# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 912851'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H40 Cd4 O25 Rb, C2 H8 N, H2 O'
_chemical_formula_sum            'C72 H50 Cd4 N O26 Rb'
_chemical_formula_weight         1880.20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   pnna
_symmetry_space_group_name_Hall  '-P 2a 2bc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   26.092(7)
_cell_length_b                   15.839(4)
_cell_length_c                   17.659(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7298(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11371
_cell_measurement_theta_min      3.0086
_cell_measurement_theta_max      27.4835
_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3704
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5180
_exptl_absorpt_correction_T_max  0.6005
_exptl_absorpt_process_details   RIGAKU/MSC(2004)
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(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  
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39922
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         24.00
_reflns_number_total             5722
_reflns_number_gt                4647
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. some other restraints were listed as follows:
isor 0.005 o10 o12 o13 n14 c36 c37
PLAN
FREE Cd3 C28
TEMP 20
dfix 1.50 0.01 n14 c36 n14 c37
dfix 2.3 c36 c37
simu 0.02 0.04 3.0 n14 c36 c37
SIZE 0.4 0.3 0.3
BOND
OMIT 2 1 2
OMIT 2 3 0
OMIT 3 1 1
OMIT 4 1 0
OMIT 7 1 1
OMIT 9 5 1
OMIT 5 2 5
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1332P)^2^+25.1785P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     481
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2409
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
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
Cd2 Cd 0.5000 0.0000 0.0000 0.0604(3) Uani 1 2 d S . .
Cd3 Cd 0.2500 0.0000 -0.16340(5) 0.0600(3) Uani 1 2 d S . .
Cd1 Cd 0.39138(3) 0.01589(5) -0.12621(4) 0.0670(3) Uani 1 1 d . . .
C1 C 0.6738(6) 0.4861(10) 0.2187(7) 0.103(4) Uani 1 1 d . . .
C2 C 0.6520(4) 0.4755(7) 0.1422(5) 0.067(2) Uani 1 1 d . . .
C3 C 0.6049(4) 0.5093(8) 0.1262(7) 0.085(3) Uani 1 1 d . . .
H3A H 0.5878 0.5422 0.1616 0.102 Uiso 1 1 calc R . .
C4 C 0.5833(5) 0.4932(9) 0.0554(8) 0.100(4) Uani 1 1 d . . .
H4A H 0.5511 0.5148 0.0440 0.120 Uiso 1 1 calc R . .
C5 C 0.6089(5) 0.4461(8) 0.0026(6) 0.085(3) Uani 1 1 d . . .
C6 C 0.6556(6) 0.4183(8) 0.0172(7) 0.099(4) Uani 1 1 d . . .
H6A H 0.6739 0.3889 -0.0196 0.119 Uiso 1 1 calc R . .
C7 C 0.6773(5) 0.4330(7) 0.0879(6) 0.089(3) Uani 1 1 d . . .
H7A H 0.7101 0.4131 0.0978 0.106 Uiso 1 1 calc R . .
C8 C 0.5524(5) 0.3684(6) -0.0723(6) 0.083(3) Uani 1 1 d . . .
C9 C 0.5250(5) 0.3647(7) -0.1413(6) 0.089(3) Uani 1 1 d . . .
H9A H 0.5300 0.4050 -0.1789 0.107 Uiso 1 1 calc R . .
C10 C 0.4903(4) 0.2988(6) -0.1511(5) 0.072(3) Uani 1 1 d . . .
H10A H 0.4713 0.2961 -0.1955 0.087 Uiso 1 1 calc R . .
C11 C 0.4835(4) 0.2372(6) -0.0966(5) 0.069(2) Uani 1 1 d . . .
C12 C 0.5104(4) 0.2435(7) -0.0284(6) 0.079(3) Uani 1 1 d . . .
H12A H 0.5050 0.2038 0.0096 0.094 Uiso 1 1 calc R . .
C13 C 0.5452(5) 0.3085(7) -0.0171(6) 0.093(3) Uani 1 1 d . . .
H13A H 0.5636 0.3115 0.0279 0.112 Uiso 1 1 calc R . .
C14 C 0.4489(4) 0.1636(7) -0.1096(6) 0.074(3) Uani 1 1 d . . .
C15 C 0.5115(5) 0.4281(6) 0.3242(6) 0.078(3) Uani 1 1 d . . .
C16 C 0.4705(4) 0.4095(6) 0.2678(5) 0.068(2) Uani 1 1 d . . .
C17 C 0.4213(5) 0.4103(7) 0.2905(6) 0.088(3) Uani 1 1 d . . .
H17A H 0.4134 0.4158 0.3416 0.106 Uiso 1 1 calc R . .
C18 C 0.3828(5) 0.4032(9) 0.2382(7) 0.100(4) Uani 1 1 d . . .
H18A H 0.3487 0.4078 0.2533 0.120 Uiso 1 1 calc R . .
C19 C 0.3945(4) 0.3893(7) 0.1644(6) 0.078(3) Uani 1 1 d . . .
C20 C 0.4424(5) 0.3849(7) 0.1417(6) 0.085(3) Uani 1 1 d . . .
H20A H 0.4499 0.3747 0.0910 0.103 Uiso 1 1 calc R . .
C21 C 0.4815(5) 0.3957(8) 0.1938(5) 0.085(3) Uani 1 1 d . . .
H21A H 0.5155 0.3935 0.1779 0.101 Uiso 1 1 calc R . .
C22 C 0.3431(4) 0.3256(6) 0.0669(6) 0.077(3) Uani 1 1 d . . .
C23 C 0.3095(4) 0.3410(7) 0.0092(7) 0.093(3) Uani 1 1 d . . .
H23A H 0.2965 0.3952 0.0024 0.111 Uiso 1 1 calc R . .
C24 C 0.2947(4) 0.2778(8) -0.0386(7) 0.093(4) Uani 1 1 d . . .
H24A H 0.2724 0.2897 -0.0782 0.112 Uiso 1 1 calc R . .
C25 C 0.3122(3) 0.1975(6) -0.0291(6) 0.070(3) Uani 1 1 d . . .
C26 C 0.3480(4) 0.1806(6) 0.0271(6) 0.071(2) Uani 1 1 d . . .
H26A H 0.3620 0.1270 0.0322 0.085 Uiso 1 1 calc R . .
C27 C 0.3623(4) 0.2449(7) 0.0754(6) 0.083(3) Uani 1 1 d . . .
H27A H 0.3853 0.2337 0.1143 0.100 Uiso 1 1 calc R . .
C28 C 0.2933(3) 0.1255(8) -0.0797(6) 0.077(3) Uani 1 1 d . . .
C29 C 0.3872(6) -0.0932(9) 0.0134(12) 0.114(5) Uani 1 1 d . . .
C30 C 0.3629(4) -0.1369(8) 0.0736(9) 0.098(4) Uani 1 1 d . . .
C31 C 0.3184(5) -0.1845(8) 0.0616(8) 0.100(4) Uani 1 1 d . . .
H31A H 0.3052 -0.1897 0.0129 0.120 Uiso 1 1 calc R . .
C32 C 0.2939(5) -0.2236(9) 0.1213(8) 0.106(4) Uani 1 1 d . . .
H32A H 0.2642 -0.2551 0.1141 0.127 Uiso 1 1 calc R . .
C33 C 0.3148(5) -0.2142(12) 0.1901(8) 0.129(6) Uani 1 1 d . . .
C34 C 0.3583(6) -0.1717(17) 0.2039(12) 0.181(10) Uani 1 1 d . . .
H34A H 0.3716 -0.1681 0.2527 0.217 Uiso 1 1 calc R . .
C35 C 0.3822(6) -0.1346(14) 0.1454(11) 0.141(6) Uani 1 1 d . . .
H35A H 0.4129 -0.1064 0.1541 0.169 Uiso 1 1 calc R . .
O1 O 0.6565(4) 0.5393(9) 0.2638(5) 0.147(5) Uani 1 1 d . . .
O2 O 0.7100(5) 0.4372(8) 0.2373(6) 0.157(5) Uani 1 1 d . . .
O3 O 0.5866(5) 0.4339(6) -0.0674(5) 0.128(4) Uani 1 1 d . . .
O4 O 0.4513(3) 0.1003(5) -0.0668(4) 0.087(2) Uani 1 1 d . . .
O5 O 0.4173(3) 0.1644(5) -0.1619(4) 0.091(2) Uani 1 1 d . . .
O6 O 0.5554(3) 0.4446(6) 0.2976(4) 0.099(2) Uani 1 1 d . . .
O7 O 0.5008(4) 0.4233(6) 0.3933(4) 0.106(3) Uani 1 1 d . . .
O8 O 0.3535(3) 0.3910(5) 0.1120(5) 0.112(3) Uani 1 1 d . . .
O9 O 0.3131(3) 0.0530(5) -0.0745(4) 0.0782(18) Uani 1 1 d . . .
O10 O 0.2579(3) 0.1410(6) -0.1241(6) 0.106(3) Uani 1 1 d U . .
O11 O 0.3713(4) -0.1003(7) -0.0541(7) 0.126(4) Uani 1 1 d . . .
O12 O 0.4233(4) -0.0422(7) 0.0331(7) 0.132(3) Uani 1 1 d U . .
O13 O 0.2863(6) -0.2500 0.2500 0.140(5) Uani 1 2 d SU . .
Rb1 Rb 0.34078(10) 0.2500 -0.2500 0.1522(11) Uani 1 2 d S . .
O14 O 0.2500 0.5000 0.346(4) 0.27(3) Uiso 0.50 2 d SP . .
H14B H 0.2773 0.5337 0.3531 0.321 Uiso 0.25 1 d PR . .
H14C H 0.2227 0.5039 0.3766 0.321 Uiso 0.25 1 d PR . .
O15 O 0.2500 0.5000 0.193(7) 0.42(6) Uiso 0.50 2 d SP . .
H15A H 0.2580 0.5541 0.1831 0.507 Uiso 0.25 1 d PR . .
H15B H 0.2298 0.4877 0.2332 0.507 Uiso 0.25 1 d PR . .
N14 N 0.1705(9) 0.2500 0.7500 0.183(8) Uani 1 2 d SDU . 1
H14A H 0.1936 0.2971 0.7468 0.219 Uiso 0.50 1 d PR . 1
H14D H 0.1848 0.2030 0.7229 0.219 Uiso 0.50 1 d PR . 1
C36 C 0.1188(11) 0.270(3) 0.7196(18) 0.188(10) Uani 0.50 1 d PDU . 1
H36A H 0.1215 0.2877 0.6676 0.283 Uiso 0.50 1 d PR . 1
H36B H 0.0934 0.2269 0.7240 0.283 Uiso 0.50 1 d PR . 1
H36C H 0.1090 0.3180 0.7501 0.283 Uiso 0.50 1 d PR . 1
C37 C 0.1596(11) 0.227(2) 0.8306(8) 0.147(9) Uani 0.50 1 d PDU . 1
H37A H 0.1898 0.2046 0.8542 0.220 Uiso 0.50 1 d PR . 1
H37B H 0.1485 0.2764 0.8576 0.220 Uiso 0.50 1 d PR . 1
H37C H 0.1329 0.1853 0.8315 0.220 Uiso 0.50 1 d PR . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd2 0.0522(6) 0.0820(7) 0.0469(5) 0.0025(4) 0.0039(4) 0.0041(4)
Cd3 0.0520(5) 0.0737(6) 0.0545(6) 0.000 0.000 -0.0172(4)
Cd1 0.0506(4) 0.1018(6) 0.0486(4) -0.0067(3) 0.0025(3) 0.0010(3)
C1 0.103(10) 0.139(12) 0.067(7) 0.007(8) -0.018(7) -0.040(9)
C2 0.065(6) 0.090(6) 0.048(5) -0.004(5) 0.001(4) -0.004(5)
C3 0.063(7) 0.120(9) 0.071(7) -0.019(6) 0.005(5) -0.001(5)
C4 0.076(8) 0.140(11) 0.082(9) 0.016(8) -0.023(7) -0.007(7)
C5 0.117(9) 0.086(7) 0.052(6) 0.003(5) -0.016(6) -0.026(7)
C6 0.136(11) 0.089(8) 0.072(7) -0.019(6) -0.011(7) 0.028(8)
C7 0.096(8) 0.093(7) 0.077(7) -0.006(6) -0.010(6) 0.024(6)
C8 0.120(9) 0.073(6) 0.057(6) -0.006(5) -0.027(6) -0.007(6)
C9 0.129(10) 0.089(7) 0.050(5) 0.002(5) -0.020(6) -0.004(7)
C10 0.084(6) 0.076(6) 0.057(5) -0.004(5) -0.024(5) 0.006(5)
C11 0.070(5) 0.070(6) 0.066(6) -0.006(5) 0.000(5) 0.003(5)
C12 0.102(7) 0.071(6) 0.063(6) 0.006(5) -0.015(5) -0.005(6)
C13 0.128(10) 0.094(8) 0.058(6) 0.002(6) -0.032(6) -0.006(7)
C14 0.067(6) 0.089(7) 0.066(6) -0.006(5) -0.014(5) 0.019(5)
C15 0.110(8) 0.069(6) 0.056(6) -0.002(5) -0.006(6) -0.011(6)
C16 0.082(6) 0.072(5) 0.051(5) -0.001(4) -0.011(5) -0.015(5)
C17 0.105(9) 0.102(8) 0.058(6) -0.009(6) -0.001(6) -0.022(7)
C18 0.102(9) 0.110(9) 0.088(8) -0.018(7) 0.003(7) -0.016(7)
C19 0.085(7) 0.076(6) 0.073(7) -0.016(5) -0.027(6) -0.007(5)
C20 0.096(8) 0.101(8) 0.059(6) -0.016(6) -0.005(6) -0.011(6)
C21 0.089(7) 0.118(8) 0.046(5) -0.009(5) -0.009(5) 0.003(6)
C22 0.066(6) 0.071(6) 0.093(7) -0.025(5) -0.024(5) 0.002(5)
C23 0.076(7) 0.085(7) 0.116(9) -0.024(7) -0.031(7) 0.023(6)
C24 0.074(7) 0.104(8) 0.103(8) -0.026(7) -0.039(6) 0.022(6)
C25 0.045(4) 0.088(7) 0.077(6) -0.027(5) -0.006(4) 0.002(4)
C26 0.072(6) 0.067(5) 0.073(6) -0.004(5) -0.003(5) -0.001(5)
C27 0.092(7) 0.080(7) 0.076(7) -0.008(5) -0.025(6) -0.005(6)
C28 0.040(5) 0.117(9) 0.074(6) -0.024(6) 0.002(5) -0.002(5)
C29 0.087(9) 0.079(8) 0.176(16) -0.005(10) 0.047(11) -0.014(7)
C30 0.059(6) 0.102(8) 0.132(11) 0.023(8) 0.027(7) -0.010(6)
C31 0.092(8) 0.109(9) 0.099(9) 0.016(7) 0.005(7) -0.018(7)
C32 0.087(8) 0.132(11) 0.099(9) 0.036(8) 0.003(7) -0.025(7)
C33 0.086(8) 0.209(17) 0.091(9) 0.055(10) 0.007(7) -0.034(10)
C34 0.094(11) 0.31(3) 0.143(15) 0.015(17) 0.006(11) -0.055(15)
C35 0.091(10) 0.200(19) 0.131(14) -0.003(13) 0.001(10) -0.033(11)
O1 0.126(8) 0.240(13) 0.075(6) -0.064(8) 0.029(6) -0.077(9)
O2 0.206(13) 0.145(9) 0.120(8) 0.014(7) -0.097(9) 0.000(9)
O3 0.200(10) 0.114(6) 0.070(5) 0.016(5) -0.060(6) -0.069(7)
O4 0.093(5) 0.081(4) 0.085(5) 0.005(4) -0.028(4) 0.003(4)
O5 0.086(5) 0.107(5) 0.081(5) 0.009(4) -0.021(4) -0.001(4)
O6 0.102(6) 0.125(6) 0.068(4) 0.004(4) -0.018(4) -0.038(5)
O7 0.161(8) 0.107(6) 0.051(4) -0.010(4) -0.009(5) -0.032(5)
O8 0.105(6) 0.099(6) 0.133(7) -0.042(5) -0.055(6) 0.014(5)
O9 0.068(4) 0.081(5) 0.085(5) -0.017(4) 0.016(4) -0.012(4)
O10 0.097(4) 0.109(4) 0.111(5) -0.034(4) -0.024(4) 0.014(3)
O11 0.126(8) 0.122(8) 0.130(8) 0.036(7) 0.051(7) 0.003(6)
O12 0.123(5) 0.134(5) 0.139(5) -0.002(4) 0.031(4) -0.006(4)
O13 0.135(6) 0.151(7) 0.135(6) 0.015(5) 0.000 0.000
Rb1 0.1302(18) 0.186(3) 0.141(2) 0.0599(19) 0.000 0.000
N14 0.181(9) 0.181(9) 0.186(9) -0.005(5) 0.000 0.000
C36 0.190(11) 0.187(11) 0.189(11) 0.003(5) 0.001(5) 0.000(5)
C37 0.146(10) 0.144(10) 0.151(10) -0.001(5) -0.003(5) -0.001(5)
_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 O12 2.189(11) . ?
Cd2 O12 2.189(11) 5_655 ?
Cd2 O7 2.243(7) 7_655 ?
Cd2 O7 2.243(7) 3 ?
Cd2 O4 2.352(7) . ?
Cd2 O4 2.352(7) 5_655 ?
Cd3 O2 2.271(10) 8_565 ?
Cd3 O2 2.271(10) 7_655 ?
Cd3 O10 2.348(9) . ?
Cd3 O10 2.348(9) 2 ?
Cd3 O9 2.425(7) . ?
Cd3 O9 2.425(7) 2 ?
Cd3 C28 2.724(11) 2 ?
Cd1 O6 2.240(7) 7_655 ?
Cd1 O11 2.299(10) . ?
Cd1 O4 2.310(7) . ?
Cd1 O9 2.312(7) . ?
Cd1 O1 2.339(9) 7_655 ?
Cd1 O5 2.527(8) . ?
C1 O1 1.245(18) . ?
C1 O2 1.265(19) . ?
C1 C2 1.476(16) . ?
C2 C7 1.345(15) . ?
C2 C3 1.368(15) . ?
C3 C4 1.394(17) . ?
C4 C5 1.369(19) . ?
C5 C6 1.323(17) . ?
C5 O3 1.379(13) . ?
C6 C7 1.390(16) . ?
C8 C13 1.373(15) . ?
C8 O3 1.373(13) . ?
C8 C9 1.413(14) . ?
C9 C10 1.393(15) . ?
C10 C11 1.382(14) . ?
C11 C12 1.398(14) . ?
C11 C14 1.492(14) . ?
C12 C13 1.386(15) . ?
C14 O5 1.238(11) . ?
C14 O4 1.257(12) . ?
C15 O7 1.253(12) . ?
C15 O6 1.267(13) . ?
C15 C16 1.490(14) . ?
C16 C21 1.357(13) . ?
C16 C17 1.345(15) . ?
C17 C18 1.369(17) . ?
C18 C19 1.357(17) . ?
C19 C20 1.315(16) . ?
C19 O8 1.413(12) . ?
C20 C21 1.386(15) . ?
C22 O8 1.335(12) . ?
C22 C23 1.366(14) . ?
C22 C27 1.381(14) . ?
C23 C24 1.365(15) . ?
C24 C25 1.361(15) . ?
C25 C26 1.389(13) . ?
C25 C28 1.529(14) . ?
C26 C27 1.379(14) . ?
C28 O10 1.238(12) . ?
C28 O9 1.262(13) . ?
C29 O11 1.27(2) . ?
C29 O12 1.289(18) . ?
C29 C30 1.42(2) . ?
C30 C35 1.37(2) . ?
C30 C31 1.401(17) . ?
C31 C32 1.379(16) . ?
C32 C33 1.339(18) . ?
C33 C34 1.34(2) . ?
C33 O13 1.412(14) . ?
C34 C35 1.34(2) . ?
O1 Cd1 2.339(9) 7_666 ?
O1 Rb1 3.346(15) 5_665 ?
O2 Cd3 2.271(10) 7_666 ?
O5 Rb1 2.872(8) . ?
O6 Cd1 2.240(7) 7_666 ?
O7 Cd2 2.243(7) 3 ?
O10 Rb1 3.550(11) . ?
O13 C33 1.412(14) 3_545 ?
Rb1 O5 2.872(8) 3_554 ?
Rb1 O1 3.346(15) 5_665 ?
Rb1 O1 3.346(15) 7_655 ?
N14 C36 1.488(10) 3_556 ?
N14 C36 1.488(10) . ?
N14 C37 1.496(10) 3_556 ?
N14 C37 1.496(10) . ?
C36 C36 1.25(6) 3_556 ?
C36 C37 1.39(5) 3_556 ?
C37 C36 1.39(5) 3_556 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd2 O12 180 . 5_655 ?
O12 Cd2 O7 92.9(4) . 7_655 ?
O12 Cd2 O7 87.1(4) 5_655 7_655 ?
O12 Cd2 O7 87.1(4) . 3 ?
O12 Cd2 O7 92.9(4) 5_655 3 ?
O7 Cd2 O7 180 7_655 3 ?
O12 Cd2 O4 81.2(4) . . ?
O12 Cd2 O4 98.8(4) 5_655 . ?
O7 Cd2 O4 86.5(3) 7_655 . ?
O7 Cd2 O4 93.5(3) 3 . ?
O12 Cd2 O4 98.8(4) . 5_655 ?
O12 Cd2 O4 81.2(4) 5_655 5_655 ?
O7 Cd2 O4 93.5(3) 7_655 5_655 ?
O7 Cd2 O4 86.5(3) 3 5_655 ?
O4 Cd2 O4 180 . 5_655 ?
O2 Cd3 O2 78.9(7) 8_565 7_655 ?
O2 Cd3 O10 81.5(4) 8_565 . ?
O2 Cd3 O10 127.2(4) 7_655 . ?
O2 Cd3 O10 127.2(4) 8_565 2 ?
O2 Cd3 O10 81.5(4) 7_655 2 ?
O10 Cd3 O10 145.6(5) . 2 ?
O2 Cd3 O9 131.3(4) 8_565 . ?
O2 Cd3 O9 109.8(4) 7_655 . ?
O10 Cd3 O9 54.5(3) . . ?
O10 Cd3 O9 101.4(3) 2 . ?
O2 Cd3 O9 109.8(4) 8_565 2 ?
O2 Cd3 O9 131.3(4) 7_655 2 ?
O10 Cd3 O9 101.4(3) . 2 ?
O10 Cd3 O9 54.5(3) 2 2 ?
O9 Cd3 O9 99.4(3) . 2 ?
O2 Cd3 C28 123.3(4) 8_565 2 ?
O2 Cd3 C28 106.9(4) 7_655 2 ?
O10 Cd3 C28 124.8(4) . 2 ?
O10 Cd3 C28 27.0(3) 2 2 ?
O9 Cd3 C28 100.6(3) . 2 ?
O9 Cd3 C28 27.6(3) 2 2 ?
O6 Cd1 O11 94.0(4) 7_655 . ?
O6 Cd1 O4 98.3(3) 7_655 . ?
O11 Cd1 O4 111.5(4) . . ?
O6 Cd1 O9 155.9(3) 7_655 . ?
O11 Cd1 O9 77.5(3) . . ?
O4 Cd1 O9 105.7(3) . . ?
O6 Cd1 O1 84.9(3) 7_655 7_655 ?
O11 Cd1 O1 117.8(5) . 7_655 ?
O4 Cd1 O1 130.3(4) . 7_655 ?
O9 Cd1 O1 79.4(3) . 7_655 ?
O6 Cd1 O5 98.8(3) 7_655 . ?
O11 Cd1 O5 160.8(4) . . ?
O4 Cd1 O5 52.6(2) . . ?
O9 Cd1 O5 95.6(3) . . ?
O1 Cd1 O5 77.8(4) 7_655 . ?
O1 C1 O2 121.4(13) . . ?
O1 C1 C2 121.5(15) . . ?
O2 C1 C2 117.1(14) . . ?
C7 C2 C3 119.2(10) . . ?
C7 C2 C1 121.3(11) . . ?
C3 C2 C1 119.4(11) . . ?
C2 C3 C4 118.5(11) . . ?
C5 C4 C3 120.9(12) . . ?
C6 C5 C4 119.8(11) . . ?
C6 C5 O3 121.1(13) . . ?
C4 C5 O3 118.9(13) . . ?
C5 C6 C7 119.7(11) . . ?
C2 C7 C6 121.6(11) . . ?
C13 C8 O3 124.6(9) . . ?
C13 C8 C9 120.9(10) . . ?
O3 C8 C9 114.4(9) . . ?
C10 C9 C8 117.8(10) . . ?
C9 C10 C11 121.7(9) . . ?
C10 C11 C12 119.0(9) . . ?
C10 C11 C14 121.5(9) . . ?
C12 C11 C14 119.5(9) . . ?
C13 C12 C11 120.4(10) . . ?
C8 C13 C12 120.1(9) . . ?
O5 C14 O4 119.3(10) . . ?
O5 C14 C11 120.7(10) . . ?
O4 C14 C11 120.0(9) . . ?
O7 C15 O6 125.1(11) . . ?
O7 C15 C16 118.6(11) . . ?
O6 C15 C16 116.2(9) . . ?
C21 C16 C17 119.4(9) . . ?
C21 C16 C15 121.6(10) . . ?
C17 C16 C15 119.0(9) . . ?
C16 C17 C18 120.0(10) . . ?
C19 C18 C17 119.7(12) . . ?
C20 C19 C18 121.1(10) . . ?
C20 C19 O8 121.3(11) . . ?
C18 C19 O8 117.1(11) . . ?
C19 C20 C21 119.4(10) . . ?
C16 C21 C20 120.3(11) . . ?
O8 C22 C23 116.0(9) . . ?
O8 C22 C27 125.3(9) . . ?
C23 C22 C27 118.7(9) . . ?
C22 C23 C24 120.7(10) . . ?
C25 C24 C23 121.0(10) . . ?
C24 C25 C26 119.5(9) . . ?
C24 C25 C28 121.1(9) . . ?
C26 C25 C28 119.4(9) . . ?
C27 C26 C25 118.8(9) . . ?
C26 C27 C22 121.2(10) . . ?
O10 C28 O9 122.1(10) . . ?
O10 C28 C25 117.6(11) . . ?
O9 C28 C25 120.3(9) . . ?
O11 C29 O12 123.3(16) . . ?
O11 C29 C30 121.0(14) . . ?
O12 C29 C30 115.6(18) . . ?
C35 C30 C31 117.4(13) . . ?
C35 C30 C29 121.2(14) . . ?
C31 C30 C29 121.4(15) . . ?
C32 C31 C30 120.6(13) . . ?
C33 C32 C31 117.1(12) . . ?
C32 C33 C34 124.3(14) . . ?
C32 C33 O13 114.9(12) . . ?
C34 C33 O13 120.7(15) . . ?
C35 C34 C33 118.2(18) . . ?
C34 C35 C30 122.2(16) . . ?
C1 O1 Cd1 128.1(11) . 7_666 ?
C1 O1 Rb1 128.4(9) . 5_665 ?
Cd1 O1 Rb1 103.3(4) 7_666 5_665 ?
C1 O2 Cd3 105.9(10) . 7_666 ?
C8 O3 C5 115.8(9) . . ?
C14 O4 Cd1 98.9(6) . . ?
C14 O4 Cd2 150.2(7) . . ?
Cd1 O4 Cd2 101.7(3) . . ?
C14 O5 Cd1 89.0(7) . . ?
C14 O5 Rb1 150.7(7) . . ?
Cd1 O5 Rb1 112.9(3) . . ?
C15 O6 Cd1 116.2(7) . 7_666 ?
C15 O7 Cd2 141.9(7) . 3 ?
C22 O8 C19 122.1(9) . . ?
C28 O9 Cd1 124.3(6) . . ?
C28 O9 Cd3 89.5(6) . . ?
Cd1 O9 Cd3 104.8(3) . . ?
C28 O10 Cd3 93.7(7) . . ?
C28 O10 Rb1 92.2(7) . . ?
Cd3 O10 Rb1 109.3(3) . . ?
C29 O11 Cd1 112.0(11) . . ?
C29 O12 Cd2 142.0(11) . . ?
C33 O13 C33 116.5(16) . 3_545 ?
O5 Rb1 O5 91.9(3) . 3_554 ?
O5 Rb1 O1 119.7(3) . 5_665 ?
O5 Rb1 O1 58.3(2) 3_554 5_665 ?
O5 Rb1 O1 58.3(2) . 7_655 ?
O5 Rb1 O1 119.7(3) 3_554 7_655 ?
O1 Rb1 O1 177.5(4) 5_665 7_655 ?
O5 Rb1 O10 173.0(2) . 3_554 ?
O5 Rb1 O10 81.7(2) 3_554 3_554 ?
O1 Rb1 O10 58.9(2) 5_665 3_554 ?
O1 Rb1 O10 122.9(2) 7_655 3_554 ?
O5 Rb1 O10 81.7(2) . . ?
O5 Rb1 O10 173.0(2) 3_554 . ?
O1 Rb1 O10 122.9(2) 5_665 . ?
O1 Rb1 O10 58.9(2) 7_655 . ?
O10 Rb1 O10 104.9(3) 3_554 . ?
C36 N14 C36 50(2) 3_556 . ?
C36 N14 C37 102.9(13) 3_556 3_556 ?
C36 N14 C37 55(2) . 3_556 ?
C36 N14 C37 55(2) 3_556 . ?
C36 N14 C37 102.9(13) . . ?
C37 N14 C37 158(2) 3_556 . ?
C36 C36 C37 124(3) 3_556 3_556 ?
C36 C36 N14 65.1(12) 3_556 . ?
C37 C36 N14 62.6(11) 3_556 . ?
C36 C37 N14 62.0(11) 3_556 . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.687
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.145