# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_btal51_s_0m_4_a_referee
_database_code_depnum_ccdc_archive 'CCDC 1977087'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
# start Validation Reply Form

_vrf_PLAT417_btal51_s_0m_4_a_referee 
;
PROBLEM: Short Inter D-H..H-D       H3WA     ..H3WA     .       0.97 Ang.
RESPONSE: The solvated water molecules are disordered and their hydrogen
atom positions approximate.
;

_vrf_PLAT936_btal51_s_0m_4_a_referee 
;
PROBLEM: The Embedded .res File Includes a DAMP Command .      150.0 Report 
RESPONSE: The DAMP was used to slow the tumbling on the solvated water
molecule groups.
;

_vrf_PLAT906_btal51_s_0m_4_a_referee 
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.436 Check 
RESPONSE: The large K (average Fo/Fc) value correspends to the lowest 
Fc/Fc(max) bin which contains the weakest reflections.
We believe this is due to small fragments which diffract and 
interfer with the weak reflections.
;
_vrf_PLAT976_btal51_s_0m_4_a_referee 
;
PROBLEM: Check Calcd Resid. Dens. 0.80A From O3W -0.96 eA-3
RESPONSE: The water molecules are somewhat disordered. 
;
_vrf_PLAT978_btal51_s_0m_4_a_referee 
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 0 Info
RESPONSE: The density for C-C bonds exists and is visible in the Fo map.
The residual density is just below the cutoff do to larger variations in
the Fo-Fc map elsewhere. 
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6069(6)
_cell_length_b                   12.3824(8)
_cell_length_c                   12.6845(8)
_cell_angle_alpha                100.648(2)
_cell_angle_beta                 107.253(2)
_cell_angle_gamma                107.393(2)
_cell_volume                     1311.77(15)
_cell_formula_units_Z            1

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.57
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    4.671
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.699571
_exptl_absorpt_correction_T_max  0.862220
_exptl_absorpt_process_details   
; SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15888
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.756
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8071
_reflns_number_gt                5768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond (version 4.4.1)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8071
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_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


_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
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_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_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) . . . . ?

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

_refine_diff_density_max         1.227
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.153

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_barbara_a_referee
_database_code_depnum_ccdc_archive 'CCDC 1977088'
loop_
_audit_author_name
_audit_author_address
'Barbara Tirloni'
;Universidade Federal de Santa Maria
Brazil
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_barbara_a_referee   
;
PROBLEM:  D-H Without Acceptor O2W --H2WA  Please Check 
RESPONSE: The solvated water molecules are disordered.
;
_vrf_PLAT482_barbara_a_referee   
;
PROBLEM:  Small D-H..A Angle Rep for O4W ..O5W . 85.60 Degree 
RESPONSE: The solvated water molecules are disordered.
;


_vrf_PLAT260_barbara_a_referee   
;
PROBLEM: Large Average Ueq of Residue Including       O1W      0.119 Check 
RESPONSE: The solvated water molecules show above average thermal motions
due to the large cavities in which they are situated.
;

_vrf_PLAT480_barbara_a_referee   
;
PROBLEM: Long H...A H-Bond Reported H4WB      ..O5W      .       2.63 Ang.  
RESPONSE: This long H bond was included for completeness.
;
_vrf_PLAT906_barbara_a_referee   
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.969 Check 
RESPONSE: The large K value corresponds to the lowest Fc/Fc(max) bin which
correspond to the weakest reflections for which the average Fo/Fc = 6.998.
This can be attributed to a high background.
;
_vrf_PLAT911_barbara_a_referee   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: The missing reflections are 1 0 0 and -1 1 0 with low theta values.
These were obscured by the beam stop shadow.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4181(5)
_cell_length_b                   13.0306(7)
_cell_length_c                   13.7010(8)
_cell_angle_alpha                102.147(2)
_cell_angle_beta                 103.589(2)
_cell_angle_gamma                91.969(2)
_cell_volume                     1422.56(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.57
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    4.309
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
; SADABS (version 2014/5; Bruker, 2014) was used to perform the
multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45989
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.485
_diffrn_reflns_theta_max         30.634
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8744
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (version 3.2i)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.9821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8744
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_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 . .


_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
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_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_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) . . . . ?

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

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.097

