# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        "O'Brien, Paul"
_publ_contact_author_email       paul.obrien@manchester.ac.uk

_publ_section_title              
;
A Novel single source precursor:
[bis(N, N-diethyl-N-naphthoyl-selenoureato)palladium(II)]
for palladium selenide thin films and nanoparticles
;
_publ_author_address             
;
Department of Chemistry
University of Manchester
Manchester M13 9PL
England UK
;
_publ_contact_author_address     
;
Department of Chemistry
University of Manchester
Manchester M13 9PL
England UK
;
_publ_contact_author_fax         44(161)275-4734
_publ_contact_author_phone       44(161)275-4700
_publ_contact_letter             # Include date of submission
;
Date of submission ?

Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
_publ_requested_category         ?
_publ_requested_coeditor_name    ?
loop_
_publ_author_name
J.Akhtar
R.Mehmood
M.Malik
N.Iqbal
P.OBrien
J.Raftery

# Attachment '- s3113ma.cif'

data_s3113ma
_database_code_depnum_ccdc_archive 'CCDC 773721'

_publ_section_title_footnote     
;
?
;

#------------------ TEXT ----------------------------------------------------#

_publ_section_synopsis           
;
# Insert blank lines between paragraphs
?
;
_publ_section_abstract           
;
# Insert blank lines between paragraphs
?
;

_publ_section_comment            
;
# Insert blank lines between paragraphs
?
;

_publ_section_exptl_prep         
;
?
;

_publ_section_exptl_refinement   
;
The structure was solved by direct methods.
The non-hydrogen atoms were refined anisotropically. H atoms were included in
calculated positions with C-H lengths of 0.95(CH), 0.99(CH~2~) &
0.98(CH~3~)\%A; U\~iso(H) values were fixed at 1.2U~eq~(C) except for CH~3~
where it was 1.5U~eq~(C).
;

# Insert blank lines between references

_publ_section_references         
;
#
# Put all your general crystallographic references here
# Delete as required from the document CIF
#
Bruker (2000). GEMINI (Version 1.02) and RLATT (Version 3.0).
Bruker AXS In=c., Madison, Wisconsin, USA.

Bruker (2001) SMART (Version 5.625), SADABS (Version 2.03a) and
SHELXTL (Version 6.12). Bruker AXS Inc., Madison, Wisconsin, USA.

Bruker (2003). SMART (Version 5.630) and SAINT-Plus (Version 6.45A).
Bruker AXS Inc., Madison, Wisconsin, USA.

M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini,
G. L. Cascarano, L. De Caro,C. Giacovazzo, G. Polidori
and R. Spagna
SIR2004: an improved tool for crystal structure determination
and refinement
J. Appl. Cryst. (2005). 38, 381-388

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of G\"ottingen, Germany.

Sheldrick, G, M. (2005). CELL_NOW. University
of G\"ottingen, Germany.

Sheldrick, G, M. (2007). TWINABS. University
of G\"ottingen, Germany.

Sheldrick, G. M. (2008) A short history of SHELX . Acta Cryst. A64, 112-122.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;
_publ_section_acknowledgements   
;
?
;
_publ_section_table_legends      
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)

Table 2. Selected geometric parameters (\%A ,\% )
;
#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H18 N2 O Se'
_chemical_formula_weight         333.28

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1943(8)
_cell_length_b                   11.2670(8)
_cell_length_c                   13.5411(10)
_cell_angle_alpha                72.6300(10)
_cell_angle_beta                 85.2970(10)
_cell_angle_gamma                66.5000(10)
_cell_volume                     1493.47(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4564
_cell_measurement_theta_min      2.205
_cell_measurement_theta_max      28.2725

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.729539
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13003
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         28.24
_reflns_number_total             6788
_reflns_number_gt                5990
_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^)+(0.0308P)^2^+1.9235P] 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         6788
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
C1 C 0.3083(3) 0.0090(3) 0.9153(2) 0.0127(5) Uani 1 1 d . . .
C2 C 0.3047(3) 0.0926(3) 0.9727(2) 0.0139(5) Uani 1 1 d . . .
H2 H 0.2714 0.1877 0.9412 0.017 Uiso 1 1 calc R . .
C3 C 0.3497(3) 0.0399(3) 1.0775(2) 0.0128(5) Uani 1 1 d . . .
C4 C 0.3448(3) 0.1257(3) 1.1376(2) 0.0166(6) Uani 1 1 d . . .
H4 H 0.3131 0.2208 1.1067 0.020 Uiso 1 1 calc R . .
C5 C 0.3855(3) 0.0718(3) 1.2398(2) 0.0183(6) Uani 1 1 d . . .
H5 H 0.3822 0.1297 1.2795 0.022 Uiso 1 1 calc R . .
C6 C 0.4326(3) -0.0697(3) 1.2868(2) 0.0187(6) Uani 1 1 d . . .
H6 H 0.4598 -0.1062 1.3580 0.022 Uiso 1 1 calc R . .
C7 C 0.4390(3) -0.1542(3) 1.2303(2) 0.0168(6) Uani 1 1 d . . .
H7 H 0.4709 -0.2490 1.2627 0.020 Uiso 1 1 calc R . .
C8 C 0.3986(3) -0.1023(3) 1.1240(2) 0.0139(5) Uani 1 1 d . . .
C9 C 0.4055(3) -0.1869(3) 1.0623(2) 0.0166(6) Uani 1 1 d . . .
H9 H 0.4405 -0.2823 1.0920 0.020 Uiso 1 1 calc R . .
C10 C 0.3626(3) -0.1330(3) 0.9612(2) 0.0159(6) Uani 1 1 d . . .
H10 H 0.3692 -0.1913 0.9209 0.019 Uiso 1 1 calc R . .
C11 C 0.2446(3) 0.0734(3) 0.8099(2) 0.0137(5) Uani 1 1 d . . .
C12 C 0.2218(3) 0.0435(3) 0.6429(2) 0.0161(6) Uani 1 1 d . . .
C13 C 0.0041(3) 0.0703(3) 0.7153(2) 0.0216(6) Uani 1 1 d . . .
H13A H -0.0643 0.1590 0.7161 0.026 Uiso 1 1 calc R . .
H13B H 0.0537 0.0291 0.7826 0.026 Uiso 1 1 calc R . .
C14 C -0.0598(3) -0.0206(4) 0.7019(3) 0.0279(7) Uani 1 1 d . . .
H14A H -0.1083 0.0195 0.6350 0.042 Uiso 1 1 calc R . .
H14B H -0.1198 -0.0300 0.7578 0.042 Uiso 1 1 calc R . .
H14C H 0.0075 -0.1099 0.7042 0.042 Uiso 1 1 calc R . .
C15 C 0.0279(3) 0.1818(3) 0.5308(2) 0.0238(7) Uani 1 1 d . . .
H15A H -0.0563 0.1748 0.5238 0.029 Uiso 1 1 calc R . .
H15B H 0.0829 0.1543 0.4739 0.029 Uiso 1 1 calc R . .
C16 C 0.0040(3) 0.3267(3) 0.5226(3) 0.0279(7) Uani 1 1 d . . .
H16A H -0.0459 0.3518 0.5813 0.042 Uiso 1 1 calc R . .
H16B H -0.0452 0.3870 0.4578 0.042 Uiso 1 1 calc R . .
H16C H 0.0878 0.3350 0.5234 0.042 Uiso 1 1 calc R . .
C17 C 0.2720(3) 0.5380(3) 0.7873(2) 0.0142(5) Uani 1 1 d . . .
C18 C 0.2773(3) 0.4514(3) 0.7328(2) 0.0147(5) Uani 1 1 d . . .
H18 H 0.2645 0.3708 0.7673 0.018 Uiso 1 1 calc R . .
C19 C 0.3014(3) 0.4801(3) 0.6260(2) 0.0143(5) Uani 1 1 d . . .
C20 C 0.3139(3) 0.3890(3) 0.5686(2) 0.0172(6) Uani 1 1 d . . .
H20 H 0.3046 0.3063 0.6021 0.021 Uiso 1 1 calc R . .
C21 C 0.3390(3) 0.4194(3) 0.4657(2) 0.0189(6) Uani 1 1 d . . .
H21 H 0.3481 0.3573 0.4283 0.023 Uiso 1 1 calc R . .
C22 C 0.3515(3) 0.5432(3) 0.4144(2) 0.0213(6) Uani 1 1 d . . .
H22 H 0.3686 0.5636 0.3428 0.026 Uiso 1 1 calc R . .
C23 C 0.3393(3) 0.6338(3) 0.4671(2) 0.0189(6) Uani 1 1 d . . .
H23 H 0.3468 0.7169 0.4317 0.023 Uiso 1 1 calc R . .
C24 C 0.3156(3) 0.6038(3) 0.5745(2) 0.0143(5) Uani 1 1 d . . .
C25 C 0.3057(3) 0.6939(3) 0.6322(2) 0.0167(6) Uani 1 1 d . . .
H25 H 0.3129 0.7775 0.5982 0.020 Uiso 1 1 calc R . .
C26 C 0.2859(3) 0.6614(3) 0.7359(2) 0.0168(6) Uani 1 1 d . . .
H26 H 0.2813 0.7216 0.7739 0.020 Uiso 1 1 calc R . .
C27 C 0.2459(3) 0.5019(3) 0.9001(2) 0.0142(5) Uani 1 1 d . . .
C28 C 0.2776(3) 0.5313(3) 1.0659(2) 0.0130(5) Uani 1 1 d . . .
C29 C 0.0454(3) 0.6826(3) 1.0215(2) 0.0182(6) Uani 1 1 d . . .
H29A H -0.0366 0.6768 1.0511 0.022 Uiso 1 1 calc R . .
H29B H 0.0561 0.6600 0.9552 0.022 Uiso 1 1 calc R . .
C30 C 0.0371(3) 0.8256(3) 1.0016(3) 0.0241(7) Uani 1 1 d . . .
H30A H 0.0315 0.8462 1.0676 0.036 Uiso 1 1 calc R . .
H30B H -0.0406 0.8895 0.9575 0.036 Uiso 1 1 calc R . .
H30C H 0.1150 0.8334 0.9667 0.036 Uiso 1 1 calc R . .
C31 C 0.1245(3) 0.5560(3) 1.2042(2) 0.0212(6) Uani 1 1 d . . .
H31A H 0.0473 0.6336 1.2143 0.025 Uiso 1 1 calc R . .
H31B H 0.1984 0.5443 1.2468 0.025 Uiso 1 1 calc R . .
C32 C 0.0963(3) 0.4294(4) 1.2395(3) 0.0315(8) Uani 1 1 d . . .
H32A H 0.0219 0.4417 1.1984 0.047 Uiso 1 1 calc R . .
H32B H 0.0757 0.4122 1.3129 0.047 Uiso 1 1 calc R . .
H32C H 0.1730 0.3524 1.2301 0.047 Uiso 1 1 calc R . .
N1 N 0.2733(2) -0.0107(3) 0.74580(19) 0.0155(5) Uani 1 1 d . . .
N2 N 0.0931(2) 0.0910(3) 0.63110(18) 0.0171(5) Uani 1 1 d . . .
N3 N 0.2953(2) 0.5566(2) 0.95843(18) 0.0140(5) Uani 1 1 d . . .
N4 N 0.1567(2) 0.5843(2) 1.09405(18) 0.0158(5) Uani 1 1 d . . .
O1 O 0.16773(19) 0.19099(19) 0.78149(15) 0.0176(4) Uani 1 1 d . . .
O2 O 0.1845(2) 0.4325(2) 0.93825(15) 0.0171(4) Uani 1 1 d . . .
Se1 Se 0.33661(3) 0.04196(3) 0.53856(2) 0.01811(8) Uani 1 1 d . . .
Se2 Se 0.42085(3) 0.43416(3) 1.15616(2) 0.01459(8) Uani 1 1 d . . .
H3N H 0.371(4) 0.557(4) 0.937(3) 0.029(10) Uiso 1 1 d . . .
H1N H 0.344(4) -0.064(4) 0.751(3) 0.024(10) 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
C1 0.0102(12) 0.0136(13) 0.0132(13) -0.0031(10) 0.0014(10) -0.0041(10)
C2 0.0139(13) 0.0126(13) 0.0156(13) -0.0040(11) 0.0016(10) -0.0059(10)
C3 0.0117(13) 0.0131(13) 0.0150(13) -0.0053(10) 0.0024(10) -0.0057(10)
C4 0.0156(14) 0.0152(14) 0.0186(14) -0.0043(11) 0.0014(11) -0.0062(11)
C5 0.0184(14) 0.0214(15) 0.0175(14) -0.0081(12) 0.0001(11) -0.0085(12)
C6 0.0176(14) 0.0226(15) 0.0137(14) -0.0012(11) -0.0012(11) -0.0082(12)
C7 0.0141(13) 0.0158(14) 0.0166(14) -0.0002(11) 0.0005(11) -0.0052(11)
C8 0.0094(12) 0.0142(13) 0.0166(14) -0.0026(11) 0.0028(10) -0.0048(10)
C9 0.0163(14) 0.0122(13) 0.0196(14) -0.0025(11) -0.0004(11) -0.0053(11)
C10 0.0154(14) 0.0135(13) 0.0209(14) -0.0080(11) 0.0025(11) -0.0061(11)
C11 0.0126(13) 0.0152(13) 0.0168(14) -0.0064(11) 0.0031(10) -0.0083(11)
C12 0.0198(14) 0.0148(13) 0.0171(14) -0.0077(11) 0.0016(11) -0.0081(11)
C13 0.0181(15) 0.0307(17) 0.0205(15) -0.0100(13) 0.0052(12) -0.0131(13)
C14 0.0246(17) 0.039(2) 0.0300(18) -0.0135(15) 0.0053(14) -0.0207(15)
C15 0.0207(15) 0.0346(18) 0.0166(15) -0.0080(13) -0.0022(12) -0.0106(13)
C16 0.0223(16) 0.0314(18) 0.0235(17) -0.0027(14) -0.0001(13) -0.0076(14)
C17 0.0121(13) 0.0158(13) 0.0141(13) -0.0042(11) 0.0007(10) -0.0050(11)
C18 0.0135(13) 0.0133(13) 0.0161(14) -0.0029(11) -0.0003(10) -0.0049(10)
C19 0.0112(13) 0.0168(14) 0.0152(13) -0.0060(11) 0.0004(10) -0.0050(11)
C20 0.0159(14) 0.0154(14) 0.0206(15) -0.0057(11) -0.0010(11) -0.0058(11)
C21 0.0177(14) 0.0215(15) 0.0189(15) -0.0100(12) -0.0017(11) -0.0057(12)
C22 0.0205(15) 0.0304(17) 0.0130(14) -0.0063(12) 0.0001(11) -0.0100(13)
C23 0.0177(14) 0.0212(15) 0.0171(14) -0.0032(12) -0.0015(11) -0.0084(12)
C24 0.0116(13) 0.0152(13) 0.0149(13) -0.0032(11) -0.0010(10) -0.0046(10)
C25 0.0173(14) 0.0128(13) 0.0191(14) -0.0013(11) -0.0016(11) -0.0071(11)
C26 0.0156(14) 0.0154(14) 0.0206(14) -0.0067(11) -0.0007(11) -0.0061(11)
C27 0.0124(13) 0.0149(13) 0.0159(13) -0.0067(11) 0.0010(10) -0.0045(10)
C28 0.0138(13) 0.0125(13) 0.0158(13) -0.0057(11) 0.0021(10) -0.0073(10)
C29 0.0111(13) 0.0204(15) 0.0224(15) -0.0088(12) -0.0004(11) -0.0034(11)
C30 0.0203(15) 0.0220(16) 0.0273(17) -0.0033(13) 0.0016(13) -0.0086(13)
C31 0.0153(14) 0.0316(17) 0.0151(14) -0.0102(13) 0.0066(11) -0.0062(12)
C32 0.0269(18) 0.039(2) 0.0224(17) -0.0013(15) 0.0054(14) -0.0122(15)
N1 0.0147(12) 0.0160(12) 0.0152(12) -0.0066(10) 0.0015(9) -0.0042(10)
N2 0.0167(12) 0.0247(13) 0.0136(12) -0.0088(10) 0.0023(9) -0.0100(10)
N3 0.0129(11) 0.0193(12) 0.0133(11) -0.0070(9) 0.0042(9) -0.0089(10)
N4 0.0143(12) 0.0177(12) 0.0171(12) -0.0085(10) 0.0032(9) -0.0062(10)
O1 0.0190(10) 0.0150(10) 0.0175(10) -0.0053(8) -0.0008(8) -0.0046(8)
O2 0.0202(10) 0.0180(10) 0.0176(10) -0.0067(8) 0.0035(8) -0.0116(8)
Se1 0.01968(16) 0.02140(16) 0.01682(15) -0.00902(12) 0.00558(11) -0.01008(12)
Se2 0.01297(14) 0.01734(15) 0.01369(14) -0.00546(11) 0.00134(10) -0.00565(11)

_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
C1 C2 1.376(4) . ?
C1 C10 1.418(4) . ?
C1 C11 1.487(4) . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.420(4) . ?
C3 C4 1.421(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(4) . ?
C9 C10 1.361(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.218(3) . ?
C11 N1 1.398(3) . ?
C12 N2 1.326(4) . ?
C12 N1 1.410(4) . ?
C12 Se1 1.830(3) . ?
C13 N2 1.478(4) . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.471(4) . ?
C15 C16 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.370(4) . ?
C17 C26 1.421(4) . ?
C17 C27 1.495(4) . ?
C18 C19 1.412(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.422(4) . ?
C19 C24 1.425(4) . ?
C20 C21 1.366(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.422(4) . ?
C25 C26 1.364(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O2 1.216(3) . ?
C27 N3 1.394(3) . ?
C28 N4 1.319(3) . ?
C28 N3 1.410(3) . ?
C28 Se2 1.841(3) . ?
C29 N4 1.481(4) . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N4 1.476(4) . ?
C31 C32 1.512(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 H1N 0.77(4) . ?
N3 H3N 0.87(4) . ?

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
C2 C1 C10 119.3(3) . . ?
C2 C1 C11 117.7(2) . . ?
C10 C1 C11 122.8(2) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C8 118.9(2) . . ?
C2 C3 C4 121.6(2) . . ?
C8 C3 C4 119.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.6(3) . . ?
C7 C8 C9 122.6(3) . . ?
C3 C8 C9 118.8(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C1 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C1 C10 H10 119.6 . . ?
O1 C11 N1 121.4(3) . . ?
O1 C11 C1 122.5(2) . . ?
N1 C11 C1 116.1(2) . . ?
N2 C12 N1 116.2(3) . . ?
N2 C12 Se1 126.0(2) . . ?
N1 C12 Se1 117.8(2) . . ?
N2 C13 C14 111.7(2) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 110.2(2) . . ?
N2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
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 . . ?
C18 C17 C26 120.2(3) . . ?
C18 C17 C27 118.4(2) . . ?
C26 C17 C27 121.4(2) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 122.2(3) . . ?
C18 C19 C24 118.8(2) . . ?
C20 C19 C24 119.0(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 121.8(3) . . ?
C23 C24 C19 119.2(3) . . ?
C25 C24 C19 119.1(2) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C17 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C17 C26 H26 119.9 . . ?
O2 C27 N3 122.3(3) . . ?
O2 C27 C17 123.1(2) . . ?
N3 C27 C17 114.6(2) . . ?
N4 C28 N3 116.1(2) . . ?
N4 C28 Se2 124.6(2) . . ?
N3 C28 Se2 119.26(19) . . ?
N4 C29 C30 110.8(2) . . ?
N4 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 110.8(3) . . ?
N4 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 N1 C12 119.8(2) . . ?
C11 N1 H1N 116(3) . . ?
C12 N1 H1N 112(3) . . ?
C12 N2 C15 120.1(2) . . ?
C12 N2 C13 124.9(2) . . ?
C15 N2 C13 114.8(2) . . ?
C27 N3 C28 120.8(2) . . ?
C27 N3 H3N 111(2) . . ?
C28 N3 H3N 117(2) . . ?
C28 N4 C31 121.1(2) . . ?
C28 N4 C29 124.2(2) . . ?
C31 N4 C29 114.5(2) . . ?

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
C10 C1 C2 C3 -2.3(4) . . . . ?
C11 C1 C2 C3 172.8(2) . . . . ?
C1 C2 C3 C8 -0.4(4) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 178.1(3) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C3 -0.8(4) . . . . ?
C6 C7 C8 C9 179.1(3) . . . . ?
C2 C3 C8 C7 -177.6(2) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C2 C3 C8 C9 2.5(4) . . . . ?
C4 C3 C8 C9 -178.7(2) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C3 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C1 -0.9(4) . . . . ?
C2 C1 C10 C9 3.0(4) . . . . ?
C11 C1 C10 C9 -171.8(3) . . . . ?
C2 C1 C11 O1 -16.0(4) . . . . ?
C10 C1 C11 O1 159.0(3) . . . . ?
C2 C1 C11 N1 166.9(2) . . . . ?
C10 C1 C11 N1 -18.2(4) . . . . ?
C26 C17 C18 C19 2.5(4) . . . . ?
C27 C17 C18 C19 179.9(2) . . . . ?
C17 C18 C19 C20 176.8(3) . . . . ?
C17 C18 C19 C24 -2.3(4) . . . . ?
C18 C19 C20 C21 -179.1(3) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 178.4(3) . . . . ?
C22 C23 C24 C19 -1.5(4) . . . . ?
C18 C19 C24 C23 -179.7(3) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C18 C19 C24 C25 0.4(4) . . . . ?
C20 C19 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 C26 -178.4(3) . . . . ?
C19 C24 C25 C26 1.5(4) . . . . ?
C24 C25 C26 C17 -1.4(4) . . . . ?
C18 C17 C26 C25 -0.6(4) . . . . ?
C27 C17 C26 C25 -178.0(3) . . . . ?
C18 C17 C27 O2 -27.6(4) . . . . ?
C26 C17 C27 O2 149.8(3) . . . . ?
C18 C17 C27 N3 153.7(3) . . . . ?
C26 C17 C27 N3 -28.9(4) . . . . ?
O1 C11 N1 C12 5.7(4) . . . . ?
C1 C11 N1 C12 -177.1(2) . . . . ?
N2 C12 N1 C11 -64.5(3) . . . . ?
Se1 C12 N1 C11 115.6(2) . . . . ?
N1 C12 N2 C15 163.1(2) . . . . ?
Se1 C12 N2 C15 -17.1(4) . . . . ?
N1 C12 N2 C13 -10.9(4) . . . . ?
Se1 C12 N2 C13 168.9(2) . . . . ?
C16 C15 N2 C12 -84.8(3) . . . . ?
C16 C15 N2 C13 89.8(3) . . . . ?
C14 C13 N2 C12 -111.9(3) . . . . ?
C14 C13 N2 C15 73.8(3) . . . . ?
O2 C27 N3 C28 1.1(4) . . . . ?
C17 C27 N3 C28 179.8(2) . . . . ?
N4 C28 N3 C27 -67.0(3) . . . . ?
Se2 C28 N3 C27 115.1(2) . . . . ?
N3 C28 N4 C31 175.2(2) . . . . ?
Se2 C28 N4 C31 -7.1(4) . . . . ?
N3 C28 N4 C29 -9.5(4) . . . . ?
Se2 C28 N4 C29 168.3(2) . . . . ?
C32 C31 N4 C28 -88.1(3) . . . . ?
C32 C31 N4 C29 96.2(3) . . . . ?
C30 C29 N4 C28 -84.6(3) . . . . ?
C30 C29 N4 C31 91.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.920
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.090