Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222
_audit_creation_method           'manual editing of form.cif'

# SUBMISSION DETAILS
_publ_contact_author_name        'Prof. Dr Berthold Kersting'
_publ_contact_author_address     
; Institut fuer Anorganische Chemie
Universit\"at Leipzig, Johannisallee 29
04103 Leipzig
Germany
;
_publ_contact_author_email       b.kersting@uni-leipzig.de
_publ_contact_author_phone       '+49/(0)341/973 6143'
_publ_contact_author_fax         '+49/(0)341/973 6199'
_publ_contact_letter             
;
Please consider this CIF submission for publication in
Dalton Transactions

;

# TITLE
_publ_section_title              
;
Synthesis, Characterization and Crystal Structre of A Pd(II) Complex
of a Heterocyclic Selenium(IV) Imide
;
loop_
_publ_author_name
'Berthold Kersting'
'Van Lozan'

######################################################################

data_i
_database_code_depnum_ccdc_archive 'CCDC 652419'

_chemical_formula_structural     
;
[Pd(Cl2)(NCMe)(Selenimide)](CH3CN)
;
_chemical_formula_sum            'C20 H27 Cl2 N5 O3 Pd Se'
_chemical_formula_weight         641.73
_chemical_melting_point          ?
_chemical_compound_source        
;
Crystals were picked from the reaction mixture
;

#Crystal Data
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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                   12.5598(5)
_cell_length_b                   13.7954(7)
_cell_length_c                   14.8535(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.909(3)
_cell_angle_gamma                90.00
_cell_volume                     2508.58(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_T_max  0.6417
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31051
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6045
_reflns_number_gt                5402
_reflns_threshold_expression     >2sigma(I)

_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^)+(0.0318P)^2^+2.5285P] 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         6045
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_computing_data_collection       'STOE X-Area'
_computing_cell_refinement       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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.
;

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

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
Pd Pd 0.876097(12) 0.152598(11) 0.781152(10) 0.00976(5) Uani 1 1 d . . .
Se Se 0.807769(15) -0.067190(14) 0.688923(13) 0.00838(5) Uani 1 1 d . . .
O1 O 1.06693(13) -0.12789(13) 0.88352(11) 0.0187(3) Uani 1 1 d . . .
O2 O 0.60755(12) -0.03453(11) 0.67358(10) 0.0137(3) Uani 1 1 d . . .
O3 O 0.74898(13) 0.03066(12) 0.52212(10) 0.0179(3) Uani 1 1 d . . .
Cl1 Cl 1.05420(4) 0.11947(4) 0.77897(4) 0.01702(10) Uani 1 1 d . . .
Cl2 Cl 0.69827(4) 0.19658(4) 0.77808(4) 0.01626(10) Uani 1 1 d . . .
N1 N 0.95243(13) -0.09701(12) 0.74329(12) 0.0101(3) Uani 1 1 d . . .
N2 N 0.49107(15) -0.03540(15) 0.77116(13) 0.0185(4) Uani 1 1 d . . .
H2 H 0.4863 -0.0340 0.8287 0.022 Uiso 1 1 calc R . .
N3 N 0.82279(14) 0.06313(12) 0.67418(12) 0.0100(3) Uani 1 1 d . . .
N4 N 0.92704(15) 0.24129(13) 0.88840(12) 0.0150(3) Uani 1 1 d . . .
N5 N 0.93342(19) -0.3761(2) 0.45090(19) 0.0381(6) Uani 1 1 d . . .
C1 C 0.78579(16) -0.06517(14) 0.81151(13) 0.0102(4) Uani 1 1 d . . .
C2 C 0.88140(16) -0.08131(15) 0.87681(14) 0.0117(4) Uani 1 1 d . . .
C3 C 0.87977(18) -0.07669(16) 0.96992(14) 0.0151(4) Uani 1 1 d . . .
H3 H 0.9436 -0.0874 1.0157 0.018 Uiso 1 1 calc R . .
C4 C 0.78112(19) -0.05571(17) 0.99390(15) 0.0176(4) Uani 1 1 d . . .
H4 H 0.7793 -0.0502 1.0566 0.021 Uiso 1 1 calc R . .
C5 C 0.68497(18) -0.04270(17) 0.92669(15) 0.0161(4) Uani 1 1 d . . .
H5 H 0.6191 -0.0303 0.9446 0.019 Uiso 1 1 calc R . .
C6 C 0.68596(17) -0.04797(15) 0.83289(14) 0.0124(4) Uani 1 1 d . . .
C7 C 0.97766(17) -0.10378(15) 0.83787(14) 0.0126(4) Uani 1 1 d . . .
C8 C 1.03684(16) -0.11722(15) 0.69058(14) 0.0127(4) Uani 1 1 d . . .
H8 H 1.1073 -0.0928 0.7275 0.015 Uiso 1 1 calc R . .
C9 C 1.01325(18) -0.06341(17) 0.59896(15) 0.0176(4) Uani 1 1 d . . .
H9A H 0.9440(14) -0.0854(10) 0.5613(8) 0.026 Uiso 1 1 calc R . .
H9B H 1.0712(13) -0.0762(11) 0.5668(8) 0.026 Uiso 1 1 calc R . .
H9C H 1.0095(15) 0.0058(12) 0.6102(2) 0.026 Uiso 1 1 calc R . .
C10 C 1.0489(2) -0.22585(17) 0.67872(18) 0.0226(5) Uani 1 1 d . . .
H10A H 1.0607(16) -0.2573(6) 0.7387(11) 0.034 Uiso 1 1 calc R . .
H10B H 1.1108(15) -0.2384(3) 0.6512(13) 0.034 Uiso 1 1 calc R . .
H10C H 0.9828(14) -0.2513(6) 0.6387(13) 0.034 Uiso 1 1 calc R . .
C11 C 0.59002(17) -0.03781(15) 0.75304(14) 0.0130(4) Uani 1 1 d . . .
C12 C 0.38926(17) -0.03504(18) 0.69947(17) 0.0194(4) Uani 1 1 d . . .
H12 H 0.4073 -0.0203 0.6394 0.023 Uiso 1 1 calc R . .
C13 C 0.3361(2) -0.13341(18) 0.69316(17) 0.0226(5) Uani 1 1 d . . .
H13A H 0.3849(11) -0.1808(10) 0.6789(14) 0.034 Uiso 1 1 calc R . .
H13B H 0.2709(15) -0.1327(5) 0.6459(13) 0.034 Uiso 1 1 calc R . .
H13C H 0.3188(15) -0.1489(7) 0.7507(12) 0.034 Uiso 1 1 calc R . .
C14 C 0.3133(2) 0.0424(2) 0.7197(3) 0.0534(11) Uani 1 1 d . . .
H14A H 0.302(2) 0.0338(14) 0.7796(17) 0.080 Uiso 1 1 calc R . .
H14B H 0.2461(19) 0.0380(15) 0.6770(18) 0.080 Uiso 1 1 calc R . .
H14C H 0.3442(14) 0.1036(16) 0.715(2) 0.080 Uiso 1 1 calc R . .
C15 C 0.78701(17) 0.08919(16) 0.58402(14) 0.0133(4) Uani 1 1 d . . .
C16 C 0.7984(2) 0.19557(17) 0.56531(16) 0.0206(5) Uani 1 1 d . . .
H16A H 0.8316 0.2284 0.6224 0.031 Uiso 0.10 1 calc P . .
H16B H 0.7268 0.2231 0.5404 0.031 Uiso 0.10 1 calc P . .
H16C H 0.8440 0.2038 0.5211 0.031 Uiso 0.10 1 calc P . .
H16D H 0.7703 0.2083 0.5008 0.031 Uiso 0.90 1 d P . .
H16E H 0.8741 0.2136 0.5820 0.031 Uiso 0.90 1 d P . .
H16F H 0.7580 0.2326 0.6011 0.031 Uiso 0.90 1 d P . .
C17 C 0.95337(18) 0.29385(16) 0.94821(15) 0.0152(4) Uani 1 1 d . . .
C18 C 0.9857(2) 0.36201(18) 1.02433(16) 0.0224(5) Uani 1 1 d . . .
H18A H 1.0479(15) 0.3976(12) 1.0165(8) 0.034 Uiso 1 1 calc R . .
H18B H 1.0033(16) 0.3274(7) 1.0811(11) 0.034 Uiso 1 1 calc R . .
H18C H 0.9271(13) 0.4055(12) 1.0250(9) 0.034 Uiso 1 1 calc R . .
C19 C 0.8677(2) -0.3257(2) 0.45450(19) 0.0318(6) Uani 1 1 d . . .
C20 C 0.7852(2) -0.2490(4) 0.4641(2) 0.0632(14) Uani 1 1 d . . .
H20A H 0.7896 -0.2362 0.5290 0.095 Uiso 1 1 calc . . .
H20B H 0.7124 -0.2716 0.4354 0.095 Uiso 1 1 calc . . .
H20C H 0.8007 -0.1899 0.4340 0.095 Uiso 1 1 calc . . .

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
Pd 0.01126(8) 0.00806(7) 0.00965(7) -0.00112(5) 0.00167(5) 0.00060(5)
Se 0.00813(9) 0.00835(9) 0.00831(9) -0.00031(7) 0.00112(7) 0.00025(7)
O1 0.0132(7) 0.0248(9) 0.0164(7) 0.0049(6) -0.0005(6) 0.0040(6)
O2 0.0116(7) 0.0154(7) 0.0137(7) -0.0004(6) 0.0022(5) -0.0006(6)
O3 0.0238(8) 0.0175(8) 0.0106(7) -0.0009(6) 0.0000(6) 0.0005(6)
Cl1 0.0115(2) 0.0167(2) 0.0222(2) -0.00506(19) 0.00238(18) -0.00084(18)
Cl2 0.0147(2) 0.0140(2) 0.0210(2) -0.00248(19) 0.00583(19) 0.00341(18)
N1 0.0068(7) 0.0111(8) 0.0123(8) 0.0015(6) 0.0019(6) 0.0023(6)
N2 0.0098(8) 0.0283(11) 0.0177(9) 0.0025(8) 0.0035(7) -0.0002(7)
N3 0.0126(8) 0.0069(7) 0.0107(7) 0.0004(6) 0.0030(6) -0.0003(6)
N4 0.0170(9) 0.0125(8) 0.0150(8) -0.0004(7) 0.0028(7) 0.0004(7)
N5 0.0205(11) 0.0481(15) 0.0533(16) 0.0236(13) 0.0241(11) 0.0161(11)
C1 0.0128(9) 0.0087(8) 0.0093(8) -0.0004(7) 0.0026(7) -0.0014(7)
C2 0.0125(9) 0.0097(9) 0.0129(9) 0.0010(7) 0.0028(7) -0.0006(7)
C3 0.0165(10) 0.0162(10) 0.0113(9) -0.0002(8) 0.0006(7) -0.0017(8)
C4 0.0207(11) 0.0215(11) 0.0110(9) -0.0015(8) 0.0046(8) -0.0025(8)
C5 0.0157(10) 0.0191(10) 0.0155(10) -0.0029(8) 0.0075(8) -0.0019(8)
C6 0.0125(9) 0.0122(9) 0.0133(9) -0.0010(7) 0.0043(7) -0.0009(7)
C7 0.0128(9) 0.0104(9) 0.0141(9) 0.0014(7) 0.0018(7) -0.0011(7)
C8 0.0088(9) 0.0142(10) 0.0162(9) 0.0007(8) 0.0052(7) 0.0017(7)
C9 0.0181(10) 0.0215(11) 0.0146(10) 0.0014(8) 0.0068(8) 0.0027(8)
C10 0.0222(11) 0.0143(11) 0.0356(13) -0.0002(9) 0.0158(10) 0.0036(9)
C11 0.0118(9) 0.0108(9) 0.0164(9) -0.0004(8) 0.0028(7) -0.0015(7)
C12 0.0098(9) 0.0230(11) 0.0246(11) 0.0064(9) 0.0019(8) -0.0008(8)
C13 0.0219(11) 0.0208(12) 0.0221(11) -0.0015(9) -0.0017(9) 0.0002(9)
C14 0.0206(13) 0.0226(14) 0.103(3) -0.0230(17) -0.0149(16) 0.0056(11)
C15 0.0133(9) 0.0143(10) 0.0129(9) 0.0019(8) 0.0040(7) 0.0030(8)
C16 0.0333(13) 0.0135(10) 0.0150(10) 0.0036(8) 0.0054(9) 0.0030(9)
C17 0.0164(10) 0.0137(10) 0.0159(10) 0.0001(8) 0.0045(8) -0.0005(8)
C18 0.0315(13) 0.0183(11) 0.0162(10) -0.0064(9) 0.0026(9) -0.0033(9)
C19 0.0328(15) 0.0392(16) 0.0236(12) -0.0009(11) 0.0062(11) -0.0073(12)
C20 0.0079(12) 0.128(4) 0.0502(19) -0.058(2) -0.0015(11) -0.0057(16)

_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
Pd N4 1.9971(18) . ?
Pd N3 2.0053(17) . ?
Pd Cl1 2.2904(5) . ?
Pd Cl2 2.3051(5) . ?
Se N3 1.8260(17) . ?
Se N1 1.8620(16) . ?
Se C1 1.9018(19) . ?
O1 C7 1.220(3) . ?
O2 C11 1.249(3) . ?
O3 C15 1.237(3) . ?
N1 C7 1.372(3) . ?
N1 C8 1.478(2) . ?
N2 C11 1.330(3) . ?
N2 C12 1.470(3) . ?
N2 H2 0.8700 . ?
N3 C15 1.362(3) . ?
N4 C17 1.137(3) . ?
N5 C19 1.090(4) . ?
C1 C6 1.381(3) . ?
C1 C2 1.383(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.485(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9400 . ?
C6 C11 1.497(3) . ?
C8 C9 1.520(3) . ?
C8 C10 1.520(3) . ?
C8 H8 0.9900 . ?
C9 H9A 0.9721 . ?
C9 H9B 0.9721 . ?
C9 H9C 0.9721 . ?
C10 H10A 0.9719 . ?
C10 H10B 0.9719 . ?
C10 H10C 0.9719 . ?
C12 C13 1.506(3) . ?
C12 C14 1.507(4) . ?
C12 H12 0.9900 . ?
C13 H13A 0.9523 . ?
C13 H13B 0.9523 . ?
C13 H13C 0.9523 . ?
C14 H14A 0.9379 . ?
C14 H14B 0.9379 . ?
C14 H14C 0.9379 . ?
C15 C16 1.506(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9601 . ?
C17 C18 1.457(3) . ?
C18 H18A 0.9513 . ?
C18 H18B 0.9513 . ?
C18 H18C 0.9513 . ?
C19 C20 1.509(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?

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
N4 Pd N3 179.09(7) . . ?
N4 Pd Cl1 89.64(5) . . ?
N3 Pd Cl1 91.16(5) . . ?
N4 Pd Cl2 89.48(5) . . ?
N3 Pd Cl2 89.76(5) . . ?
Cl1 Pd Cl2 175.79(2) . . ?
N3 Se N1 98.78(8) . . ?
N3 Se C1 98.13(8) . . ?
N1 Se C1 85.66(8) . . ?
C7 N1 C8 120.03(17) . . ?
C7 N1 Se 116.02(13) . . ?
C8 N1 Se 123.89(13) . . ?
C11 N2 C12 123.69(19) . . ?
C11 N2 H2 118.2 . . ?
C12 N2 H2 118.2 . . ?
C15 N3 Se 110.95(14) . . ?
C15 N3 Pd 126.51(14) . . ?
Se N3 Pd 122.42(9) . . ?
C17 N4 Pd 177.75(19) . . ?
C6 C1 C2 123.86(19) . . ?
C6 C1 Se 123.79(15) . . ?
C2 C1 Se 112.35(15) . . ?
C1 C2 C3 119.16(19) . . ?
C1 C2 C7 114.54(18) . . ?
C3 C2 C7 126.29(19) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 116.66(19) . . ?
C1 C6 C11 116.45(18) . . ?
C5 C6 C11 126.88(19) . . ?
O1 C7 N1 124.12(19) . . ?
O1 C7 C2 124.58(19) . . ?
N1 C7 C2 111.27(17) . . ?
N1 C8 C9 111.27(17) . . ?
N1 C8 C10 110.42(17) . . ?
C9 C8 C10 112.47(19) . . ?
N1 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 N2 124.1(2) . . ?
O2 C11 C6 118.15(18) . . ?
N2 C11 C6 117.74(18) . . ?
N2 C12 C13 110.12(19) . . ?
N2 C12 C14 110.2(2) . . ?
C13 C12 C14 111.1(2) . . ?
N2 C12 H12 108.5 . . ?
C13 C12 H12 108.5 . . ?
C14 C12 H12 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 N3 123.12(19) . . ?
O3 C15 C16 122.39(19) . . ?
N3 C15 C16 114.48(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
H16A C16 H16D 141.0 . . ?
H16B C16 H16D 56.2 . . ?
H16C C16 H16D 56.3 . . ?
C15 C16 H16E 109.5 . . ?
H16A C16 H16E 56.2 . . ?
H16B C16 H16E 141.1 . . ?
H16C C16 H16E 56.3 . . ?
H16D C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16A C16 H16F 56.2 . . ?
H16B C16 H16F 56.3 . . ?
H16C C16 H16F 141.1 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
N4 C17 C18 179.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 174.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.085

#===END