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#$Date: 2016-03-23 16:57:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179401 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/98/4329811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4329811
loop_
_publ_author_name
'Goutam Mukherjee'
'Puspendra Singh'
'Chandrasekhar Ganguri'
'Sagar Sharma'
'Harkesh B. Singh'
'Nidhi Goel'
'Udai P. Singh'
'Ray J. Butcher'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai, Mumbai-40076
India
;
_publ_contact_author_email       chhbsia@chem.iitb.ac.in
_publ_contact_author_name        'Prof. Harkesh B. Singh'
_publ_section_title
;
 Selenadiazolopyridine: A Synthon for Supramolecular Assembly and
 Complexes with Metallophilic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8128
_journal_page_last               8140
_journal_paper_doi               10.1021/ic3005272
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;
C10 H12 Cu N6 O3 Se2, 2(C5 H3 N3 Se), 2(Cl O4) 
;
_chemical_formula_sum            'C20 H18 Cl2 Cu N12 O11 Se4'
_chemical_formula_weight         1052.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.188(4)
_cell_angle_beta                 96.877(3)
_cell_angle_gamma                106.360(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2674(7)
_cell_length_b                   11.4607(8)
_cell_length_c                   13.3644(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.579
_cell_measurement_theta_min      2.721
_cell_volume                     1603.31(18)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32499
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.465
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_description       prism
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9578
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                6421
_reflns_number_total             9578
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic3005272_si_002_08.cif
_cod_data_source_block           11
_cod_database_code               4329811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.28160(3) 0.56282(3) 0.24932(3) 0.01313(8) Uani 1 1 d .
Se1A Se 0.67130(2) 0.58099(3) 0.48087(2) 0.01520(7) Uani 1 1 d .
Se1B Se 0.12692(3) 0.64410(3) 0.57550(2) 0.01559(7) Uani 1 1 d .
Se1C Se 0.47162(3) 0.79316(3) 0.54280(2) 0.01638(7) Uani 1 1 d .
Se1D Se 0.27534(3) 1.01619(3) 0.58592(2) 0.02075(8) Uani 1 1 d .
Cl1 Cl 0.66458(6) 0.79225(6) 0.15307(5) 0.01599(14) Uani 1 1 d .
Cl2 Cl -0.09106(7) 0.26076(7) 0.07443(6) 0.02324(16) Uani 1 1 d .
O11 O 0.68970(18) 0.76172(19) 0.25144(14) 0.0205(5) Uani 1 1 d .
O12 O 0.53003(17) 0.7743(2) 0.12708(15) 0.0221(5) Uani 1 1 d .
O13 O 0.69907(19) 0.7110(2) 0.07505(15) 0.0258(5) Uani 1 1 d .
O14 O 0.7323(2) 0.9198(2) 0.15801(17) 0.0301(5) Uani 1 1 d .
O21 O -0.0579(2) 0.3090(2) 0.18480(17) 0.0351(6) Uani 1 1 d .
O22 O -0.2156(2) 0.2607(3) 0.03679(19) 0.0427(7) Uani 1 1 d .
O23 O -0.0847(3) 0.1377(2) 0.0511(2) 0.0521(8) Uani 1 1 d .
O24 O -0.0059(2) 0.3385(3) 0.02339(19) 0.0571(9) Uani 1 1 d .
O1W O 0.20426(18) 0.39007(18) 0.25624(17) 0.0191(4) Uani 1 1 d D
H1W1 H 0.233(2) 0.333(2) 0.243(3) 0.029 Uiso 1 1 d D
H1W2 H 0.1279(15) 0.358(3) 0.243(2) 0.029 Uiso 1 1 d D
O2W O 0.2195(2) 0.5373(2) 0.07377(16) 0.0246(5) Uani 1 1 d D
H2W1 H 0.219(3) 0.587(2) 0.036(2) 0.037 Uiso 1 1 d D
H2W2 H 0.167(3) 0.474(2) 0.048(2) 0.037 Uiso 1 1 d D
O3W O 0.36915(19) 0.74003(18) 0.26923(17) 0.0189(4) Uani 1 1 d D
H3W1 H 0.336(3) 0.793(2) 0.273(2) 0.028 Uiso 1 1 d D
H3W2 H 0.421(2) 0.758(3) 0.231(2) 0.028 Uiso 1 1 d D
N1A N 0.4399(2) 0.5215(2) 0.22603(17) 0.0133(5) Uani 1 1 d .
N2A N 0.7146(2) 0.4920(2) 0.37613(18) 0.0161(5) Uani 1 1 d .
N3A N 0.5377(2) 0.5943(2) 0.40122(17) 0.0136(5) Uani 1 1 d .
N1B N 0.1252(2) 0.6030(2) 0.28307(17) 0.0137(5) Uani 1 1 d .
N2B N 0.0114(2) 0.7019(2) 0.51671(18) 0.0171(5) Uani 1 1 d .
N3B N 0.1790(2) 0.5983(2) 0.45711(17) 0.0144(5) Uani 1 1 d .
N1C N 0.6791(2) 0.7842(2) 0.79077(18) 0.0177(5) Uani 1 1 d .
N2C N 0.4493(2) 0.8927(2) 0.65307(19) 0.0192(5) Uani 1 1 d .
N3C N 0.5819(2) 0.7421(2) 0.61698(18) 0.0166(5) Uani 1 1 d .
N1D N 0.2275(2) 0.8995(2) 0.29144(18) 0.0169(5) Uani 1 1 d .
N2D N 0.1692(2) 1.0805(2) 0.5207(2) 0.0239(6) Uani 1 1 d .
N3D N 0.2965(2) 0.9273(2) 0.46923(18) 0.0178(5) Uani 1 1 d .
C1A C 0.4492(3) 0.4645(3) 0.1342(2) 0.0177(6) Uani 1 1 d .
H1AA H 0.3862 0.4581 0.0776 0.021 Uiso 1 1 calc R
C2A C 0.5461(3) 0.4114(3) 0.1127(2) 0.0179(6) Uani 1 1 d .
H2AA H 0.5470 0.3731 0.0438 0.022 Uiso 1 1 calc R
C3A C 0.6374(3) 0.4159(3) 0.1910(2) 0.0180(6) Uani 1 1 d .
H3AA H 0.7015 0.3790 0.1789 0.022 Uiso 1 1 calc R
C4A C 0.6331(2) 0.4780(3) 0.2918(2) 0.0147(6) Uani 1 1 d .
C5A C 0.5344(2) 0.5334(2) 0.3070(2) 0.0117(5) Uani 1 1 d .
C1B C 0.0440(2) 0.6244(3) 0.2149(2) 0.0167(6) Uani 1 1 d .
H1BA H 0.0511 0.6048 0.1442 0.020 Uiso 1 1 calc R
C2B C -0.0532(2) 0.6745(3) 0.2392(2) 0.0182(6) Uani 1 1 d .
H2BA H -0.1097 0.6847 0.1852 0.022 Uiso 1 1 calc R
C3B C -0.0662(2) 0.7079(3) 0.3386(2) 0.0170(6) Uani 1 1 d .
H3BA H -0.1276 0.7464 0.3560 0.020 Uiso 1 1 calc R
C4B C 0.0160(2) 0.6830(3) 0.4162(2) 0.0147(6) Uani 1 1 d .
C5B C 0.1092(2) 0.6267(2) 0.3845(2) 0.0134(6) Uani 1 1 d .
C1C C 0.6892(3) 0.8487(3) 0.8843(2) 0.0211(6) Uani 1 1 d .
H1CA H 0.7466 0.8389 0.9378 0.025 Uiso 1 1 calc R
C2C C 0.6199(3) 0.9326(3) 0.9113(2) 0.0225(7) Uani 1 1 d .
H2CA H 0.6328 0.9768 0.9809 0.027 Uiso 1 1 calc R
C3C C 0.5359(3) 0.9499(3) 0.8385(2) 0.0233(7) Uani 1 1 d .
H3CA H 0.4876 1.0040 0.8558 0.028 Uiso 1 1 calc R
C4C C 0.5228(3) 0.8839(3) 0.7352(2) 0.0162(6) Uani 1 1 d .
C5C C 0.5963(2) 0.8006(3) 0.7144(2) 0.0146(6) Uani 1 1 d .
C1D C 0.1525(3) 0.9246(3) 0.2210(2) 0.0200(6) Uani 1 1 d .
H1DA H 0.1493 0.8882 0.1507 0.024 Uiso 1 1 calc R
C2D C 0.0752(3) 1.0029(3) 0.2424(2) 0.0218(7) Uani 1 1 d .
H2DA H 0.0219 1.0153 0.1873 0.026 Uiso 1 1 calc R
C3D C 0.0778(3) 1.0588(3) 0.3403(2) 0.0217(7) Uani 1 1 d .
H3DA H 0.0291 1.1129 0.3556 0.026 Uiso 1 1 calc R
C4D C 0.1563(3) 1.0340(3) 0.4202(2) 0.0181(6) Uani 1 1 d .
C5D C 0.2284(3) 0.9512(3) 0.3928(2) 0.0157(6) Uani 1 1 d .
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'
Cu Cu 0.3201 1.2651 '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'
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
O3W Cu O1W 169.60(9) . .
O3W Cu N1A 90.87(9) . .
O1W Cu N1A 88.84(9) . .
O3W Cu N1B 89.78(9) . .
O1W Cu N1B 89.80(9) . .
N1A Cu N1B 175.96(9) . .
O3W Cu O2W 93.47(9) . .
O1W Cu O2W 96.93(9) . .
N1A Cu O2W 90.76(8) . .
N1B Cu O2W 93.17(8) . .
N2A Se1A N3A 93.55(10) . .
N2A Se1A N3C 168.75(9) . .
N3A Se1A N3C 76.52(9) . .
N2A Se1A N3B 64.76(9) . 2_666
N3A Se1A N3B 146.39(8) . 2_666
N3C Se1A N3B 126.49(6) . 2_666
N2A Se1A Se1A 111.86(8) . 2_666
N3B Se1A Se1A 103.48(4) 2_666 2_666
Se1A Se1A Se1B 114.928(12) 2_666 2_666
N2B Se1B N3B 94.44(10) . .
N2B Se1B Se1B 75.84(8) . 2_566
N3B Se1B Se1B 74.00(7) . 2_566
N3C Se1C N2C 93.53(11) . .
N3D Se1D N2D 93.97(11) . .
N3D Se1D N2C 75.55(9) . .
N2D Se1D N2C 169.49(10) . .
O14 Cl1 O11 110.18(13) . .
O14 Cl1 O13 110.53(14) . .
O11 Cl1 O13 109.76(13) . .
O14 Cl1 O12 108.82(13) . .
O11 Cl1 O12 108.64(12) . .
O13 Cl1 O12 108.88(12) . .
O23 Cl2 O22 109.45(16) . .
O23 Cl2 O24 109.83(19) . .
O22 Cl2 O24 107.79(17) . .
O23 Cl2 O21 109.37(16) . .
O22 Cl2 O21 110.61(14) . .
O24 Cl2 O21 109.78(15) . .
Cu O1W H1W1 127(2) . .
Cu O1W H1W2 121(2) . .
H1W1 O1W H1W2 105(2) . .
Cu O2W H2W1 133(2) . .
Cu O2W H2W2 113(2) . .
H2W1 O2W H2W2 109(2) . .
Cu O3W H3W1 125(2) . .
Cu O3W H3W2 115(2) . .
H3W1 O3W H3W2 105(2) . .
C1A N1A C5A 116.6(2) . .
C1A N1A Cu 120.54(18) . .
C5A N1A Cu 122.06(17) . .
C4A N2A Se1A 107.83(18) . .
C5A N3A Se1A 106.30(17) . .
C5A N3A Se1C 149.70(17) . .
Se1A N3A Se1C 101.47(9) . .
C1B N1B C5B 116.4(2) . .
C1B N1B Cu 123.41(19) . .
C5B N1B Cu 119.58(17) . .
C4B N2B Se1B 106.63(18) . .
C5B N3B Se1B 106.04(18) . .
C1C N1C C5C 116.7(2) . .
C4C N2C Se1C 107.48(18) . .
C4C N2C Se1D 143.77(19) . .
Se1C N2C Se1D 108.71(10) . .
C5C N3C Se1C 107.11(18) . .
C5C N3C Se1A 143.94(18) . .
Se1C N3C Se1A 108.76(10) . .
C1D N1D C5D 116.5(2) . .
C4D N2D Se1D 106.82(19) . .
C5D N3D Se1D 106.52(18) . .
C5D N3D Se1C 149.81(18) . .
Se1D N3D Se1C 103.67(10) . .
N1A C1A C2A 125.2(3) . .
N1A C1A H1AA 117.4 . .
C2A C1A H1AA 117.4 . .
C3A C2A C1A 119.9(3) . .
C3A C2A H2AA 120.1 . .
C1A C2A H2AA 120.1 . .
C2A C3A C4A 117.3(3) . .
C2A C3A H3AA 121.3 . .
C4A C3A H3AA 121.3 . .
N2A C4A C3A 125.3(2) . .
N2A C4A C5A 115.1(2) . .
C3A C4A C5A 119.6(2) . .
N3A C5A N1A 121.6(2) . .
N3A C5A C4A 117.2(2) . .
N1A C5A C4A 121.2(2) . .
N1B C1B C2B 124.8(3) . .
N1B C1B H1BA 117.6 . .
C2B C1B H1BA 117.6 . .
C3B C2B C1B 120.6(3) . .
C3B C2B H2BA 119.7 . .
C1B C2B H2BA 119.7 . .
C2B C3B C4B 117.4(2) . .
C2B C3B H3BA 121.3 . .
C4B C3B H3BA 121.3 . .
N2B C4B C3B 125.7(2) . .
N2B C4B C5B 115.8(2) . .
C3B C4B C5B 118.5(3) . .
N3B C5B N1B 120.9(2) . .
N3B C5B C4B 117.1(2) . .
N1B C5B C4B 122.0(2) . .
N1C C1C C2C 124.5(3) . .
N1C C1C H1CA 117.7 . .
C2C C1C H1CA 117.7 . .
C3C C2C C1C 120.5(3) . .
C3C C2C H2CA 119.7 . .
C1C C2C H2CA 119.7 . .
C2C C3C C4C 117.3(3) . .
C2C C3C H3CA 121.3 . .
C4C C3C H3CA 121.3 . .
N2C C4C C3C 126.0(3) . .
N2C C4C C5C 115.4(3) . .
C3C C4C C5C 118.6(3) . .
N3C C5C N1C 121.2(2) . .
N3C C5C C4C 116.5(2) . .
N1C C5C C4C 122.3(3) . .
N1D C1D C2D 124.8(3) . .
N1D C1D H1DA 117.6 . .
C2D C1D H1DA 117.6 . .
C3D C2D C1D 120.1(3) . .
C3D C2D H2DA 119.9 . .
C1D C2D H2DA 119.9 . .
C2D C3D C4D 117.7(3) . .
C2D C3D H3DA 121.2 . .
C4D C3D H3DA 121.2 . .
N2D C4D C3D 125.5(3) . .
N2D C4D C5D 115.6(3) . .
C3D C4D C5D 119.0(3) . .
N3D C5D N1D 121.0(2) . .
N3D C5D C4D 117.1(3) . .
N1D C5D C4D 121.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O3W 1.946(2) .
Cu O1W 1.949(2) .
Cu N1A 2.015(2) .
Cu N1B 2.023(2) .
Cu O2W 2.308(2) .
Se1A N2A 1.782(2) .
Se1A N3A 1.796(2) .
Se1A N3C 2.834(2) .
Se1A N3B 3.159(2) 2_666
Se1A Se1A 3.9218(6) 2_666
Se1A Se1B 3.9265(4) 2_666
Se1B N2B 1.781(2) .
Se1B N3B 1.796(2) .
Se1B Se1B 3.7550(6) 2_566
Se1B Se1C 3.8892(5) .
Se1C N3C 1.786(2) .
Se1C N2C 1.786(2) .
Se1C N3D 3.000(2) .
Se1C N3A 3.016(2) .
Se1C Se1D 3.8546(5) 2_676
Se1D N3D 1.786(2) .
Se1D N2D 1.791(2) .
Se1D N2C 2.871(2) .
Se1D O11 2.938(2) 2_676
Cl1 O14 1.432(2) .
Cl1 O11 1.435(2) .
Cl1 O13 1.436(2) .
Cl1 O12 1.4610(19) .
Cl2 O23 1.413(3) .
Cl2 O22 1.433(2) .
Cl2 O24 1.439(3) .
Cl2 O21 1.444(2) .
O1W H1W1 0.808(17) .
O1W H1W2 0.819(16) .
O2W H2W1 0.826(17) .
O2W H2W2 0.784(17) .
O3W H3W1 0.798(17) .
O3W H3W2 0.828(16) .
N1A C1A 1.316(3) .
N1A C5A 1.383(3) .
N2A C4A 1.321(3) .
N3A C5A 1.319(3) .
N1B C1B 1.317(3) .
N1B C5B 1.379(3) .
N2B C4B 1.332(4) .
N3B C5B 1.318(3) .
N1C C1C 1.309(4) .
N1C C5C 1.373(4) .
N2C C4C 1.330(4) .
N3C C5C 1.324(4) .
N1D C1D 1.313(4) .
N1D C5D 1.377(4) .
N2D C4D 1.328(4) .
N3D C5D 1.318(4) .
C1A C2A 1.426(4) .
C1A H1AA 0.9500 .
C2A C3A 1.360(4) .
C2A H2AA 0.9500 .
C3A C4A 1.420(4) .
C3A H3AA 0.9500 .
C4A C5A 1.444(4) .
C1B C2B 1.417(4) .
C1B H1BA 0.9500 .
C2B C3B 1.353(4) .
C2B H2BA 0.9500 .
C3B C4B 1.428(4) .
C3B H3BA 0.9500 .
C4B C5B 1.446(4) .
C1C C2C 1.426(4) .
C1C H1CA 0.9500 .
C2C C3C 1.355(4) .
C2C H2CA 0.9500 .
C3C C4C 1.421(4) .
C3C H3CA 0.9500 .
C4C C5C 1.442(4) .
C1D C2D 1.434(4) .
C1D H1DA 0.9500 .
C2D C3D 1.344(4) .
C2D H2DA 0.9500 .
C3D C4D 1.423(4) .
C3D H3DA 0.9500 .
C4D C5D 1.442(4) .
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
O1W H1W1 N1C 0.808(17) 1.908(17) 2.710(3) 172(3) 2_666
O1W H1W2 O21 0.819(16) 2.023(18) 2.822(3) 165(3) .
O2W H2W1 O22 0.826(17) 2.149(18) 2.966(4) 170(3) 2_565
O2W H2W2 O24 0.784(17) 2.06(2) 2.807(3) 158(4) .
O3W H3W1 N1D 0.798(17) 1.959(17) 2.746(3) 169(3) .
O3W H3W2 O12 0.828(16) 1.961(17) 2.781(3) 171(3) .
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_4
N2B Se1B Se1C N3C 173.07(11) . .
N3B Se1B Se1C N3C -108.22(12) . .
Se1B Se1B Se1C N3C -92.40(8) 2_566 .
N2B Se1B Se1C N2C 85.78(12) . .
N3B Se1B Se1C N2C 164.49(11) . .
Se1B Se1B Se1C N2C -179.68(8) 2_566 .
N2B Se1B Se1C N3D 9.14(10) . .
N3B Se1B Se1C N3D 87.86(10) . .
Se1B Se1B Se1C N3D 103.68(5) 2_566 .
N2B Se1B Se1C N3A -110.48(10) . .
N3B Se1B Se1C N3A -31.76(10) . .
Se1B Se1B Se1C N3A -15.94(5) 2_566 .
N2B Se1B Se1C Se1D -17.01(9) . 2_676
N3B Se1B Se1C Se1D 61.71(9) . 2_676
Se1B Se1B Se1C Se1D 77.53(3) 2_566 2_676
O3W Cu N1A C1A -111.2(2) . .
O1W Cu N1A C1A 79.2(2) . .
O2W Cu N1A C1A -17.7(2) . .
O3W Cu N1A C5A 79.1(2) . .
O1W Cu N1A C5A -90.5(2) . .
O2W Cu N1A C5A 172.5(2) . .
N3A Se1A N2A C4A 0.4(2) . .
N3C Se1A N2A C4A -27.2(6) . .
N3B Se1A N2A C4A 153.7(2) 2_666 .
Se1A Se1A N2A C4A 58.7(2) 2_666 .
Se1B Se1A N2A C4A 161.7(3) 2_666 .
N2A Se1A N3A C5A 0.55(19) . .
N3C Se1A N3A C5A 175.21(19) . .
N3B Se1A N3A C5A -46.7(2) 2_666 .
Se1A Se1A N3A C5A -112.85(18) 2_666 .
Se1B Se1A N3A C5A -14.7(2) 2_666 .
N2A Se1A N3A Se1C -167.20(9) . .
N3C Se1A N3A Se1C 7.46(6) . .
N3B Se1A N3A Se1C 145.54(10) 2_666 .
Se1A Se1A N3A Se1C 79.40(7) 2_666 .
Se1B Se1A N3A Se1C 177.599(14) 2_666 .
N3C Se1C N3A C5A -168.4(4) . .
N2C Se1C N3A C5A 172.8(4) . .
N3D Se1C N3A C5A 9.7(4) . .
Se1D Se1C N3A C5A -70.6(3) 2_676 .
Se1B Se1C N3A C5A 82.4(3) . .
N3C Se1C N3A Se1A -12.18(10) . .
N2C Se1C N3A Se1A -31.0(4) . .
N3D Se1C N3A Se1A 165.90(8) . .
Se1D Se1C N3A Se1A 85.63(8) 2_676 .
Se1B Se1C N3A Se1A -121.41(7) . .
O3W Cu N1B C1B 83.1(2) . .
O1W Cu N1B C1B -107.3(2) . .
O2W Cu N1B C1B -10.3(2) . .
O3W Cu N1B C5B -87.5(2) . .
O1W Cu N1B C5B 82.1(2) . .
O2W Cu N1B C5B 179.06(19) . .
N3B Se1B N2B C4B 0.96(19) . .
Se1B Se1B N2B C4B -71.29(17) 2_566 .
Se1C Se1B N2B C4B 58.69(19) . .
N2B Se1B N3B C5B -0.58(19) . .
Se1B Se1B N3B C5B 73.30(17) 2_566 .
Se1C Se1B N3B C5B -118.91(19) . .
N3C Se1C N2C C4C 0.6(2) . .
N3D Se1C N2C C4C -176.4(2) . .
N3A Se1C N2C C4C 18.4(5) . .
Se1D Se1C N2C C4C -94.01(19) 2_676 .
Se1B Se1C N2C C4C 113.33(19) . .
N3C Se1C N2C Se1D 178.89(10) . .
N3D Se1C N2C Se1D 1.91(7) . .
N3A Se1C N2C Se1D -163.3(3) . .
Se1D Se1C N2C Se1D 84.29(8) 2_676 .
Se1B Se1C N2C Se1D -68.37(7) . .
N3D Se1D N2C C4C 174.1(3) . .
N2D Se1D N2C C4C 170.0(5) . .
O11 Se1D N2C C4C 17.5(3) 2_676 .
N3D Se1D N2C Se1C -3.15(11) . .
N2D Se1D N2C Se1C -7.3(6) . .
O11 Se1D N2C Se1C -159.76(9) 2_676 .
N2C Se1C N3C C5C -0.83(19) . .
N3D Se1C N3C C5C 10.5(5) . .
N3A Se1C N3C C5C -175.8(2) . .
Se1D Se1C N3C C5C 108.95(17) 2_676 .
Se1B Se1C N3C C5C -75.51(18) . .
N2C Se1C N3C Se1A -177.04(10) . .
N3D Se1C N3C Se1A -165.7(3) . .
N3A Se1C N3C Se1A 7.96(7) . .
Se1D Se1C N3C Se1A -67.26(8) 2_676 .
Se1B Se1C N3C Se1A 108.28(7) . .
N2A Se1A N3C C5C -158.5(4) . .
N3A Se1A N3C C5C 173.1(3) . .
N3B Se1A N3C C5C 20.4(3) 2_666 .
Se1A Se1A N3C C5C 111.1(3) 2_666 .
Se1B Se1A N3C C5C 9.4(4) 2_666 .
N2A Se1A N3C Se1C 15.4(5) . .
N3A Se1A N3C Se1C -13.11(11) . .
N3B Se1A N3C Se1C -165.73(8) 2_666 .
Se1A Se1A N3C Se1C -75.10(9) 2_666 .
Se1B Se1A N3C Se1C -176.71(2) 2_666 .
N3D Se1D N2D C4D 0.0(2) . .
N2C Se1D N2D C4D 4.0(7) . .
O11 Se1D N2D C4D 157.6(2) 2_676 .
N2D Se1D N3D C5D 0.9(2) . .
N2C Se1D N3D C5D -178.3(2) . .
O11 Se1D N3D C5D -77.4(3) 2_676 .
N2D Se1D N3D Se1C -178.92(10) . .
N2C Se1D N3D Se1C 1.83(7) . .
O11 Se1D N3D Se1C 102.8(2) 2_676 .
N3C Se1C N3D C5D 165.4(4) . .
N2C Se1C N3D C5D 177.3(4) . .
N3A Se1C N3D C5D -7.4(4) . .
Se1D Se1C N3D C5D 66.5(4) 2_676 .
Se1B Se1C N3D C5D -102.3(4) . .
N3C Se1C N3D Se1D -14.9(4) . .
N2C Se1C N3D Se1D -3.00(11) . .
N3A Se1C N3D Se1D 172.28(8) . .
Se1D Se1C N3D Se1D -113.86(9) 2_676 .
Se1B Se1C N3D Se1D 77.42(9) . .
C5A N1A C1A C2A 1.9(4) . .
Cu N1A C1A C2A -168.4(2) . .
N1A C1A C2A C3A 1.2(5) . .
C1A C2A C3A C4A -1.9(4) . .
Se1A N2A C4A C3A 177.8(2) . .
Se1A N2A C4A C5A -1.3(3) . .
C2A C3A C4A N2A -179.4(3) . .
C2A C3A C4A C5A -0.3(4) . .
Se1A N3A C5A N1A 177.9(2) . .
Se1C N3A C5A N1A -26.4(5) . .
Se1A N3A C5A C4A -1.4(3) . .
Se1C N3A C5A C4A 154.2(2) . .
C1A N1A C5A N3A 176.6(2) . .
Cu N1A C5A N3A -13.3(4) . .
C1A N1A C5A C4A -4.1(4) . .
Cu N1A C5A C4A 166.00(19) . .
N2A C4A C5A N3A 1.9(4) . .
C3A C4A C5A N3A -177.3(2) . .
N2A C4A C5A N1A -177.4(2) . .
C3A C4A C5A N1A 3.4(4) . .
C5B N1B C1B C2B 3.0(4) . .
Cu N1B C1B C2B -167.9(2) . .
N1B C1B C2B C3B 2.0(4) . .
C1B C2B C3B C4B -4.0(4) . .
Se1B N2B C4B C3B 175.7(2) . .
Se1B N2B C4B C5B -1.1(3) . .
C2B C3B C4B N2B -175.3(3) . .
C2B C3B C4B C5B 1.3(4) . .
Se1B N3B C5B N1B -179.9(2) . .
Se1B N3B C5B C4B 0.1(3) . .
C1B N1B C5B N3B 174.3(2) . .
Cu N1B C5B N3B -14.5(3) . .
C1B N1B C5B C4B -5.7(4) . .
Cu N1B C5B C4B 165.6(2) . .
N2B C4B C5B N3B 0.7(4) . .
C3B C4B C5B N3B -176.3(2) . .
N2B C4B C5B N1B -179.3(2) . .
C3B C4B C5B N1B 3.7(4) . .
C5C N1C C1C C2C 0.5(4) . .
N1C C1C C2C C3C 0.5(5) . .
C1C C2C C3C C4C -1.6(4) . .
Se1C N2C C4C C3C 178.6(2) . .
Se1D N2C C4C C3C 1.3(5) . .
Se1C N2C C4C C5C -0.2(3) . .
Se1D N2C C4C C5C -177.5(2) . .
C2C C3C C4C N2C -177.1(3) . .
C2C C3C C4C C5C 1.7(4) . .
Se1C N3C C5C N1C -177.8(2) . .
Se1A N3C C5C N1C -3.9(5) . .
Se1C N3C C5C C4C 0.9(3) . .
Se1A N3C C5C C4C 174.8(2) . .
C1C N1C C5C N3C 178.2(3) . .
C1C N1C C5C C4C -0.4(4) . .
N2C C4C C5C N3C -0.5(4) . .
C3C C4C C5C N3C -179.3(3) . .
N2C C4C C5C N1C 178.2(2) . .
C3C C4C C5C N1C -0.7(4) . .
C5D N1D C1D C2D 1.3(4) . .
N1D C1D C2D C3D 1.3(5) . .
C1D C2D C3D C4D -1.9(4) . .
Se1D N2D C4D C3D 178.6(2) . .
Se1D N2D C4D C5D -0.9(3) . .
C2D C3D C4D N2D -179.4(3) . .
C2D C3D C4D C5D 0.0(4) . .
Se1D N3D C5D N1D 177.9(2) . .
Se1C N3D C5D N1D -2.4(5) . .
Se1D N3D C5D C4D -1.6(3) . .
Se1C N3D C5D C4D 178.1(2) . .
C1D N1D C5D N3D 177.1(3) . .
C1D N1D C5D C4D -3.3(4) . .
N2D C4D C5D N3D 1.8(4) . .
C3D C4D C5D N3D -177.7(3) . .
N2D C4D C5D N1D -177.8(3) . .
C3D C4D C5D N1D 2.7(4) . .
