# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
T.Maji
P.Kanoo
G.Mostafa
R.Matsuda
S.Kitagawa
_publ_contact_author_email       tmaji@jncasr.ac.in
_publ_contact_author_name        'Maji, Tapas'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 818756'
#TrackingRef '- Compound1.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H25 Cd2 N6 O13.50'
_chemical_formula_weight         838.30

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   41.641(6)
_cell_length_b                   10.618(3)
_cell_length_c                   14.232(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.71(3)
_cell_angle_gamma                90.00
_cell_volume                     5994(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3320
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_process_details   REQABA

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12623
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6816
_reflns_number_gt                6604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Mercury diffractometer'
_computing_cell_refinement       Rigaku
_computing_data_reduction        SAINT
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'

_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.
;

_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^)+(0.0203P)^2^+4.2670P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6816
_refine_ls_number_parameters     396
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.163098(4) 0.146147(13) 0.208848(11) 0.02405(5) Uani 1 1 d . . .
Cd2 Cd 0.157646(4) 0.296182(13) -0.098387(11) 0.02417(5) Uani 1 1 d . . .
O1 O 0.21046(4) 0.04058(16) 0.16669(12) 0.0336(3) Uani 1 1 d . . .
O2 O 0.15784(4) -0.01250(15) 0.09122(12) 0.0315(3) Uani 1 1 d . . .
O3 O 0.18411(5) 0.11643(15) -0.05061(12) 0.0336(4) Uani 1 1 d . . .
O4 O 0.16233(5) 0.03014(16) -0.19737(12) 0.0405(4) Uani 1 1 d . . .
O5 O 0.14592(5) 0.37059(15) 0.19380(12) 0.0343(4) Uani 1 1 d . . .
O6 O 0.16387(5) 0.28681(14) 0.07822(12) 0.0317(3) Uani 1 1 d . . .
O7 O 0.16781(7) 0.6379(2) 0.25764(15) 0.0582(6) Uani 1 1 d . . .
O8 O 0.11312(8) 0.6452(3) 0.22244(19) 0.0762(9) Uani 1 1 d . . .
N1 N 0.19282(5) -0.19390(16) -0.12489(14) 0.0255(4) Uani 1 1 d . . .
N2 N 0.14012(5) 0.48382(16) -0.04410(13) 0.0247(3) Uani 1 1 d . . .
N5 N 0.10307(5) 0.1150(2) 0.17211(16) 0.0358(4) Uani 1 1 d . . .
N6 N -0.10314(5) -0.2066(2) 0.10488(16) 0.0360(5) Uani 1 1 d . . .
N7 N -0.00451(6) -0.0893(3) 0.1292(2) 0.0532(6) Uani 1 1 d . . .
N8 N 0.00093(6) 0.0235(3) 0.1223(2) 0.0507(6) Uani 1 1 d . . .
C1 C 0.18860(6) -0.0222(2) 0.10291(15) 0.0260(4) Uani 1 1 d . . .
C2 C 0.19848(5) -0.1187(2) 0.03872(16) 0.0253(4) Uani 1 1 d . . .
C3 C 0.21111(6) -0.2361(2) 0.07736(17) 0.0307(4) Uani 1 1 d . . .
H1 H 0.2170 -0.2510 0.1449 0.037 Uiso 1 1 calc R . .
C4 C 0.21461(6) -0.3293(2) 0.01383(18) 0.0331(5) Uani 1 1 d . . .
H2 H 0.2236 -0.4072 0.0382 0.040 Uiso 1 1 calc R . .
C5 C 0.20459(6) -0.3059(2) -0.08656(18) 0.0307(5) Uani 1 1 d . . .
H3 H 0.2061 -0.3705 -0.1291 0.037 Uiso 1 1 calc R . .
C6 C 0.19063(5) -0.10093(19) -0.06236(15) 0.0232(4) Uani 1 1 d . . .
C7 C 0.17816(5) 0.02521(19) -0.10789(15) 0.0243(4) Uani 1 1 d . . .
C8 C 0.13908(9) 0.6292(2) 0.19906(18) 0.0424(7) Uani 1 1 d . . .
C9 C 0.13536(6) 0.6087(2) 0.09114(15) 0.0278(4) Uani 1 1 d . . .
C10 C 0.12496(7) 0.7102(2) 0.02736(18) 0.0342(5) Uani 1 1 d . . .
H4 H 0.1199 0.7869 0.0511 0.041 Uiso 1 1 calc R . .
C11 C 0.12216(7) 0.6967(2) -0.07085(18) 0.0336(5) Uani 1 1 d . . .
H5 H 0.1150 0.7636 -0.1143 0.040 Uiso 1 1 calc R . .
C12 C 0.13015(6) 0.5828(2) -0.10394(16) 0.0307(5) Uani 1 1 d . . .
H6 H 0.1286 0.5743 -0.1702 0.037 Uiso 1 1 calc R . .
C13 C 0.14236(5) 0.49519(19) 0.05225(14) 0.0217(4) Uani 1 1 d . . .
C14 C 0.15157(5) 0.37675(19) 0.11289(15) 0.0234(4) Uani 1 1 d . . .
C29 C 0.07928(7) 0.2032(3) 0.1564(2) 0.0439(6) Uani 1 1 d . . .
H13 H 0.0855 0.2874 0.1572 0.053 Uiso 1 1 calc R . .
C30 C 0.09375(7) -0.0061(3) 0.1691(2) 0.0385(5) Uani 1 1 d . . .
H14 H 0.1103 -0.0680 0.1793 0.046 Uiso 1 1 calc R . .
C31 C 0.04560(8) 0.1739(3) 0.1391(3) 0.0534(7) Uani 1 1 d . . .
H15 H 0.0296 0.2376 0.1289 0.064 Uiso 1 1 calc R . .
C32 C 0.06058(7) -0.0429(3) 0.1514(2) 0.0408(6) Uani 1 1 d . . .
H16 H 0.0548 -0.1277 0.1492 0.049 Uiso 1 1 calc R . .
C33 C 0.03610(7) 0.0499(3) 0.1371(2) 0.0417(6) Uani 1 1 d . . .
C34 C -0.07655(7) -0.2825(3) 0.1311(3) 0.0472(7) Uani 1 1 d . . .
H17 H -0.0800 -0.3658 0.1460 0.057 Uiso 1 1 calc R . .
C35 C -0.09780(6) -0.0861(3) 0.08511(19) 0.0397(6) Uani 1 1 d . . .
H18 H -0.1162 -0.0320 0.0662 0.048 Uiso 1 1 calc R . .
C36 C -0.04392(8) -0.2451(3) 0.1377(3) 0.0539(7) Uani 1 1 d . . .
H19 H -0.0261 -0.3019 0.1550 0.065 Uiso 1 1 calc R . .
C37 C -0.06630(7) -0.0382(3) 0.0915(2) 0.0424(6) Uani 1 1 d . . .
H20 H -0.0634 0.0462 0.0785 0.051 Uiso 1 1 calc R . .
C38 C -0.03893(7) -0.1211(3) 0.1179(2) 0.0427(6) Uani 1 1 d . . .
O1W O 0.21459(5) 0.36885(17) -0.04711(14) 0.0389(4) Uani 1 1 d . . .
H1W1 H 0.2175 0.4447 -0.0617 0.047 Uiso 1 1 d R . .
H2W1 H 0.2184 0.3219 -0.0909 0.047 Uiso 1 1 d R . .
O2W O 0.24313(5) 0.2674(2) 0.14151(17) 0.0518(5) Uani 1 1 d . . .
H1W2 H 0.2288 0.2198 0.1555 0.062 Uiso 1 1 d R . .
H2W2 H 0.2328 0.3326 0.1132 0.062 Uiso 1 1 d R . .
O3W O 0.22353(6) 0.4853(2) 0.22616(18) 0.0598(6) Uani 1 1 d . . .
H1W3 H 0.2036 0.4655 0.2256 0.072 Uiso 1 1 d R . .
H2W3 H 0.2350 0.4186 0.2332 0.072 Uiso 1 1 d R . .
O4W O 0.0000 0.4847(11) 0.2500 0.246(5) Uiso 1 2 d SD . .
H1W4 H -0.0195 0.5137 0.2703 0.296 Uiso 0.50 1 d PR . .
H2W4 H 0.0149 0.4443 0.3101 0.296 Uiso 0.50 1 d PR . .
O5W O -0.04475(9) 0.5379(7) 0.3663(2) 0.211(3) Uiso 1 1 d D . .
H1W5 H -0.0676 0.5102 0.3534 0.253 Uiso 1 1 d R . .
H2W5 H -0.0381 0.5697 0.4331 0.253 Uiso 1 1 d R . .
O6W O -0.0327(3) 0.6155 0.5620 0.307(5) Uiso 1 1 d D . .
H2W6 H -0.0424 0.6817 0.5902 0.368 Uiso 1 1 d R . .
H1W6 H -0.0177 0.5569 0.6048 0.368 Uiso 1 1 d R . .

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
Cd1 0.03251(9) 0.02090(8) 0.02043(8) 0.00158(5) 0.01055(6) 0.00014(5)
Cd2 0.03142(9) 0.02058(8) 0.02214(9) 0.00119(5) 0.01058(6) 0.00132(5)
O1 0.0381(9) 0.0327(8) 0.0279(8) -0.0070(7) 0.0068(7) -0.0007(7)
O2 0.0351(8) 0.0318(8) 0.0297(8) -0.0029(6) 0.0129(7) 0.0037(7)
O3 0.0501(10) 0.0209(7) 0.0278(8) -0.0017(6) 0.0088(7) 0.0026(7)
O4 0.0611(12) 0.0285(8) 0.0259(8) -0.0018(7) 0.0043(8) 0.0110(8)
O5 0.0571(11) 0.0265(8) 0.0245(8) 0.0039(6) 0.0203(8) 0.0006(7)
O6 0.0472(10) 0.0241(7) 0.0263(8) 0.0015(6) 0.0152(7) 0.0068(7)
O7 0.0932(18) 0.0480(12) 0.0254(9) -0.0104(8) 0.0063(10) -0.0103(11)
O8 0.113(2) 0.0846(19) 0.0530(14) 0.0121(12) 0.0572(16) 0.0411(17)
N1 0.0299(9) 0.0206(8) 0.0271(9) -0.0032(7) 0.0104(7) 0.0006(7)
N2 0.0330(9) 0.0233(8) 0.0194(8) 0.0004(7) 0.0104(7) -0.0009(7)
N5 0.0316(10) 0.0391(11) 0.0384(11) -0.0035(9) 0.0134(9) -0.0055(8)
N6 0.0313(10) 0.0437(12) 0.0324(10) 0.0043(8) 0.0089(8) -0.0078(8)
N7 0.0359(12) 0.0570(16) 0.0684(17) 0.0068(13) 0.0186(12) -0.0049(11)
N8 0.0356(12) 0.0574(16) 0.0602(16) 0.0030(12) 0.0161(11) -0.0074(11)
C1 0.0356(11) 0.0226(10) 0.0203(9) 0.0012(7) 0.0095(8) 0.0020(8)
C2 0.0298(10) 0.0223(9) 0.0240(10) -0.0003(8) 0.0086(8) 0.0003(8)
C3 0.0349(11) 0.0277(10) 0.0273(11) 0.0054(9) 0.0062(9) 0.0011(9)
C4 0.0392(12) 0.0226(10) 0.0368(12) 0.0039(9) 0.0107(10) 0.0053(9)
C5 0.0367(12) 0.0216(10) 0.0344(12) -0.0060(9) 0.0119(10) 0.0007(8)
C6 0.0281(10) 0.0178(9) 0.0257(10) -0.0036(8) 0.0113(8) -0.0012(7)
C7 0.0300(10) 0.0197(9) 0.0248(10) 0.0009(7) 0.0108(8) 0.0032(8)
C8 0.084(2) 0.0226(10) 0.0243(12) 0.0002(9) 0.0221(13) 0.0074(12)
C9 0.0402(12) 0.0238(10) 0.0217(10) -0.0014(8) 0.0128(9) 0.0013(9)
C10 0.0506(14) 0.0218(10) 0.0326(12) 0.0017(8) 0.0163(11) 0.0043(9)
C11 0.0486(14) 0.0239(10) 0.0295(11) 0.0065(9) 0.0136(10) 0.0047(9)
C12 0.0432(12) 0.0292(11) 0.0206(10) 0.0040(8) 0.0111(9) -0.0007(9)
C13 0.0280(9) 0.0207(9) 0.0178(9) -0.0006(7) 0.0089(7) -0.0009(7)
C14 0.0303(10) 0.0197(9) 0.0202(9) 0.0022(7) 0.0075(8) -0.0026(8)
C29 0.0346(13) 0.0383(14) 0.0601(18) 0.0013(12) 0.0161(12) -0.0015(10)
C30 0.0369(12) 0.0389(13) 0.0426(13) -0.0048(11) 0.0166(11) -0.0069(10)
C31 0.0365(14) 0.0487(16) 0.074(2) 0.0017(15) 0.0159(14) -0.0003(12)
C32 0.0383(13) 0.0429(14) 0.0421(14) -0.0017(11) 0.0134(11) -0.0126(11)
C33 0.0321(12) 0.0521(15) 0.0411(13) 0.0012(12) 0.0115(10) -0.0078(11)
C34 0.0384(14) 0.0419(14) 0.0648(19) 0.0062(13) 0.0209(13) -0.0043(11)
C35 0.0313(12) 0.0492(15) 0.0368(13) 0.0081(11) 0.0077(10) -0.0051(11)
C36 0.0378(15) 0.0526(17) 0.074(2) 0.0067(16) 0.0208(14) -0.0014(13)
C37 0.0367(13) 0.0494(15) 0.0394(13) 0.0083(12) 0.0089(11) -0.0114(11)
C38 0.0319(12) 0.0562(16) 0.0413(14) 0.0017(12) 0.0131(11) -0.0096(11)
O1W 0.0407(10) 0.0310(8) 0.0446(10) 0.0006(7) 0.0125(8) -0.0011(7)
O2W 0.0451(11) 0.0505(11) 0.0636(14) 0.0050(10) 0.0220(10) -0.0019(9)
O3W 0.0560(13) 0.0555(13) 0.0611(14) -0.0134(11) 0.0075(11) -0.0095(10)

_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 O4 2.3047(18) 6_556 ?
Cd1 O2 2.3377(17) . ?
Cd1 N1 2.368(2) 6_556 ?
Cd1 O6 2.3925(16) . ?
Cd1 N5 2.416(2) . ?
Cd1 O5 2.4787(18) . ?
Cd1 O1 2.4952(17) . ?
Cd1 C1 2.752(2) . ?
Cd2 O3 2.2054(17) . ?
Cd2 O7 2.323(2) 6_565 ?
Cd2 N2 2.3328(18) . ?
Cd2 O1W 2.3870(19) . ?
Cd2 N6 2.437(2) 5 ?
Cd2 O6 2.4492(18) . ?
O1 C1 1.263(3) . ?
O2 C1 1.245(3) . ?
O3 C7 1.241(3) . ?
O4 C7 1.244(3) . ?
O4 Cd1 2.3047(18) 6 ?
O5 C14 1.245(3) . ?
O6 C14 1.254(3) . ?
O7 C8 1.236(4) . ?
O7 Cd2 2.323(2) 6_566 ?
O8 C8 1.236(4) . ?
N1 C5 1.337(3) . ?
N1 C6 1.351(3) . ?
N1 Cd1 2.368(2) 6 ?
N2 C12 1.337(3) . ?
N2 C13 1.351(3) . ?
N5 C29 1.332(4) . ?
N5 C30 1.341(3) . ?
N6 C34 1.328(4) . ?
N6 C35 1.343(4) . ?
N6 Cd2 2.437(2) 5 ?
N7 N8 1.228(4) . ?
N7 C38 1.433(3) . ?
N8 C33 1.442(3) . ?
C1 C2 1.511(3) . ?
C2 C6 1.388(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.378(3) . ?
C3 H1 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H2 0.9300 . ?
C5 H3 0.9300 . ?
C6 C7 1.510(3) . ?
C8 C9 1.512(3) . ?
C9 C10 1.391(3) . ?
C9 C13 1.393(3) . ?
C10 C11 1.374(3) . ?
C10 H4 0.9300 . ?
C11 C12 1.375(3) . ?
C11 H5 0.9300 . ?
C12 H6 0.9300 . ?
C13 C14 1.507(3) . ?
C29 C31 1.384(4) . ?
C29 H13 0.9300 . ?
C30 C32 1.383(4) . ?
C30 H14 0.9300 . ?
C31 C33 1.373(4) . ?
C31 H15 0.9300 . ?
C32 C33 1.388(4) . ?
C32 H16 0.9300 . ?
C34 C36 1.391(4) . ?
C34 H17 0.9300 . ?
C35 C37 1.384(4) . ?
C35 H18 0.9300 . ?
C36 C38 1.375(4) . ?
C36 H19 0.9300 . ?
C37 C38 1.398(4) . ?
C37 H20 0.9300 . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8500 . ?
O2W H1W2 0.8498 . ?
O2W H2W2 0.8500 . ?
O3W H1W3 0.8554 . ?
O3W H2W3 0.8428 . ?
O4W H1W4 0.9886 . ?
O4W H2W4 0.9893 . ?
O5W H1W5 0.9574 . ?
O5W H2W5 0.9672 . ?
O6W H2W6 0.9580 . ?
O6W H1W6 0.9589 . ?

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
O4 Cd1 O2 79.32(6) 6_556 . ?
O4 Cd1 N1 71.96(6) 6_556 6_556 ?
O2 Cd1 N1 140.94(6) . 6_556 ?
O4 Cd1 O6 164.32(6) 6_556 . ?
O2 Cd1 O6 85.06(6) . . ?
N1 Cd1 O6 121.09(6) 6_556 . ?
O4 Cd1 N5 79.55(8) 6_556 . ?
O2 Cd1 N5 83.18(7) . . ?
N1 Cd1 N5 115.95(7) 6_556 . ?
O6 Cd1 N5 100.07(7) . . ?
O4 Cd1 O5 140.93(6) 6_556 . ?
O2 Cd1 O5 132.01(6) . . ?
N1 Cd1 O5 85.98(6) 6_556 . ?
O6 Cd1 O5 53.45(5) . . ?
N5 Cd1 O5 81.97(7) . . ?
O4 Cd1 O1 85.73(7) 6_556 . ?
O2 Cd1 O1 54.04(6) . . ?
N1 Cd1 O1 97.20(6) 6_556 . ?
O6 Cd1 O1 83.98(6) . . ?
N5 Cd1 O1 136.72(7) . . ?
O5 Cd1 O1 129.77(6) . . ?
O4 Cd1 C1 82.26(7) 6_556 . ?
O2 Cd1 C1 26.76(6) . . ?
N1 Cd1 C1 121.01(6) 6_556 . ?
O6 Cd1 C1 83.17(6) . . ?
N5 Cd1 C1 109.81(7) . . ?
O5 Cd1 C1 136.61(6) . . ?
O1 Cd1 C1 27.29(6) . . ?
O3 Cd2 O7 108.95(7) . 6_565 ?
O3 Cd2 N2 144.52(6) . . ?
O7 Cd2 N2 101.18(7) 6_565 . ?
O3 Cd2 O1W 80.14(7) . . ?
O7 Cd2 O1W 75.02(8) 6_565 . ?
N2 Cd2 O1W 90.25(6) . . ?
O3 Cd2 N6 92.64(7) . 5 ?
O7 Cd2 N6 120.13(9) 6_565 5 ?
N2 Cd2 N6 87.96(7) . 5 ?
O1W Cd2 N6 164.80(7) . 5 ?
O3 Cd2 O6 76.20(6) . . ?
O7 Cd2 O6 157.93(8) 6_565 . ?
N2 Cd2 O6 68.96(6) . . ?
O1W Cd2 O6 85.08(7) . . ?
N6 Cd2 O6 80.19(7) 5 . ?
C1 O1 Cd1 87.73(13) . . ?
C1 O2 Cd1 95.49(13) . . ?
C7 O3 Cd2 119.44(15) . . ?
C7 O4 Cd1 117.53(14) . 6 ?
C14 O5 Cd1 89.97(13) . . ?
C14 O6 Cd1 93.79(13) . . ?
C14 O6 Cd2 116.40(13) . . ?
Cd1 O6 Cd2 143.19(7) . . ?
C8 O7 Cd2 102.6(2) . 6_566 ?
C5 N1 C6 118.08(19) . . ?
C5 N1 Cd1 127.83(15) . 6 ?
C6 N1 Cd1 112.49(14) . 6 ?
C12 N2 C13 119.24(18) . . ?
C12 N2 Cd2 121.89(14) . . ?
C13 N2 Cd2 118.72(13) . . ?
C29 N5 C30 118.4(2) . . ?
C29 N5 Cd1 127.45(18) . . ?
C30 N5 Cd1 114.11(17) . . ?
C34 N6 C35 117.4(2) . . ?
C34 N6 Cd2 117.45(17) . 5 ?
C35 N6 Cd2 125.16(17) . 5 ?
N8 N7 C38 115.0(3) . . ?
N7 N8 C33 112.4(3) . . ?
O2 C1 O1 122.7(2) . . ?
O2 C1 C2 115.72(19) . . ?
O1 C1 C2 121.6(2) . . ?
O2 C1 Cd1 57.75(11) . . ?
O1 C1 Cd1 64.98(12) . . ?
C2 C1 Cd1 173.47(16) . . ?
C6 C2 C3 118.1(2) . . ?
C6 C2 C1 120.86(19) . . ?
C3 C2 C1 120.36(19) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H1 120.5 . . ?
C2 C3 H1 120.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H2 120.4 . . ?
C5 C4 H2 120.4 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H3 118.7 . . ?
C4 C5 H3 118.7 . . ?
N1 C6 C2 122.80(19) . . ?
N1 C6 C7 116.68(18) . . ?
C2 C6 C7 120.50(18) . . ?
O3 C7 O4 125.2(2) . . ?
O3 C7 C6 115.88(19) . . ?
O4 C7 C6 118.85(18) . . ?
O7 C8 O8 123.7(3) . . ?
O7 C8 C9 118.4(3) . . ?
O8 C8 C9 117.8(3) . . ?
C10 C9 C13 118.2(2) . . ?
C10 C9 C8 117.8(2) . . ?
C13 C9 C8 124.0(2) . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H4 120.1 . . ?
C9 C10 H4 120.1 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 H5 120.5 . . ?
C12 C11 H5 120.5 . . ?
N2 C12 C11 122.3(2) . . ?
N2 C12 H6 118.9 . . ?
C11 C12 H6 118.9 . . ?
N2 C13 C9 121.48(19) . . ?
N2 C13 C14 115.68(17) . . ?
C9 C13 C14 122.80(18) . . ?
O5 C14 O6 122.60(19) . . ?
O5 C14 C13 119.10(19) . . ?
O6 C14 C13 118.27(18) . . ?
N5 C29 C31 122.3(3) . . ?
N5 C29 H13 118.9 . . ?
C31 C29 H13 118.9 . . ?
N5 C30 C32 122.7(3) . . ?
N5 C30 H14 118.6 . . ?
C32 C30 H14 118.6 . . ?
C33 C31 C29 119.3(3) . . ?
C33 C31 H15 120.3 . . ?
C29 C31 H15 120.3 . . ?
C30 C32 C33 118.3(3) . . ?
C30 C32 H16 120.8 . . ?
C33 C32 H16 120.8 . . ?
C31 C33 C32 118.9(3) . . ?
C31 C33 N8 117.5(3) . . ?
C32 C33 N8 123.5(3) . . ?
N6 C34 C36 124.0(3) . . ?
N6 C34 H17 118.0 . . ?
C36 C34 H17 118.0 . . ?
N6 C35 C37 123.4(3) . . ?
N6 C35 H18 118.3 . . ?
C37 C35 H18 118.3 . . ?
C38 C36 C34 117.7(3) . . ?
C38 C36 H19 121.1 . . ?
C34 C36 H19 121.1 . . ?
C35 C37 C38 117.7(3) . . ?
C35 C37 H20 121.1 . . ?
C38 C37 H20 121.1 . . ?
C36 C38 C37 119.7(2) . . ?
C36 C38 N7 114.3(3) . . ?
C37 C38 N7 126.0(3) . . ?
Cd2 O1W H1W1 115.8 . . ?
Cd2 O1W H2W1 88.7 . . ?
H1W1 O1W H2W1 107.7 . . ?
H1W2 O2W H2W2 107.7 . . ?
H1W3 O3W H2W3 107.9 . . ?
H1W4 O4W H2W4 103.7 . . ?
H1W5 O5W H2W5 105.5 . . ?
H2W6 O6W H1W6 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.083