 C9 C10 4(4) . . . . ?
O6 Cd2 C17 O9 98.6(4) . . . . ?
O6 Cd2 C17 O10 -83.3(4) . . . . ?
O6 Cd2 C17 C18 -68(6) . . . . ?
O1 Cd1 O1 C1 -83.9(5) 2_756 . . . ?
O1 Cd1 O3 C5 -136(2) 2_756 . . . ?
O1 Cd1 O3 C5 83.2(5) . . . . ?
O1 Cd1 O4 Mg1 75.8(2) . . . . ?
O1 Cd1 O4 Mg1 -12.0(3) 2_756 . . . ?
O1 Cd1 O4 C5 -96.1(4) . . . . ?
O1 Cd1 O4 C5 176.1(4) 2_756 . . . ?
O1 Cd1 O2 Mg1 -169.1(3) 2_756 . . . ?
O1 Cd1 O2 Mg1 -75.1(2) . . . . ?
O1 Cd1 O2 C1 93.4(4) . . . 2_756 ?
O1 Cd1 O2 C1 -0.6(4) 2_756 . . 2_756 ?
O1 Cd1 C5 O3 172.6(5) 2_756 . . . ?
O1 Cd1 C5 O3 -97.2(5) . . . . ?
O1 Cd1 C5 O4 -7.5(8) 2_756 . . . ?
O1 Cd1 C5 O4 82.7(4) . . . . ?
O1 Cd1 C5 C7 50(8) . . . . ?
O1 Cd1 C5 C7 -41(8) 2_756 . . . ?
O9 Cd2 Mg2 Cd2 107.75(17) . . . 2_656 ?
O9 Cd2 Mg2 O9 -172.4(4) . . . 2_656 ?
O9 Cd2 Mg2 O12 -108.7(2) . . . 8_566 ?
O9 Cd2 Mg2 O12 -18.2(3) . . . 7_566 ?
O9 Cd2 Mg2 O8 84.97(19) . . . 2_656 ?
O9 Cd2 Mg2 O8 139.8(2) . . . . ?
O9 Cd2 Mg1 O7 -4.0(4) . . . . ?
O9 Cd2 Mg1 O11 106.8(4) . . . 6_566 ?
O9 Cd2 Mg1 O5 -143.8(4) . . . . ?
O9 Cd2 Mg1 O4 -66.4(4) . . . . ?
O9 Cd2 Mg1 O2 95.0(7) . . . . ?
O9 Cd2 O6 C9 153.7(4) . . . . ?
O9 Cd2 O7 Mg1 178.77(13) . . . . ?
O9 Cd2 O7 C24 25.2(5) . . . 8_566 ?
O9 Cd2 O8 Mg2 -28.22(16) . . . . ?
O9 Cd2 O8 C16 174.2(4) . . . 6_566 ?
O9 Cd2 O5 Mg1 163.5(2) . . . . ?
O9 Cd2 O5 C9 -51.5(5) . . . . ?
O9 Cd2 O10 C17 -1.0(4) . . . . ?
O9 Cd2 C9 O6 -32.1(5) . . . . ?
O9 Cd2 C9 O5 147.4(3) . . . . ?
O9 Cd2 C9 C10 -28(4) . . . . ?
O9 Cd2 C17 O10 178.2(7) . . . . ?
O9 Cd2 C17 C18 -167(6) . . . . ?
O9 Mg2 O9 Cd2 112.30(11) 2_656 . . . ?
O9 Mg2 O9 C17 29.4(8) 2_656 . . . ?
O9 Mg2 O8 Cd2 -147.72(16) 2_656 . . . ?
O9 Mg2 O8 Cd2 28.37(16) . . . . ?
O9 Mg2 O8 C16 -16.0(9) 2_656 . . 6_566 ?
O9 Mg2 O8 C16 160.1(8) . . . 6_566 ?
O7 Cd2 Mg2 Cd2 -126.57(12) . . . 2_656 ?
O7 Cd2 Mg2 O9 125.7(2) . . . . ?
O7 Cd2 Mg2 O9 -46.8(3) . . . 2_656 ?
O7 Cd2 Mg2 O12 16.94(19) . . . 8_566 ?
O7 Cd2 Mg2 O12 107.5(3) . . . 7_566 ?
O7 Cd2 Mg2 O8 -149.36(17) . . . 2_656 ?
O7 Cd2 Mg2 O8 -94.54(19) . . . . ?
O7 Cd2 Mg1 O11 110.8(2) . . . 6_566 ?
O7 Cd2 Mg1 O5 -139.8(2) . . . . ?
O7 Cd2 Mg1 O4 -62.4(2) . . . . ?
O7 Cd2 Mg1 O2 99.0(6) . . . . ?
O7 Cd2 O6 C9 -9.7(6) . . . . ?
O7 Cd2 O9 Mg2 -66.0(2) . . . . ?
O7 Cd2 O9 C17 81.7(4) . . . . ?
O7 Cd2 O8 Mg2 89.09(16) . . . . ?
O7 Cd2 O8 C16 -68.5(4) . . . 6_566 ?
O7 Cd2 O5 Mg1 28.13(17) . . . . ?
O7 Cd2 O5 C9 173.2(4) . . . . ?
O7 Cd2 O10 C17 -118.7(4) . . . . ?
O7 Cd2 C9 O6 173.2(4) . . . . ?
O7 Cd2 C9 O5 -7.4(4) . . . . ?
O7 Cd2 C9 C10 177(4) . . . . ?
O7 Cd2 C17 O9 -110.2(4) . . . . ?
O7 Cd2 C17 O10 67.9(4) . . . . ?
O7 Cd2 C17 C18 83(6) . . . . ?
O7 Mg1 O5 Cd2 -26.05(15) . . . . ?
O7 Mg1 O5 C9 -101.0(7) . . . . ?
O7 Mg1 O4 Cd1 149.67(17) . . . . ?
O7 Mg1 O4 C5 -57.8(15) . . . . ?
O7 Mg1 O2 Cd1 -95.2(3) . . . . ?
O7 Mg1 O2 C1 145(2) . . . 2_756 ?
O7 C24 C23 C20 172.6(6) 8_465 . . . ?
O7 C24 C23 C22 -7.0(9) 8_465 . . . ?
O11 Mg1 O7 Cd2 -54.88(18) 6_566 . . . ?
O11 Mg1 O7 C24 76.9(8) 6_566 . . 8_566 ?
O11 Mg1 O5 Cd2 54.92(17) 6_566 . . . ?
O11 Mg1 O5 C9 -20.0(7) 6_566 . . . ?
O11 Mg1 O4 Cd1 135.1(15) 6_566 . . . ?
O11 Mg1 O4 C5 -72(2) 6_566 . . . ?
O11 Mg1 O2 Cd1 175.2(2) 6_566 . . . ?
O11 Mg1 O2 C1 55(2) 6_566 . . 2_756 ?
O11 C16 C15 C14 179.6(7) . . . . ?
O11 C16 C15 C12 1.7(11) . . . . ?
O12 Mg2 O9 Cd2 55.49(16) 8_566 . . . ?
O12 Mg2 O9 Cd2 168.54(18) 7_566 . . . ?
O12 Mg2 O9 C17 -27.4(8) 8_566 . . . ?
O12 Mg2 O9 C17 85.6(8) 7_566 . . . ?
O12 Mg2 O8 Cd2 110.7(6) 7_566 . . . ?
O12 Mg2 O8 Cd2 -54.27(15) 8_566 . . . ?
O12 Mg2 O8 C16 77.4(8) 8_566 . . 6_566 ?
O12 Mg2 O8 C16 -117.6(9) 7_566 . . 6_566 ?
O12 C24 C23 C20 -6.7(10) . . . . ?
O12 C24 C23 C22 173.8(7) . . . . ?
O8 Cd2 Mg2 Cd2 -32.03(15) . . . 2_656 ?
O8 Cd2 Mg2 O9 -139.8(2) . . . . ?
O8 Cd2 Mg2 O9 47.8(3) . . . 2_656 ?
O8 Cd2 Mg2 O12 111.5(2) . . . 8_566 ?
O8 Cd2 Mg2 O12 -158.0(3) . . . 7_566 ?
O8 Cd2 Mg2 O8 -54.8(3) . . . 2_656 ?
O8 Cd2 Mg1 O7 -94.86(19) . . . . ?
O8 Cd2 Mg1 O11 15.9(2) . . . 6_566 ?
O8 Cd2 Mg1 O5 125.3(2) . . . . ?
O8 Cd2 Mg1 O4 -157.3(2) . . . . ?
O8 Cd2 Mg1 O2 4.1(6) . . . . ?
O8 Cd2 O6 C9 -117.1(4) . . . . ?
O8 Cd2 O9 Mg2 28.77(18) . . . . ?
O8 Cd2 O9 C17 176.5(4) . . . . ?
O8 Cd2 O7 Mg1 88.52(16) . . . . ?
O8 Cd2 O7 C24 -65.1(4) . . . 8_566 ?
O8 Cd2 O5 Mg1 -65.7(2) . . . . ?
O8 Cd2 O5 C9 79.3(4) . . . . ?
O8 Cd2 O10 C17 -8.5(6) . . . . ?
O8 Cd2 C9 O6 68.8(5) . . . . ?
O8 Cd2 C9 O5 -111.8(4) . . . . ?
O8 Cd2 C9 C10 73(4) . . . . ?
O8 Cd2 C17 O9 -3.8(4) . . . . ?
O8 Cd2 C17 O10 174.3(4) . . . . ?
O8 Cd2 C17 C18 -171(6) . . . . ?
O8 Mg2 O9 Cd2 -26.06(14) . . . . ?
O8 Mg2 O9 Cd2 -109.98(16) 2_656 . . . ?
O8 Mg2 O9 C17 167.1(8) 2_656 . . . ?
O8 Mg2 O9 C17 -109.0(8) . . . . ?
O8 Mg2 O8 Cd2 130.78(19) 2_656 . . . ?
O8 Mg2 O8 C16 -97.5(8) 2_656 . . 6_566 ?
O8 C16 C15 C14 1.1(10) 6_565 . . . ?
O8 C16 C15 C12 -176.8(7) 6_565 . . . ?
O5 Cd2 Mg2 Cd2 -41.8(4) . . . 2_656 ?
O5 Cd2 Mg2 O9 38.0(6) . . . 2_656 ?
O5 Cd2 Mg2 O9 -149.6(4) . . . . ?
O5 Cd2 Mg2 O12 101.7(5) . . . 8_566 ?
O5 Cd2 Mg2 O12 -167.8(4) . . . 7_566 ?
O5 Cd2 Mg2 O8 -64.6(4) . . . 2_656 ?
O5 Cd2 Mg2 O8 -9.8(5) . . . . ?
O5 Cd2 Mg1 O7 139.8(2) . . . . ?
O5 Cd2 Mg1 O11 -109.4(3) . . . 6_566 ?
O5 Cd2 Mg1 O4 77.4(2) . . . . ?
O5 Cd2 Mg1 O2 -121.2(7) . . . . ?
O5 Cd2 O6 C9 0.3(4) . . . . ?
O5 Cd2 O9 Mg2 166.1(2) . . . . ?
O5 Cd2 O9 C17 -46.1(5) . . . . ?
O5 Cd2 O7 Mg1 -27.79(17) . . . . ?
O5 Cd2 O7 C24 178.6(4) . . . 8_566 ?
O5 Cd2 O8 Mg2 177.09(13) . . . . ?
O5 Cd2 O8 C16 19.5(5) . . . 6_566 ?
O5 Cd2 O10 C17 154.2(4) . . . . ?
O5 Cd2 C9 O6 -179.4(7) . . . . ?
O5 Cd2 C9 C10 -176(4) . . . . ?
O5 Cd2 C17 O9 150.7(3) . . . . ?
O5 Cd2 C17 O10 -31.1(5) . . . . ?
O5 Cd2 C17 C18 -16(6) . . . . ?
O5 Mg1 O7 Cd2 29.74(17) . . . . ?
O5 Mg1 O7 C24 161.5(7) . . . 8_566 ?
O5 Mg1 O4 Cd1 -124.24(19) . . . . ?
O5 Mg1 O4 C5 28.3(15) . . . . ?
O5 Mg1 O2 Cd1 80.3(3) . . . . ?
O5 Mg1 O2 C1 -39(2) . . . 2_756 ?
O3 Cd1 O1 C1 135(2) 2_756 . . . ?
O3 Cd1 O1 C1 93.4(5) . . . . ?
O3 Cd1 O3 C5 -94.0(5) 2_756 . . . ?
O3 Cd1 O4 Mg1 -105.1(2) 2_756 . . . ?
O3 Cd1 O4 Mg1 171.9(3) . . . . ?
O3 Cd1 O4 C5 -0.1(4) . . . . ?
O3 Cd1 O4 C5 83.0(4) 2_756 . . . ?
O3 Cd1 O2 Mg1 100.6(2) 2_756 . . . ?
O3 Cd1 O2 Mg1 14.9(4) . . . . ?
O3 Cd1 O2 C1 -90.9(4) 2_756 . . 2_756 ?
O3 Cd1 O2 C1 -176.6(4) . . . 2_756 ?
O3 Cd1 C5 O3 83.9(5) 2_756 . . . ?
O3 Cd1 C5 O4 179.9(7) . . . . ?
O3 Cd1 C5 O4 -96.2(4) 2_756 . . . ?
O3 Cd1 C5 C7 -129(8) 2_756 . . . ?
O3 Cd1 C5 C7 147(8) . . . . ?
O4 Cd1 O1 C1 147.6(5) . . . . ?
O4 Cd1 O1 C1 1.5(6) 2_756 . . . ?
O4 Cd1 O3 C5 -148.3(5) 2_756 . . . ?
O4 Cd1 O3 C5 0.1(4) . . . . ?
O4 Cd1 O4 Mg1 -141.42(19) 2_756 . . . ?
O4 Cd1 O4 C5 46.7(4) 2_756 . . . ?
O4 Cd1 O2 Mg1 146.75(18) 2_756 . . . ?
O4 Cd1 O2 Mg1 11.6(2) . . . . ?
O4 Cd1 O2 C1 -179.9(5) . . . 2_756 ?
O4 Cd1 O2 C1 -44.8(5) 2_756 . . 2_756 ?
O4 Cd1 C5 O3 -179.9(7) . . . . ?
O4 Cd1 C5 O3 34.7(5) 2_756 . . . ?
O4 Cd1 C5 O4 -145.4(3) 2_756 . . . ?
O4 Cd1 C5 C7 -179(100) 2_756 . . . ?
O4 Cd1 C5 C7 -33(7) . . . . ?
O4 Mg1 O7 Cd2 127.03(17) . . . . ?
O4 Mg1 O7 C24 -101.2(7) . . . 8_566 ?
O4 Mg1 O5 Cd2 -117.68(16) . . . . ?
O4 Mg1 O5 C9 167.4(7) . . . . ?
O4 Mg1 O2 Cd1 -11.30(19) . . . . ?
O4 Mg1 O2 C1 -131(2) . . . 2_756 ?
O10 Cd2 Mg2 Cd2 134.65(14) . . . 2_656 ?
O10 Cd2 Mg2 O9 26.9(2) . . . . ?
O10 Cd2 Mg2 O9 -145.5(3) . . . 2_656 ?
O10 Cd2 Mg2 O12 -81.8(2) . . . 8_566 ?
O10 Cd2 Mg2 O12 8.7(3) . . . 7_566 ?
O10 Cd2 Mg2 O8 111.87(18) . . . 2_656 ?
O10 Cd2 Mg2 O8 166.7(2) . . . . ?
O10 Cd2 Mg1 O7 69.7(2) . . . . ?
O10 Cd2 Mg1 O11 -179.6(2) . . . 6_566 ?
O10 Cd2 Mg1 O5 -70.2(2) . . . . ?
O10 Cd2 Mg1 O4 7.2(2) . . . . ?
O10 Cd2 Mg1 O2 168.6(6) . . . . ?
O10 Cd2 O6 C9 98.5(4) . . . . ?
O10 Cd2 O9 Mg2 -146.7(3) . . . . ?
O10 Cd2 O9 C17 1.1(4) . . . . ?
O10 Cd2 O7 Mg1 -126.41(17) . . . . ?
O10 Cd2 O7 C24 80.0(4) . . . 8_566 ?
O10 Cd2 O8 Mg2 -22.1(3) . . . . ?
O10 Cd2 O8 C16 -179.7(4) . . . 6_566 ?
O10 Cd2 O5 Mg1 125.99(19) . . . . ?
O10 Cd2 O5 C9 -89.0(4) . . . . ?
O10 Cd2 C9 O6 -84.3(4) . . . . ?
O10 Cd2 C9 O5 95.1(4) . . . . ?
O10 Cd2 C9 C10 -80(4) . . . . ?
O10 Cd2 C17 O9 -178.2(7) . . . . ?
O10 Cd2 C17 C18 15(6) . . . . ?
O2 Cd1 O1 C1 0.6(4) 2_756 . . . ?
O2 Cd1 O1 C1 -136.7(5) . . . . ?
O2 Cd1 O3 C5 136.2(5) 2_756 . . . ?
O2 Cd1 O3 C5 -3.9(6) . . . . ?
O2 Cd1 O4 Mg1 -11.24(19) . . . . ?
O2 Cd1 O4 Mg1 109.7(2) 2_756 . . . ?
O2 Cd1 O4 C5 -62.2(5) 2_756 . . . ?
O2 Cd1 O4 C5 176.8(4) . . . . ?
O2 Cd1 O2 Mg1 -115.3(2) 2_756 . . . ?
O2 Cd1 O2 C1 53.2(4) 2_756 . . 2_756 ?
O2 Cd1 C5 O3 176.9(5) . . . . ?
O2 Cd1 C5 O3 -48.5(5) 2_756 . . . ?
O2 Cd1 C5 O4 131.5(4) 2_756 . . . ?
O2 Cd1 C5 O4 -3.1(4) . . . . ?
O2 Cd1 C5 C7 -36(8) . . . . ?
O2 Cd1 C5 C7 98(8) 2_756 . . . ?
O2 Mg1 O7 Cd2 -153.3(2) . . . . ?
O2 Mg1 O7 C24 -21.6(9) . . . 8_566 ?
O2 Mg1 O5 Cd2 157.0(3) . . . . ?
O2 Mg1 O5 C9 82.1(8) . . . . ?
O2 Mg1 O4 Cd1 12.5(2) . . . . ?
O2 Mg1 O4 C5 165.0(15) . . . . ?
C19 C20 C23 C24 -178.0(6) . . . . ?
C19 C20 C23 C22 1.5(10) . . . . ?
C19 C18 C21 C22 1.6(12) . . . . ?
C19 C18 C17 Cd2 158(6) . . . . ?
C19 C18 C17 O9 -8.4(10) . . . . ?
C19 C18 C17 O10 172.2(7) . . . . ?
C20 C19 C18 C21 -0.6(11) . . . . ?
C20 C19 C18 C17 -179.4(6) . . . . ?
C20 C23 C22 C21 -0.6(11) . . . . ?
C18 C19 C20 C23 -0.9(10) . . . . ?
C18 C21 C22 C23 -1.1(13) . . . . ?
C21 C18 C17 Cd2 -21(7) . . . . ?
C21 C18 C17 O9 172.9(7) . . . . ?
C21 C18 C17 O10 -6.4(11) . . . . ?
C3 C0AA C1AA C3 1.0(14) . . . 5_766 ?
C3 C0AA C1 O1 172.0(7) . . . . ?
C3 C0AA C1 O2 -10.6(11) . . . 2_756 ?
C24 C23 C22 C21 179.0(7) . . . . ?
C11 C10 C13 C14 1.2(12) . . . . ?
C11 C10 C9 Cd2 170(4) . . . . ?
C11 C10 C9 O6 173.9(7) . . . . ?
C11 C10 C9 O5 -5.0(11) . . . . ?
C11 C12 C15 C16 178.2(8) . . . . ?
C11 C12 C15 C14 0.2(13) . . . . ?
C10 C11 C12 C15 -0.2(14) . . . . ?
C10 C13 C14 C15 -1.2(12) . . . . ?
C6 C8 C7 C6 0.2(13) 7_666 . . . ?
C6 C8 C7 C5 -178.9(7) 7_666 . . . ?
C6 C7 C5 Cd1 -154(7) . . . . ?
C6 C7 C5 O3 -8.8(11) . . . . ?
C6 C7 C5 O4 173.5(7) . . . . ?
C1AA C0AA C3 C1AA -1.0(14) . . . 5_766 ?
C1AA C0AA C1 O1 -5.8(11) . . . . ?
C1AA C0AA C1 O2 171.6(7) . . . 2_756 ?
C8 C6 C7 C8 -0.2(13) 7_666 . . . ?
C8 C6 C7 C5 178.9(7) 7_666 . . . ?
C8 C7 C5 Cd1 25(8) . . . . ?
C8 C7 C5 O3 170.3(8) . . . . ?
C8 C7 C5 O4 -7.4(11) . . . . ?
C13 C10 C9 Cd2 -6(5) . . . . ?
C13 C10 C9 O6 -2.1(10) . . . . ?
C13 C10 C9 O5 179.0(7) . . . . ?
C13 C14 C15 C16 -177.5(7) . . . . ?
C13 C14 C15 C12 0.5(12) . . . . ?
C1 C0AA C3 C1AA -178.8(7) . . . 5_766 ?
C1 C0AA C1AA C3 178.9(7) . . . 5_766 ?
C9 Cd2 Mg2 Cd2 18.8(3) . . . 2_656 ?
C9 Cd2 Mg2 O9 -88.9(3) . . . . ?
C9 Cd2 Mg2 O9 98.6(3) . . . 2_656 ?
C9 Cd2 Mg2 O12 162.3(3) . . . 8_566 ?
C9 Cd2 Mg2 O12 -107.1(4) . . . 7_566 ?
C9 Cd2 Mg2 O8 50.9(3) . . . . ?
C9 Cd2 Mg2 O8 -3.9(3) . . . 2_656 ?
C9 Cd2 Mg1 O7 156.1(2) . . . . ?
C9 Cd2 Mg1 O11 -93.2(2) . . . 6_566 ?
C9 Cd2 Mg1 O5 16.2(2) . . . . ?
C9 Cd2 Mg1 O4 93.6(2) . . . . ?
C9 Cd2 Mg1 O2 -105.0(6) . . . . ?
C9 Cd2 O9 Mg2 140.2(2) . . . . ?
C9 Cd2 O9 C17 -72.0(4) . . . . ?
C9 Cd2 O7 Mg1 -24.4(2) . . . . ?
C9 Cd2 O7 C24 -178.0(4) . . . 8_566 ?
C9 Cd2 O8 Mg2 -154.56(16) . . . . ?
C9 Cd2 O8 C16 47.9(5) . . . 6_566 ?
C9 Cd2 O5 Mg1 -145.1(5) . . . . ?
C9 Cd2 O10 C17 126.7(4) . . . . ?
C9 Cd2 C17 O9 122.0(4) . . . . ?
C9 Cd2 C17 O10 -59.8(5) . . . . ?
C9 Cd2 C17 C18 -45(6) . . . . ?
C9 C10 C13 C14 177.3(7) . . . . ?
C17 Cd2 Mg2 Cd2 122.70(15) . . . 2_656 ?
C17 Cd2 Mg2 O9 -157.5(3) . . . 2_656 ?
C17 Cd2 Mg2 O9 14.9(2) . . . . ?
C17 Cd2 Mg2 O12 -3.3(3) . . . 7_566 ?
C17 Cd2 Mg2 O12 -93.8(2) . . . 8_566 ?
C17 Cd2 Mg2 O8 99.92(19) . . . 2_656 ?
C17 Cd2 Mg2 O8 154.7(2) . . . . ?
C17 Cd2 Mg1 O7 54.4(3) . . . . ?
C17 Cd2 Mg1 O11 165.2(3) . . . 6_566 ?
C17 Cd2 Mg1 O5 -85.4(3) . . . . ?
C17 Cd2 Mg1 O4 -8.0(3) . . . . ?
C17 Cd2 Mg1 O2 153.4(6) . . . . ?
C17 Cd2 O6 C9 126.2(4) . . . . ?
C17 Cd2 O9 Mg2 -147.8(5) . . . . ?
C17 Cd2 O7 Mg1 -152.30(18) . . . . ?
C17 Cd2 O7 C24 54.1(5) . . . 8_566 ?
C17 Cd2 O8 Mg2 -26.5(2) . . . . ?
C17 Cd2 O8 C16 175.9(4) . . . 6_566 ?
C17 Cd2 O5 Mg1 140.1(2) . . . . ?
C17 Cd2 O5 C9 -74.8(4) . . . . ?
C17 Cd2 C9 O6 -60.3(5) . . . . ?
C17 Cd2 C9 O5 119.1(4) . . . . ?
C17 Cd2 C9 C10 -56(4) . . . . ?
C17 C18 C21 C22 -179.6(7) . . . . ?
C5 Cd1 O1 C1 120.2(5) . . . . ?
C5 Cd1 O1 C1 5.9(9) 2_756 . . . ?
C5 Cd1 O3 C5 -120.9(5) 2_756 . . . ?
C5 Cd1 O4 Mg1 171.9(5) . . . . ?
C5 Cd1 O4 Mg1 -120.1(2) 2_756 . . . ?
C5 Cd1 O4 C5 68.0(5) 2_756 . . . ?
C5 Cd1 O2 Mg1 13.1(3) . . . . ?
C5 Cd1 O2 Mg1 120.5(2) 2_756 . . . ?
C5 Cd1 O2 C1 -178.4(4) . . . 2_756 ?
C5 Cd1 O2 C1 -71.0(5) 2_756 . . 2_756 ?
C5 Cd1 C5 O3 60.6(4) 2_756 . . . ?
C5 Cd1 C5 O4 -119.5(4) 2_756 . . . ?
C5 Cd1 C5 C7 -153(8) 2_756 . . . ?
C12 C11 C10 C13 -0.5(13) . . . . ?
C12 C11 C10 C9 -176.6(8) . . . . ?
C26 N1 C27 O13 -4(5) . . . . ?
C26 N1 C27 C28 164(2) . . . . ?
C25 N1 C27 O13 -178(3) . . . . ?
C25 N1 C27 C28 -10(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
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 0.500 0.146 0.250 148 8 ' '
2 1.000 0.646 0.250 148 8 ' '
3 0.792 0.173 0.203 53 4 ' '
4 0.292 0.673 0.203 53 4 ' '
5 0.000 0.053 0.250 23 1 ' '
6 0.500 0.553 0.250 23 1 ' '
7 0.208 0.173 0.297 53 4 ' '
8 0.708 0.673 0.297 53 4 ' '
9 1.000 0.354 0.750 148 8 ' '
10 0.500 0.854 0.750 148 8 ' '
11 0.292 0.327 0.703 53 4 ' '
12 0.792 0.827 0.703 53 4 ' '
13 0.500 0.447 0.750 23 1 ' '
14 0.000 0.947 0.750 23 1 ' '
15 0.708 0.327 0.797 52 4 ' '
16 0.208 0.827 0.797 52 4 ' '
_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_a_sq_s_sq_s_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1476779'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H67 Ca2 Cd4 N5 O35'
_chemical_formula_weight         2140.11

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   19.9990(11)
_cell_length_b                   18.6284(11)
_cell_length_c                   35.123(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13084.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      2.293
_cell_measurement_theta_max      27.454

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4280
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The λ/2 correction factor is 0.0015. 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85986
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.12
_reflns_number_total             21852
_reflns_number_gt                18981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0654P)²+123.5862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_number_reflns         21852
_refine_ls_number_parameters     1109
_refine_ls_number_restraints     467
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_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
C1 C 0.7209(5) 0.3411(6) 0.6770(3) 0.032(2) Uani 1 1 d U . .
C2 C 0.6830(5) 0.4112(6) 0.6780(3) 0.038(2) Uani 1 1 d U . .
C02B C 0.9733(5) 0.2685(6) 0.6289(3) 0.033(2) Uani 1 1 d U . .
C3 C 0.6790(5) 0.4492(6) 0.7116(3) 0.035(2) Uani 1 1 d U . .
H3 H 0.6998 0.4310 0.7332 0.042 Uiso 1 1 calc R . .
C4 C 0.6448(5) 0.5140(6) 0.7142(3) 0.031(2) Uani 1 1 d U . .
H4 H 0.6423 0.5389 0.7371 0.038 Uiso 1 1 calc R . .
C5 C 0.6137(5) 0.5410(6) 0.6808(3) 0.032(2) Uani 1 1 d U . .
C6 C 0.6195(6) 0.5042(7) 0.6470(3) 0.049(3) Uani 1 1 d U . .
H6 H 0.6007 0.5231 0.6250 0.058 Uiso 1 1 calc R . .
C7 C 0.6527(6) 0.4398(7) 0.6456(3) 0.048(3) Uani 1 1 d U . .
H7 H 0.6550 0.4149 0.6227 0.057 Uiso 1 1 calc R . .
C8 C 0.5722(5) 0.6087(6) 0.6830(3) 0.031(2) Uani 1 1 d U . .
C9 C 0.7354(5) 0.1090(5) 0.6667(3) 0.029(2) Uani 1 1 d U . .
C10 C 0.6988(5) 0.0374(6) 0.6703(3) 0.031(2) Uani 1 1 d U . .
C11 C 0.6915(6) -0.0088(7) 0.6395(3) 0.044(3) Uani 1 1 d U . .
H11 H 0.7112 0.0024 0.6163 0.052 Uiso 1 1 calc R . .
C12 C 0.6553(6) -0.0710(6) 0.6435(3) 0.036(2) Uani 1 1 d U . .
H12 H 0.6486 -0.1008 0.6226 0.043 Uiso 1 1 calc R . .
C13 C 0.6286(4) -0.0896(5) 0.6787(3) 0.0270(19) Uani 1 1 d U . .
C14 C 0.6355(4) -0.0446(5) 0.7097(3) 0.027(2) Uani 1 1 d U . .
H14 H 0.6164 -0.0566 0.7330 0.033 Uiso 1 1 calc R . .
C15 C 0.6707(5) 0.0175(6) 0.7057(3) 0.033(2) Uani 1 1 d U . .
H15 H 0.6763 0.0475 0.7266 0.040 Uiso 1 1 calc R . .
C16 C 0.5908(5) -0.1596(6) 0.6828(3) 0.031(2) Uani 1 1 d U . .
C17 C 0.8334(5) 0.1402(6) 0.5271(3) 0.029(2) Uani 1 1 d U . .
C18 C 0.8665(5) 0.0667(6) 0.5300(3) 0.028(2) Uani 1 1 d U . .
C19 C 0.8882(6) 0.0330(6) 0.4970(3) 0.037(2) Uani 1 1 d U . .
H19 H 0.8795 0.0529 0.4733 0.045 Uiso 1 1 calc R . .
C20 C 0.9236(6) -0.0315(6) 0.5002(3) 0.044(3) Uani 1 1 d U . .
H20 H 0.9412 -0.0530 0.4785 0.053 Uiso 1 1 calc R . .
C21 C 0.9323(5) -0.0633(6) 0.5349(3) 0.030(2) Uani 1 1 d U . .
C22 C 0.9087(6) -0.0332(6) 0.5660(3) 0.039(2) Uani 1 1 d U . .
H22 H 0.9133 -0.0563 0.5894 0.047 Uiso 1 1 calc R . .
C23 C 0.8758(6) 0.0352(7) 0.5641(3) 0.043(3) Uani 1 1 d U . .
H23 H 0.8610 0.0576 0.5862 0.051 Uiso 1 1 calc R . .
C24 C 0.9694(5) -0.1333(6) 0.5388(3) 0.036(2) Uani 1 1 d U . .
C25 C 0.6853(6) 0.2562(7) 0.4364(4) 0.043(3) Uani 1 1 d U . .
C26 C 0.6537(7) 0.2570(7) 0.3966(4) 0.043(3) Uani 1 1 d U . .
C27 C 0.5965(6) 0.2190(8) 0.3917(3) 0.049(3) Uani 1 1 d U . .
H27 H 0.5768 0.1944 0.4119 0.059 Uiso 1 1 calc R . .
C28 C 0.5677(6) 0.2179(7) 0.3548(4) 0.050(3) Uani 1 1 d U . .
H28 H 0.5324 0.1872 0.3492 0.060 Uiso 1 1 calc R . .
C29 C 0.5936(5) 0.2645(5) 0.3263(3) 0.026(2) Uani 1 1 d U . .
C30 C 0.6460(6) 0.3054(7) 0.3345(4) 0.043(3) Uani 1 1 d U . .
H30 H 0.6614 0.3381 0.3165 0.051 Uiso 1 1 calc R . .
C31 C 0.6781(6) 0.3002(7) 0.3691(4) 0.046(3) Uani 1 1 d U . .
H31 H 0.7167 0.3267 0.3735 0.056 Uiso 1 1 calc R . .
C32 C 0.5567(5) 0.2653(6) 0.2884(3) 0.031(2) Uani 1 1 d U . .
C33 C 0.8258(6) 0.3685(6) 0.5487(3) 0.038(2) Uani 1 1 d U . .
C34 C 0.8600(5) 0.4394(6) 0.5523(3) 0.037(2) Uani 1 1 d U . .
C35 C 0.8740(8) 0.4721(7) 0.5891(4) 0.061(4) Uani 1 1 d U . .
H35 H 0.8603 0.4493 0.6114 0.073 Uiso 1 1 calc R . .
C36 C 0.9078(7) 0.5373(7) 0.5911(4) 0.052(3) Uani 1 1 d U . .
H36 H 0.9177 0.5578 0.6146 0.062 Uiso 1 1 calc R . .
C37 C 0.9255(5) 0.5695(6) 0.5594(3) 0.035(2) Uani 1 1 d U . .
C38 C 0.9126(5) 0.5417(6) 0.5234(3) 0.035(2) Uani 1 1 d U . .
H38 H 0.9253 0.5677 0.5019 0.042 Uiso 1 1 calc R . .
C39 C 0.8814(6) 0.4767(6) 0.5190(4) 0.044(3) Uani 1 1 d U . .
H39 H 0.8743 0.4574 0.4949 0.053 Uiso 1 1 calc R . .
C40 C 0.9634(5) 0.6419(6) 0.5617(3) 0.029(2) Uani 1 1 d U . .
C41 C 0.9177(5) 0.2731(6) 0.6571(3) 0.034(2) Uani 1 1 d U . .
C42 C 1.0305(5) 0.3125(6) 0.6317(3) 0.038(3) Uani 1 1 d U . .
H42 H 1.0319 0.3482 0.6502 0.045 Uiso 1 1 calc R . .
C43 C 1.0834(5) 0.3039(5) 0.6079(3) 0.028(2) Uani 1 1 d U . .
H43 H 1.1193 0.3356 0.6093 0.033 Uiso 1 1 calc R . .
C45 C 1.0265(5) 0.2001(6) 0.5771(3) 0.032(2) Uani 1 1 d U . .
H45 H 1.0260 0.1641 0.5588 0.038 Uiso 1 1 calc R . .
C46 C 0.9718(5) 0.2097(6) 0.6011(3) 0.038(3) Uani 1 1 d U . .
H46 H 0.9350 0.1794 0.5995 0.045 Uiso 1 1 calc R . .
C47 C 1.0845(5) 0.2467(6) 0.5809(4) 0.033(2) Uani 1 1 d U . .
C48 C 1.1431(5) 0.2357(7) 0.5553(3) 0.033(2) Uani 1 1 d U . .
C49 C 1.1607(5) 0.7357(8) 0.5715(3) 0.040(3) Uani 1 1 d U . .
C50 C 1.2189(5) 0.7493(6) 0.5973(3) 0.031(2) Uani 1 1 d U . .
C51 C 1.2206(5) 0.7993(6) 0.6224(3) 0.037(2) Uani 1 1 d U . .
H51 H 1.1835 0.8288 0.6255 0.044 Uiso 1 1 calc R . .
C52 C 1.2783(5) 0.8107(6) 0.6457(3) 0.039(3) Uani 1 1 d U . .
H52 H 1.2805 0.8505 0.6616 0.047 Uiso 1 1 calc R . .
C53 C 1.3286(5) 0.7644(6) 0.6446(3) 0.033(2) Uani 1 1 d U . .
C54 C 1.3288(5) 0.7068(6) 0.6182(3) 0.034(2) Uani 1 1 d U . .
H54 H 1.3654 0.6762 0.6166 0.041 Uiso 1 1 calc R . .
C55 C 1.2742(5) 0.6968(6) 0.5952(3) 0.036(2) Uani 1 1 d U . .
H55 H 1.2721 0.6580 0.5786 0.043 Uiso 1 1 calc R . .
C56 C 1.3878(5) 0.7707(7) 0.6712(4) 0.040(3) Uani 1 1 d U . .
C57 C 1.1121(5) 0.7387(7) 0.4489(3) 0.036(2) Uani 1 1 d DU . .
C58 C 1.1359(5) 0.7412(7) 0.4071(3) 0.035(2) Uani 1 1 d DU . .
C59 C 1.1846(6) 0.7846(8) 0.3955(3) 0.049(3) Uani 1 1 d U . .
H59 H 1.2078 0.8116 0.4134 0.059 Uiso 1 1 calc R . .
C60 C 1.2019(5) 0.7907(6) 0.3565(3) 0.039(3) Uani 1 1 d U . .
H60 H 1.2354 0.8217 0.3485 0.047 Uiso 1 1 calc R . .
C61 C 1.1675(5) 0.7493(6) 0.3314(3) 0.036(2) Uani 1 1 d U . .
C62 C 1.1173(6) 0.6992(6) 0.3446(3) 0.042(3) Uani 1 1 d U . .
H62 H 1.0954 0.6688 0.3277 0.050 Uiso 1 1 calc R . .
C63 C 1.1034(6) 0.6978(7) 0.3816(4) 0.047(3) Uani 1 1 d U . .
H63 H 1.0708 0.6664 0.3905 0.056 Uiso 1 1 calc R . .
C64 C 1.1807(6) 0.7583(6) 0.2894(4) 0.042(2) Uani 1 1 d U . .
C65 C 1.4671(8) 0.9957(10) 0.7210(6) 0.093(5) Uani 1 1 d U . .
H65A H 1.4713 1.0296 0.7005 0.139 Uiso 1 1 calc R . .
H65B H 1.4764 0.9483 0.7117 0.139 Uiso 1 1 calc R . .
H65C H 1.4983 1.0077 0.7408 0.139 Uiso 1 1 calc R . .
C66 C 1.3920(8) 1.0652(7) 0.7553(5) 0.066(4) Uani 1 1 d U . .
H66A H 1.3903 1.1032 0.7369 0.099 Uiso 1 1 calc R . .
H66B H 1.4297 1.0723 0.7718 0.099 Uiso 1 1 calc R . .
H66C H 1.3516 1.0652 0.7701 0.099 Uiso 1 1 calc R . .
C67 C 1.0914(11) 0.3175(11) 0.7363(6) 0.112(6) Uani 1 1 d U . .
H67A H 1.0536 0.3360 0.7226 0.168 Uiso 1 1 calc R . .
H67B H 1.1275 0.3088 0.7188 0.168 Uiso 1 1 calc R . .
H67C H 1.1054 0.3519 0.7550 0.168 Uiso 1 1 calc R . .
C68 C 1.1348(11) 0.2233(14) 0.7753(7) 0.128(7) Uani 1 1 d U . .
H68A H 1.1573 0.1889 0.7595 0.192 Uiso 1 1 calc R . .
H68B H 1.1227 0.2012 0.7990 0.192 Uiso 1 1 calc R . .
H68C H 1.1641 0.2632 0.7801 0.192 Uiso 1 1 calc R . .
C69 C 1.1966(16) 0.4591(18) 0.5195(10) 0.173(9) Uani 1 1 d U . .
C70 C 1.1048(15) 0.5405(18) 0.4890(9) 0.158(9) Uani 1 1 d U . .
C71 C 0.7575(7) -0.1674(9) 0.7414(5) 0.085(5) Uani 1 1 d DU . .
H71A H 0.7684 -0.1974 0.7200 0.128 Uiso 1 1 calc R . .
H71B H 0.7980 -0.1518 0.7535 0.128 Uiso 1 1 calc R . .
H71C H 0.7327 -0.1264 0.7328 0.128 Uiso 1 1 calc R . .
C72 C 0.6897(6) -0.1478(8) 0.7936(4) 0.064(4) Uani 1 1 d DU . .
H72A H 0.7203 -0.1084 0.7911 0.096 Uiso 1 1 calc R . .
H72B H 0.6866 -0.1617 0.8199 0.096 Uiso 1 1 calc R . .
H72C H 0.6464 -0.1336 0.7846 0.096 Uiso 1 1 calc R . .
C73 C 0.8877(7) 0.0736(8) 0.7205(5) 0.064(3) Uani 1 1 d U . .
C74 C 0.8436(9) 0.0381(12) 0.7560(6) 0.105(7) Uani 1 1 d U . .
H74A H 0.8107 0.0059 0.7459 0.158 Uiso 1 1 calc R . .
H74B H 0.8217 0.0757 0.7700 0.158 Uiso 1 1 calc R . .
H74C H 0.8730 0.0123 0.7728 0.158 Uiso 1 1 calc R . .
C75 C 0.8942(11) -0.0538(8) 0.6977(5) 0.104(7) Uani 1 1 d U . .
H75A H 0.8957 -0.0725 0.7231 0.156 Uiso 1 1 calc R . .
H75B H 0.9272 -0.0776 0.6823 0.156 Uiso 1 1 calc R . .
H75C H 0.8506 -0.0618 0.6870 0.156 Uiso 1 1 calc R . .
C76 C 0.9426(10) 0.0559(11) 0.6653(5) 0.095(6) Uani 1 1 d U . .
H76A H 0.9103 0.0754 0.6480 0.142 Uiso 1 1 calc R . .
H76B H 0.9663 0.0173 0.6531 0.142 Uiso 1 1 calc R . .
H76C H 0.9737 0.0927 0.6726 0.142 Uiso 1 1 calc R . .
Ca1 Ca 0.77774(9) 0.23396(11) 0.60644(5) 0.0206(4) Uani 1 1 d U . .
Cd1 Cd 0.81886(3) 0.22973(4) 0.71112(2) 0.02910(18) Uani 1 1 d U . .
O1 O 0.7520(4) 0.3239(4) 0.7058(2) 0.0473(19) Uani 1 1 d U . .
N1 N 1.3985(5) 0.9983(6) 0.7362(3) 0.055(3) Uani 1 1 d U . .
H1A H 1.3685 0.9950 0.7172 0.067 Uiso 1 1 calc R . .
H1B H 1.3917 0.9618 0.7526 0.067 Uiso 1 1 calc R . .
O1W O 0.9130(8) 0.2623(9) 0.4306(5) 0.130(6) Uani 1 1 d U . .
Ca2 Ca 1.01954(9) 0.77118(10) 0.61684(5) 0.0195(4) Uani 1 1 d U . .
Cd2 Cd 0.74735(3) 0.25795(4) 0.50412(2) 0.02292(16) Uani 1 1 d U . .
O2 O 0.7163(4) 0.3041(4) 0.6473(2) 0.0361(16) Uani 1 1 d U . .
N2 N 1.1213(11) 0.4829(12) 0.5185(7) 0.151(7) Uani 1 1 d U . .
H2A H 1.0960 0.4440 0.5136 0.181 Uiso 1 1 calc R . .
H2B H 1.1099 0.4993 0.5416 0.181 Uiso 1 1 calc R . .
O2W O 1.3174(9) 0.9180(10) 0.3065(5) 0.150(6) Uani 1 1 d U . .
Cd3 Cd 1.06044(3) 0.74530(4) 0.51810(2) 0.02254(15) Uani 1 1 d U . .
O3 O 0.5644(3) 0.6385(4) 0.7154(2) 0.0406(18) Uani 1 1 d U . .
N3 N 1.0727(5) 0.2495(7) 0.7553(4) 0.063(3) Uani 1 1 d U . .
H3A H 1.0588 0.2170 0.7381 0.076 Uiso 1 1 calc R . .
H3B H 1.0396 0.2570 0.7722 0.076 Uiso 1 1 calc R . .
Cd4 Cd 0.49941(3) 0.73430(4) 0.71908(2) 0.02285(15) Uani 1 1 d U . .
O4 O 0.5509(4) 0.6327(5) 0.6522(2) 0.052(2) Uani 1 1 d U . .
N4 N 0.7146(8) -0.2107(9) 0.7703(5) 0.108(5) Uani 1 1 d DU . .
H4A H 0.6811 -0.2347 0.7589 0.129 Uiso 1 1 calc R . .
H4B H 0.7395 -0.2413 0.7842 0.129 Uiso 1 1 calc R . .
N5 N 0.9092(6) 0.0292(6) 0.6985(4) 0.065(3) Uani 1 1 d U . .
O5 O 0.7462(4) 0.1435(4) 0.6974(2) 0.0385(17) Uani 1 1 d U . .
O6 O 0.7513(4) 0.1262(4) 0.6336(2) 0.0471(19) Uani 1 1 d U . .
O7 O 0.5650(4) -0.1720(4) 0.7151(2) 0.0394(18) Uani 1 1 d U . .
O8 O 0.5837(4) -0.2016(5) 0.6538(2) 0.043(2) Uani 1 1 d U . .
O9 O 0.8295(3) 0.1765(4) 0.5571(2) 0.0373(17) Uani 1 1 d U . .
O10 O 0.8106(4) 0.1583(4) 0.4963(2) 0.0368(17) Uani 1 1 d U . .
O11 O 0.9709(3) -0.1627(4) 0.5701(2) 0.0331(16) Uani 1 1 d U . .
O12 O 1.0008(4) -0.1561(4) 0.5086(2) 0.047(2) Uani 1 1 d U . .
O13 O 0.7324(4) 0.3002(5) 0.4428(2) 0.047(2) Uani 1 1 d U . .
O14 O 0.6695(4) 0.2082(5) 0.4596(2) 0.047(2) Uani 1 1 d U . .
O15 O 0.5761(4) 0.3124(4) 0.2649(2) 0.0363(17) Uani 1 1 d U . .
O16 O 0.5116(4) 0.2226(5) 0.2807(2) 0.050(2) Uani 1 1 d U . .
O17 O 0.8138(4) 0.3468(4) 0.5155(2) 0.0421(18) Uani 1 1 d U . .
O18 O 0.8078(4) 0.3379(5) 0.5788(2) 0.0499(19) Uani 1 1 d U . .
O19 O 0.9739(4) 0.6685(4) 0.5919(2) 0.0395(18) Uani 1 1 d U . .
O20 O 0.9860(4) 0.6640(5) 0.5302(2) 0.054(2) Uani 1 1 d U . .
O21 O 0.8642(3) 0.2391(5) 0.6501(2) 0.0427(19) Uani 1 1 d U . .
O22 O 0.9262(4) 0.3078(6) 0.6852(3) 0.066(3) Uani 1 1 d U . .
O23 O 1.1408(3) 0.1891(5) 0.5310(2) 0.049(2) Uani 1 1 d U . .
O24 O 1.1930(3) 0.2753(4) 0.5593(2) 0.0333(17) Uani 1 1 d U . .
O25 O 1.1597(4) 0.6865(4) 0.5472(2) 0.0391(17) Uani 1 1 d U . .
O26 O 1.1116(3) 0.7824(4) 0.5743(2) 0.0308(15) Uani 1 1 d U . .
O27 O 1.4366(4) 0.7283(5) 0.6652(2) 0.0395(19) Uani 1 1 d U . .
O28 O 1.3843(4) 0.8116(4) 0.6992(3) 0.046(2) Uani 1 1 d U . .
O29 O 1.0713(4) 0.6914(5) 0.4585(2) 0.051(2) Uani 1 1 d U . .
O30 O 1.1370(4) 0.7834(5) 0.4711(2) 0.046(2) Uani 1 1 d U . .
O31 O 1.1434(4) 0.7240(5) 0.2664(2) 0.052(2) Uani 1 1 d U . .
O32 O 1.2266(4) 0.7984(5) 0.2776(2) 0.0425(19) Uani 1 1 d U . .
O33 O 0.8971(4) 0.1370(5) 0.7204(3) 0.051(2) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.231(13) . ?
C1 O2 1.251(13) . ?
C1 C2 1.510(15) . ?
C2 C3 1.378(16) . ?
C2 C7 1.397(15) . ?
C02B C42 1.410(15) . ?
C02B C46 1.468(15) . ?
C02B C41 1.493(15) . ?
C3 C4 1.390(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(16) . ?
C5 C8 1.512(14) . ?
C6 C7 1.371(17) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O4 1.245(13) . ?
C8 O3 1.277(13) . ?
C9 O6 1.249(13) . ?
C9 O5 1.271(14) . ?
C9 C10 1.527(14) . ?
C10 C11 1.387(16) . ?
C10 C15 1.414(14) . ?
C11 C12 1.375(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(14) . ?
C13 C16 1.514(14) . ?
C14 C15 1.361(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O7 1.270(13) . ?
C16 O8 1.292(13) . ?
C17 O10 1.220(13) . ?
C17 O9 1.255(13) . ?
C17 C18 1.523(14) . ?
C18 C23 1.347(15) . ?
C18 C19 1.387(14) . ?
C19 C20 1.398(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.317(15) . ?
C21 C24 1.507(15) . ?
C22 C23 1.435(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O11 1.230(13) . ?
C24 O12 1.302(14) . ?
C25 O14 1.251(16) . ?
C25 O13 1.268(15) . ?
C25 C26 1.532(17) . ?
C26 C31 1.349(19) . ?
C26 C27 1.357(17) . ?
C27 C28 1.420(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.326(15) . ?
C29 C32 1.520(15) . ?
C30 C31 1.379(17) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O16 1.231(13) . ?
C32 O15 1.267(13) . ?
C32 Cd4 2.682(11) 2_664 ?
C33 O18 1.253(14) . ?
C33 O17 1.258(14) . ?
C33 C34 1.492(15) . ?
C34 C39 1.426(16) . ?
C34 C35 1.458(17) . ?
C35 C36 1.392(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.312(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(16) . ?
C37 C40 1.549(14) . ?
C38 C39 1.372(15) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O19 1.192(12) . ?
C40 O20 1.264(13) . ?
C41 O22 1.192(14) . ?
C41 O21 1.268(14) . ?
C42 C43 1.357(14) . ?
C42 H42 0.9300 . ?
C43 C47 1.428(15) . ?
C43 H43 0.9300 . ?
C45 C46 1.392(14) . ?
C45 C47 1.455(14) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.492(16) . ?
C48 O23 1.218(14) . ?
C48 O24 1.248(13) . ?
C48 Cd2 2.755(11) 3 ?
C49 O25 1.254(14) . ?
C49 O26 1.314(14) . ?
C49 C50 1.497(15) . ?
C50 C51 1.282(16) . ?
C50 C55 1.477(14) . ?
C51 C52 1.431(15) . ?
C51 H51 0.9300 . ?
C52 C53 1.327(15) . ?
C52 H52 0.9300 . ?
C53 C54 1.416(15) . ?
C53 C56 1.512(16) . ?
C54 C55 1.372(15) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 O28 1.247(14) . ?
C56 O27 1.273(14) . ?
C57 O30 1.245(14) . ?
C57 O29 1.248(14) . ?
C57 C58 1.544(12) . ?
C58 C59 1.331(16) . ?
C58 C63 1.368(16) . ?
C59 C60 1.415(16) . ?
C59 H59 0.9300 . ?
C60 C61 1.360(15) . ?
C60 H60 0.9300 . ?
C61 C62 1.447(16) . ?
C61 C64 1.507(17) . ?
C62 C63 1.330(16) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O32 1.254(14) . ?
C64 O31 1.270(15) . ?
C64 Cd1 2.758(13) 2_764 ?
C65 N1 1.473(18) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N1 1.420(16) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N3 1.48(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N3 1.51(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 N2 1.57(3) . ?
C70 N2 1.53(3) . ?
C71 N4 1.555(15) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N4 1.514(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O33 1.195(16) . ?
C73 N5 1.211(18) . ?
C73 C74 1.67(2) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 N5 1.57(2) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 N5 1.43(2) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
Ca1 O18 2.248(9) . ?
Ca1 O6 2.285(8) . ?
Ca1 O9 2.286(7) . ?
Ca1 O2 2.298(7) . ?
Ca1 O21 2.312(8) . ?
Ca1 O24 2.376(7) 3_455 ?
Ca1 Cd2 3.672(2) . ?
Ca1 Cd1 3.768(2) . ?
Cd1 O1 2.214(8) . ?
Cd1 O5 2.220(7) . ?
Cd1 O31 2.256(9) 2_765 ?
Cd1 O21 2.333(8) . ?
Cd1 O33 2.353(8) . ?
Cd1 O32 2.559(8) 2_765 ?
Cd1 C64 2.758(13) 2_765 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
Ca2 O8 2.238(8) 3 ?
Ca2 O4 2.267(8) 3_565 ?
Ca2 O11 2.271(7) 1_565 ?
Ca2 O19 2.293(8) . ?
Ca2 O27 2.374(7) 3_465 ?
Ca2 O26 2.382(7) . ?
Ca2 Cd3 3.596(2) . ?
Ca2 Cd4 3.615(2) 3_565 ?
Cd2 O17 2.159(7) . ?
Cd2 O10 2.263(7) . ?
Cd2 O24 2.306(8) 3_455 ?
Cd2 O13 2.313(8) . ?
Cd2 O14 2.394(8) . ?
Cd2 O23 2.531(7) 3_455 ?
Cd2 C48 2.755(11) 3_455 ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
Cd3 O20 2.166(8) . ?
Cd3 O12 2.215(8) 1_565 ?
Cd3 O26 2.328(7) . ?
Cd3 O29 2.333(8) . ?
Cd3 O30 2.359(8) . ?
Cd3 O25 2.487(7) . ?
O3 Cd4 2.210(7) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
Cd4 O7 2.188(7) 1_565 ?
Cd4 O27 2.273(8) 1_455 ?
Cd4 O16 2.320(8) 2_665 ?
Cd4 O15 2.372(8) 2_665 ?
Cd4 C32 2.682(11) 2_665 ?
Cd4 Ca2 3.615(2) 3_465 ?
O4 Ca2 2.267(8) 3_465 ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
O7 Cd4 2.188(7) 1_545 ?
O8 Ca2 2.238(8) 3_455 ?
O11 Ca2 2.271(7) 1_545 ?
O12 Cd3 2.215(8) 1_545 ?
O15 Cd4 2.372(8) 2_664 ?
O16 Cd4 2.320(8) 2_664 ?
O23 Cd2 2.531(7) 3 ?
O24 Cd2 2.306(8) 3 ?
O24 Ca1 2.376(7) 3 ?
O27 Cd4 2.273(8) 1_655 ?
O27 Ca2 2.374(7) 3_565 ?
O31 Cd1 2.256(9) 2_764 ?
O32 Cd1 2.559(8) 2_764 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.4(10) . . ?
O1 C1 C2 117.2(10) . . ?
O2 C1 C2 117.4(9) . . ?
C3 C2 C7 118.4(10) . . ?
C3 C2 C1 119.7(10) . . ?
C7 C2 C1 121.9(10) . . ?
C42 C02B C46 119.8(9) . . ?
C42 C02B C41 121.6(10) . . ?
C46 C02B C41 118.0(9) . . ?
C2 C3 C4 122.0(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.0(10) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 C8 120.4(9) . . ?
C4 C5 C8 119.5(10) . . ?
C7 C6 C5 120.5(11) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 121.0(11) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O4 C8 O3 125.2(10) . . ?
O4 C8 C5 116.3(10) . . ?
O3 C8 C5 118.5(9) . . ?
O6 C9 O5 128.1(10) . . ?
O6 C9 C10 114.9(10) . . ?
O5 C9 C10 117.0(9) . . ?
C11 C10 C15 118.8(10) . . ?
C11 C10 C9 121.9(10) . . ?
C15 C10 C9 119.4(10) . . ?
C12 C11 C10 119.9(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.1(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.8(10) . . ?
C14 C13 C16 119.9(9) . . ?
C12 C13 C16 119.3(9) . . ?
C15 C14 C13 119.1(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C10 121.2(10) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O7 C16 O8 123.3(9) . . ?
O7 C16 C13 116.4(10) . . ?
O8 C16 C13 120.2(9) . . ?
O10 C17 O9 124.9(10) . . ?
O10 C17 C18 118.0(9) . . ?
O9 C17 C18 117.0(9) . . ?
C23 C18 C19 120.0(10) . . ?
C23 C18 C17 120.8(10) . . ?
C19 C18 C17 119.1(9) . . ?
C18 C19 C20 118.8(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 120.6(11) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.7(10) . . ?
C22 C21 C24 118.1(10) . . ?
C20 C21 C24 121.3(10) . . ?
C21 C22 C23 120.2(10) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.5(10) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O11 C24 O12 124.8(10) . . ?
O11 C24 C21 118.5(10) . . ?
O12 C24 C21 116.5(9) . . ?
O14 C25 O13 122.3(11) . . ?
O14 C25 C26 119.7(11) . . ?
O13 C25 C26 117.5(12) . . ?
C31 C26 C27 121.7(11) . . ?
C31 C26 C25 120.6(12) . . ?
C27 C26 C25 117.3(12) . . ?
C26 C27 C28 117.7(11) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C27 C28 C29 119.2(11) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 119.0(11) . . ?
C30 C29 C32 124.6(10) . . ?
C28 C29 C32 116.4(9) . . ?
C29 C30 C31 121.3(12) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 120.4(12) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
O16 C32 O15 121.8(11) . . ?
O16 C32 C29 122.8(10) . . ?
O15 C32 C29 115.4(9) . . ?
O16 C32 Cd4 59.7(6) . 2_664 ?
O15 C32 Cd4 62.2(6) . 2_664 ?
C29 C32 Cd4 175.6(7) . 2_664 ?
O18 C33 O17 125.4(11) . . ?
O18 C33 C34 117.7(10) . . ?
O17 C33 C34 116.8(10) . . ?
C39 C34 C35 117.9(10) . . ?
C39 C34 C33 120.0(10) . . ?
C35 C34 C33 122.1(10) . . ?
C36 C35 C34 120.1(11) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.2(12) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 123.4(11) . . ?
C36 C37 C40 119.2(10) . . ?
C38 C37 C40 117.4(10) . . ?
C39 C38 C37 121.0(11) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 118.3(11) . . ?
C38 C39 H39 120.9 . . ?
C34 C39 H39 120.9 . . ?
O19 C40 O20 125.7(10) . . ?
O19 C40 C37 119.5(9) . . ?
O20 C40 C37 114.5(9) . . ?
O22 C41 O21 123.5(11) . . ?
O22 C41 C02B 118.3(10) . . ?
O21 C41 C02B 118.2(10) . . ?
C43 C42 C02B 121.4(10) . . ?
C43 C42 H42 119.3 . . ?
C02B C42 H42 119.3 . . ?
C42 C43 C47 120.5(9) . . ?
C42 C43 H43 119.7 . . ?
C47 C43 H43 119.7 . . ?
C46 C45 C47 119.6(10) . . ?
C46 C45 H45 120.2 . . ?
C47 C45 H45 120.2 . . ?
C45 C46 C02B 118.8(9) . . ?
C45 C46 H46 120.6 . . ?
C02B C46 H46 120.6 . . ?
C43 C47 C45 119.6(10) . . ?
C43 C47 C48 121.0(9) . . ?
C45 C47 C48 119.3(10) . . ?
O23 C48 O24 122.0(10) . . ?
O23 C48 C47 119.3(10) . . ?
O24 C48 C47 118.7(10) . . ?
O23 C48 Cd2 66.6(6) . 3 ?
O24 C48 Cd2 56.2(5) . 3 ?
C47 C48 Cd2 169.1(8) . 3 ?
O25 C49 O26 121.4(10) . . ?
O25 C49 C50 123.3(10) . . ?
O26 C49 C50 115.2(10) . . ?
C51 C50 C55 119.7(10) . . ?
C51 C50 C49 123.9(10) . . ?
C55 C50 C49 116.1(10) . . ?
C50 C51 C52 121.4(10) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 119.9(11) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.9(10) . . ?
C52 C53 C56 121.7(11) . . ?
C54 C53 C56 117.5(10) . . ?
C55 C54 C53 119.1(9) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C50 118.4(10) . . ?
C54 C55 H55 120.8 . . ?
C50 C55 H55 120.8 . . ?
O28 C56 O27 123.6(11) . . ?
O28 C56 C53 119.4(10) . . ?
O27 C56 C53 116.7(11) . . ?
O30 C57 O29 124.3(10) . . ?
O30 C57 C58 117.0(10) . . ?
O29 C57 C58 118.6(10) . . ?
C59 C58 C63 120.4(11) . . ?
C59 C58 C57 122.3(10) . . ?
C63 C58 C57 117.2(10) . . ?
C58 C59 C60 121.6(12) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 C59 117.3(11) . . ?
C61 C60 H60 121.3 . . ?
C59 C60 H60 121.3 . . ?
C60 C61 C62 120.4(11) . . ?
C60 C61 C64 119.0(10) . . ?
C62 C61 C64 120.6(10) . . ?
C63 C62 C61 118.2(11) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
C62 C63 C58 121.8(12) . . ?
C62 C63 H63 119.1 . . ?
C58 C63 H63 119.1 . . ?
O32 C64 O31 121.3(12) . . ?
O32 C64 C61 121.2(11) . . ?
O31 C64 C61 117.5(10) . . ?
O32 C64 Cd1 67.6(7) . 2_764 ?
O31 C64 Cd1 53.9(6) . 2_764 ?
C61 C64 Cd1 169.9(8) . 2_764 ?
N1 C65 H65A 109.5 . . ?
N1 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N1 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N1 C66 H66A 109.5 . . ?
N1 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N1 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N3 C67 H67A 109.5 . . ?
N3 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 H68A 109.5 . . ?
N3 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N3 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C71 H71A 109.5 . . ?
N4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N4 C72 H72A 109.5 . . ?
N4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O33 C73 N5 128.2(17) . . ?
O33 C73 C74 118.5(15) . . ?
N5 C73 C74 113.2(15) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N5 C75 H75A 109.5 . . ?
N5 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N5 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N5 C76 H76A 109.5 . . ?
N5 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N5 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O18 Ca1 O6 177.5(3) . . ?
O18 Ca1 O9 87.4(3) . . ?
O6 Ca1 O9 90.5(3) . . ?
O18 Ca1 O2 85.6(3) . . ?
O6 Ca1 O2 96.6(3) . . ?
O9 Ca1 O2 169.3(3) . . ?
O18 Ca1 O21 92.9(3) . . ?
O6 Ca1 O21 86.1(3) . . ?
O9 Ca1 O21 100.6(3) . . ?
O2 Ca1 O21 87.8(3) . . ?
O18 Ca1 O24 87.2(3) . 3_455 ?
O6 Ca1 O24 93.6(3) . 3_455 ?
O9 Ca1 O24 76.1(3) . 3_455 ?
O2 Ca1 O24 95.5(3) . 3_455 ?
O21 Ca1 O24 176.7(3) . 3_455 ?
O18 Ca1 Cd2 61.1(2) . . ?
O6 Ca1 Cd2 118.5(2) . . ?
O9 Ca1 Cd2 52.38(19) . . ?
O2 Ca1 Cd2 117.0(2) . . ?
O21 Ca1 Cd2 140.15(19) . . ?
O24 Ca1 Cd2 37.68(18) 3_455 . ?
O18 Ca1 Cd1 112.4(2) . . ?
O6 Ca1 Cd1 68.0(2) . . ?
O9 Ca1 Cd1 129.2(2) . . ?
O2 Ca1 Cd1 61.2(2) . . ?
O21 Ca1 Cd1 35.98(18) . . ?
O24 Ca1 Cd1 146.53(18) 3_455 . ?
Cd2 Ca1 Cd1 173.48(6) . . ?
O1 Cd1 O5 99.2(3) . . ?
O1 Cd1 O31 88.4(3) . 2_765 ?
O5 Cd1 O31 133.1(3) . 2_765 ?
O1 Cd1 O21 95.6(3) . . ?
O5 Cd1 O21 96.2(3) . . ?
O31 Cd1 O21 129.3(3) 2_765 . ?
O1 Cd1 O33 174.3(3) . . ?
O5 Cd1 O33 86.2(3) . . ?
O31 Cd1 O33 86.5(3) 2_765 . ?
O21 Cd1 O33 85.6(3) . . ?
O1 Cd1 O32 91.4(3) . 2_765 ?
O5 Cd1 O32 79.5(3) . 2_765 ?
O31 Cd1 O32 53.9(3) 2_765 2_765 ?
O21 Cd1 O32 172.3(3) . 2_765 ?
O33 Cd1 O32 87.7(3) . 2_765 ?
O1 Cd1 C64 91.2(3) . 2_765 ?
O5 Cd1 C64 106.1(3) . 2_765 ?
O31 Cd1 C64 27.1(3) 2_765 2_765 ?
O21 Cd1 C64 155.3(3) . 2_765 ?
O33 Cd1 C64 85.4(3) . 2_765 ?
O32 Cd1 C64 27.0(3) 2_765 2_765 ?
O1 Cd1 Ca1 76.7(2) . . ?
O5 Cd1 Ca1 70.1(2) . . ?
O31 Cd1 Ca1 154.9(2) 2_765 . ?
O21 Cd1 Ca1 35.61(17) . . ?
O33 Cd1 Ca1 107.2(2) . . ?
O32 Cd1 Ca1 144.75(17) 2_765 . ?
C64 Cd1 Ca1 166.3(3) 2_765 . ?
C1 O1 Cd1 125.5(7) . . ?
C66 N1 C65 106.6(13) . . ?
C66 N1 H1A 110.4 . . ?
C65 N1 H1A 110.4 . . ?
C66 N1 H1B 110.4 . . ?
C65 N1 H1B 110.4 . . ?
H1A N1 H1B 108.6 . . ?
O8 Ca2 O4 88.9(3) 3 3_565 ?
O8 Ca2 O11 168.1(3) 3 1_565 ?
O4 Ca2 O11 94.9(3) 3_565 1_565 ?
O8 Ca2 O19 88.1(3) 3 . ?
O4 Ca2 O19 167.9(3) 3_565 . ?
O11 Ca2 O19 90.4(3) 1_565 . ?
O8 Ca2 O27 89.3(3) 3 3_465 ?
O4 Ca2 O27 78.3(3) 3_565 3_465 ?
O11 Ca2 O27 102.5(3) 1_565 3_465 ?
O19 Ca2 O27 89.9(3) . 3_465 ?
O8 Ca2 O26 88.4(3) 3 . ?
O4 Ca2 O26 93.5(3) 3_565 . ?
O11 Ca2 O26 80.2(3) 1_565 . ?
O19 Ca2 O26 98.1(3) . . ?
O27 Ca2 O26 171.5(3) 3_465 . ?
O8 Ca2 Cd3 110.6(2) 3 . ?
O4 Ca2 Cd3 124.8(2) 3_565 . ?
O11 Ca2 Cd3 58.22(19) 1_565 . ?
O19 Ca2 Cd3 67.10(19) . . ?
O27 Ca2 Cd3 148.2(2) 3_465 . ?
O26 Ca2 Cd3 39.67(18) . . ?
O8 Ca2 Cd4 58.1(2) 3 3_565 ?
O4 Ca2 Cd4 60.6(2) 3_565 3_565 ?
O11 Ca2 Cd4 133.3(2) 1_565 3_565 ?
O19 Ca2 Cd4 108.1(2) . 3_565 ?
O27 Ca2 Cd4 37.9(2) 3_465 3_565 ?
O26 Ca2 Cd4 135.42(18) . 3_565 ?
Cd3 Ca2 Cd4 168.42(6) . 3_565 ?
O17 Cd2 O10 107.9(3) . . ?
O17 Cd2 O24 109.9(3) . 3_455 ?
O10 Cd2 O24 98.3(3) . 3_455 ?
O17 Cd2 O13 89.5(3) . . ?
O10 Cd2 O13 103.8(3) . . ?
O24 Cd2 O13 144.4(3) 3_455 . ?
O17 Cd2 O14 144.9(3) . . ?
O10 Cd2 O14 88.1(3) . . ?
O24 Cd2 O14 98.0(3) 3_455 . ?
O13 Cd2 O14 55.9(3) . . ?
O17 Cd2 O23 98.7(3) . 3_455 ?
O10 Cd2 O23 146.6(3) . 3_455 ?
O24 Cd2 O23 52.7(3) 3_455 3_455 ?
O13 Cd2 O23 96.1(3) . 3_455 ?
O14 Cd2 O23 81.2(3) . 3_455 ?
O17 Cd2 C48 108.2(3) . 3_455 ?
O10 Cd2 C48 122.5(3) . 3_455 ?
O24 Cd2 C48 26.7(3) 3_455 3_455 ?
O13 Cd2 C48 119.7(3) . 3_455 ?
O14 Cd2 C48 87.2(3) . 3_455 ?
O23 Cd2 C48 26.2(3) 3_455 3_455 ?
O17 Cd2 Ca1 79.1(2) . . ?
O10 Cd2 Ca1 85.8(2) . . ?
O24 Cd2 Ca1 39.02(17) 3_455 . ?
O13 Cd2 Ca1 167.0(2) . . ?
O14 Cd2 Ca1 134.4(2) . . ?
O23 Cd2 Ca1 79.72(19) 3_455 . ?
C48 Cd2 Ca1 59.4(2) 3_455 . ?
C1 O2 Ca1 142.5(7) . . ?
C70 N2 C69 115(2) . . ?
C70 N2 H2A 108.5 . . ?
C69 N2 H2A 108.5 . . ?
C70 N2 H2B 108.5 . . ?
C69 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
O20 Cd3 O12 103.8(3) . 1_565 ?
O20 Cd3 O26 110.1(3) . . ?
O12 Cd3 O26 96.8(3) 1_565 . ?
O20 Cd3 O29 86.5(3) . . ?
O12 Cd3 O29 105.8(3) 1_565 . ?
O26 Cd3 O29 148.0(3) . . ?
O20 Cd3 O30 142.4(3) . . ?
O12 Cd3 O30 89.7(3) 1_565 . ?
O26 Cd3 O30 102.6(3) . . ?
O29 Cd3 O30 56.0(3) . . ?
O20 Cd3 O25 99.2(3) . . ?
O12 Cd3 O25 149.0(3) 1_565 . ?
O26 Cd3 O25 55.4(3) . . ?
O29 Cd3 O25 96.0(3) . . ?
O30 Cd3 O25 84.3(3) . . ?
O20 Cd3 Ca2 75.5(2) . . ?
O12 Cd3 Ca2 84.9(2) 1_565 . ?
O26 Cd3 Ca2 40.78(17) . . ?
O29 Cd3 Ca2 160.9(2) . . ?
O30 Cd3 Ca2 141.4(2) . . ?
O25 Cd3 Ca2 81.07(19) . . ?
C8 O3 Cd4 118.4(7) . . ?
C67 N3 C68 106.2(14) . . ?
C67 N3 H3A 110.5 . . ?
C68 N3 H3A 110.5 . . ?
C67 N3 H3B 110.5 . . ?
C68 N3 H3B 110.5 . . ?
H3A N3 H3B 108.7 . . ?
O7 Cd4 O3 106.7(3) 1_565 . ?
O7 Cd4 O27 108.5(3) 1_565 1_455 ?
O3 Cd4 O27 103.7(3) . 1_455 ?
O7 Cd4 O16 80.8(3) 1_565 2_665 ?
O3 Cd4 O16 112.9(3) . 2_665 ?
O27 Cd4 O16 137.8(3) 1_455 2_665 ?
O7 Cd4 O15 135.8(3) 1_565 2_665 ?
O3 Cd4 O15 96.8(3) . 2_665 ?
O27 Cd4 O15 101.3(3) 1_455 2_665 ?
O16 Cd4 O15 55.4(3) 2_665 2_665 ?
O7 Cd4 C32 107.8(3) 1_565 2_665 ?
O3 Cd4 C32 107.5(3) . 2_665 ?
O27 Cd4 C32 121.7(3) 1_455 2_665 ?
O16 Cd4 C32 27.3(3) 2_665 2_665 ?
O15 Cd4 C32 28.2(3) 2_665 2_665 ?
O7 Cd4 Ca2 83.9(2) 1_565 3_465 ?
O3 Cd4 Ca2 81.6(2) . 3_465 ?
O27 Cd4 Ca2 39.95(18) 1_455 3_465 ?
O16 Cd4 Ca2 161.4(2) 2_665 3_465 ?
O15 Cd4 Ca2 137.3(2) 2_665 3_465 ?
C32 Cd4 Ca2 161.6(2) 2_665 3_465 ?
C8 O4 Ca2 148.6(8) . 3_465 ?
C72 N4 C71 97.7(13) . . ?
C72 N4 H4A 112.2 . . ?
C71 N4 H4A 112.2 . . ?
C72 N4 H4B 112.2 . . ?
C71 N4 H4B 112.2 . . ?
H4A N4 H4B 109.8 . . ?
C73 N5 C76 116.6(15) . . ?
C73 N5 C75 128.0(15) . . ?
C76 N5 C75 114.5(14) . . ?
C9 O5 Cd1 131.4(7) . . ?
C9 O6 Ca1 132.3(7) . . ?
C16 O7 Cd4 116.5(7) . 1_545 ?
C16 O8 Ca2 150.5(7) . 3_455 ?
C17 O9 Ca1 156.6(7) . . ?
C17 O10 Cd2 109.2(7) . . ?
C24 O11 Ca2 154.0(7) . 1_545 ?
C24 O12 Cd3 114.1(7) . 1_545 ?
C25 O13 Cd2 92.4(8) . . ?
C25 O14 Cd2 89.1(7) . . ?
C32 O15 Cd4 89.7(6) . 2_664 ?
C32 O16 Cd4 93.0(7) . 2_664 ?
C33 O17 Cd2 122.4(7) . . ?
C33 O18 Ca1 146.5(8) . . ?
C40 O19 Ca2 139.2(7) . . ?
C40 O20 Cd3 130.1(7) . . ?
C41 O21 Ca1 141.3(8) . . ?
C41 O21 Cd1 100.8(7) . . ?
Ca1 O21 Cd1 108.4(3) . . ?
C48 O23 Cd2 87.2(6) . 3 ?
C48 O24 Cd2 97.1(7) . 3 ?
C48 O24 Ca1 127.3(7) . 3 ?
Cd2 O24 Ca1 103.3(3) 3 3 ?
C49 O25 Cd3 88.3(6) . . ?
C49 O26 Cd3 94.0(6) . . ?
C49 O26 Ca2 124.5(7) . . ?
Cd3 O26 Ca2 99.6(3) . . ?
C56 O27 Cd4 104.8(8) . 1_655 ?
C56 O27 Ca2 130.6(8) . 3_565 ?
Cd4 O27 Ca2 102.1(3) 1_655 3_565 ?
C57 O29 Cd3 90.0(7) . . ?
C57 O30 Cd3 88.8(6) . . ?
C64 O31 Cd1 99.1(8) . 2_764 ?
C64 O32 Cd1 85.4(7) . 2_764 ?
C73 O33 Cd1 128.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.673
_refine_diff_density_min         -3.090
_refine_diff_density_rms         0.146
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 0.719 0.032 0.133 58 11 ' '
2 0.473 -0.226 -0.106 1778 381 ' '
3 0.745 -0.129 0.394 1778 381 ' '
4 0.281 -0.032 0.633 58 11 ' '
5 0.042 0.138 0.704 20 4 ' '
6 0.542 0.362 0.704 20 4 ' '
7 0.219 0.468 0.133 58 11 ' '
8 0.781 0.532 0.633 58 11 ' '
9 0.458 0.638 0.204 20 4 ' '
10 0.958 0.862 0.204 20 4 ' '
_platon_squeeze_details          ?
