#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:26:27 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/97/7059784.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_7059784
loop_
_publ_author_name
'Malček, Michal'
'Kožíšková, Júlia'
'Herich, Peter'
'Rapta, Peter'
'Stepanenko, Iryna'
'Arion, Vladimir B.'
_publ_section_title
;
 Formation of metal-radical species upon reduction of late transition
 metal complexes with heteroleptic ligands: an experimental and
 theoretical study
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13195
_journal_page_last               13206
_journal_paper_doi               10.1039/D0NJ02447C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 Cl Cu N5 O3 Se, 7[H2O]'
_chemical_formula_sum            'C24 H30 Cl Cu N5 O10 Se'
_chemical_formula_weight         726.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-10
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.725(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5617(2)
_cell_length_b                   15.7974(3)
_cell_length_c                   22.4261(7)
_cell_measurement_reflns_used    11957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1000
_cell_measurement_theta_min      2.9880
_cell_volume                     2677.70(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2012)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2012)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       rod
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.724
_exptl_crystal_size_mid          0.0427
_exptl_crystal_size_min          0.0343
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0732P)²+3.2241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4155
_reflns_number_total             5487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02447c2.cif
_cod_data_source_block           3Cu
_cod_depositor_comments
;Adding full bibliography for 7059784--7059786.cif.

 Adding full bibliography for 7059784--7059786.cif.
;
_cod_database_code               7059784
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 280 electrons were
found in a volume of 640Å^3 in 1 void per unit cell.
This is consistent with the presence of 7[H2O] per Asymmetric Unit 
which account for 280 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.09795(6) 0.01816(2) 0.42022(2) 0.04025(15) Uani 1 1 d . . . . .
Cu1 Cu 0.33806(7) 0.58013(3) 0.44689(2) 0.03382(16) Uani 1 1 d . . . . .
Cl1 Cl 0.06205(19) 0.61449(10) 0.38119(7) 0.0676(4) Uani 1 1 d . . . . .
O1 O 0.4750(4) 0.55896(18) 0.37749(13) 0.0410(7) Uani 1 1 d . . . . .
O2 O 0.4995(5) 0.50057(19) 0.28918(14) 0.0478(8) Uani 1 1 d . . . . .
O3 O 0.2949(4) 0.46151(17) 0.46045(13) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.2599(4) 0.6081(2) 0.52966(15) 0.0330(7) Uani 1 1 d . . . . .
N2 N 0.4134(5) 0.7019(2) 0.44910(15) 0.0362(8) Uani 1 1 d . . . . .
N3 N 0.1876(5) 0.1027(2) 0.37789(16) 0.0401(8) Uani 1 1 d . . . . .
N4 N 0.0628(5) 0.0842(2) 0.48348(15) 0.0347(8) Uani 1 1 d . . . . .
N5 N 0.3241(4) 0.26980(19) 0.33829(14) 0.0287(7) Uani 1 1 d . . . . .
C1 C 0.4529(5) 0.4974(3) 0.34155(19) 0.0336(9) Uani 1 1 d . . . . .
C2 C 0.3818(5) 0.3475(2) 0.32633(18) 0.0319(9) Uani 1 1 d . . . . .
H2 H 0.430972 0.356001 0.289279 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1864(5) 0.1717(2) 0.41119(16) 0.0274(8) Uani 1 1 d . . . . .
C4 C 0.1161(5) 0.1615(2) 0.46987(17) 0.0302(8) Uani 1 1 d . . . . .
C5 C 0.1083(5) 0.2310(2) 0.50964(17) 0.0329(9) Uani 1 1 d . . . . .
H5 H 0.062091 0.224221 0.547311 0.040 Uiso 1 1 calc R U . . .
C6 C 0.1683(5) 0.3065(2) 0.49225(17) 0.0306(8) Uani 1 1 d . . . . .
H6 H 0.161741 0.351985 0.518416 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3050(5) 0.4043(2) 0.42056(17) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.3753(5) 0.4161(2) 0.36376(17) 0.0293(8) Uani 1 1 d . . . . .
C9 C 0.2522(5) 0.2545(2) 0.39379(16) 0.0259(8) Uani 1 1 d . . . . .
C10 C 0.2427(5) 0.3202(2) 0.43457(16) 0.0260(8) Uani 1 1 d . . . . .
C11 C 0.3384(6) 0.2052(3) 0.29017(19) 0.0393(10) Uani 1 1 d . . . . .
H11A H 0.364830 0.150394 0.307756 0.047 Uiso 1 1 calc R U . . .
H11B H 0.434287 0.220208 0.264426 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1676(7) 0.2002(3) 0.2539(2) 0.0528(12) Uani 1 1 d . . . . .
H12A H 0.178546 0.158424 0.223105 0.063 Uiso 1 1 calc R U . . .
H12B H 0.073077 0.184609 0.279330 0.063 Uiso 1 1 calc R U . . .
H12C H 0.142400 0.254287 0.236085 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1846(5) 0.5586(3) 0.5691(2) 0.0392(10) Uani 1 1 d . . . . .
H13 H 0.161238 0.502566 0.558948 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1385(6) 0.5875(3) 0.6258(2) 0.0450(11) Uani 1 1 d . . . . .
H14 H 0.086730 0.550914 0.652633 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1708(6) 0.6711(3) 0.6413(2) 0.0462(11) Uani 1 1 d . . . . .
H15 H 0.142296 0.690961 0.678825 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2831(6) 0.8133(3) 0.6110(2) 0.0492(12) Uani 1 1 d . . . . .
H16 H 0.257279 0.836937 0.647682 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3537(6) 0.8617(3) 0.5689(3) 0.0538(14) Uani 1 1 d . . . . .
H17 H 0.373629 0.918695 0.576898 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4794(7) 0.8734(3) 0.4648(3) 0.0554(13) Uani 1 1 d . . . . .
H18 H 0.502680 0.930831 0.469469 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5213(7) 0.8343(3) 0.4141(3) 0.0580(14) Uani 1 1 d . . . . .
H19 H 0.572422 0.864720 0.383605 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4876(6) 0.7471(3) 0.4072(2) 0.0460(11) Uani 1 1 d . . . . .
H20 H 0.518699 0.720600 0.372002 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2465(5) 0.7252(3) 0.6000(2) 0.0399(10) Uani 1 1 d . . . . .
C22 C 0.2887(5) 0.6904(2) 0.54463(19) 0.0340(9) Uani 1 1 d . . . . .
C23 C 0.4007(6) 0.8282(3) 0.5108(2) 0.0438(11) Uani 1 1 d . . . . .
C24 C 0.3687(5) 0.7417(2) 0.50003(19) 0.0354(9) 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'
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'
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'
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
N3 Se1 N4 93.04(15) . . ?
O1 Cu1 Cl1 91.16(10) . . ?
O1 Cu1 O3 93.24(12) . . ?
O1 Cu1 N1 164.48(13) . . ?
O1 Cu1 N2 91.57(13) . . ?
O3 Cu1 Cl1 99.02(10) . . ?
O3 Cu1 N1 90.68(12) . . ?
O3 Cu1 N2 167.78(13) . . ?
N1 Cu1 Cl1 103.05(10) . . ?
N2 Cu1 Cl1 92.10(10) . . ?
N2 Cu1 N1 81.84(14) . . ?
C1 O1 Cu1 125.6(3) . . ?
C7 O3 Cu1 124.3(3) . . ?
C13 N1 Cu1 129.2(3) . . ?
C13 N1 C22 118.0(4) . . ?
C22 N1 Cu1 112.8(3) . . ?
C20 N2 Cu1 128.9(3) . . ?
C20 N2 C24 118.2(4) . . ?
C24 N2 Cu1 112.8(3) . . ?
C3 N3 Se1 107.9(3) . . ?
C4 N4 Se1 107.6(3) . . ?
C2 N5 C9 118.6(3) . . ?
C2 N5 C11 117.0(3) . . ?
C9 N5 C11 124.5(3) . . ?
O1 C1 C8 119.3(4) . . ?
O2 C1 O1 122.4(4) . . ?
O2 C1 C8 118.3(4) . . ?
N5 C2 H2 117.1 . . ?
N5 C2 C8 125.9(4) . . ?
C8 C2 H2 117.1 . . ?
N3 C3 C4 115.6(3) . . ?
N3 C3 C9 125.5(3) . . ?
C4 C3 C9 118.9(3) . . ?
N4 C4 C3 115.9(3) . . ?
N4 C4 C5 123.4(4) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C10 122.6(4) . . ?
C10 C6 H6 118.7 . . ?
O3 C7 C8 125.0(3) . . ?
O3 C7 C10 118.1(3) . . ?
C8 C7 C10 116.9(3) . . ?
C2 C8 C1 116.8(4) . . ?
C2 C8 C7 118.0(3) . . ?
C7 C8 C1 125.1(3) . . ?
N5 C9 C3 122.7(3) . . ?
C10 C9 N5 119.2(3) . . ?
C10 C9 C3 118.1(3) . . ?
C6 C10 C7 118.0(3) . . ?
C9 C10 C6 120.6(3) . . ?
C9 C10 C7 121.4(3) . . ?
N5 C11 H11A 109.6 . . ?
N5 C11 H11B 109.6 . . ?
N5 C11 C12 110.3(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 118.8 . . ?
N1 C13 C14 122.5(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C21 119.3(4) . . ?
C21 C15 H15 120.4 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C21 120.7(5) . . ?
C21 C16 H16 119.7 . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C23 122.4(4) . . ?
C23 C17 H17 118.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C23 120.5(4) . . ?
C23 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
N2 C20 C19 122.0(5) . . ?
N2 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C15 C21 C16 124.0(4) . . ?
C15 C21 C22 117.2(4) . . ?
C22 C21 C16 118.8(4) . . ?
N1 C22 C21 123.6(4) . . ?
N1 C22 C24 115.8(4) . . ?
C21 C22 C24 120.6(4) . . ?
C18 C23 C17 126.4(4) . . ?
C18 C23 C24 116.2(5) . . ?
C24 C23 C17 117.4(4) . . ?
N2 C24 C22 116.6(3) . . ?
N2 C24 C23 123.3(4) . . ?
C23 C24 C22 120.1(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 N3 1.784(3) . ?
Se1 N4 1.787(3) . ?
Cu1 Cl1 2.5761(16) . ?
Cu1 O1 1.924(3) . ?
Cu1 O3 1.928(3) . ?
Cu1 N1 2.014(3) . ?
Cu1 N2 2.007(3) . ?
O1 C1 1.271(5) . ?
O2 C1 1.238(5) . ?
O3 C7 1.276(5) . ?
N1 C13 1.322(5) . ?
N1 C22 1.360(5) . ?
N2 C20 1.319(6) . ?
N2 C24 1.355(6) . ?
N3 C3 1.321(5) . ?
N4 C4 1.324(5) . ?
N5 C2 1.333(5) . ?
N5 C9 1.394(5) . ?
N5 C11 1.491(5) . ?
C1 C8 1.503(5) . ?
C2 H2 0.9300 . ?
C2 C8 1.373(5) . ?
C3 C4 1.443(5) . ?
C3 C9 1.457(5) . ?
C4 C5 1.417(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.339(5) . ?
C6 H6 0.9300 . ?
C6 C10 1.442(5) . ?
C7 C8 1.407(5) . ?
C7 C10 1.448(5) . ?
C9 C10 1.386(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.508(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.404(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C15 H15 0.9300 . ?
C15 C21 1.396(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.338(7) . ?
C16 C21 1.440(6) . ?
C17 H17 0.9300 . ?
C17 C23 1.458(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.339(8) . ?
C18 C23 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(6) . ?
C22 C24 1.434(6) . ?
C23 C24 1.409(6) . ?
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
Se1 N3 C3 C4 -0.2(4) . . . . ?
Se1 N3 C3 C9 178.6(3) . . . . ?
Se1 N4 C4 C3 -0.6(4) . . . . ?
Se1 N4 C4 C5 -179.9(3) . . . . ?
Cu1 O1 C1 O2 155.4(3) . . . . ?
Cu1 O1 C1 C8 -27.5(5) . . . . ?
Cu1 O3 C7 C8 10.5(5) . . . . ?
Cu1 O3 C7 C10 -170.6(2) . . . . ?
Cu1 N1 C13 C14 179.5(3) . . . . ?
Cu1 N1 C22 C21 -179.6(3) . . . . ?
Cu1 N1 C22 C24 -0.3(4) . . . . ?
Cu1 N2 C20 C19 175.3(4) . . . . ?
Cu1 N2 C24 C22 4.2(4) . . . . ?
Cu1 N2 C24 C23 -177.2(3) . . . . ?
O1 C1 C8 C2 -169.3(4) . . . . ?
O1 C1 C8 C7 7.5(6) . . . . ?
O2 C1 C8 C2 7.8(6) . . . . ?
O2 C1 C8 C7 -175.3(4) . . . . ?
O3 C7 C8 C1 1.3(6) . . . . ?
O3 C7 C8 C2 178.1(4) . . . . ?
O3 C7 C10 C6 1.7(5) . . . . ?
O3 C7 C10 C9 -179.0(3) . . . . ?
N1 C13 C14 C15 0.7(7) . . . . ?
N1 C22 C24 N2 -2.6(5) . . . . ?
N1 C22 C24 C23 178.7(4) . . . . ?
N3 Se1 N4 C4 0.4(3) . . . . ?
N3 C3 C4 N4 0.6(5) . . . . ?
N3 C3 C4 C5 179.9(4) . . . . ?
N3 C3 C9 N5 0.5(6) . . . . ?
N3 C3 C9 C10 -179.2(4) . . . . ?
N4 Se1 N3 C3 -0.1(3) . . . . ?
N4 C4 C5 C6 178.8(4) . . . . ?
N5 C2 C8 C1 178.4(4) . . . . ?
N5 C2 C8 C7 1.3(6) . . . . ?
N5 C9 C10 C6 179.7(3) . . . . ?
N5 C9 C10 C7 0.4(5) . . . . ?
C2 N5 C9 C3 -179.7(3) . . . . ?
C2 N5 C9 C10 0.0(5) . . . . ?
C2 N5 C11 C12 -94.3(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C9 C10 C6 -0.5(5) . . . . ?
C3 C9 C10 C7 -179.9(3) . . . . ?
C4 C3 C9 N5 179.2(3) . . . . ?
C4 C3 C9 C10 -0.5(5) . . . . ?
C4 C5 C6 C10 -0.6(6) . . . . ?
C5 C6 C10 C7 -179.5(4) . . . . ?
C5 C6 C10 C9 1.2(6) . . . . ?
C8 C7 C10 C6 -179.4(3) . . . . ?
C8 C7 C10 C9 0.0(5) . . . . ?
C9 N5 C2 C8 -1.0(6) . . . . ?
C9 N5 C11 C12 84.4(5) . . . . ?
C9 C3 C4 N4 -178.3(3) . . . . ?
C9 C3 C4 C5 1.0(5) . . . . ?
C10 C7 C8 C1 -177.6(3) . . . . ?
C10 C7 C8 C2 -0.8(5) . . . . ?
C11 N5 C2 C8 177.9(4) . . . . ?
C11 N5 C9 C3 1.6(5) . . . . ?
C11 N5 C9 C10 -178.7(3) . . . . ?
C13 N1 C22 C21 1.4(6) . . . . ?
C13 N1 C22 C24 -179.2(3) . . . . ?
C13 C14 C15 C21 0.8(6) . . . . ?
C14 C15 C21 C16 178.9(4) . . . . ?
C14 C15 C21 C22 -1.1(6) . . . . ?
C15 C21 C22 N1 0.0(6) . . . . ?
C15 C21 C22 C24 -179.3(4) . . . . ?
C16 C17 C23 C18 -178.2(5) . . . . ?
C16 C17 C23 C24 0.1(7) . . . . ?
C16 C21 C22 N1 180.0(4) . . . . ?
C16 C21 C22 C24 0.7(6) . . . . ?
C17 C16 C21 C15 -179.1(4) . . . . ?
C17 C16 C21 C22 0.9(6) . . . . ?
C17 C23 C24 N2 -177.0(4) . . . . ?
C17 C23 C24 C22 1.5(6) . . . . ?
C18 C19 C20 N2 0.8(8) . . . . ?
C18 C23 C24 N2 1.4(6) . . . . ?
C18 C23 C24 C22 180.0(4) . . . . ?
C19 C18 C23 C17 177.8(5) . . . . ?
C19 C18 C23 C24 -0.5(7) . . . . ?
C20 N2 C24 C22 -179.8(4) . . . . ?
C20 N2 C24 C23 -1.3(6) . . . . ?
C21 C16 C17 C23 -1.3(7) . . . . ?
C21 C22 C24 N2 176.7(3) . . . . ?
C21 C22 C24 C23 -1.9(6) . . . . ?
C22 N1 C13 C14 -1.7(6) . . . . ?
C23 C18 C19 C20 -0.6(8) . . . . ?
C24 N2 C20 C19 0.1(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.407 -0.221 0.750 320.2 139.6 '14 H2O'
2 -0.611 -0.168 0.250 320.2 140.8 '14 H2O'
