#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059436.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_7059436
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         'C48 H32 N8 O12 Se4 Zn4, 9(H2O)'
_chemical_formula_sum            'C48 H50 N8 O21 Se4 Zn4'
_chemical_formula_weight         1652.28
_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                102.147(2)
_cell_angle_beta                 103.589(2)
_cell_angle_gamma                91.969(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4181(5)
_cell_length_b                   13.0306(7)
_cell_length_c                   13.7010(8)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.48
_cell_volume                     1422.56(14)
_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 3.2i)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0754
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.634
_diffrn_reflns_theta_min         2.485
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    4.309
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6637
_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            colourless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0462
_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)+(0.0270P)²+0.9821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5123
_reflns_number_total             8744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00343c24.cif
_cod_data_source_block           barbara_a_referee
_cod_depositor_comments
;Adding full bibliography for 7059435--7059436.cif.

 Adding full bibliography for 7059435--7059436.cif.
;
_cod_database_code               7059436
_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   0.594
_shelx_estimated_absorpt_t_max   0.791
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 0.36805(4) 0.22094(3) 0.23252(3) 0.03910(10) Uani 1 1 d . . . . .
Se2 Se 0.26889(4) 0.55679(3) 0.47150(3) 0.03302(9) Uani 1 1 d . . . . .
Zn1 Zn 0.39558(5) 0.30976(3) 0.46792(3) 0.03536(11) Uani 1 1 d . . . . .
Zn2 Zn 0.48955(5) 0.46126(3) 0.30223(3) 0.03383(10) Uani 1 1 d . . . . .
O1 O 0.2771(3) 0.22423(18) 0.33138(17) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.2311(4) 0.1450(2) 0.1345(2) 0.0588(7) Uani 1 1 d . . . . .
O3 O 0.3443(3) 0.34249(17) 0.20878(17) 0.0398(6) Uani 1 1 d . . . . .
O4 O 0.2542(3) 0.43301(18) 0.48173(19) 0.0439(6) Uani 1 1 d . . . . .
O5 O 0.4210(3) 0.61540(17) 0.57877(16) 0.0357(5) Uani 1 1 d . . . . .
O6 O 0.3718(3) 0.56539(19) 0.38213(18) 0.0464(6) Uani 1 1 d . . . . .
N1 N 0.2882(4) 0.2568(2) 0.5763(2) 0.0393(7) Uani 1 1 d . . . . .
N2 N 0.5565(4) 0.1924(2) 0.5163(2) 0.0399(7) Uani 1 1 d . . . . .
N3 N 0.4674(4) 0.5693(2) 0.1999(2) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.7128(3) 0.4514(2) 0.2543(2) 0.0358(7) Uani 1 1 d . . . . .
C1 C 0.1518(5) 0.2865(3) 0.6014(3) 0.0515(10) Uani 1 1 d . . . . .
H1 H 0.0937 0.3344 0.5688 0.062 Uiso 1 1 calc R U . . .
C2 C 0.0912(6) 0.2486(4) 0.6752(3) 0.0653(13) Uani 1 1 d . . . . .
H2 H -0.0059 0.2705 0.6906 0.078 Uiso 1 1 calc R U . . .
C3 C 0.1753(7) 0.1799(4) 0.7236(3) 0.0708(14) Uani 1 1 d . . . . .
H3 H 0.1366 0.1548 0.7732 0.085 Uiso 1 1 calc R U . . .
C4 C 0.3208(6) 0.1457(3) 0.6999(3) 0.0589(12) Uani 1 1 d . . . . .
C5 C 0.4193(8) 0.0752(4) 0.7471(4) 0.0814(17) Uani 1 1 d . . . . .
H5 H 0.3893 0.0500 0.7995 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5536(8) 0.0439(3) 0.7187(4) 0.0807(17) Uani 1 1 d . . . . .
H6 H 0.6155 -0.0020 0.7522 0.097 Uiso 1 1 calc R U . . .
C7 C 0.6063(6) 0.0789(3) 0.6373(3) 0.0581(12) Uani 1 1 d . . . . .
C8 C 0.7378(6) 0.0446(3) 0.5995(4) 0.0705(14) Uani 1 1 d . . . . .
H8 H 0.8003 -0.0046 0.6273 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7770(5) 0.0820(3) 0.5216(4) 0.0644(13) Uani 1 1 d . . . . .
H9 H 0.8647 0.0581 0.4953 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6826(5) 0.1574(3) 0.4819(3) 0.0508(10) Uani 1 1 d . . . . .
H10 H 0.7100 0.1836 0.4293 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5154(5) 0.1530(3) 0.5919(3) 0.0424(9) Uani 1 1 d . . . . .
C12 C 0.3725(5) 0.1869(3) 0.6237(3) 0.0432(9) Uani 1 1 d . . . . .
C13 C 0.3447(5) 0.6271(3) 0.1741(3) 0.0500(10) Uani 1 1 d . . . . .
H13 H 0.2602 0.6287 0.2075 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3365(5) 0.6856(3) 0.0995(3) 0.0599(12) Uani 1 1 d . . . . .
H14 H 0.2465 0.7234 0.0819 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5971(5) 0.6299(3) 0.0794(3) 0.0454(9) Uani 1 1 d . . . . .
C17 C 0.7394(6) 0.6304(3) 0.0402(3) 0.0583(11) Uani 1 1 d . . . . .
H17 H 0.7445 0.6696 -0.0086 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4620(6) 0.6869(3) 0.0524(3) 0.0595(12) Uani 1 1 d . . . . .
H15 H 0.4579 0.7257 0.0023 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8660(5) 0.5759(3) 0.0717(3) 0.0566(11) Uani 1 1 d . . . . .
H18 H 0.9585 0.5805 0.0462 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8631(5) 0.5108(3) 0.1437(3) 0.0431(9) Uani 1 1 d . . . . .
C20 C 0.9890(5) 0.4487(3) 0.1762(3) 0.0506(10) Uani 1 1 d . . . . .
H20 H 1.0828 0.4483 0.1513 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9731(5) 0.3894(3) 0.2439(3) 0.0522(10) Uani 1 1 d . . . . .
H21 H 1.0549 0.3468 0.2650 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8332(4) 0.3928(3) 0.2819(3) 0.0456(9) Uani 1 1 d . . . . .
H22 H 0.8240 0.3519 0.3287 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7261(4) 0.5089(3) 0.1846(2) 0.0338(8) Uani 1 1 d . . . . .
C24 C 0.5934(4) 0.5707(3) 0.1542(2) 0.0353(8) Uani 1 1 d . . . . .
O1W O -0.0406(5) 0.1532(4) 0.3441(4) 0.1192(14) Uani 1 1 d G . . . .
H1WA H -0.0751 0.1181 0.2851 0.179 Uiso 1 1 d G U . . .
H1WB H 0.0507 0.1785 0.3454 0.179 Uiso 1 1 d G U . . .
O2W O 0.002(4) 0.007(3) 0.1573(18) 0.169(10) Uani 0.63(9) 1 d G . P A 2
H2WA H 0.0645 -0.0281 0.1891 0.254 Uiso 0.63(9) 1 d G U P A 2
H2WB H 0.0600 0.0608 0.1604 0.254 Uiso 0.63(9) 1 d G U P A 2
O3W O -0.0339(7) 0.1833(4) -0.0065(5) 0.147(2) Uani 1 1 d G . . B 1
H3WA H -0.0322 0.1354 -0.0558 0.221 Uiso 1 1 d G U . B 1
H3WB H 0.0459 0.1769 0.0388 0.221 Uiso 1 1 d G U . B 1
O4W O 0.376(2) 0.0401(16) -0.0134(8) 0.171(7) Uani 0.62(2) 1 d G . P C 1
H4WA H 0.3289 0.0917 0.0063 0.257 Uiso 0.62(2) 1 d G U P C 1
H4WB H 0.3867 0.0078 0.0328 0.257 Uiso 0.62(2) 1 d G U P C 1
O2W' O -0.004(4) -0.014(4) 0.160(3) 0.131(11) Uani 0.37(9) 1 d G . P A 1
H2WC H -0.1072 -0.0143 0.1485 0.196 Uiso 0.37(9) 1 d G U P A 1
H2WD H 0.0183 -0.0688 0.1836 0.196 Uiso 0.37(9) 1 d G U P A 1
O4W' O 0.2837(18) -0.0277(11) -0.0036(12) 0.094(6) Uani 0.38(2) 1 d G . P C 2
H4WC H 0.2531 -0.0695 0.0267 0.141 Uiso 0.38(2) 1 d G U P C 2
H4WD H 0.3486 -0.0588 -0.0328 0.141 Uiso 0.38(2) 1 d G U P C 2
O5W O 0.2639(15) -0.1591(12) -0.1158(12) 0.160(4) Uani 0.5 1 d G . P . .
H5WA H 0.2279 -0.1043 -0.1282 0.239 Uiso 0.5 1 d G U P . .
H5WB H 0.2054 -0.1787 -0.0819 0.239 Uiso 0.5 1 d G U P . .
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 102.69(12) . . ?
O2 Se1 O1 101.96(13) . . ?
O3 Se1 O1 102.46(11) . . ?
O4 Se2 O6 108.84(12) . . ?
O4 Se2 O5 102.89(11) . . ?
O6 Se2 O5 97.97(12) . . ?
O1 Zn1 O4 100.74(10) . . ?
O1 Zn1 O5 98.00(9) . 2_666 ?
O4 Zn1 O5 96.86(9) . 2_666 ?
O1 Zn1 N1 105.72(10) . . ?
O4 Zn1 N1 86.66(10) . . ?
O5 Zn1 N1 154.95(10) 2_666 . ?
O1 Zn1 N2 97.77(10) . . ?
O4 Zn1 N2 158.06(11) . . ?
O5 Zn1 N2 92.11(10) 2_666 . ?
N1 Zn1 N2 77.01(11) . . ?
O3 Zn2 O6 113.28(11) . . ?
O3 Zn2 O5 97.11(9) . 2_666 ?
O6 Zn2 O5 95.96(9) . 2_666 ?
O3 Zn2 N4 104.38(10) . . ?
O6 Zn2 N4 140.06(11) . . ?
O5 Zn2 N4 92.03(9) 2_666 . ?
O3 Zn2 N3 98.71(10) . . ?
O6 Zn2 N3 84.52(10) . . ?
O5 Zn2 N3 162.55(10) 2_666 . ?
N4 Zn2 N3 76.94(10) . . ?
Se1 O1 Zn1 117.11(12) . . ?
Se1 O3 Zn2 118.24(12) . . ?
Se2 O4 Zn1 135.92(14) . . ?
Se2 O5 Zn1 108.81(10) . 2_666 ?
Se2 O5 Zn2 122.17(11) . 2_666 ?
Zn1 O5 Zn2 113.93(10) 2_666 2_666 ?
Se2 O6 Zn2 132.55(13) . . ?
C1 N1 C12 118.7(3) . . ?
C1 N1 Zn1 126.5(3) . . ?
C12 N1 Zn1 114.8(2) . . ?
C10 N2 C11 118.7(3) . . ?
C10 N2 Zn1 128.7(3) . . ?
C11 N2 Zn1 112.6(2) . . ?
C13 N3 C24 118.3(3) . . ?
C13 N3 Zn2 128.1(3) . . ?
C24 N3 Zn2 113.4(2) . . ?
C22 N4 C23 117.9(3) . . ?
C22 N4 Zn2 127.2(2) . . ?
C23 N4 Zn2 114.8(2) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C12 116.6(4) . . ?
C3 C4 C5 125.0(4) . . ?
C12 C4 C5 118.3(5) . . ?
C6 C5 C4 121.8(5) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C11 117.3(4) . . ?
C8 C7 C6 125.0(4) . . ?
C11 C7 C6 117.6(5) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.4(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 122.2(4) . . ?
N2 C11 C12 117.9(3) . . ?
C7 C11 C12 119.8(4) . . ?
N1 C12 C4 122.3(4) . . ?
N1 C12 C11 117.4(3) . . ?
C4 C12 C11 120.3(4) . . ?
N3 C13 C14 122.9(4) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C16 C24 116.9(4) . . ?
C15 C16 C17 125.1(4) . . ?
C24 C16 C17 118.0(4) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C23 C19 C20 117.5(3) . . ?
C23 C19 C18 118.1(4) . . ?
C20 C19 C18 124.4(4) . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 122.6(3) . . ?
N4 C23 C24 117.3(3) . . ?
C19 C23 C24 120.1(3) . . ?
N3 C24 C16 122.5(3) . . ?
N3 C24 C23 117.4(3) . . ?
C16 C24 C23 120.1(3) . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.5 . . ?
H2WC O2W' H2WD 104.5 . . ?
H4WC O4W' H4WD 104.5 . . ?
H5WA O5W H5WB 104.4 . . ?
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(3) . ?
Se1 O3 1.692(2) . ?
Se1 O1 1.699(2) . ?
Se2 O4 1.651(2) . ?
Se2 O6 1.677(2) . ?
Se2 O5 1.720(2) . ?
Zn1 O1 1.976(2) . ?
Zn1 O4 2.035(2) . ?
Zn1 O5 2.090(2) 2_666 ?
Zn1 N1 2.126(3) . ?
Zn1 N2 2.182(3) . ?
Zn2 O3 1.957(2) . ?
Zn2 O6 2.000(2) . ?
Zn2 O5 2.094(2) 2_666 ?
Zn2 N4 2.131(3) . ?
Zn2 N3 2.170(3) . ?
O5 Zn1 2.090(2) 2_666 ?
O5 Zn2 2.094(2) 2_666 ?
N1 C1 1.322(5) . ?
N1 C12 1.353(4) . ?
N2 C10 1.317(5) . ?
N2 C11 1.354(4) . ?
N3 C13 1.324(4) . ?
N3 C24 1.353(4) . ?
N4 C22 1.322(4) . ?
N4 C23 1.354(4) . ?
C1 C2 1.401(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(6) . ?
C3 H3 0.9300 . ?
C4 C12 1.415(5) . ?
C4 C5 1.415(7) . ?
C5 C6 1.330(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(7) . ?
C7 C11 1.409(5) . ?
C8 C9 1.364(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.426(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(6) . ?
C14 H14 0.9300 . ?
C16 C15 1.399(5) . ?
C16 C24 1.412(5) . ?
C16 C17 1.424(5) . ?
C17 C18 1.338(6) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C18 C19 1.433(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.398(5) . ?
C19 C20 1.402(5) . ?
C20 C21 1.353(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.433(5) . ?
O1W H1WA 0.8192 . ?
O1W H1WB 0.8202 . ?
O2W H2WA 0.8202 . ?
O2W H2WB 0.8208 . ?
O3W H3WA 0.8207 . ?
O3W H3WB 0.8204 . ?
O4W H4WA 0.8202 . ?
O4W H4WB 0.8207 . ?
O2W' H2WC 0.8499 . ?
O2W' H2WD 0.8502 . ?
O4W' H4WC 0.8196 . ?
O4W' H4WD 0.8198 . ?
O5W H5WA 0.8201 . ?
O5W H5WB 0.8201 . ?
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
C1 H1 O4 0.93 2.49 2.991(4) 114.3 .
O1W H1WB O1 0.82 2.04 2.855(4) 171.9 .
O2W H2WB O2 0.82 1.92 2.70(4) 157.6 .
O3W H3WB O2 0.82 1.91 2.723(5) 173.0 .
O3W H3WA O2W' 0.82 1.97 2.79(5) 170.8 2
O4W H4WA O2 0.82 2.11 2.751(9) 135.0 .
O4W H4WB O5W 0.82 2.63 2.70(2) 85.6 .
O5W H5WB O3W 0.82 2.10 2.892(14) 162.9 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
O2 Se1 O1 Zn1 -178.93(14) . . . . ?
O3 Se1 O1 Zn1 -72.86(15) . . . . ?
O2 Se1 O3 Zn2 -177.23(15) . . . . ?
O1 Se1 O3 Zn2 77.26(15) . . . . ?
O6 Se2 O4 Zn1 32.7(2) . . . . ?
O5 Se2 O4 Zn1 -70.5(2) . . . . ?
O4 Se2 O5 Zn1 125.12(12) . . . 2_666 ?
O6 Se2 O5 Zn1 13.61(13) . . . 2_666 ?
O4 Se2 O5 Zn2 -10.99(16) . . . 2_666 ?
O6 Se2 O5 Zn2 -122.50(14) . . . 2_666 ?
O4 Se2 O6 Zn2 -6.6(2) . . . . ?
O5 Se2 O6 Zn2 100.02(19) . . . . ?
C12 N1 C1 C2 0.1(5) . . . . ?
Zn1 N1 C1 C2 -179.0(3) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C12 0.0(6) . . . . ?
C2 C3 C4 C5 179.0(4) . . . . ?
C3 C4 C5 C6 178.1(5) . . . . ?
C12 C4 C5 C6 -2.9(7) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 C6 C7 C8 -175.6(5) . . . . ?
C5 C6 C7 C11 3.5(7) . . . . ?
C11 C7 C8 C9 0.4(6) . . . . ?
C6 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C11 N2 C10 C9 -0.9(5) . . . . ?
Zn1 N2 C10 C9 179.1(3) . . . . ?
C8 C9 C10 N2 -0.7(6) . . . . ?
C10 N2 C11 C7 2.4(5) . . . . ?
Zn1 N2 C11 C7 -177.7(3) . . . . ?
C10 N2 C11 C12 -176.2(3) . . . . ?
Zn1 N2 C11 C12 3.8(4) . . . . ?
C8 C7 C11 N2 -2.1(5) . . . . ?
C6 C7 C11 N2 178.7(3) . . . . ?
C8 C7 C11 C12 176.4(3) . . . . ?
C6 C7 C11 C12 -2.8(5) . . . . ?
C1 N1 C12 C4 -0.8(5) . . . . ?
Zn1 N1 C12 C4 178.3(3) . . . . ?
C1 N1 C12 C11 177.4(3) . . . . ?
Zn1 N1 C12 C11 -3.4(4) . . . . ?
C3 C4 C12 N1 0.8(5) . . . . ?
C5 C4 C12 N1 -178.3(4) . . . . ?
C3 C4 C12 C11 -177.4(3) . . . . ?
C5 C4 C12 C11 3.5(5) . . . . ?
N2 C11 C12 N1 -0.4(5) . . . . ?
C7 C11 C12 N1 -178.9(3) . . . . ?
N2 C11 C12 C4 177.9(3) . . . . ?
C7 C11 C12 C4 -0.6(5) . . . . ?
C24 N3 C13 C14 2.7(5) . . . . ?
Zn2 N3 C13 C14 -173.2(3) . . . . ?
N3 C13 C14 C15 -2.1(6) . . . . ?
C15 C16 C17 C18 178.2(4) . . . . ?
C24 C16 C17 C18 0.7(6) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C24 C16 C15 C14 1.5(6) . . . . ?
C17 C16 C15 C14 -176.0(4) . . . . ?
C16 C17 C18 C19 2.4(7) . . . . ?
C17 C18 C19 C23 -2.9(6) . . . . ?
C17 C18 C19 C20 177.2(4) . . . . ?
C23 C19 C20 C21 0.6(6) . . . . ?
C18 C19 C20 C21 -179.5(4) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C23 N4 C22 C21 1.2(5) . . . . ?
Zn2 N4 C22 C21 178.2(3) . . . . ?
C20 C21 C22 N4 0.3(6) . . . . ?
C22 N4 C23 C19 -1.9(5) . . . . ?
Zn2 N4 C23 C19 -179.2(3) . . . . ?
C22 N4 C23 C24 179.0(3) . . . . ?
Zn2 N4 C23 C24 1.7(4) . . . . ?
C20 C19 C23 N4 1.0(5) . . . . ?
C18 C19 C23 N4 -178.9(3) . . . . ?
C20 C19 C23 C24 -179.9(3) . . . . ?
C18 C19 C23 C24 0.2(5) . . . . ?
C13 N3 C24 C16 -1.1(5) . . . . ?
Zn2 N3 C24 C16 175.4(3) . . . . ?
C13 N3 C24 C23 179.0(3) . . . . ?
Zn2 N3 C24 C23 -4.6(4) . . . . ?
C15 C16 C24 N3 -1.0(5) . . . . ?
C17 C16 C24 N3 176.7(3) . . . . ?
C15 C16 C24 C23 179.0(3) . . . . ?
C17 C16 C24 C23 -3.3(5) . . . . ?
N4 C23 C24 N3 2.0(5) . . . . ?
C19 C23 C24 N3 -177.1(3) . . . . ?
N4 C23 C24 C16 -178.0(3) . . . . ?
C19 C23 C24 C16 2.9(5) . . . . ?
