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


data_global
_journal_name_full               'RSC Advances'
_journal_coden_cambridge         1500
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wlya@lynu.edu.cn
_publ_contact_author_name        'Li-Ya Wang'
loop_
_publ_author_name
'Lufang Ma'
'Jian-Hua Qin'
'Liya Wang'
'Dong-Sheng Li'

data_a
_database_code_depnum_ccdc_archive 'CCDC 806327'
#TrackingRef '806237.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C18 H12 Cd3 N2 O20'

_chemical_formula_weight         913.50

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   14.1956(12)

_cell_length_b                   13.5254(11)

_cell_length_c                   12.3722(10)

_cell_angle_alpha                90.00

_cell_angle_beta                 98.9920(10)

_cell_angle_gamma                90.00

_cell_volume                     2346.3(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9994

_cell_measurement_theta_min      2.81

_cell_measurement_theta_max      28.21

_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.34

_exptl_crystal_size_mid          0.21

_exptl_crystal_size_min          0.14

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.586

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1752

_exptl_absorpt_coefficient_mu    2.803

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.4491

_exptl_absorpt_correction_T_max  0.6950

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_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         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            17440

_diffrn_reflns_av_R_equivalents  0.0176

_diffrn_reflns_av_sigmaI/netI    0.0155

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       17

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       14

_diffrn_reflns_theta_min         2.53

_diffrn_reflns_theta_max         25.50

_reflns_number_total             4354

_reflns_number_gt                4025

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0236P)^2^+1.3563P] 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         4354

_refine_ls_number_parameters     388

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0199

_refine_ls_R_factor_gt           0.0175

_refine_ls_wR_factor_ref         0.0442

_refine_ls_wR_factor_gt          0.0430

_refine_ls_goodness_of_fit_ref   1.083

_refine_ls_restrained_S_all      1.083

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

Cd1 Cd 0.964194(12) 0.787629(13) 0.682379(13) 0.01846(6) Uani 1 1 d . . .
Cd2 Cd 1.081587(12) 0.887503(13) 0.975160(13) 0.01828(6) Uani 1 1 d . . .
Cd3 Cd 0.843740(12) 0.639629(13) 0.887229(13) 0.01892(6) Uani 1 1 d . . .
N1 N 1.46535(16) 0.6229(2) 0.9534(2) 0.0386(6) Uani 1 1 d . . .
N2 N 0.46287(16) 0.8842(2) 0.9043(2) 0.0366(6) Uani 1 1 d . . .
O1 O 1.03506(11) 0.74980(12) 0.85797(13) 0.0191(3) Uani 1 1 d . . .
O2 O 1.00322(11) 0.59279(11) 0.89433(13) 0.0176(3) Uani 1 1 d . . .
O3 O 1.07217(12) 0.62679(12) 0.67759(13) 0.0230(4) Uani 1 1 d . . .
O4 O 1.20990(13) 0.63392(14) 0.61562(14) 0.0302(4) Uani 1 1 d . . .
O5 O 1.09332(12) 0.68013(13) 1.10097(13) 0.0235(4) Uani 1 1 d . . .
O6 O 1.17641(13) 0.54553(13) 1.16436(14) 0.0283(4) Uani 1 1 d . . .
O7 O 1.50731(15) 0.6111(2) 1.04566(18) 0.0627(8) Uani 1 1 d . . .
O8 O 1.50646(16) 0.6341(3) 0.8741(2) 0.0727(9) Uani 1 1 d . . .
O9 O 0.74046(13) 0.91758(14) 0.67894(14) 0.0291(4) Uani 1 1 d . . .
O10 O 0.84692(12) 0.82175(13) 0.78251(13) 0.0235(4) Uani 1 1 d . . .
O11 O 0.92378(11) 0.93376(11) 0.98410(12) 0.0177(3) Uani 1 1 d . . .
O12 O 0.90228(11) 0.77290(11) 1.00900(13) 0.0192(3) Uani 1 1 d . . .
O13 O 0.85068(12) 0.86905(13) 1.19347(14) 0.0244(4) Uani 1 1 d . . .
O14 O 0.70953(13) 0.85185(15) 1.24555(14) 0.0318(4) Uani 1 1 d . . .
O15 O 0.41948(15) 0.8731(2) 0.98132(19) 0.0557(7) Uani 1 1 d . . .
O16 O 0.42336(16) 0.8976(3) 0.8116(2) 0.0784(10) Uani 1 1 d . . .
O17 O 0.89386(12) 0.92159(12) 0.57192(13) 0.0192(3) Uani 1 1 d . . .
H1W H 0.8480 0.9341 0.6064 0.029 Uiso 1 1 d R . .
H2W H 0.9243 0.9756 0.5839 0.029 Uiso 1 1 d R . .
O18 O 1.02651(11) 0.94919(12) 0.79542(13) 0.0206(4) Uani 1 1 d . . .
H3W H 0.9989 1.0044 0.8005 0.031 Uiso 1 1 d R . .
H4W H 1.0733 0.9680 0.7654 0.031 Uiso 1 1 d R . .
O19 O 1.21694(13) 0.89185(16) 0.89110(15) 0.0365(5) Uani 1 1 d . . .
H5W H 1.2754 0.8844 0.9177 0.055 Uiso 1 1 d R . .
H6W H 1.2229 0.9218 0.8321 0.055 Uiso 1 1 d R . .
O20 O 0.70777(13) 0.64075(15) 0.96501(15) 0.0338(5) Uani 1 1 d . . .
H7W H 0.6527 0.6293 0.9293 0.051 Uiso 1 1 d R . .
H8W H 0.7107 0.6214 1.0308 0.051 Uiso 1 1 d R . .
C1 C 1.16540(16) 0.64192(16) 0.89863(18) 0.0144(5) Uani 1 1 d . . .
C2 C 1.21502(17) 0.64080(16) 0.80892(19) 0.0170(5) Uani 1 1 d . . .
C3 C 1.31421(18) 0.63531(18) 0.8272(2) 0.0218(5) Uani 1 1 d . . .
H3 H 1.3485 0.6378 0.7691 0.026 Uiso 1 1 calc R . .
C4 C 1.36068(17) 0.62612(19) 0.9338(2) 0.0234(5) Uani 1 1 d . . .
C5 C 1.31230(17) 0.61696(19) 1.0227(2) 0.0226(5) Uani 1 1 d . . .
H5 H 1.3452 0.6051 1.0926 0.027 Uiso 1 1 calc R . .
C6 C 1.21418(17) 0.62583(17) 1.00472(19) 0.0171(5) Uani 1 1 d . . .
C7 C 1.05944(16) 0.66169(17) 0.88192(17) 0.0156(5) Uani 1 1 d . . .
C8 C 1.16287(18) 0.63528(17) 0.69294(19) 0.0193(5) Uani 1 1 d . . .
C9 C 1.15716(16) 0.61646(17) 1.09889(18) 0.0174(5) Uani 1 1 d . . .
C10 C 0.71623(17) 0.87997(16) 0.86000(19) 0.0170(5) Uani 1 1 d . . .
C11 C 0.76393(16) 0.87257(16) 0.96831(18) 0.0146(5) Uani 1 1 d . . .
C12 C 0.71164(17) 0.87136(17) 1.05542(19) 0.0184(5) Uani 1 1 d . . .
C13 C 0.61239(18) 0.87495(18) 1.0339(2) 0.0241(6) Uani 1 1 d . . .
H13 H 0.5767 0.8723 1.0908 0.029 Uiso 1 1 calc R . .
C14 C 0.56800(17) 0.8825(2) 0.9266(2) 0.0249(6) Uani 1 1 d . . .
C15 C 0.61782(18) 0.88679(19) 0.8388(2) 0.0234(5) Uani 1 1 d . . .
H15 H 0.5860 0.8941 0.7676 0.028 Uiso 1 1 calc R . .
C16 C 0.77149(17) 0.87328(17) 0.76490(18) 0.0174(5) Uani 1 1 d . . .
C17 C 0.87132(16) 0.86006(16) 0.98958(17) 0.0150(5) Uani 1 1 d . . .
C18 C 0.76030(18) 0.86341(17) 1.17259(19) 0.0209(5) Uani 1 1 d . . .

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 0.01801(10) 0.02613(10) 0.01172(9) 0.00189(6) 0.00384(7) 0.00268(7)
Cd2 0.01580(10) 0.02560(10) 0.01318(9) -0.00225(7) 0.00149(7) 0.00199(7)
Cd3 0.01573(10) 0.02865(10) 0.01233(9) -0.00140(7) 0.00208(7) 0.00267(7)
N1 0.0146(12) 0.0707(18) 0.0305(14) 0.0049(12) 0.0035(10) 0.0011(11)
N2 0.0166(12) 0.0611(17) 0.0321(14) -0.0006(11) 0.0034(10) 0.0025(11)
O1 0.0201(9) 0.0190(8) 0.0169(8) 0.0006(7) -0.0009(6) 0.0040(7)
O2 0.0154(8) 0.0200(8) 0.0177(8) 0.0010(6) 0.0032(6) -0.0016(7)
O3 0.0198(10) 0.0295(9) 0.0180(9) 0.0023(7) -0.0029(7) -0.0057(7)
O4 0.0279(10) 0.0485(12) 0.0150(9) -0.0009(8) 0.0057(8) 0.0067(8)
O5 0.0227(9) 0.0290(9) 0.0205(9) -0.0020(7) 0.0088(7) 0.0026(8)
O6 0.0325(10) 0.0344(10) 0.0195(9) 0.0082(8) 0.0087(8) 0.0061(8)
O7 0.0198(11) 0.134(3) 0.0314(13) 0.0112(13) -0.0041(9) 0.0051(13)
O8 0.0198(12) 0.161(3) 0.0394(14) 0.0167(15) 0.0105(10) -0.0027(14)
O9 0.0313(10) 0.0411(11) 0.0160(9) 0.0064(8) 0.0073(7) 0.0096(8)
O10 0.0176(9) 0.0363(10) 0.0175(8) -0.0009(7) 0.0056(7) 0.0044(8)
O11 0.0143(8) 0.0215(8) 0.0172(8) 0.0000(7) 0.0025(6) -0.0032(7)
O12 0.0202(9) 0.0194(8) 0.0167(8) 0.0010(6) -0.0009(7) 0.0027(7)
O13 0.0208(10) 0.0333(10) 0.0170(9) 0.0017(7) -0.0030(7) -0.0064(7)
O14 0.0287(11) 0.0527(12) 0.0155(9) 0.0011(8) 0.0081(8) 0.0019(9)
O15 0.0175(11) 0.111(2) 0.0405(13) 0.0086(13) 0.0113(10) 0.0037(11)
O16 0.0205(12) 0.179(3) 0.0337(14) 0.0111(16) -0.0035(10) 0.0103(15)
O17 0.0198(9) 0.0198(8) 0.0189(8) -0.0019(7) 0.0059(7) -0.0007(7)
O18 0.0201(9) 0.0201(8) 0.0224(9) 0.0036(7) 0.0055(7) 0.0016(7)
O19 0.0197(10) 0.0664(14) 0.0242(10) 0.0076(9) 0.0053(8) 0.0022(9)
O20 0.0185(10) 0.0630(14) 0.0202(10) 0.0052(9) 0.0034(7) -0.0008(9)
C1 0.0141(12) 0.0137(10) 0.0150(11) -0.0005(8) 0.0012(9) -0.0013(9)
C2 0.0178(12) 0.0179(11) 0.0150(12) 0.0008(9) 0.0019(9) -0.0010(9)
C3 0.0180(13) 0.0317(13) 0.0168(12) 0.0003(10) 0.0064(10) -0.0017(10)
C4 0.0128(12) 0.0353(14) 0.0217(13) 0.0003(10) 0.0015(10) 0.0004(10)
C5 0.0164(13) 0.0337(14) 0.0168(12) 0.0003(10) -0.0005(10) 0.0013(10)
C6 0.0167(12) 0.0201(11) 0.0145(11) 0.0005(9) 0.0022(9) 0.0010(9)
C7 0.0165(12) 0.0217(12) 0.0081(10) -0.0020(9) 0.0008(8) 0.0018(9)
C8 0.0240(14) 0.0197(12) 0.0135(12) 0.0011(9) 0.0012(10) 0.0007(10)
C9 0.0148(12) 0.0249(12) 0.0127(11) -0.0038(9) 0.0026(9) -0.0024(9)
C10 0.0156(12) 0.0205(11) 0.0151(11) 0.0009(9) 0.0034(9) 0.0003(9)
C11 0.0138(12) 0.0149(10) 0.0152(11) -0.0005(8) 0.0027(9) -0.0014(9)
C12 0.0163(12) 0.0227(12) 0.0162(12) 0.0002(9) 0.0028(9) -0.0008(9)
C13 0.0197(13) 0.0340(14) 0.0202(13) -0.0003(11) 0.0079(10) 0.0013(11)
C14 0.0105(12) 0.0381(15) 0.0254(13) -0.0013(11) 0.0010(10) 0.0018(10)
C15 0.0177(13) 0.0344(14) 0.0174(12) -0.0004(10) 0.0007(10) 0.0017(10)
C16 0.0177(12) 0.0211(11) 0.0137(12) -0.0029(9) 0.0034(9) -0.0036(9)
C17 0.0140(11) 0.0223(12) 0.0086(10) -0.0016(9) 0.0014(8) -0.0004(9)
C18 0.0247(14) 0.0224(12) 0.0153(12) -0.0018(9) 0.0025(10) -0.0012(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 O5 2.2675(16) 4_575 ?
Cd1 O10 2.2724(16) . ?
Cd1 O1 2.3044(16) . ?
Cd1 O12 2.3356(15) 4_575 ?
Cd1 O17 2.3919(16) . ?
Cd2 O19 2.3241(19) . ?
Cd2 O4 2.3307(18) 4_576 ?
Cd2 O11 2.3451(16) . ?
Cd2 O1 2.3891(16) . ?
Cd2 O18 2.3893(16) . ?
Cd2 O11 2.4731(16) 3_777 ?
Cd2 O3 2.5363(17) 4_576 ?
Cd3 O20 2.2875(18) . ?
Cd3 O2 2.3392(16) . ?
Cd3 O14 2.3816(19) 4_575 ?
Cd3 O12 2.4121(16) . ?
Cd3 O13 2.4175(17) 4_575 ?
Cd3 O17 2.4300(16) 4_576 ?
Cd3 O6 2.5893(19) 3_767 ?
Cd3 C18 2.734(2) 4_575 ?
N1 O7 1.213(3) . ?
N1 O8 1.227(3) . ?
N1 C4 1.468(3) . ?
N2 O16 1.208(3) . ?
N2 O15 1.222(3) . ?
N2 C14 1.475(3) . ?
O1 C7 1.263(3) . ?
O2 C7 1.252(3) . ?
O3 C8 1.277(3) . ?
O3 Cd2 2.5362(17) 4_575 ?
O4 C8 1.249(3) . ?
O4 Cd2 2.3307(18) 4_575 ?
O5 C9 1.253(3) . ?
O5 Cd1 2.2675(16) 4_576 ?
O6 C9 1.258(3) . ?
O6 Cd3 2.5893(19) 3_767 ?
O9 C16 1.240(3) . ?
O10 C16 1.268(3) . ?
O11 C17 1.252(3) . ?
O11 Cd2 2.4731(16) 3_777 ?
O12 C17 1.268(3) . ?
O12 Cd1 2.3356(15) 4_576 ?
O13 C18 1.271(3) . ?
O13 Cd3 2.4174(17) 4_576 ?
O14 C18 1.250(3) . ?
O14 Cd3 2.3815(19) 4_576 ?
O17 Cd3 2.4300(16) 4_575 ?
O17 H1W 0.8499 . ?
O17 H2W 0.8500 . ?
O18 H3W 0.8499 . ?
O18 H4W 0.8500 . ?
O19 H5W 0.8500 . ?
O19 H6W 0.8500 . ?
O20 H7W 0.8500 . ?
O20 H8W 0.8500 . ?
C1 C6 1.402(3) . ?
C1 C2 1.405(3) . ?
C1 C7 1.510(3) . ?
C2 C3 1.393(3) . ?
C2 C8 1.510(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 C9 1.524(3) . ?
C10 C15 1.384(3) . ?
C10 C11 1.407(3) . ?
C10 C16 1.515(3) . ?
C11 C12 1.401(3) . ?
C11 C17 1.515(3) . ?
C12 C13 1.393(3) . ?
C12 C18 1.509(3) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C15 H15 0.9300 . ?
C18 Cd3 2.734(2) 4_576 ?

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

O5 Cd1 O10 156.21(7) 4_575 . ?
O5 Cd1 O1 101.38(6) 4_575 . ?
O10 Cd1 O1 77.30(6) . . ?
O5 Cd1 O12 82.74(6) 4_575 4_575 ?
O10 Cd1 O12 111.67(6) . 4_575 ?
O1 Cd1 O12 146.53(6) . 4_575 ?
O5 Cd1 O17 83.96(6) 4_575 . ?
O10 Cd1 O17 83.21(6) . . ?
O1 Cd1 O17 142.05(5) . . ?
O12 Cd1 O17 71.17(5) 4_575 . ?
O19 Cd2 O4 74.48(6) . 4_576 ?
O19 Cd2 O11 151.28(6) . . ?
O4 Cd2 O11 129.72(6) 4_576 . ?
O19 Cd2 O1 85.28(6) . . ?
O4 Cd2 O1 117.73(6) 4_576 . ?
O11 Cd2 O1 93.50(5) . . ?
O19 Cd2 O18 75.40(6) . . ?
O4 Cd2 O18 147.27(6) 4_576 . ?
O11 Cd2 O18 76.98(5) . . ?
O1 Cd2 O18 71.83(5) . . ?
O19 Cd2 O11 96.92(6) . 3_777 ?
O4 Cd2 O11 90.86(6) 4_576 3_777 ?
O11 Cd2 O11 70.70(6) . 3_777 ?
O1 Cd2 O11 150.61(5) . 3_777 ?
O18 Cd2 O11 80.35(5) . 3_777 ?
O19 Cd2 O3 128.22(6) . 4_576 ?
O4 Cd2 O3 53.84(6) 4_576 4_576 ?
O11 Cd2 O3 77.03(5) . 4_576 ?
O1 Cd2 O3 119.19(6) . 4_576 ?
O18 Cd2 O3 152.32(5) . 4_576 ?
O11 Cd2 O3 82.25(5) 3_777 4_576 ?
O20 Cd3 O2 149.46(6) . . ?
O20 Cd3 O14 71.26(6) . 4_575 ?
O2 Cd3 O14 134.34(6) . 4_575 ?
O20 Cd3 O12 87.89(6) . . ?
O2 Cd3 O12 86.68(5) . . ?
O14 Cd3 O12 125.55(6) 4_575 . ?
O20 Cd3 O13 125.83(6) . 4_575 ?
O2 Cd3 O13 80.50(6) . 4_575 ?
O14 Cd3 O13 54.86(6) 4_575 4_575 ?
O12 Cd3 O13 126.31(6) . 4_575 ?
O20 Cd3 O17 75.46(6) . 4_576 ?
O2 Cd3 O17 74.51(5) . 4_576 ?
O14 Cd3 O17 142.33(6) 4_575 4_576 ?
O12 Cd3 O17 69.25(5) . 4_576 ?
O13 Cd3 O17 149.84(5) 4_575 4_576 ?
O20 Cd3 O6 92.42(7) . 3_767 ?
O2 Cd3 O6 79.41(6) . 3_767 ?
O14 Cd3 O6 79.66(6) 4_575 3_767 ?
O12 Cd3 O6 152.97(5) . 3_767 ?
O13 Cd3 O6 74.26(5) 4_575 3_767 ?
O17 Cd3 O6 84.67(5) 4_576 3_767 ?
O20 Cd3 C18 98.21(7) . 4_575 ?
O2 Cd3 C18 107.59(6) . 4_575 ?
O14 Cd3 C18 27.18(7) 4_575 4_575 ?
O12 Cd3 C18 132.27(6) . 4_575 ?
O13 Cd3 C18 27.70(7) 4_575 4_575 ?
O17 Cd3 C18 157.98(6) 4_576 4_575 ?
O6 Cd3 C18 74.43(6) 3_767 4_575 ?
O7 N1 O8 123.0(2) . . ?
O7 N1 C4 119.6(2) . . ?
O8 N1 C4 117.4(2) . . ?
O16 N2 O15 122.8(2) . . ?
O16 N2 C14 119.1(2) . . ?
O15 N2 C14 118.1(2) . . ?
C7 O1 Cd1 119.59(14) . . ?
C7 O1 Cd2 123.60(14) . . ?
Cd1 O1 Cd2 115.95(7) . . ?
C7 O2 Cd3 115.19(14) . . ?
C8 O3 Cd2 86.91(13) . 4_575 ?
C8 O4 Cd2 97.11(15) . 4_575 ?
C9 O5 Cd1 141.13(16) . 4_576 ?
C9 O6 Cd3 125.06(15) . 3_767 ?
C16 O10 Cd1 133.55(15) . . ?
C17 O11 Cd2 111.76(14) . . ?
C17 O11 Cd2 136.83(14) . 3_777 ?
Cd2 O11 Cd2 109.30(6) . 3_777 ?
C17 O12 Cd1 124.71(14) . 4_576 ?
C17 O12 Cd3 120.08(14) . . ?
Cd1 O12 Cd3 110.80(6) 4_576 . ?
C18 O13 Cd3 90.13(14) . 4_576 ?
C18 O14 Cd3 92.30(15) . 4_576 ?
Cd1 O17 Cd3 108.29(6) . 4_575 ?
Cd1 O17 H1W 98.5 . . ?
Cd3 O17 H1W 113.9 4_575 . ?
Cd1 O17 H2W 113.4 . . ?
Cd3 O17 H2W 121.5 4_575 . ?
H1W O17 H2W 98.7 . . ?
Cd2 O18 H3W 109.0 . . ?
Cd2 O18 H4W 110.3 . . ?
H3W O18 H4W 99.8 . . ?
Cd2 O19 H5W 130.5 . . ?
Cd2 O19 H6W 126.6 . . ?
H5W O19 H6W 99.6 . . ?
Cd3 O20 H7W 123.2 . . ?
Cd3 O20 H8W 118.9 . . ?
H7W O20 H8W 110.1 . . ?
C6 C1 C2 120.2(2) . . ?
C6 C1 C7 119.43(19) . . ?
C2 C1 C7 120.4(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C8 119.0(2) . . ?
C1 C2 C8 121.3(2) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 122.7(2) . . ?
C3 C4 N1 118.6(2) . . ?
C5 C4 N1 118.7(2) . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C9 120.8(2) . . ?
C1 C6 C9 119.0(2) . . ?
O2 C7 O1 125.1(2) . . ?
O2 C7 C1 119.5(2) . . ?
O1 C7 C1 115.5(2) . . ?
O4 C8 O3 122.1(2) . . ?
O4 C8 C2 119.1(2) . . ?
O3 C8 C2 118.6(2) . . ?
O5 C9 O6 126.6(2) . . ?
O5 C9 C6 115.5(2) . . ?
O6 C9 C6 117.9(2) . . ?
C15 C10 C11 120.5(2) . . ?
C15 C10 C16 119.1(2) . . ?
C11 C10 C16 120.3(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 C17 120.3(2) . . ?
C10 C11 C17 119.64(19) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 C18 118.9(2) . . ?
C11 C12 C18 121.4(2) . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 123.0(2) . . ?
C13 C14 N2 118.5(2) . . ?
C15 C14 N2 118.5(2) . . ?
C10 C15 C14 118.1(2) . . ?
C10 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
O9 C16 O10 126.2(2) . . ?
O9 C16 C10 118.7(2) . . ?
O10 C16 C10 115.2(2) . . ?
O11 C17 O12 124.0(2) . . ?
O11 C17 C11 119.5(2) . . ?
O12 C17 C11 116.50(19) . . ?
O14 C18 O13 122.6(2) . . ?
O14 C18 C12 118.3(2) . . ?
O13 C18 C12 119.1(2) . . ?
O14 C18 Cd3 60.51(13) . 4_576 ?
O13 C18 Cd3 62.17(12) . 4_576 ?
C12 C18 Cd3 176.40(17) . 4_576 ?

loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O17 H1W O10 0.85 2.66 3.098(2) 113.6 .
O17 H1W O9 0.85 1.90 2.720(2) 161.6 .
O17 H2W O2 0.85 1.89 2.735(2) 176.8 2_756
O18 H3W O3 0.85 1.98 2.827(2) 174.5 2_756
O18 H4W O6 0.85 2.08 2.871(2) 155.5 4_575
O18 H4W O13 0.85 2.47 3.005(2) 121.6 3_777
O19 H5W O15 0.85 2.08 2.928(3) 177.3 1_655
O19 H5W O16 0.85 2.65 3.234(3) 127.0 1_655
O19 H5W N2 0.85 2.69 3.471(3) 153.0 1_655
O19 H6W O6 0.85 2.12 2.900(3) 151.7 4_575
O20 H8W O9 0.85 1.89 2.731(3) 169.9 4_576
O20 H7W O8 0.85 2.08 2.905(3) 162.5 1_455

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.557

_refine_diff_density_min         -0.489

_refine_diff_density_rms         0.076

# Attachment '806238.cif'

data_c
_database_code_depnum_ccdc_archive 'CCDC 806328'
#TrackingRef '806238.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C38 H36 Cd3 N10 O18'

_chemical_formula_weight         1257.97

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   11.5392(13)

_cell_length_b                   25.502(3)

_cell_length_c                   7.6065(8)

_cell_angle_alpha                90.00

_cell_angle_beta                 105.9070(10)

_cell_angle_gamma                90.00

_cell_volume                     2152.7(4)

_cell_formula_units_Z            2

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9079

_cell_measurement_theta_min      2.43

_cell_measurement_theta_max      28.26

_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.45

_exptl_crystal_size_mid          0.26

_exptl_crystal_size_min          0.16

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.941

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1244

_exptl_absorpt_coefficient_mu    1.559

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5405

_exptl_absorpt_correction_T_max  0.7885

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_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         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            16287

_diffrn_reflns_av_R_equivalents  0.0188

_diffrn_reflns_av_sigmaI/netI    0.0162

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -30

_diffrn_reflns_limit_k_max       30

_diffrn_reflns_limit_l_min       -9

_diffrn_reflns_limit_l_max       9

_diffrn_reflns_theta_min         2.43

_diffrn_reflns_theta_max         25.50

_reflns_number_total             3998

_reflns_number_gt                3629

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
the disordered carbon atoms and nitrogen atoms of 1,1\"a-(1,4-butanediyl)
bis(imidaz-ole) groups were restrained in order to obtain reasonable
thermal parameters.

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^)+(0.0200P)^2^+2.6417P] 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         3998

_refine_ls_number_parameters     338

_refine_ls_number_restraints     448

_refine_ls_R_factor_all          0.0279

_refine_ls_R_factor_gt           0.0241

_refine_ls_wR_factor_ref         0.0548

_refine_ls_wR_factor_gt          0.0532

_refine_ls_goodness_of_fit_ref   1.088

_refine_ls_restrained_S_all      1.066

_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

N4 N 0.1217(3) 0.3456(2) -0.1939(7) 0.0428(10) Uani 0.524(3) 1 d PDU . 1
N5 N 0.0700(2) 0.37761(9) -0.4769(3) 0.0403(6) Uani 0.524(3) 1 d PDU . 1
C13 C 0.3718(12) 0.3755(5) 0.3455(9) 0.0429(17) Uani 0.524(3) 1 d PDU . 1
H13A H 0.4397 0.3816 0.2960 0.051 Uiso 0.524(3) 1 calc PR . 1
H13B H 0.3088 0.4001 0.2871 0.051 Uiso 0.524(3) 1 calc PR . 1
C14 C 0.3263(7) 0.3211(4) 0.2967(9) 0.0480(15) Uani 0.524(3) 1 d PDU . 1
H14A H 0.2615 0.3137 0.3516 0.058 Uiso 0.524(3) 1 calc PR . 1
H14B H 0.3907 0.2962 0.3454 0.058 Uiso 0.524(3) 1 calc PR . 1
C15 C 0.2810(6) 0.3144(3) 0.0916(8) 0.0537(11) Uani 0.524(3) 1 d PDU . 1
H15A H 0.3450 0.3236 0.0371 0.064 Uiso 0.524(3) 1 calc PR . 1
H15B H 0.2611 0.2778 0.0643 0.064 Uiso 0.524(3) 1 calc PR . 1
C16 C 0.1738(5) 0.3468(3) 0.0072(8) 0.0561(11) Uani 0.524(3) 1 d PDU . 1
H16A H 0.1942 0.3829 0.0421 0.067 Uiso 0.524(3) 1 calc PR . 1
H16B H 0.1107 0.3365 0.0623 0.067 Uiso 0.524(3) 1 calc PR . 1
C17 C 0.0656(7) 0.3062(4) -0.3092(17) 0.0497(13) Uani 0.524(3) 1 d PDU . 1
H17 H 0.0515 0.2722 -0.2753 0.060 Uiso 0.524(3) 1 calc PR . 1
C18 C 0.0344(9) 0.3260(2) -0.483(2) 0.0433(7) Uani 0.524(3) 1 d PDU . 1
H18 H -0.0045 0.3076 -0.5880 0.052 Uiso 0.524(3) 1 calc PR . 1
C19 C 0.1226(5) 0.3873(3) -0.3002(8) 0.0420(12) Uani 0.524(3) 1 d PDU . 1
H19 H 0.1561 0.4195 -0.2561 0.050 Uiso 0.524(3) 1 calc PR . 1
N4' N 0.1730(4) 0.3413(3) -0.2202(7) 0.0428(10) Uani 0.476(3) 1 d PDU . 2
N5' N 0.0700(2) 0.37761(9) -0.4769(3) 0.0403(6) Uani 0.476(3) 1 d PDU . 2
C13' C 0.3476(14) 0.3792(6) 0.3476(9) 0.0429(17) Uani 0.476(3) 1 d PDU . 2
H13C H 0.4063 0.3831 0.2784 0.051 Uiso 0.476(3) 1 calc PR . 2
H13D H 0.2886 0.4070 0.3094 0.051 Uiso 0.476(3) 1 calc PR . 2
C14' C 0.2855(8) 0.3279(5) 0.2998(11) 0.0480(15) Uani 0.476(3) 1 d PDU . 2
H14C H 0.2415 0.3194 0.3880 0.058 Uiso 0.476(3) 1 calc PR . 2
H14D H 0.3448 0.3006 0.3047 0.058 Uiso 0.476(3) 1 calc PR . 2
C15' C 0.1991(7) 0.3299(3) 0.1100(8) 0.0537(11) Uani 0.476(3) 1 d PDU . 2
H15C H 0.1508 0.2982 0.0896 0.064 Uiso 0.476(3) 1 calc PR . 2
H15D H 0.1449 0.3594 0.1032 0.064 Uiso 0.476(3) 1 calc PR . 2
C16' C 0.2606(6) 0.3351(3) -0.0381(8) 0.0561(11) Uani 0.476(3) 1 d PDU . 2
H16C H 0.3139 0.3652 -0.0133 0.067 Uiso 0.476(3) 1 calc PR . 2
H16D H 0.3094 0.3041 -0.0389 0.067 Uiso 0.476(3) 1 calc PR . 2
C17' C 0.0972(8) 0.3038(5) -0.3178(19) 0.0497(13) Uani 0.476(3) 1 d PDU . 2
H17' H 0.0917 0.2691 -0.2826 0.060 Uiso 0.476(3) 1 calc PR . 2
C18' C 0.0309(11) 0.3266(3) -0.477(2) 0.0433(7) Uani 0.476(3) 1 d PDU . 2
H18' H -0.0294 0.3106 -0.5677 0.052 Uiso 0.476(3) 1 calc PR . 2
C19' C 0.1557(6) 0.3849(3) -0.3211(8) 0.0420(12) Uani 0.476(3) 1 d PDU . 2
H19' H 0.1977 0.4161 -0.2874 0.050 Uiso 0.476(3) 1 calc PR . 2
Cd1 Cd 0.984367(18) 0.440924(7) 1.32903(2) 0.02924(7) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.5000 1.0000 0.03011(8) Uani 1 2 d S . .
N1 N 0.6798(3) 0.26125(10) 1.5730(4) 0.0459(7) Uani 1 1 d . . .
N2 N 0.4774(2) 0.43259(10) 0.7965(3) 0.0397(6) Uani 1 1 d . . .
N3 N 0.4099(2) 0.38658(10) 0.5439(3) 0.0396(6) Uani 1 1 d D . .
O1 O 0.9100(2) 0.36702(9) 2.1174(3) 0.0601(7) Uani 1 1 d U . .
O2 O 0.9310(2) 0.44578(8) 2.0150(3) 0.0455(5) Uani 1 1 d . . .
O3 O 0.79799(18) 0.51076(7) 1.6857(3) 0.0364(5) Uani 1 1 d . . .
O4 O 0.96327(17) 0.47519(7) 1.6440(2) 0.0336(4) Uani 1 1 d . . .
O5 O 0.78284(17) 0.46452(8) 1.2838(2) 0.0351(4) Uani 1 1 d . . .
O6 O 0.59017(17) 0.44145(8) 1.2343(3) 0.0380(5) Uani 1 1 d . . .
O7 O 0.5895(3) 0.25163(10) 1.4500(4) 0.0690(8) Uani 1 1 d U . .
O8 O 0.7394(3) 0.22768(9) 1.6738(4) 0.0701(8) Uani 1 1 d U . .
O9 O 0.30637(18) 0.47789(8) 1.0269(3) 0.0394(5) Uani 1 1 d . . .
H1W H 0.2612 0.4925 0.9369 0.059 Uiso 1 1 d R . .
H2W H 0.2917 0.4868 1.1234 0.059 Uiso 1 1 d R . .
C1 C 0.8313(2) 0.38215(10) 1.7984(3) 0.0285(6) Uani 1 1 d . . .
C2 C 0.8064(2) 0.41750(10) 1.6510(3) 0.0246(5) Uani 1 1 d . . .
C3 C 0.7323(2) 0.40117(10) 1.4800(3) 0.0255(5) Uani 1 1 d . . .
C4 C 0.6881(2) 0.35027(10) 1.4559(4) 0.0312(6) Uani 1 1 d . . .
H4 H 0.6368 0.3397 1.3446 0.037 Uiso 1 1 calc R . .
C5 C 0.7219(3) 0.31571(10) 1.6003(4) 0.0332(6) Uani 1 1 d . . .
C6 C 0.7912(3) 0.33072(11) 1.7706(4) 0.0333(6) Uani 1 1 d . . .
H6 H 0.8109 0.3066 1.8660 0.040 Uiso 1 1 calc R . .
C7 C 0.8962(3) 0.39942(12) 1.9906(4) 0.0351(6) Uani 1 1 d . . .
C8 C 0.8591(2) 0.47231(10) 1.6663(3) 0.0269(6) Uani 1 1 d . . .
C9 C 0.6990(2) 0.43853(10) 1.3193(3) 0.0272(6) Uani 1 1 d . . .
C10 C 0.5042(3) 0.38061(13) 0.8341(4) 0.0448(8) Uani 1 1 d . . .
H10 H 0.5445 0.3672 0.9482 0.054 Uiso 1 1 calc R . .
C11 C 0.4632(3) 0.35199(13) 0.6806(4) 0.0459(8) Uani 1 1 d . . .
H11 H 0.4698 0.3159 0.6694 0.055 Uiso 1 1 calc R . .
C12 C 0.4213(3) 0.43425(12) 0.6201(4) 0.0446(8) Uani 1 1 d . . .
H12 H 0.3932 0.4649 0.5565 0.053 Uiso 1 1 calc 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

N4 0.045(2) 0.0459(16) 0.0313(16) 0.0055(14) -0.0001(17) 0.012(2)
N5 0.0483(14) 0.0345(12) 0.0307(12) 0.0013(10) -0.0017(10) 0.0031(11)
C13 0.051(4) 0.046(2) 0.0293(15) -0.0007(13) 0.0070(17) 0.006(3)
C14 0.053(3) 0.051(2) 0.0350(16) 0.0008(16) 0.003(2) 0.003(3)
C15 0.057(2) 0.059(2) 0.038(2) -0.0015(19) 0.002(2) 0.002(2)
C16 0.059(2) 0.065(2) 0.038(2) 0.0041(19) 0.0014(19) 0.018(2)
C17 0.058(3) 0.0401(17) 0.0454(18) 0.0087(14) 0.004(2) 0.005(2)
C18 0.0536(17) 0.0353(14) 0.0366(15) -0.0023(12) 0.0052(13) 0.0024(13)
C19 0.043(3) 0.0413(16) 0.0347(17) 0.0000(14) -0.0011(18) 0.004(2)
N4' 0.045(2) 0.0459(16) 0.0313(16) 0.0055(14) -0.0001(17) 0.012(2)
N5' 0.0483(14) 0.0345(12) 0.0307(12) 0.0013(10) -0.0017(10) 0.0031(11)
C13' 0.051(4) 0.046(2) 0.0293(15) -0.0007(13) 0.0070(17) 0.006(3)
C14' 0.053(3) 0.051(2) 0.0350(16) 0.0008(16) 0.003(2) 0.003(3)
C15' 0.057(2) 0.059(2) 0.038(2) -0.0015(19) 0.002(2) 0.002(2)
C16' 0.059(2) 0.065(2) 0.038(2) 0.0041(19) 0.0014(19) 0.018(2)
C17' 0.058(3) 0.0401(17) 0.0454(18) 0.0087(14) 0.004(2) 0.005(2)
C18' 0.0536(17) 0.0353(14) 0.0366(15) -0.0023(12) 0.0052(13) 0.0024(13)
C19' 0.043(3) 0.0413(16) 0.0347(17) 0.0000(14) -0.0011(18) 0.004(2)
Cd1 0.03379(12) 0.03023(11) 0.02040(10) 0.00203(8) 0.00183(8) -0.00082(8)
Cd2 0.03297(16) 0.03375(15) 0.02067(14) 0.00093(11) 0.00237(11) 0.00024(12)
N1 0.0655(19) 0.0297(13) 0.0465(16) -0.0010(12) 0.0221(14) -0.0052(13)
N2 0.0447(15) 0.0424(14) 0.0283(13) -0.0023(10) 0.0038(11) 0.0063(11)
N3 0.0487(15) 0.0380(14) 0.0274(12) -0.0028(11) 0.0028(11) 0.0065(12)
O1 0.0892(18) 0.0548(14) 0.0245(11) 0.0138(10) -0.0046(11) -0.0099(13)
O2 0.0615(14) 0.0486(13) 0.0207(10) -0.0014(9) 0.0016(9) -0.0158(11)
O3 0.0470(12) 0.0307(10) 0.0305(10) 0.0002(8) 0.0090(9) 0.0046(9)
O4 0.0372(11) 0.0378(11) 0.0271(10) -0.0035(8) 0.0114(8) -0.0083(9)
O5 0.0334(11) 0.0459(11) 0.0249(10) 0.0102(8) 0.0060(8) -0.0021(9)
O6 0.0314(11) 0.0442(12) 0.0320(11) 0.0121(9) -0.0020(8) -0.0030(9)
O7 0.0733(18) 0.0443(14) 0.0782(19) -0.0102(13) 0.0019(15) -0.0232(13)
O8 0.111(2) 0.0329(12) 0.0633(17) 0.0119(12) 0.0191(16) 0.0040(14)
O9 0.0404(12) 0.0474(12) 0.0311(11) 0.0105(9) 0.0110(9) 0.0060(9)
C1 0.0315(14) 0.0328(14) 0.0205(12) 0.0021(11) 0.0058(11) -0.0003(11)
C2 0.0234(13) 0.0297(13) 0.0212(12) 0.0001(10) 0.0071(10) 0.0016(10)
C3 0.0294(14) 0.0274(13) 0.0199(12) 0.0001(10) 0.0072(10) 0.0011(11)
C4 0.0347(15) 0.0315(14) 0.0251(14) -0.0036(11) 0.0046(11) -0.0024(12)
C5 0.0425(16) 0.0249(13) 0.0325(15) 0.0007(11) 0.0108(12) -0.0022(12)
C6 0.0409(16) 0.0328(15) 0.0264(14) 0.0077(11) 0.0093(12) 0.0022(12)
C7 0.0333(15) 0.0476(18) 0.0227(14) 0.0043(13) 0.0051(12) 0.0011(13)
C8 0.0350(15) 0.0303(14) 0.0138(12) 0.0003(10) 0.0041(10) -0.0042(11)
C9 0.0353(15) 0.0271(13) 0.0180(12) -0.0023(10) 0.0050(11) 0.0013(11)
C10 0.055(2) 0.0473(18) 0.0280(15) 0.0037(14) 0.0049(14) 0.0129(15)
C11 0.059(2) 0.0409(17) 0.0352(17) 0.0001(14) 0.0091(15) 0.0125(15)
C12 0.056(2) 0.0376(17) 0.0335(16) -0.0005(13) 0.0014(14) 0.0094(14)

_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

N4 C19 1.337(6) . ?
N4 C17 1.375(7) . ?
N4 C16 1.483(6) . ?
N5 C19 1.337(6) . ?
N5 C18 1.375(6) . ?
N5 Cd1 2.228(2) 1_453 ?
C13 N3 1.479(6) . ?
C13 C14 1.493(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.513(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.479(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N4' C19' 1.335(7) . ?
N4' C17' 1.370(7) . ?
N4' C16' 1.483(6) . ?
C13' N3 1.480(6) . ?
C13' C14' 1.490(7) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' C15' 1.514(6) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' C16' 1.493(6) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.371(7) . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C19' H19' 0.9300 . ?
Cd1 O4 2.2172(19) 3_768 ?
Cd1 N5' 2.228(2) 1_657 ?
Cd1 N5 2.228(2) 1_657 ?
Cd1 O2 2.3008(19) 1_554 ?
Cd1 O5 2.334(2) . ?
Cd1 O1 2.474(2) 1_554 ?
Cd1 O4 2.6237(18) . ?
Cd1 C7 2.710(3) 1_554 ?
Cd2 N2 2.280(2) . ?
Cd2 N2 2.280(2) 3_667 ?
Cd2 O6 2.3394(18) . ?
Cd2 O6 2.3394(18) 3_667 ?
Cd2 O9 2.367(2) . ?
Cd2 O9 2.367(2) 3_667 ?
N1 O7 1.219(4) . ?
N1 O8 1.227(4) . ?
N1 C5 1.467(4) . ?
N2 C12 1.321(4) . ?
N2 C10 1.373(4) . ?
N3 C12 1.338(4) . ?
N3 C11 1.374(4) . ?
O1 C7 1.247(3) . ?
O1 Cd1 2.474(2) 1_556 ?
O2 C7 1.246(4) . ?
O2 Cd1 2.3008(19) 1_556 ?
O3 C8 1.240(3) . ?
O4 C8 1.261(3) . ?
O4 Cd1 2.2172(19) 3_768 ?
O5 C9 1.262(3) . ?
O6 C9 1.247(3) . ?
O9 H1W 0.8271 . ?
O9 H2W 0.8279 . ?
C1 C6 1.387(4) . ?
C1 C2 1.406(3) . ?
C1 C7 1.514(4) . ?
C2 C3 1.409(3) . ?
C2 C8 1.516(4) . ?
C3 C4 1.388(4) . ?
C3 C9 1.514(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C7 Cd1 2.710(3) 1_556 ?
C10 C11 1.348(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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

C19 N4 C17 106.0(7) . . ?
C19 N4 C16 122.7(6) . . ?
C17 N4 C16 131.3(8) . . ?
C19 N5 C18 105.0(8) . . ?
C19 N5 Cd1 121.9(4) . 1_453 ?
C18 N5 Cd1 126.7(6) . 1_453 ?
N3 C13 C14 114.7(7) . . ?
N3 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N3 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 111.1(6) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 113.3(6) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 N4 119.4(4) . . ?
C15 C16 H16A 107.5 . . ?
N4 C16 H16A 107.5 . . ?
C15 C16 H16B 107.5 . . ?
N4 C16 H16B 107.5 . . ?
H16A C16 H16B 107.0 . . ?
C18 C17 N4 107.4(11) . . ?
C18 C17 H17 126.3 . . ?
N4 C17 H17 126.3 . . ?
C17 C18 N5 109.0(11) . . ?
C17 C18 H18 125.5 . . ?
N5 C18 H18 125.5 . . ?
N5 C19 N4 112.6(6) . . ?
N5 C19 H19 123.7 . . ?
N4 C19 H19 123.7 . . ?
C19' N4' C17' 107.3(8) . . ?
C19' N4' C16' 125.7(6) . . ?
C17' N4' C16' 127.0(8) . . ?
N3 C13' C14' 115.2(8) . . ?
N3 C13' H13C 108.5 . . ?
C14' C13' H13C 108.5 . . ?
N3 C13' H13D 108.5 . . ?
C14' C13' H13D 108.5 . . ?
H13C C13' H13D 107.5 . . ?
C13' C14' C15' 110.5(7) . . ?
C13' C14' H14C 109.5 . . ?
C15' C14' H14C 109.5 . . ?
C13' C14' H14D 109.5 . . ?
C15' C14' H14D 109.5 . . ?
H14C C14' H14D 108.1 . . ?
C16' C15' C14' 113.4(7) . . ?
C16' C15' H15C 108.9 . . ?
C14' C15' H15C 108.9 . . ?
C16' C15' H15D 108.9 . . ?
C14' C15' H15D 108.9 . . ?
H15C C15' H15D 107.7 . . ?
N4' C16' C15' 111.8(5) . . ?
N4' C16' H16C 109.3 . . ?
C15' C16' H16C 109.3 . . ?
N4' C16' H16D 109.3 . . ?
C15' C16' H16D 109.3 . . ?
H16C C16' H16D 107.9 . . ?
N4' C17' C18' 107.4(11) . . ?
N4' C17' H17' 126.3 . . ?
C18' C17' H17' 126.3 . . ?
C17' C18' H18' 126.3 . . ?
N4' C19' H19' 124.7 . . ?
O4 Cd1 N5' 125.31(8) 3_768 1_657 ?
O4 Cd1 N5 125.31(8) 3_768 1_657 ?
N5' Cd1 N5 0.00(9) 1_657 1_657 ?
O4 Cd1 O2 91.87(7) 3_768 1_554 ?
N5' Cd1 O2 132.14(8) 1_657 1_554 ?
N5 Cd1 O2 132.14(8) 1_657 1_554 ?
O4 Cd1 O5 90.01(7) 3_768 . ?
N5' Cd1 O5 121.83(8) 1_657 . ?
N5 Cd1 O5 121.83(8) 1_657 . ?
O2 Cd1 O5 81.99(7) 1_554 . ?
O4 Cd1 O1 146.32(7) 3_768 1_554 ?
N5' Cd1 O1 83.73(8) 1_657 1_554 ?
N5 Cd1 O1 83.73(8) 1_657 1_554 ?
O2 Cd1 O1 54.50(7) 1_554 1_554 ?
O5 Cd1 O1 86.94(8) . 1_554 ?
O4 Cd1 O4 71.67(7) 3_768 . ?
N5' Cd1 O4 76.78(8) 1_657 . ?
N5 Cd1 O4 76.78(8) 1_657 . ?
O2 Cd1 O4 149.86(7) 1_554 . ?
O5 Cd1 O4 73.19(6) . . ?
O1 Cd1 O4 138.19(7) 1_554 . ?
O4 Cd1 C7 119.10(8) 3_768 1_554 ?
N5' Cd1 C7 109.22(9) 1_657 1_554 ?
N5 Cd1 C7 109.22(9) 1_657 1_554 ?
O2 Cd1 C7 27.26(8) 1_554 1_554 ?
O5 Cd1 C7 82.03(8) . 1_554 ?
O1 Cd1 C7 27.34(8) 1_554 1_554 ?
O4 Cd1 C7 153.23(7) . 1_554 ?
N2 Cd2 N2 179.999(1) . 3_667 ?
N2 Cd2 O6 88.87(8) . . ?
N2 Cd2 O6 91.13(8) 3_667 . ?
N2 Cd2 O6 91.13(8) . 3_667 ?
N2 Cd2 O6 88.87(8) 3_667 3_667 ?
O6 Cd2 O6 180.0 . 3_667 ?
N2 Cd2 O9 86.78(8) . . ?
N2 Cd2 O9 93.22(8) 3_667 . ?
O6 Cd2 O9 90.87(7) . . ?
O6 Cd2 O9 89.12(7) 3_667 . ?
N2 Cd2 O9 93.22(8) . 3_667 ?
N2 Cd2 O9 86.78(8) 3_667 3_667 ?
O6 Cd2 O9 89.13(7) . 3_667 ?
O6 Cd2 O9 90.87(7) 3_667 3_667 ?
O9 Cd2 O9 180.0 . 3_667 ?
O7 N1 O8 123.6(3) . . ?
O7 N1 C5 118.6(3) . . ?
O8 N1 C5 117.7(3) . . ?
C12 N2 C10 105.2(3) . . ?
C12 N2 Cd2 126.8(2) . . ?
C10 N2 Cd2 127.53(19) . . ?
C12 N3 C11 106.5(2) . . ?
C12 N3 C13 125.7(6) . . ?
C11 N3 C13 126.6(6) . . ?
C12 N3 C13' 121.0(6) . . ?
C11 N3 C13' 132.5(6) . . ?
C13 N3 C13' 11.6(12) . . ?
C7 O1 Cd1 86.93(18) . 1_556 ?
C7 O2 Cd1 95.00(17) . 1_556 ?
C8 O4 Cd1 106.82(16) . 3_768 ?
C8 O4 Cd1 115.71(15) . . ?
Cd1 O4 Cd1 108.33(7) 3_768 . ?
C9 O5 Cd1 128.64(17) . . ?
C9 O6 Cd2 127.41(17) . . ?
Cd2 O9 H1W 102.5 . . ?
Cd2 O9 H2W 116.0 . . ?
H1W O9 H2W 112.0 . . ?
C6 C1 C2 119.9(2) . . ?
C6 C1 C7 118.6(2) . . ?
C2 C1 C7 121.5(2) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 C8 122.7(2) . . ?
C3 C2 C8 118.2(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 C9 118.6(2) . . ?
C2 C3 C9 121.0(2) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 N1 118.7(2) . . ?
C4 C5 N1 118.8(3) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
O2 C7 O1 123.1(3) . . ?
O2 C7 C1 118.3(2) . . ?
O1 C7 C1 118.6(3) . . ?
O2 C7 Cd1 57.74(14) . 1_556 ?
O1 C7 Cd1 65.73(16) . 1_556 ?
C1 C7 Cd1 171.2(2) . 1_556 ?
O3 C8 O4 124.3(2) . . ?
O3 C8 C2 120.6(2) . . ?
O4 C8 C2 114.8(2) . . ?
O6 C9 O5 125.4(2) . . ?
O6 C9 C3 117.0(2) . . ?
O5 C9 C3 117.6(2) . . ?
C11 C10 N2 109.7(3) . . ?
C11 C10 H10 125.2 . . ?
N2 C10 H10 125.2 . . ?
C10 C11 N3 106.6(3) . . ?
C10 C11 H11 126.7 . . ?
N3 C11 H11 126.7 . . ?
N2 C12 N3 112.0(3) . . ?
N2 C12 H12 124.0 . . ?
N3 C12 H12 124.0 . . ?

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

N3 C13 C14 C15 175.8(9) . . . . ?
C13 C14 C15 C16 -65.3(10) . . . . ?
C14 C15 C16 N4 178.0(7) . . . . ?
C19 N4 C16 C15 -113.9(7) . . . . ?
C17 N4 C16 C15 66.2(7) . . . . ?
C19 N4 C17 C18 -0.1(6) . . . . ?
C16 N4 C17 C18 179.9(3) . . . . ?
N4 C17 C18 N5 -0.3(6) . . . . ?
C19 N5 C18 C17 0.6(6) . . . . ?
Cd1 N5 C18 C17 -151.4(4) 1_453 . . . ?
C18 N5 C19 N4 -0.6(5) . . . . ?
Cd1 N5 C19 N4 153.0(3) 1_453 . . . ?
C17 N4 C19 N5 0.5(5) . . . . ?
C16 N4 C19 N5 -179.5(2) . . . . ?
N3 C13' C14' C15' 165.1(10) . . . . ?
C13' C14' C15' C16' 67.5(11) . . . . ?
C19' N4' C16' C15' 110.5(7) . . . . ?
C17' N4' C16' C15' -71.1(7) . . . . ?
C14' C15' C16' N4' -175.3(7) . . . . ?
C19' N4' C17' C18' -2.2(7) . . . . ?
C16' N4' C17' C18' 179.1(4) . . . . ?
N2 Cd2 N2 C12 -40(19) 3_667 . . . ?
O6 Cd2 N2 C12 175.1(3) . . . . ?
O6 Cd2 N2 C12 -4.9(3) 3_667 . . . ?
O9 Cd2 N2 C12 84.2(3) . . . . ?
O9 Cd2 N2 C12 -95.8(3) 3_667 . . . ?
N2 Cd2 N2 C10 149(19) 3_667 . . . ?
O6 Cd2 N2 C10 4.5(3) . . . . ?
O6 Cd2 N2 C10 -175.5(3) 3_667 . . . ?
O9 Cd2 N2 C10 -86.4(3) . . . . ?
O9 Cd2 N2 C10 93.6(3) 3_667 . . . ?
C14 C13 N3 C12 -160.2(6) . . . . ?
C14 C13 N3 C11 34.3(13) . . . . ?
C14 C13 N3 C13' -90(5) . . . . ?
C14' C13' N3 C12 -149.7(8) . . . . ?
C14' C13' N3 C11 29.5(16) . . . . ?
C14' C13' N3 C13 93(5) . . . . ?
O4 Cd1 O4 C8 119.9(2) 3_768 . . . ?
N5' Cd1 O4 C8 -105.46(19) 1_657 . . . ?
N5 Cd1 O4 C8 -105.46(19) 1_657 . . . ?
O2 Cd1 O4 C8 60.0(2) 1_554 . . . ?
O5 Cd1 O4 C8 24.10(18) . . . . ?
O1 Cd1 O4 C8 -41.0(2) 1_554 . . . ?
C7 Cd1 O4 C8 1.1(3) 1_554 . . . ?
O4 Cd1 O4 Cd1 0.0 3_768 . . 3_768 ?
N5' Cd1 O4 Cd1 134.69(10) 1_657 . . 3_768 ?
N5 Cd1 O4 Cd1 134.69(10) 1_657 . . 3_768 ?
O2 Cd1 O4 Cd1 -59.85(16) 1_554 . . 3_768 ?
O5 Cd1 O4 Cd1 -95.76(9) . . . 3_768 ?
O1 Cd1 O4 Cd1 -160.84(9) 1_554 . . 3_768 ?
C7 Cd1 O4 Cd1 -118.74(16) 1_554 . . 3_768 ?
O4 Cd1 O5 C9 -152.4(2) 3_768 . . . ?
N5' Cd1 O5 C9 -19.6(2) 1_657 . . . ?
N5 Cd1 O5 C9 -19.6(2) 1_657 . . . ?
O2 Cd1 O5 C9 115.7(2) 1_554 . . . ?
O1 Cd1 O5 C9 61.1(2) 1_554 . . . ?
O4 Cd1 O5 C9 -81.6(2) . . . . ?
C7 Cd1 O5 C9 88.1(2) 1_554 . . . ?
N2 Cd2 O6 C9 106.9(2) . . . . ?
N2 Cd2 O6 C9 -73.1(2) 3_667 . . . ?
O6 Cd2 O6 C9 152(30) 3_667 . . . ?
O9 Cd2 O6 C9 -166.3(2) . . . . ?
O9 Cd2 O6 C9 13.7(2) 3_667 . . . ?
C6 C1 C2 C3 5.2(4) . . . . ?
C7 C1 C2 C3 -171.8(2) . . . . ?
C6 C1 C2 C8 -172.9(2) . . . . ?
C7 C1 C2 C8 10.1(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C8 C2 C3 C4 175.9(2) . . . . ?
C1 C2 C3 C9 177.5(2) . . . . ?
C8 C2 C3 C9 -4.2(4) . . . . ?
C2 C3 C4 C5 -2.4(4) . . . . ?
C9 C3 C4 C5 177.8(2) . . . . ?
C3 C4 C5 C6 4.4(4) . . . . ?
C3 C4 C5 N1 -177.3(3) . . . . ?
O7 N1 C5 C6 155.6(3) . . . . ?
O8 N1 C5 C6 -25.8(4) . . . . ?
O7 N1 C5 C4 -22.7(4) . . . . ?
O8 N1 C5 C4 155.8(3) . . . . ?
C4 C5 C6 C1 -1.5(4) . . . . ?
N1 C5 C6 C1 -179.8(3) . . . . ?
C2 C1 C6 C5 -3.4(4) . . . . ?
C7 C1 C6 C5 173.7(3) . . . . ?
Cd1 O2 C7 O1 -7.4(3) 1_556 . . . ?
Cd1 O2 C7 C1 170.9(2) 1_556 . . . ?
Cd1 O1 C7 O2 6.9(3) 1_556 . . . ?
Cd1 O1 C7 C1 -171.5(2) 1_556 . . . ?
C6 C1 C7 O2 -179.3(3) . . . . ?
C2 C1 C7 O2 -2.3(4) . . . . ?
C6 C1 C7 O1 -0.9(4) . . . . ?
C2 C1 C7 O1 176.2(3) . . . . ?
C6 C1 C7 Cd1 -118.5(13) . . . 1_556 ?
C2 C1 C7 Cd1 58.6(14) . . . 1_556 ?
Cd1 O4 C8 O3 4.7(3) 3_768 . . . ?
Cd1 O4 C8 O3 -115.9(2) . . . . ?
Cd1 O4 C8 C2 179.44(16) 3_768 . . . ?
Cd1 O4 C8 C2 58.8(2) . . . . ?
C1 C2 C8 O3 -100.8(3) . . . . ?
C3 C2 C8 O3 81.0(3) . . . . ?
C1 C2 C8 O4 84.3(3) . . . . ?
C3 C2 C8 O4 -93.9(3) . . . . ?
Cd2 O6 C9 O5 -5.9(4) . . . . ?
Cd2 O6 C9 C3 173.20(16) . . . . ?
Cd1 O5 C9 O6 -149.9(2) . . . . ?
Cd1 O5 C9 C3 31.0(3) . . . . ?
C4 C3 C9 O6 49.2(3) . . . . ?
C2 C3 C9 O6 -130.6(3) . . . . ?
C4 C3 C9 O5 -131.6(3) . . . . ?
C2 C3 C9 O5 48.6(3) . . . . ?
C12 N2 C10 C11 -0.4(4) . . . . ?
Cd2 N2 C10 C11 171.7(2) . . . . ?
N2 C10 C11 N3 0.1(4) . . . . ?
C12 N3 C11 C10 0.3(4) . . . . ?
C13 N3 C11 C10 168.0(7) . . . . ?
C13' N3 C11 C10 -179.0(9) . . . . ?
C10 N2 C12 N3 0.6(4) . . . . ?
Cd2 N2 C12 N3 -171.6(2) . . . . ?
C11 N3 C12 N2 -0.6(4) . . . . ?
C13 N3 C12 N2 -168.5(7) . . . . ?
C13' N3 C12 N2 178.8(8) . . . . ?

loop_

_geom_hbond_atom_site_label_D

_geom_hbond_atom_site_label_H

_geom_hbond_atom_site_label_A

_geom_hbond_distance_DH

_geom_hbond_distance_HA

_geom_hbond_distance_DA

_geom_hbond_angle_DHA

_geom_hbond_site_symmetry_A

O9 H1W O5 0.83 1.95 2.733(3) 157.2 3_667
O9 H2W O3 0.83 2.00 2.785(3) 157.3 3_668

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         0.410

_refine_diff_density_min         -0.577

_refine_diff_density_rms         0.061