# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_global

_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Sun, W.-Y.'

_publ_contact_author_name     	'Dr W.-Y. Sun'  
_publ_contact_author_address 
;
Coordination Chemistry Institute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       'SUNWY@NETRA.NJU.EDU.CN'

_publ_section_title		
;
Synthesis, Crystal Structure and anion exchange
;

data_[Cd(dimb)2(MeOH)2](ClO4)2

_database_code_CSD	171460

_audit_creation_date 'Tue May 1 21:20:25 2001'
_audit_creation_method SHELXL-97
_publ_section_references
;
ENTER OTHER REFERENCES
Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan.
Single Crystal Structure Analysis Software. Version 1.11.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
Rigaku, 3-9-12 Akishima, Tokyo, Japan.
;
_chemical_name_systematic
;
[Cd(L2)2(MeOH)2](ClO4)2
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C32 H40 Cd Cl2 N8 O10 '
_chemical_formula_sum
'C32 H40 Cd Cl2 N8 O10'
_chemical_formula_weight 880.02
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'
'Cl' 'Cl' 0.1484 0.1585
'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 'P 1 21/n 1'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 13.0362(6)
_cell_length_b 8.7731(4)
_cell_length_c 16.8340(6)
_cell_angle_alpha 90.00
_cell_angle_beta 107.289(2)
_cell_angle_gamma 90.00
_cell_volume 1838.28(14)
_cell_formula_units_Z 2
_cell_measurement_temperature 200
_cell_measurement_reflns_used 12349
_cell_measurement_theta_min 2.5
_cell_measurement_theta_max 27.5
_exptl_crystal_description 'platelet'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.050
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.590
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 900
_exptl_absorpt_coefficient_mu 0.806
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.675
_exptl_absorpt_correction_T_max 0.960
_exptl_absorpt_process_details '(Higashi, 1995)'
_exptl_special_details
;
?

;
_diffrn_ambient_temperature 200
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7898
_diffrn_reflns_av_R_equivalents 0.0299
_diffrn_reflns_av_sigmaI/netI 0.0571
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.35
_diffrn_reflns_theta_max 27.48
_reflns_number_total 4220
_reflns_number_gt 3278
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SIR92 (Altomare, 1994)'
_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.
;
_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^)+(0.0551P)^2^+0.1930P] 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 mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 4220
_refine_ls_number_parameters 246
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0484
_refine_ls_R_factor_gt 0.0355
_refine_ls_wR_factor_ref 0.0918
_refine_ls_wR_factor_gt 0.0886
_refine_ls_goodness_of_fit_ref 1.008
_refine_ls_restrained_S_all 1.008
_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 0.5000 0.5000 0.5000 0.02340(9) Uani 1 2 d S . .
Cl1 Cl 0.91960(6) 0.60957(9) 0.68919(5) 0.04346(18) Uani 1 1 d . . .
O1 O 0.62421(17) 0.6195(3) 0.61760(13) 0.0451(5) Uani 1 1 d . . .
H17 H 0.685(3) 0.600(4) 0.629(2) 0.054 Uiso 1 1 d . . .
O2 O 0.8312(2) 0.5078(3) 0.6575(2) 0.0714(9) Uani 1 1 d . . .
O3 O 0.8811(2) 0.7615(3) 0.69357(17) 0.0647(7) Uani 1 1 d . . .
O4 O 0.9796(3) 0.5635(4) 0.77069(17) 0.0790(9) Uani 1 1 d . . .
O5 O 0.9855(2) 0.6064(4) 0.63514(19) 0.0825(9) Uani 1 1 d . . .
N11 N 0.64532(18) 0.0430(2) 0.51292(13) 0.0263(4) Uani 1 1 d . . .
N12 N 0.57853(17) 0.2625(2) 0.53810(12) 0.0273(4) Uani 1 1 d . . .
N31 N 0.31262(17) 0.4153(2) 0.67647(12) 0.0275(4) Uani 1 1 d . . .
N32 N 0.38075(18) 0.4778(2) 0.57621(13) 0.0270(5) Uani 1 1 d . . .
C1 C 0.7519(2) -0.0713(3) 0.42814(15) 0.0268(5) Uani 1 1 d . . .
C2 C 0.7373(2) 0.0277(3) 0.36084(16) 0.0258(5) Uani 1 1 d . . .
H1 H 0.6714 0.0814 0.3402 0.031 Uiso 1 1 calc R . .
C3 C 0.8181(2) 0.0481(3) 0.32391(15) 0.0277(5) Uani 1 1 d . . .
C4 C 0.9139(2) -0.0323(3) 0.35395(17) 0.0317(6) Uani 1 1 d . . .
H2 H 0.9694 -0.0176 0.3288 0.038 Uiso 1 1 calc R . .
C5 C 0.9300(2) -0.1339(3) 0.42023(16) 0.0308(6) Uani 1 1 d . . .
C6 C 0.8474(2) -0.1511(3) 0.45697(16) 0.0299(5) Uani 1 1 d . . .
H3 H 0.8571 -0.2190 0.5026 0.036 Uiso 1 1 calc R . .
C10 C 0.6106(3) 0.6601(5) 0.6962(2) 0.0648(11) Uani 1 1 d . . .
H18 H 0.5344 0.6796 0.6892 0.078 Uiso 1 1 calc R . .
H19 H 0.6524 0.7521 0.7174 0.078 Uiso 1 1 calc R . .
H20 H 0.6357 0.5763 0.7357 0.078 Uiso 1 1 calc R . .
C11 C 0.6630(2) -0.0923(3) 0.46688(17) 0.0305(6) Uani 1 1 d . . .
H4 H 0.5957 -0.1164 0.4226 0.037 Uiso 1 1 calc R . .
H5 H 0.6803 -0.1803 0.5054 0.037 Uiso 1 1 calc R . .
C12 C 0.5729(2) 0.1527(3) 0.48328(16) 0.0278(5) Uani 1 1 d . . .
H11 H 0.5231 0.1517 0.4291 0.033 Uiso 1 1 calc R . .
C13 C 0.6599(2) 0.2196(3) 0.60674(16) 0.0351(6) Uani 1 1 d . . .
H12 H 0.6835 0.2760 0.6571 0.042 Uiso 1 1 calc R . .
C14 C 0.7021(2) 0.0839(3) 0.59215(16) 0.0374(6) Uani 1 1 d . . .
H13 H 0.7593 0.0291 0.6294 0.045 Uiso 1 1 calc R . .
C31 C 0.8021(2) 0.1585(3) 0.25196(16) 0.0332(6) Uani 1 1 d . . .
H6 H 0.7299 0.2049 0.2396 0.040 Uiso 1 1 calc R . .
H7 H 0.8558 0.2413 0.2685 0.040 Uiso 1 1 calc R . .
C32 C 0.3957(2) 0.4003(3) 0.64572(15) 0.0278(5) Uani 1 1 d . . .
H14 H 0.4578 0.3410 0.6709 0.033 Uiso 1 1 calc R . .
C33 C 0.2814(2) 0.5466(3) 0.56160(17) 0.0311(6) Uani 1 1 d . . .
H15 H 0.2483 0.6106 0.5156 0.037 Uiso 1 1 calc R . .
C34 C 0.2385(2) 0.5085(3) 0.62288(18) 0.0330(6) Uani 1 1 d . . .
H16 H 0.1710 0.5397 0.6279 0.040 Uiso 1 1 calc R . .
C51 C 1.0326(2) -0.2231(4) 0.4513(2) 0.0442(7) Uani 1 1 d . . .
H8 H 1.0940 -0.1536 0.4617 0.053 Uiso 1 1 calc R . .
H9 H 1.0366 -0.2986 0.4095 0.053 Uiso 1 1 calc R . .
H10 H 1.0341 -0.2753 0.5031 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
Cd1 0.02165(13) 0.02794(13) 0.02321(13) 0.00000(10) 0.01066(9) 
0.00251(10)
Cl1 0.0285(3) 0.0568(4) 0.0441(4) -0.0106(3) 0.0091(3) -0.0032(3)
O1 0.0296(11) 0.0597(14) 0.0387(11) -0.0083(10) -0.0011(9) 0.0001(10)
O2 0.0386(14) 0.0705(18) 0.095(2) -0.0252(14) 0.0049(14) -0.0133(12)
O3 0.0676(18) 0.0530(15) 0.0762(18) -0.0065(13) 0.0257(14) 0.0020(13)
O4 0.066(2) 0.095(2) 0.0593(17) 0.0008(16) -0.0064(14) 0.0118(17)
O5 0.072(2) 0.105(2) 0.091(2) -0.0156(18) 0.0558(17) -0.0040(18)
N11 0.0294(12) 0.0255(10) 0.0281(11) 0.0009(8) 0.0151(9) -0.0004(8)
N12 0.0262(10) 0.0314(11) 0.0277(10) 0.0011(8) 0.0133(8) 0.0023(9)
N31 0.0313(11) 0.0279(11) 0.0277(10) -0.0023(8) 0.0156(9) -0.0014(9)
N32 0.0277(11) 0.0292(12) 0.0270(10) 0.0014(8) 0.0128(9) 0.0037(8)
C1 0.0299(13) 0.0252(12) 0.0277(12) -0.0064(10) 0.0124(10) -0.0033(10)
C2 0.0257(12) 0.0266(14) 0.0271(12) -0.0032(9) 0.0108(10) 0.0029(9)
C3 0.0316(14) 0.0287(11) 0.0261(12) -0.0037(10) 0.0137(10) -0.0007(10)
C4 0.0290(14) 0.0365(16) 0.0342(14) -0.0047(10) 0.0165(11) -0.0014(10)
C5 0.0270(13) 0.0339(14) 0.0308(13) -0.0059(10) 0.0076(10) 0.0023(10)
C6 0.0357(14) 0.0283(12) 0.0260(12) -0.0013(10) 0.0095(10) 0.0026(10)
C10 0.067(3) 0.083(3) 0.0328(17) -0.0073(16) -0.0025(16) -0.007(2)
C11 0.0374(15) 0.0255(12) 0.0357(14) -0.0032(10) 0.0216(11) -0.0034(10)
C12 0.0219(12) 0.0323(13) 0.0302(13) 0.0008(10) 0.0094(10) -0.0009(10)
C13 0.0382(16) 0.0408(15) 0.0260(13) -0.0030(11) 0.0090(11) 0.0074(12)
C14 0.0362(15) 0.0420(16) 0.0311(14) 0.0022(12) 0.0055(11) 0.0128(13)
C31 0.0437(16) 0.0325(14) 0.0304(13) -0.0014(10) 0.0219(12) 0.0050(11)
C32 0.0271(12) 0.0303(12) 0.0291(12) -0.0012(10) 0.0128(10) 0.0024(10)
C33 0.0283(14) 0.0342(13) 0.0324(13) 0.0023(10) 0.0116(11) 0.0066(10)
C34 0.0273(13) 0.0370(13) 0.0382(14) -0.0017(12) 0.0154(11) 0.0056(12)
C51 0.0342(16) 0.0474(18) 0.0491(18) -0.0020(14) 0.0094(13) 0.0093(13)
_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 N32 2.299(2) 3_666 ?
Cd1 N32 2.299(2) . ?
Cd1 N12 2.326(2) 3_666 ?
Cd1 N12 2.326(2) . ?
Cd1 O1 2.395(2) . ?
Cd1 O1 2.395(2) 3_666 ?
Cl1 O4 1.421(3) . ?
Cl1 O5 1.425(3) . ?
Cl1 O2 1.430(3) . ?
Cl1 O3 1.434(3) . ?
O1 C10 1.431(4) . ?
O1 H17 0.78(4) . ?
N11 C12 1.337(3) . ?
N11 C14 1.367(3) . ?
N11 C11 1.473(3) . ?
N12 C12 1.321(3) . ?
N12 C13 1.369(3) . ?
N31 C32 1.338(3) . ?
N31 C34 1.377(3) . ?
N31 C31 1.468(3) 4_566 ?
N32 C32 1.317(3) . ?
N32 C33 1.383(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.395(4) . ?
C1 C11 1.500(3) . ?
C2 C3 1.385(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C31 1.516(4) . ?
C4 C5 1.394(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.400(4) . ?
C5 C51 1.503(4) . ?
C6 H3 0.9500 . ?
C10 H18 0.9800 . ?
C10 H19 0.9800 . ?
C10 H20 0.9800 . ?
C11 H4 0.9900 . ?
C11 H5 0.9900 . ?
C12 H11 0.9500 . ?
C13 C14 1.364(4) . ?
C13 H12 0.9500 . ?
C14 H13 0.9500 . ?
C31 N31 1.468(3) 4_665 ?
C31 H6 0.9900 . ?
C31 H7 0.9900 . ?
C32 H14 0.9500 . ?
C33 C34 1.353(4) . ?
C33 H15 0.9500 . ?
C34 H16 0.9500 . ?
C51 H8 0.9800 . ?
C51 H9 0.9800 . ?
C51 H10 0.9800 . ?
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
N32 Cd1 N32 180.0 3_666 . ?
N32 Cd1 N12 94.91(7) 3_666 3_666 ?
N32 Cd1 N12 85.09(7) . 3_666 ?
N32 Cd1 N12 85.09(7) 3_666 . ?
N32 Cd1 N12 94.90(7) . . ?
N12 Cd1 N12 180.00(10) 3_666 . ?
N32 Cd1 O1 91.21(8) 3_666 . ?
N32 Cd1 O1 88.79(8) . . ?
N12 Cd1 O1 88.28(8) 3_666 . ?
N12 Cd1 O1 91.72(8) . . ?
N32 Cd1 O1 88.79(8) 3_666 3_666 ?
N32 Cd1 O1 91.21(8) . 3_666 ?
N12 Cd1 O1 91.72(8) 3_666 3_666 ?
N12 Cd1 O1 88.28(8) . 3_666 ?
O1 Cd1 O1 180.0 . 3_666 ?
O4 Cl1 O5 110.3(2) . . ?
O4 Cl1 O2 109.5(2) . . ?
O5 Cl1 O2 108.75(19) . . ?
O4 Cl1 O3 108.38(18) . . ?
O5 Cl1 O3 109.72(19) . . ?
O2 Cl1 O3 110.13(17) . . ?
C10 O1 Cd1 129.4(2) . . ?
C10 O1 H17 103(3) . . ?
Cd1 O1 H17 120(3) . . ?
C12 N11 C14 107.1(2) . . ?
C12 N11 C11 126.0(2) . . ?
C14 N11 C11 126.9(2) . . ?
C12 N12 C13 104.9(2) . . ?
C12 N12 Cd1 122.14(16) . . ?
C13 N12 Cd1 130.26(17) . . ?
C32 N31 C34 107.2(2) . . ?
C32 N31 C31 125.8(2) . 4_566 ?
C34 N31 C31 126.9(2) . 4_566 ?
C32 N32 C33 105.5(2) . . ?
C32 N32 Cd1 126.42(17) . . ?
C33 N32 Cd1 128.08(17) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 C11 121.0(2) . . ?
C2 C1 C11 119.6(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H1 119.8 . . ?
C1 C2 H1 119.8 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 C31 120.0(2) . . ?
C4 C3 C31 120.6(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 H2 119.3 . . ?
C5 C4 H2 119.3 . . ?
C4 C5 C6 118.0(2) . . ?
C4 C5 C51 121.3(3) . . ?
C6 C5 C51 120.7(3) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 H3 119.3 . . ?
C5 C6 H3 119.3 . . ?
O1 C10 H18 109.5 . . ?
O1 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
O1 C10 H20 109.5 . . ?
H18 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
N11 C11 C1 113.0(2) . . ?
N11 C11 H4 109.0 . . ?
C1 C11 H4 109.0 . . ?
N11 C11 H5 109.0 . . ?
C1 C11 H5 109.0 . . ?
H4 C11 H5 107.8 . . ?
N12 C12 N11 112.2(2) . . ?
N12 C12 H11 123.9 . . ?
N11 C12 H11 123.9 . . ?
C14 C13 N12 109.9(2) . . ?
C14 C13 H12 125.0 . . ?
N12 C13 H12 125.0 . . ?
C13 C14 N11 105.9(2) . . ?
C13 C14 H13 127.1 . . ?
N11 C14 H13 127.1 . . ?
N31 C31 C3 112.6(2) 4_665 . ?
N31 C31 H6 109.1 4_665 . ?
C3 C31 H6 109.1 . . ?
N31 C31 H7 109.1 4_665 . ?
C3 C31 H7 109.1 . . ?
H6 C31 H7 107.8 . . ?
N32 C32 N31 111.7(2) . . ?
N32 C32 H14 124.1 . . ?
N31 C32 H14 124.1 . . ?
C34 C33 N32 109.5(2) . . ?
C34 C33 H15 125.2 . . ?
N32 C33 H15 125.2 . . ?
C33 C34 N31 106.1(2) . . ?
C33 C34 H16 126.9 . . ?
N31 C34 H16 126.9 . . ?
C5 C51 H8 109.5 . . ?
C5 C51 H9 109.5 . . ?
H8 C51 H9 109.5 . . ?
C5 C51 H10 109.5 . . ?
H8 C51 H10 109.5 . . ?
H9 C51 H10 109.5 . . ?
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
N32 Cd1 O1 C10 176.4(3) 3_666 . . . ?
N32 Cd1 O1 C10 -3.6(3) . . . . ?
N12 Cd1 O1 C10 81.5(3) 3_666 . . . ?
N12 Cd1 O1 C10 -98.5(3) . . . . ?
O1 Cd1 O1 C10 -14(57) 3_666 . . . ?
N32 Cd1 N12 C12 -63.53(19) 3_666 . . . ?
N32 Cd1 N12 C12 116.47(19) . . . . ?
N12 Cd1 N12 C12 148(7) 3_666 . . . ?
O1 Cd1 N12 C12 -154.6(2) . . . . ?
O1 Cd1 N12 C12 25.4(2) 3_666 . . . ?
N32 Cd1 N12 C13 95.0(2) 3_666 . . . ?
N32 Cd1 N12 C13 -85.0(2) . . . . ?
N12 Cd1 N12 C13 -53(7) 3_666 . . . ?
O1 Cd1 N12 C13 4.0(2) . . . . ?
O1 Cd1 N12 C13 -176.0(2) 3_666 . . . ?
N32 Cd1 N32 C32 17(6) 3_666 . . . ?
N12 Cd1 N32 C32 -150.1(2) 3_666 . . . ?
N12 Cd1 N32 C32 29.9(2) . . . . ?
O1 Cd1 N32 C32 -61.7(2) . . . . ?
O1 Cd1 N32 C32 118.3(2) 3_666 . . . ?
N32 Cd1 N32 C33 -166(6) 3_666 . . . ?
N12 Cd1 N32 C33 27.0(2) 3_666 . . . ?
N12 Cd1 N32 C33 -153.0(2) . . . . ?
O1 Cd1 N32 C33 115.3(2) . . . . ?
O1 Cd1 N32 C33 -64.7(2) 3_666 . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C11 C1 C2 C3 -179.7(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C31 -178.7(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C31 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C4 C5 C51 178.7(3) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C11 C1 C6 C5 178.9(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C51 C5 C6 C1 -179.1(2) . . . . ?
C12 N11 C11 C1 95.4(3) . . . . ?
C14 N11 C11 C1 -81.6(3) . . . . ?
C6 C1 C11 N11 111.3(3) . . . . ?
C2 C1 C11 N11 -70.1(3) . . . . ?
C13 N12 C12 N11 0.1(3) . . . . ?
Cd1 N12 C12 N11 163.32(16) . . . . ?
C14 N11 C12 N12 -0.1(3) . . . . ?
C11 N11 C12 N12 -177.6(2) . . . . ?
C12 N12 C13 C14 -0.1(3) . . . . ?
Cd1 N12 C13 C14 -161.4(2) . . . . ?
N12 C13 C14 N11 0.0(3) . . . . ?
C12 N11 C14 C13 0.1(3) . . . . ?
C11 N11 C14 C13 177.6(2) . . . . ?
C2 C3 C31 N31 -121.5(3) . . . 4_665 ?
C4 C3 C31 N31 59.0(3) . . . 4_665 ?
C33 N32 C32 N31 -0.2(3) . . . . ?
Cd1 N32 C32 N31 177.45(15) . . . . ?
C34 N31 C32 N32 0.3(3) . . . . ?
C31 N31 C32 N32 178.6(2) 4_566 . . . ?
C32 N32 C33 C34 -0.1(3) . . . . ?
Cd1 N32 C33 C34 -177.63(18) . . . . ?
N32 C33 C34 N31 0.3(3) . . . . ?
C32 N31 C34 C33 -0.4(3) . . . . ?
C31 N31 C34 C33 -178.6(2) 4_566 . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 0.467
_refine_diff_density_min -0.859
_refine_diff_density_rms 0.087
#====END

data_dimbíń2H2O

_database_code_CSD	171461

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'C15 H20 N4 O2'
_chemical_formula_weight 288.35
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'
_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 17.405(4)
_cell_length_b 11.060(2)
_cell_length_c 8.2860(17)
_cell_angle_alpha 90.00
_cell_angle_beta 101.83(3)
_cell_angle_gamma 90.00
_cell_volume 1561.2(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max ?
_exptl_crystal_size_mid ?
_exptl_crystal_size_min ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.227
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 616
_exptl_absorpt_coefficient_mu 0.084
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_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 'Bruker P4'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 1477
_diffrn_reflns_av_R_equivalents 0.0118
_diffrn_reflns_av_sigmaI/netI 0.0213
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_h_max 20
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_theta_min 2.20
_diffrn_reflns_theta_max 24.97
_reflns_number_total 1371
_reflns_number_gt 992
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker XSCANS'
_computing_cell_refinement 'Bruker XSCANS'
_computing_data_reduction 'Bruker SHELXTL'
_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^)+(0.0819P)^2^+0.2722P] 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 mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 1371
_refine_ls_number_parameters 105
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0685
_refine_ls_R_factor_gt 0.0441
_refine_ls_wR_factor_ref 0.1322
_refine_ls_wR_factor_gt 0.1177
_refine_ls_goodness_of_fit_ref 1.011
_refine_ls_restrained_S_all 1.011
_refine_ls_shift/su_max 0.121
_refine_ls_shift/su_mean 0.007
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
N1 N 0.30361(9) 0.14364(14) 0.12669(17) 0.0571(4) Uani 1 1 d . . .
N2 N 0.19153(9) 0.09486(17) 0.1941(2) 0.0711(5) Uani 1 1 d . . .
C1 C 0.5000 -0.1185(2) 0.2500 0.0564(6) Uani 1 2 d S . .
C2 C 0.43990(10) -0.05364(18) 0.1520(2) 0.0561(5) Uani 1 1 d . . .
H2B H 0.3991 -0.0954 0.0848 0.067 Uiso 1 1 calc R . .
C3 C 0.43879(10) 0.07050(17) 0.1513(2) 0.0550(5) Uani 1 1 d . . .
C4 C 0.5000 0.1327(2) 0.2500 0.0592(7) Uani 1 2 d S . .
H4A H 0.5000 0.2168 0.2500 0.071 Uiso 1 2 calc SR . .
C5 C 0.5000 -0.2540(3) 0.2500 0.0904(11) Uani 1 2 d S . .
H5A H 0.4541 -0.2830 0.1752 0.136 Uiso 0.25 1 calc PR . .
H5B H 0.4997 -0.2830 0.3591 0.136 Uiso 0.25 1 calc PR . .
H5C H 0.5461 -0.2830 0.2157 0.136 Uiso 0.25 1 calc PR . .
H5D H 0.5459 -0.2830 0.3248 0.136 Uiso 0.25 1 calc PR . .
H5E H 0.5003 -0.2830 0.1409 0.136 Uiso 0.25 1 calc PR . .
H5F H 0.4539 -0.2830 0.2843 0.136 Uiso 0.25 1 calc PR . .
C6 C 0.37114(12) 0.1380(2) 0.0475(3) 0.0783(7) Uani 1 1 d . . .
H6A H 0.3878 0.2194 0.0282 0.094 Uiso 1 1 calc R . .
H6B H 0.3558 0.0981 -0.0585 0.094 Uiso 1 1 calc R . .
C7 C 0.29479(11) 0.21718(19) 0.2533(2) 0.0651(5) Uani 1 1 d . . .
H7A H 0.3293 0.2768 0.3032 0.078 Uiso 1 1 calc R . .
C8 C 0.24041(12) 0.07239(18) 0.0969(3) 0.0674(5) Uani 1 1 d . . .
H8A H 0.2320 0.0130 0.0158 0.081 Uiso 1 1 calc R . .
C9 C 0.22597(12) 0.1861(2) 0.2916(2) 0.0682(6) Uani 1 1 d . . .
H9A H 0.2049 0.2225 0.3739 0.082 Uiso 1 1 calc R . .
OW O 0.05114(12) -0.05365(16) 0.1387(2) 0.0956(6) Uani 1 1 d . . .
H1 H 0.095(3) 0.002(4) 0.157(5) 0.183(16) Uiso 1 1 d . . .
H2 H -0.004(10) -0.020(13) 0.094(14) 0.49(7) Uiso 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
N1 0.0543(8) 0.0627(9) 0.0539(8) 0.0098(7) 0.0101(6) 0.0122(7)
N2 0.0581(10) 0.0787(12) 0.0768(11) 0.0037(9) 0.0143(9) 0.0051(8)
C1 0.0499(13) 0.0459(14) 0.0818(17) 0.000 0.0330(13) 0.000
C2 0.0456(9) 0.0626(11) 0.0643(11) -0.0065(9) 0.0212(8) -0.0086(8)
C3 0.0544(10) 0.0597(12) 0.0569(10) 0.0122(8) 0.0256(8) 0.0052(8)
C4 0.0683(16) 0.0431(13) 0.0752(16) 0.000 0.0355(14) 0.000
C5 0.0710(18) 0.0506(17) 0.159(3) 0.000 0.045(2) 0.000
C6 0.0727(13) 0.0965(16) 0.0714(12) 0.0323(12) 0.0279(10) 0.0227(11)
C7 0.0605(11) 0.0643(12) 0.0651(12) -0.0064(9) -0.0002(9) 0.0068(9)
C8 0.0671(12) 0.0652(12) 0.0674(12) -0.0082(10) 0.0078(10) 0.0060(10)
C9 0.0638(12) 0.0833(14) 0.0556(10) -0.0040(10) 0.0080(9) 0.0210(10)
OW 0.0935(12) 0.0724(10) 0.1217(14) -0.0131(10) 0.0239(10) -0.0105(9)
_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
N1 C8 1.334(3) . ?
N1 C7 1.361(2) . ?
N1 C6 1.460(3) . ?
N2 C8 1.310(3) . ?
N2 C9 1.353(3) . ?
C1 C2 1.386(2) . ?
C1 C2 1.386(2) 2_655 ?
C1 C5 1.499(4) . ?
C2 C3 1.373(3) . ?
C3 C4 1.386(2) . ?
C3 C6 1.506(3) . ?
C4 C3 1.386(2) 2_655 ?
C7 C9 1.345(3) . ?
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
C8 N1 C7 106.04(16) . . ?
C8 N1 C6 126.92(18) . . ?
C7 N1 C6 126.90(18) . . ?
C8 N2 C9 104.14(17) . . ?
C2 C1 C2 117.6(2) . 2_655 ?
C2 C1 C5 121.19(12) . . ?
C2 C1 C5 121.19(12) 2_655 . ?
C3 C2 C1 121.91(18) . . ?
C2 C3 C4 119.06(17) . . ?
C2 C3 C6 120.43(18) . . ?
C4 C3 C6 120.49(19) . . ?
C3 C4 C3 120.4(2) . 2_655 ?
N1 C6 C3 111.84(14) . . ?
C9 C7 N1 106.00(18) . . ?
N2 C8 N1 112.90(18) . . ?
C7 C9 N2 110.92(18) . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 24.97
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max 0.145
_refine_diff_density_min -0.197
_refine_diff_density_rms 0.039
#====END