#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059435.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_7059435
loop_
_publ_author_name
'Lunardi, Andressa'
'Nunes Cechin, Camila'
'Lang, Ernesto Schulz'
'Cargnelutti, Roberta'
'Ramirez Pineda, Nahum'
'Piquini, Paulo Cesar'
'Burrow, Robert Alan'
'Santos dos Santos, Sailer'
'Bortolotto, Tanize'
'Tirloni, Bárbara'
_publ_section_title
;
 Organically templated zinc selenite compounds: synthesis, structural
 chemistry and DFT calculations
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6699
_journal_page_last               6703
_journal_paper_doi               10.1039/D0NJ00343C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H32 N8 O12 Se4 Zn4, 11(H2O)'
_chemical_formula_sum            'C40 H54 N8 O23 Se4 Zn4'
_chemical_formula_weight         1592.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-11 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.648(2)
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                107.393(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6069(6)
_cell_length_b                   12.3824(8)
_cell_length_c                   12.6845(8)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.39
_cell_volume                     1311.77(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    4.671
_exptl_absorpt_correction_T_max  0.862220
_exptl_absorpt_correction_T_min  0.699571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5768
_reflns_number_total             8071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00343c24.cif
_cod_data_source_block           btal51_s_0m_4_a_referee
_cod_depositor_comments
;Adding full bibliography for 7059435--7059436.cif.

 Adding full bibliography for 7059435--7059436.cif.
;
_cod_database_code               7059435
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.850
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.58907(4) 0.81056(2) 0.29788(3) 0.02229(7) Uani 1 1 d . . . . .
O1 O 0.6426(2) 0.69594(16) 0.32375(16) 0.0161(4) Uani 1 1 d . . . . .
Zn1 Zn 0.51987(4) 0.53363(3) 0.21585(2) 0.01140(7) Uani 1 1 d . . . . .
Zn2 Zn 0.52218(4) 0.71236(3) 0.03061(3) 0.01268(7) Uani 1 1 d . . . . .
Se2 Se 0.73791(3) 0.53478(2) 0.04696(2) 0.01059(6) Uani 1 1 d . . . . .
O2 O 0.7255(4) 0.9253(2) 0.4076(2) 0.0607(10) Uani 1 1 d . . . . .
O3 O 0.6430(2) 0.83453(16) 0.18585(16) 0.0172(4) Uani 1 1 d . . . . .
N1 N 0.5836(3) 0.43861(18) 0.33347(18) 0.0120(5) Uani 1 1 d . . . . .
N2 N 0.3123(3) 0.46759(19) 0.25698(18) 0.0142(5) Uani 1 1 d . . . . .
N3 N 0.5698(3) 0.80713(18) -0.08363(19) 0.0132(5) Uani 1 1 d . . . . .
N4 N 0.3278(3) 0.77264(19) -0.0153(2) 0.0146(5) Uani 1 1 d . . . . .
O4 O 0.6579(2) 0.48465(16) 0.13874(16) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.7245(4) 0.4319(2) 0.3723(2) 0.0164(6) Uani 1 1 d . . . . .
H1 H 0.7991 0.4651 0.3405 0.020 Uiso 1 1 calc R U . . .
C2 C 0.7675(4) 0.3787(2) 0.4568(2) 0.0171(6) Uani 1 1 d . . . . .
H2 H 0.8695 0.3760 0.4829 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6578(4) 0.3295(2) 0.5025(2) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.6830 0.2913 0.5598 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5113(4) 0.3369(2) 0.4634(2) 0.0181(6) Uani 1 1 d . . . . .
H4 H 0.4352 0.3049 0.4946 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4769(3) 0.3913(2) 0.3784(2) 0.0136(6) Uani 1 1 d . . . . .
O5 O 0.6062(2) 0.42303(15) -0.07871(15) 0.0120(4) Uani 1 1 d . . . . .
C6 C 0.3231(3) 0.4023(2) 0.3311(2) 0.0134(6) Uani 1 1 d . . . . .
O6 O 0.6959(2) 0.65149(15) 0.02511(17) 0.0166(4) Uani 1 1 d . . . . .
C7 C 0.1958(4) 0.3484(2) 0.3592(2) 0.0181(6) Uani 1 1 d . . . . .
H7 H 0.2046 0.3011 0.4100 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0565(4) 0.3638(3) 0.3128(2) 0.0210(7) Uani 1 1 d . . . . .
H8 H -0.0322 0.3257 0.3299 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0472(4) 0.4356(3) 0.2410(2) 0.0201(6) Uani 1 1 d . . . . .
H9 H -0.0461 0.4502 0.2103 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1789(4) 0.4856(3) 0.2154(2) 0.0192(6) Uani 1 1 d . . . . .
H10 H 0.1736 0.5347 0.1662 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6914(3) 0.8185(2) -0.1179(2) 0.0164(6) Uani 1 1 d . . . . .
H11 H 0.7634 0.7833 -0.0872 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7164(4) 0.8792(2) -0.1961(2) 0.0176(6) Uani 1 1 d . . . . .
H12 H 0.8046 0.8864 -0.2177 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6109(4) 0.9289(2) -0.2422(2) 0.0210(7) Uani 1 1 d . . . . .
H13 H 0.6237 0.9693 -0.2975 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4852(4) 0.9187(2) -0.2061(2) 0.0193(6) Uani 1 1 d . . . . .
H14 H 0.4119 0.9532 -0.2359 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4680(3) 0.8579(2) -0.1267(2) 0.0137(6) Uani 1 1 d . . . . .
C16 C 0.3397(3) 0.8458(2) -0.0822(2) 0.0137(6) Uani 1 1 d . . . . .
C17 C 0.2396(4) 0.9071(2) -0.1045(2) 0.0181(6) Uani 1 1 d . . . . .
H17 H 0.2495 0.9581 -0.1516 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1256(4) 0.8929(2) -0.0572(2) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.0564 0.9342 -0.0714 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1128(4) 0.8180(2) 0.0110(2) 0.0201(6) Uani 1 1 d . . . . .
H19 H 0.0346 0.8064 0.0438 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2172(3) 0.7601(2) 0.0302(2) 0.0170(6) Uani 1 1 d . . . . .
H20 H 0.2096 0.7093 0.0777 0.020 Uiso 1 1 calc R U . . .
O1W O 1.1002(4) 0.7475(3) 0.2582(3) 0.0605(9) Uani 1 1 d G . . . .
H1WA H 1.1651 0.8023 0.3184 0.091 Uiso 1 1 d G U . . .
H1WB H 1.0626 0.7825 0.2133 0.091 Uiso 1 1 d G U . . .
O2W O 0.9473(3) 0.7034(2) 0.4113(3) 0.0426(7) Uani 1 1 d G . . . .
H2WA H 0.9814 0.7259 0.3621 0.064 Uiso 1 1 d G U . . .
H2WB H 0.9859 0.7645 0.4684 0.064 Uiso 1 1 d G U . . .
O3W O 0.6470(5) 1.0703(3) 0.5504(3) 0.0771(12) Uani 1 1 d G . . . .
H3WA H 0.5493 1.0324 0.5244 0.116 Uiso 1 1 d G U . . .
H3WB H 0.6801 1.0297 0.5107 0.116 Uiso 1 1 d G U . . .
O4W O 1.0426(3) 1.0955(2) 0.7994(2) 0.0313(6) Uani 1 1 d G . . . .
H4WA H 1.0050 1.0362 0.7406 0.047 Uiso 1 1 d G U . . .
H4WB H 1.1373 1.1276 0.8080 0.047 Uiso 1 1 d G U . . .
O5W O 1.1159(7) 0.8645(4) 0.6067(4) 0.0356(13) Uani 0.5 1 d G . P A 1
H5WA H 1.1778 0.9315 0.6121 0.053 Uiso 0.5 1 d G U P A 1
H5WB H 1.0437 0.8781 0.6241 0.053 Uiso 0.5 1 d G U P A 1
O6W O 0.8618(7) 0.9102(4) 0.6119(4) 0.0383(14) Uani 0.5 1 d G . P B 1
H6WA H 0.7852 0.8700 0.5495 0.057 Uiso 0.5 1 d G U P B 1
H6WB H 0.9354 0.9426 0.5916 0.057 Uiso 0.5 1 d G U P B 1
O7W O 0.9918(9) 0.9198(5) 0.5903(5) 0.0502(18) Uani 0.5 1 d G . P C 2
H7WA H 1.0579 0.9524 0.5636 0.075 Uiso 0.5 1 d G U P C 2
H7WB H 0.9060 0.9186 0.5466 0.075 Uiso 0.5 1 d G U P C 2
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O2 Se1 O3 101.88(13) . . ?
O2 Se1 O1 102.46(13) . . ?
O3 Se1 O1 103.46(10) . . ?
Se1 O1 Zn1 120.19(10) . . ?
O1 Zn1 O4 108.26(8) . . ?
O1 Zn1 O5 98.18(7) . 2_665 ?
O4 Zn1 O5 95.85(8) . 2_665 ?
O1 Zn1 N1 97.94(8) . . ?
O4 Zn1 N1 87.51(9) . . ?
O5 Zn1 N1 161.57(8) 2_665 . ?
O1 Zn1 N2 105.58(8) . . ?
O4 Zn1 N2 144.11(8) . . ?
O5 Zn1 N2 90.80(8) 2_665 . ?
N1 Zn1 N2 76.29(9) . . ?
O3 Zn2 O6 96.91(8) . . ?
O3 Zn2 O5 99.40(8) . 2_665 ?
O6 Zn2 O5 97.38(8) . 2_665 ?
O3 Zn2 N3 103.12(8) . . ?
O6 Zn2 N3 89.51(9) . . ?
O5 Zn2 N3 155.47(8) 2_665 . ?
O3 Zn2 N4 95.50(8) . . ?
O6 Zn2 N4 163.46(9) . . ?
O5 Zn2 N4 91.32(9) 2_665 . ?
N3 Zn2 N4 77.03(10) . . ?
O6 Se2 O4 109.13(10) . . ?
O6 Se2 O5 102.20(9) . . ?
O4 Se2 O5 97.65(9) . . ?
Se1 O3 Zn2 118.30(10) . . ?
C1 N1 C5 118.7(2) . . ?
C1 N1 Zn1 124.3(2) . . ?
C5 N1 Zn1 116.74(19) . . ?
C10 N2 C6 118.9(3) . . ?
C10 N2 Zn1 125.9(2) . . ?
C6 N2 Zn1 115.16(19) . . ?
C11 N3 C15 118.6(3) . . ?
C11 N3 Zn2 124.5(2) . . ?
C15 N3 Zn2 116.90(19) . . ?
C20 N4 C16 118.6(3) . . ?
C20 N4 Zn2 126.3(2) . . ?
C16 N4 Zn2 114.08(19) . . ?
Se2 O4 Zn1 133.12(11) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.6(2) . . ?
C4 C5 C6 122.8(3) . . ?
Se2 O5 Zn1 119.35(10) . 2_665 ?
Se2 O5 Zn2 107.38(9) . 2_665 ?
Zn1 O5 Zn2 116.25(9) 2_665 2_665 ?
N2 C6 C7 121.2(3) . . ?
N2 C6 C5 115.9(3) . . ?
C7 C6 C5 122.8(3) . . ?
Se2 O6 Zn2 136.25(12) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 122.8(3) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C15 C14 121.5(3) . . ?
N3 C15 C16 115.9(3) . . ?
C14 C15 C16 122.6(3) . . ?
N4 C16 C17 121.5(3) . . ?
N4 C16 C15 115.5(2) . . ?
C17 C16 C15 123.0(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 122.8(3) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H6WA O6W H6WB 104.5 . . ?
H7WA O7W H7WB 104.5 . . ?
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
Se1 O2 1.657(2) . ?
Se1 O3 1.696(2) . ?
Se1 O1 1.701(2) . ?
O1 Zn1 1.9779(17) . ?
Zn1 O4 2.028(2) . ?
Zn1 O5 2.0653(19) 2_665 ?
Zn1 N1 2.126(2) . ?
Zn1 N2 2.172(2) . ?
Zn2 O3 2.0017(17) . ?
Zn2 O6 2.039(2) . ?
Zn2 O5 2.072(2) 2_665 ?
Zn2 N3 2.094(2) . ?
Zn2 N4 2.175(2) . ?
Se2 O6 1.6610(19) . ?
Se2 O4 1.687(2) . ?
Se2 O5 1.7316(16) . ?
N1 C1 1.330(4) . ?
N1 C5 1.352(4) . ?
N2 C10 1.336(4) . ?
N2 C6 1.349(4) . ?
N3 C11 1.341(4) . ?
N3 C15 1.352(4) . ?
N4 C20 1.336(4) . ?
N4 C16 1.355(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.478(4) . ?
O5 Zn1 2.0652(19) 2_665 ?
O5 Zn2 2.072(2) 2_665 ?
C6 C7 1.388(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.481(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8400 . ?
O2W H2WA 0.8400 . ?
O2W H2WB 0.8400 . ?
O3W H3WA 0.8400 . ?
O3W H3WB 0.8401 . ?
O4W H4WA 0.8399 . ?
O4W H4WB 0.8400 . ?
O5W H5WA 0.8400 . ?
O5W H5WB 0.8400 . ?
O6W H6WA 0.8400 . ?
O6W H6WB 0.8400 . ?
O7W H7WA 0.8401 . ?
O7W H7WB 0.8400 . ?
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 H1WA O3W 0.84 2.02 2.843(4) 168.5 2_776
O1W H1WB O4W 0.84 2.06 2.778(4) 143.4 2_776
O2W H2WA O1W 0.84 1.99 2.798(5) 162.0 .
O2W H2WB O5W 0.84 1.77 2.570(5) 157.8 .
O3W H3WB O2 0.84 1.90 2.737(5) 172.1 .
O3W H3WA O3W 0.84 1.77 2.596(8) 167.1 2_676
O4W H4WB O3 0.84 1.99 2.819(3) 166.8 2_776
O4W H4WA O6W 0.84 1.85 2.662(5) 161.3 .
O5W H5WA O2 0.84 1.84 2.664(6) 166.2 2_776
O5W H5WB O6W 0.84 1.87 2.682(9) 160.8 .
O6W H6WA O2 0.84 2.03 2.603(6) 125.1 .
O7W H7WA O2 0.84 2.05 2.808(8) 149.0 2_776
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
O2 Se1 O1 Zn1 -179.02(15) . . . . ?
O3 Se1 O1 Zn1 -73.37(14) . . . . ?
O2 Se1 O3 Zn2 175.85(16) . . . . ?
O1 Se1 O3 Zn2 69.77(13) . . . . ?
O6 Se2 O4 Zn1 3.25(17) . . . . ?
O5 Se2 O4 Zn1 -102.55(14) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
Zn1 N1 C1 C2 173.84(18) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Zn1 N1 C5 C4 -174.17(18) . . . . ?
C1 N1 C5 C6 180.0(2) . . . . ?
Zn1 N1 C5 C6 5.6(3) . . . . ?
C3 C4 C5 N1 -0.7(4) . . . . ?
C3 C4 C5 C6 179.5(2) . . . . ?
O6 Se2 O5 Zn1 10.44(14) . . . 2_665 ?
O4 Se2 O5 Zn1 121.99(12) . . . 2_665 ?
O6 Se2 O5 Zn2 -124.60(10) . . . 2_665 ?
O4 Se2 O5 Zn2 -13.05(11) . . . 2_665 ?
C10 N2 C6 C7 3.7(3) . . . . ?
Zn1 N2 C6 C7 -175.91(18) . . . . ?
C10 N2 C6 C5 -176.9(2) . . . . ?
Zn1 N2 C6 C5 3.5(3) . . . . ?
N1 C5 C6 N2 -6.0(3) . . . . ?
C4 C5 C6 N2 173.8(2) . . . . ?
N1 C5 C6 C7 173.4(2) . . . . ?
C4 C5 C6 C7 -6.9(4) . . . . ?
O4 Se2 O6 Zn2 -26.41(18) . . . . ?
O5 Se2 O6 Zn2 76.24(16) . . . . ?
N2 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C6 C7 C8 C9 -1.6(4) . . . . ?
C7 C8 C9 C10 2.4(4) . . . . ?
C6 N2 C10 C9 -2.9(4) . . . . ?
Zn1 N2 C10 C9 176.70(19) . . . . ?
C8 C9 C10 N2 -0.1(4) . . . . ?
C15 N3 C11 C12 -0.5(3) . . . . ?
Zn2 N3 C11 C12 178.14(18) . . . . ?
N3 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C14 1.5(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C11 N3 C15 C14 1.2(3) . . . . ?
Zn2 N3 C15 C14 -177.54(18) . . . . ?
C11 N3 C15 C16 -177.9(2) . . . . ?
Zn2 N3 C15 C16 3.4(3) . . . . ?
C13 C14 C15 N3 -0.5(4) . . . . ?
C13 C14 C15 C16 178.5(2) . . . . ?
C20 N4 C16 C17 -0.2(3) . . . . ?
Zn2 N4 C16 C17 -169.80(18) . . . . ?
C20 N4 C16 C15 178.3(2) . . . . ?
Zn2 N4 C16 C15 8.7(3) . . . . ?
N3 C15 C16 N4 -8.2(3) . . . . ?
C14 C15 C16 N4 172.8(2) . . . . ?
N3 C15 C16 C17 170.3(2) . . . . ?
C14 C15 C16 C17 -8.8(4) . . . . ?
N4 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C18 -178.4(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C16 N4 C20 C19 0.6(4) . . . . ?
Zn2 N4 C20 C19 168.79(19) . . . . ?
C18 C19 C20 N4 -0.8(4) . . . . ?
