# 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_3Cu
_database_code_depnum_ccdc_archive 'CCDC 2003477'
loop_
_audit_author_name
_audit_author_address
'Julia Koziskova'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-08-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   7.5617(2)
_cell_length_b                   15.7974(3)
_cell_length_c                   22.4261(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.725(3)
_cell_angle_gamma                90
_cell_volume                     2677.70(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1000
_cell_measurement_theta_min      2.9880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4155
_reflns_number_total             5487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.046
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_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 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_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_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) . . . . ?

_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.
;
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'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1Co
_database_code_depnum_ccdc_archive 'CCDC 2003479'
loop_
_audit_author_name
_audit_author_address
'Julia Koziskova'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-08-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.31 svn.r3643 for OlexSys, GUI svn.r5859)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Co N8 O6 Se2, 7[H2O]'
_chemical_formula_sum            'C36 H38 Co N8 O13 Se2'
_chemical_formula_weight         1007.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.18143(15)
_cell_length_b                   23.6904(7)
_cell_length_c                   22.8941(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.7014(17)
_cell_angle_gamma                90
_cell_volume                     3881.89(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.41
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.285
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2383
_diffrn_reflns_av_unetI/netI     0.1472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            105405
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.058
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3232
_reflns_number_total             7492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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)'
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7411
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.820
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          SQUEEZE
_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. Restrained distances
 C1B-C8
 1.5 with sigma of 0.002
 C1B-O1
 1.25 with sigma of 0.002
 C1A-C8
 1.5 with sigma of 0.002
 C1A-O1
 1.25 with sigma of 0.002
3. Rigid bond restraints
 O2A, C1A, O2B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2A \\sim C1A \\sim O2B \\sim C1B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5. Others
 Sof(O2B)=Sof(C1B)=1-FVAR(1)
 Sof(O2A)=Sof(C1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C23(H23A,H23B)
6.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C14(H14), C17(H17), C18(H18), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68480(8) 0.01776(2) 0.41000(3) 0.04868(19) Uani 1 1 d . . . . .
Se2 Se 0.18385(8) -0.00936(2) 0.41371(3) 0.0551(2) Uani 1 1 d . . . . .
Co1 Co 0.16710(12) 0.36279(3) 0.39116(4) 0.0439(3) Uani 1 1 d . . . . .
O1 O 0.3000(5) 0.37386(14) 0.47149(19) 0.0550(10) Uani 1 1 d D . . . .
O3 O 0.3876(5) 0.30744(14) 0.37509(19) 0.0504(10) Uani 1 1 d . . . . .
O4 O 0.0348(5) 0.35320(14) 0.30977(17) 0.0504(10) Uani 1 1 d . . . . .
O5 O -0.1385(6) 0.31069(16) 0.2382(2) 0.0641(12) Uani 1 1 d . . . . .
O6 O 0.0207(5) 0.29095(13) 0.41426(16) 0.0413(9) Uani 1 1 d . . . . .
N1 N 0.2861(6) 0.43846(17) 0.3638(2) 0.0461(12) Uani 1 1 d . . . . .
N2 N -0.0313(6) 0.42218(16) 0.41575(19) 0.0398(11) Uani 1 1 d . . . . .
N3 N 0.6641(5) 0.07826(18) 0.4571(2) 0.0430(12) Uani 1 1 d . . . . .
N4 N 0.6234(6) 0.05612(18) 0.3436(2) 0.0454(11) Uani 1 1 d . . . . .
N5 N 0.5998(6) 0.19471(18) 0.4988(2) 0.0452(12) Uani 1 1 d . . . . .
N6 N 0.1200(6) 0.04452(17) 0.3608(2) 0.0437(11) Uani 1 1 d . . . . .
N7 N 0.1794(5) 0.03642(18) 0.4753(2) 0.0500(12) Uani 1 1 d . . . . .
N8 N 0.0013(5) 0.15299(17) 0.3061(2) 0.0367(11) Uani 1 1 d . . . . .
C2 C 0.5407(8) 0.2474(3) 0.5131(3) 0.0583(17) Uani 1 1 d . . . . .
H2 H 0.557285 0.257479 0.552445 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6147(6) 0.1212(2) 0.4215(3) 0.0338(12) Uani 1 1 d . . . . .
C4 C 0.5914(6) 0.1095(2) 0.3601(3) 0.0385(14) Uani 1 1 d . . . . .
C5 C 0.5380(7) 0.1528(2) 0.3184(3) 0.0416(13) Uani 1 1 d . . . . .
H5 H 0.530469 0.145594 0.278388 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4993(7) 0.2041(2) 0.3389(3) 0.0432(15) Uani 1 1 d . . . . .
H6 H 0.460940 0.232155 0.312171 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4506(7) 0.2742(2) 0.4157(3) 0.0407(13) Uani 1 1 d . . . . .
C8 C 0.4609(7) 0.2861(2) 0.4760(3) 0.0517(16) Uani 1 1 d D . . . .
C9 C 0.5783(7) 0.1794(2) 0.4418(3) 0.0366(13) Uani 1 1 d . . . . .
C10 C 0.5140(7) 0.2173(2) 0.3993(3) 0.0380(13) Uani 1 1 d . . . . .
C11 C 0.6865(8) 0.1608(2) 0.5478(3) 0.0576(17) Uani 1 1 d . . . . .
H11A H 0.765213 0.131761 0.532943 0.069 Uiso 1 1 calc R U . . .
H11B H 0.763824 0.184757 0.574248 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5404(10) 0.1350(3) 0.5791(3) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.596028 0.112852 0.611039 0.092 Uiso 1 1 calc R U . . .
H12B H 0.463683 0.163906 0.593999 0.092 Uiso 1 1 calc R U . . .
H12C H 0.465068 0.111066 0.552815 0.092 Uiso 1 1 calc R U . . .
C13 C -0.0449(8) 0.3110(2) 0.2864(3) 0.0446(14) Uani 1 1 d . . . . .
C14 C -0.0279(7) 0.2062(2) 0.2850(2) 0.0392(13) Uani 1 1 d . . . . .
H14 H -0.058811 0.210095 0.244956 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0969(6) 0.0912(2) 0.3916(3) 0.0354(13) Uani 1 1 d . . . . .
C16 C 0.1295(6) 0.0881(2) 0.4533(3) 0.0373(13) Uani 1 1 d . . . . .
C17 C 0.1169(7) 0.1355(2) 0.4898(3) 0.0435(14) Uani 1 1 d . . . . .
H17 H 0.135490 0.132066 0.530332 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0777(7) 0.1856(2) 0.4650(2) 0.0390(13) Uani 1 1 d . . . . .
H18 H 0.072961 0.217279 0.488869 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0137(7) 0.2499(2) 0.3792(3) 0.0366(13) Uani 1 1 d . . . . .
C20 C -0.0155(7) 0.2542(2) 0.3178(2) 0.0348(13) Uani 1 1 d . . . . .
C21 C 0.0443(6) 0.1465(2) 0.3645(3) 0.0319(12) Uani 1 1 d . . . . .
C22 C 0.0427(6) 0.19223(19) 0.4027(2) 0.0338(13) Uani 1 1 d . . . . .
C23 C -0.0258(8) 0.1059(2) 0.2631(3) 0.0482(14) Uani 1 1 d . . . . .
H23A H -0.119944 0.116731 0.232362 0.058 Uiso 1 1 calc R U . . .
H23B H -0.071618 0.073022 0.282743 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1519(7) 0.0904(2) 0.2358(3) 0.0497(15) Uani 1 1 d . . . . .
H24A H 0.127175 0.059950 0.208588 0.060 Uiso 1 1 calc R U . . .
H24B H 0.196579 0.122511 0.215580 0.060 Uiso 1 1 calc R U . . .
H24C H 0.244906 0.078801 0.265963 0.060 Uiso 1 1 calc R U . . .
C25 C 0.4354(8) 0.4463(2) 0.3339(3) 0.0511(15) Uani 1 1 d . . . . .
H25 H 0.496639 0.414614 0.321041 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5042(8) 0.4987(3) 0.3210(3) 0.0551(16) Uani 1 1 d . . . . .
H26 H 0.607568 0.502059 0.299307 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4192(8) 0.5454(3) 0.3404(2) 0.0526(16) Uani 1 1 d . . . . .
H27 H 0.466564 0.581024 0.333054 0.063 Uiso 1 1 calc R U . . .
C28 C 0.1558(8) 0.5861(2) 0.3933(2) 0.0465(15) Uani 1 1 d . . . . .
H28 H 0.199504 0.622642 0.388614 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0015(8) 0.5786(2) 0.4203(2) 0.0470(14) Uani 1 1 d . . . . .
H29 H -0.063292 0.609715 0.434287 0.056 Uiso 1 1 calc R U . . .
C30 C -0.2410(7) 0.5114(2) 0.4545(2) 0.0421(13) Uani 1 1 d . . . . .
H30 H -0.310559 0.540881 0.468469 0.051 Uiso 1 1 calc R U . . .
C31 C -0.2983(7) 0.4568(2) 0.4597(2) 0.0408(13) Uani 1 1 d . . . . .
H31 H -0.409219 0.448532 0.476186 0.049 Uiso 1 1 calc R U . . .
C32 C -0.1883(8) 0.4137(2) 0.4399(2) 0.0445(14) Uani 1 1 d . . . . .
H32 H -0.228272 0.376708 0.444113 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2589(8) 0.5400(2) 0.3716(2) 0.0423(14) Uani 1 1 d . . . . .
C34 C 0.1945(7) 0.4858(2) 0.3804(2) 0.0399(13) Uani 1 1 d . . . . .
C35 C -0.0750(7) 0.5227(2) 0.4276(2) 0.0371(12) Uani 1 1 d . . . . .
C36 C 0.0256(7) 0.4772(2) 0.4088(2) 0.0375(12) Uani 1 1 d . . . . .
O2A O 0.396(4) 0.3383(10) 0.5636(8) 0.095(7) Uani 0.65(5) 1 d . U P A 1
C1A C 0.398(5) 0.3401(8) 0.5026(5) 0.068(7) Uani 0.65(5) 1 d D U P A 1
O2B O 0.484(5) 0.3570(7) 0.5461(11) 0.050(8) Uani 0.35(5) 1 d . U P A 2
C1B C 0.387(8) 0.3381(13) 0.5034(5) 0.055(12) Uani 0.35(5) 1 d D U P A 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 N3 1.807(4) . ?
Se1 N4 1.796(5) . ?
Se2 N6 1.793(4) . ?
Se2 N7 1.781(5) . ?
Co1 O1 2.019(4) . ?
Co1 O3 2.111(3) . ?
Co1 O4 2.034(4) . ?
Co1 O6 2.091(3) . ?
Co1 N1 2.103(4) . ?
Co1 N2 2.111(4) . ?
O1 C1A 1.250(2) . ?
O1 C1B 1.250(2) . ?
O3 C7 1.273(7) . ?
O4 C13 1.251(7) . ?
O5 C13 1.243(7) . ?
O6 C19 1.260(6) . ?
N1 C25 1.331(6) . ?
N1 C34 1.369(6) . ?
N2 C32 1.312(6) . ?
N2 C36 1.378(6) . ?
N3 C3 1.332(6) . ?
N4 C4 1.346(6) . ?
N5 C2 1.366(7) . ?
N5 C9 1.351(7) . ?
N5 C11 1.476(8) . ?
N6 C15 1.328(6) . ?
N7 C16 1.360(7) . ?
N8 C14 1.359(6) . ?
N8 C21 1.356(6) . ?
N8 C23 1.489(6) . ?
C2 H2 0.9300 . ?
C2 C8 1.347(8) . ?
C3 C4 1.429(7) . ?
C3 C9 1.485(7) . ?
C4 C5 1.432(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.338(7) . ?
C6 H6 0.9300 . ?
C6 C10 1.414(8) . ?
C7 C8 1.404(8) . ?
C7 C10 1.481(7) . ?
C8 C1A 1.501(2) . ?
C8 C1B 1.501(2) . ?
C9 C10 1.378(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.452(8) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C20 1.533(8) . ?
C14 H14 0.9300 . ?
C14 C20 1.362(7) . ?
C15 C16 1.414(8) . ?
C15 C21 1.486(7) . ?
C16 C17 1.409(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.335(7) . ?
C18 H18 0.9300 . ?
C18 C22 1.438(8) . ?
C19 C20 1.407(7) . ?
C19 C22 1.476(7) . ?
C21 C22 1.394(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.512(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.355(8) . ?
C27 H27 0.9300 . ?
C27 C33 1.410(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.342(8) . ?
C28 C33 1.432(8) . ?
C29 H29 0.9300 . ?
C29 C35 1.442(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(7) . ?
C30 C35 1.410(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(7) . ?
C34 C36 1.437(7) . ?
C35 C36 1.386(7) . ?
O2A C1A 1.40(2) . ?
O2B C1B 1.24(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
N4 Se1 N3 94.4(2) . . ?
N7 Se2 N6 94.6(2) . . ?
O1 Co1 O3 86.22(16) . . ?
O1 Co1 O4 178.87(15) . . ?
O1 Co1 O6 94.90(15) . . ?
O1 Co1 N1 89.28(17) . . ?
O1 Co1 N2 87.10(16) . . ?
O3 Co1 N2 172.95(17) . . ?
O4 Co1 O3 94.11(15) . . ?
O4 Co1 O6 86.20(14) . . ?
O4 Co1 N1 89.60(16) . . ?
O4 Co1 N2 92.52(16) . . ?
O6 Co1 O3 86.47(13) . . ?
O6 Co1 N1 173.69(16) . . ?
O6 Co1 N2 96.35(14) . . ?
N1 Co1 O3 98.55(16) . . ?
N1 Co1 N2 79.11(16) . . ?
C1A O1 Co1 129.7(6) . . ?
C1B O1 Co1 128.3(12) . . ?
C7 O3 Co1 118.9(3) . . ?
C13 O4 Co1 130.1(4) . . ?
C19 O6 Co1 117.5(3) . . ?
C25 N1 Co1 129.5(4) . . ?
C25 N1 C34 117.0(4) . . ?
C34 N1 Co1 113.5(3) . . ?
C32 N2 Co1 129.3(3) . . ?
C32 N2 C36 117.8(4) . . ?
C36 N2 Co1 112.7(3) . . ?
C3 N3 Se1 105.8(4) . . ?
C4 N4 Se1 105.8(4) . . ?
C2 N5 C11 115.7(5) . . ?
C9 N5 C2 117.7(5) . . ?
C9 N5 C11 126.6(4) . . ?
C15 N6 Se2 105.7(4) . . ?
C16 N7 Se2 106.0(4) . . ?
C14 N8 C23 116.9(5) . . ?
C21 N8 C14 118.1(4) . . ?
C21 N8 C23 124.9(4) . . ?
N5 C2 H2 116.7 . . ?
C8 C2 N5 126.5(6) . . ?
C8 C2 H2 116.7 . . ?
N3 C3 C4 117.2(4) . . ?
N3 C3 C9 124.2(5) . . ?
C4 C3 C9 118.5(5) . . ?
N4 C4 C3 116.7(5) . . ?
N4 C4 C5 121.9(5) . . ?
C3 C4 C5 121.4(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 H5 121.0 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C10 122.9(5) . . ?
C10 C6 H6 118.6 . . ?
O3 C7 C8 125.5(5) . . ?
O3 C7 C10 118.4(5) . . ?
C8 C7 C10 116.1(5) . . ?
C2 C8 C7 118.0(5) . . ?
C2 C8 C1A 116.8(6) . . ?
C2 C8 C1B 116.3(6) . . ?
C7 C8 C1A 125.2(6) . . ?
C7 C8 C1B 125.7(6) . . ?
N5 C9 C3 122.9(5) . . ?
N5 C9 C10 120.8(5) . . ?
C10 C9 C3 116.3(5) . . ?
C6 C10 C7 116.8(5) . . ?
C9 C10 C6 122.7(5) . . ?
C9 C10 C7 120.5(5) . . ?
N5 C11 H11A 109.9 . . ?
N5 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 N5 109.1(5) . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
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 . . ?
O4 C13 C20 117.4(6) . . ?
O5 C13 O4 125.4(5) . . ?
O5 C13 C20 117.1(5) . . ?
N8 C14 H14 117.4 . . ?
N8 C14 C20 125.2(5) . . ?
C20 C14 H14 117.4 . . ?
N6 C15 C16 117.9(5) . . ?
N6 C15 C21 123.4(5) . . ?
C16 C15 C21 118.6(5) . . ?
N7 C16 C15 115.7(5) . . ?
N7 C16 C17 121.7(5) . . ?
C17 C16 C15 122.5(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C22 122.2(5) . . ?
C22 C18 H18 118.9 . . ?
O6 C19 C20 125.1(5) . . ?
O6 C19 C22 119.1(5) . . ?
C20 C19 C22 115.8(5) . . ?
C14 C20 C13 118.2(5) . . ?
C14 C20 C19 119.3(5) . . ?
C19 C20 C13 122.4(5) . . ?
N8 C21 C15 122.8(4) . . ?
N8 C21 C22 121.2(5) . . ?
C22 C21 C15 116.0(5) . . ?
C18 C22 C19 118.0(5) . . ?
C21 C22 C18 121.9(5) . . ?
C21 C22 C19 120.0(5) . . ?
N8 C23 H23A 109.0 . . ?
N8 C23 H23B 109.0 . . ?
N8 C23 C24 112.7(4) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25 118.2 . . ?
N1 C25 C26 123.6(5) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C33 120.0(5) . . ?
C33 C27 H27 120.0 . . ?
C29 C28 H28 118.7 . . ?
C29 C28 C33 122.5(5) . . ?
C33 C28 H28 118.7 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C35 120.3(5) . . ?
C35 C29 H29 119.9 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C35 119.2(5) . . ?
C35 C30 H30 120.4 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
N2 C32 C31 123.9(5) . . ?
N2 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C27 C33 C28 125.0(5) . . ?
C34 C33 C27 117.0(5) . . ?
C34 C33 C28 117.9(5) . . ?
N1 C34 C33 123.0(4) . . ?
N1 C34 C36 116.9(4) . . ?
C33 C34 C36 120.1(5) . . ?
C30 C35 C29 123.7(5) . . ?
C36 C35 C29 118.3(5) . . ?
C36 C35 C30 118.0(4) . . ?
N2 C36 C34 117.1(4) . . ?
N2 C36 C35 122.2(4) . . ?
C35 C36 C34 120.7(4) . . ?
O1 C1A C8 119.2(5) . . ?
O1 C1A O2A 122.4(12) . . ?
O2A C1A C8 114.0(12) . . ?
O1 C1B C8 119.2(5) . . ?
O2B C1B O1 116(3) . . ?
O2B C1B C8 115(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
Se1 N3 C3 C4 0.3(5) . . . . ?
Se1 N3 C3 C9 178.7(4) . . . . ?
Se1 N4 C4 C3 0.6(5) . . . . ?
Se1 N4 C4 C5 -179.9(4) . . . . ?
Se2 N6 C15 C16 1.3(5) . . . . ?
Se2 N6 C15 C21 179.5(3) . . . . ?
Se2 N7 C16 C15 0.0(5) . . . . ?
Se2 N7 C16 C17 -178.2(4) . . . . ?
Co1 O1 C1A C8 12(4) . . . . ?
Co1 O1 C1A O2A -143(2) . . . . ?
Co1 O1 C1B C8 22(7) . . . . ?
Co1 O1 C1B O2B 168(3) . . . . ?
Co1 O3 C7 C8 -33.1(7) . . . . ?
Co1 O3 C7 C10 144.9(3) . . . . ?
Co1 O4 C13 O5 172.4(4) . . . . ?
Co1 O4 C13 C20 -11.5(7) . . . . ?
Co1 O6 C19 C20 -41.9(6) . . . . ?
Co1 O6 C19 C22 136.4(3) . . . . ?
Co1 N1 C25 C26 -176.9(4) . . . . ?
Co1 N1 C34 C33 174.0(4) . . . . ?
Co1 N1 C34 C36 -5.2(6) . . . . ?
Co1 N2 C32 C31 173.1(4) . . . . ?
Co1 N2 C36 C34 7.0(6) . . . . ?
Co1 N2 C36 C35 -173.6(4) . . . . ?
O3 C7 C8 C2 -176.6(5) . . . . ?
O3 C7 C8 C1A 0(2) . . . . ?
O3 C7 C8 C1B 5(3) . . . . ?
O3 C7 C10 C6 -0.1(7) . . . . ?
O3 C7 C10 C9 -178.1(5) . . . . ?
O4 C13 C20 C14 -152.4(5) . . . . ?
O4 C13 C20 C19 31.1(7) . . . . ?
O5 C13 C20 C14 24.1(7) . . . . ?
O5 C13 C20 C19 -152.4(5) . . . . ?
O6 C19 C20 C13 -0.7(7) . . . . ?
O6 C19 C20 C14 -177.2(4) . . . . ?
O6 C19 C22 C18 0.0(6) . . . . ?
O6 C19 C22 C21 -177.0(4) . . . . ?
N1 C25 C26 C27 1.3(9) . . . . ?
N1 C34 C36 N2 -1.3(7) . . . . ?
N1 C34 C36 C35 179.4(5) . . . . ?
N3 Se1 N4 C4 -0.4(3) . . . . ?
N3 C3 C4 N4 -0.6(6) . . . . ?
N3 C3 C4 C5 179.8(4) . . . . ?
N3 C3 C9 N5 2.9(7) . . . . ?
N3 C3 C9 C10 -174.9(4) . . . . ?
N4 Se1 N3 C3 0.0(3) . . . . ?
N4 C4 C5 C6 176.5(4) . . . . ?
N5 C2 C8 C7 -6.0(9) . . . . ?
N5 C2 C8 C1A 176.8(18) . . . . ?
N5 C2 C8 C1B 173(3) . . . . ?
N5 C9 C10 C6 176.4(4) . . . . ?
N5 C9 C10 C7 -5.7(7) . . . . ?
N6 Se2 N7 C16 0.6(3) . . . . ?
N6 C15 C16 N7 -1.0(6) . . . . ?
N6 C15 C16 C17 177.2(4) . . . . ?
N6 C15 C21 N8 5.2(7) . . . . ?
N6 C15 C21 C22 -174.3(4) . . . . ?
N7 Se2 N6 C15 -1.1(3) . . . . ?
N7 C16 C17 C18 176.2(4) . . . . ?
N8 C14 C20 C13 177.5(5) . . . . ?
N8 C14 C20 C19 -5.9(7) . . . . ?
N8 C21 C22 C18 176.5(4) . . . . ?
N8 C21 C22 C19 -6.6(6) . . . . ?
C2 N5 C9 C3 -172.2(5) . . . . ?
C2 N5 C9 C10 5.5(7) . . . . ?
C2 N5 C11 C12 81.5(6) . . . . ?
C2 C8 C1A O1 -170(2) . . . . ?
C2 C8 C1A O2A -13(4) . . . . ?
C2 C8 C1B O1 -175(4) . . . . ?
C2 C8 C1B O2B 39(6) . . . . ?
C3 C4 C5 C6 -4.0(7) . . . . ?
C3 C9 C10 C6 -5.8(7) . . . . ?
C3 C9 C10 C7 172.1(4) . . . . ?
C4 C3 C9 N5 -178.7(4) . . . . ?
C4 C3 C9 C10 3.4(6) . . . . ?
C4 C5 C6 C10 1.8(7) . . . . ?
C5 C6 C10 C7 -174.7(5) . . . . ?
C5 C6 C10 C9 3.2(8) . . . . ?
C7 C8 C1A O1 13(4) . . . . ?
C7 C8 C1A O2A 171(2) . . . . ?
C7 C8 C1B O1 3(7) . . . . ?
C7 C8 C1B O2B -142(3) . . . . ?
C8 C7 C10 C6 178.1(4) . . . . ?
C8 C7 C10 C9 0.1(7) . . . . ?
C9 N5 C2 C8 0.5(9) . . . . ?
C9 N5 C11 C12 -100.4(6) . . . . ?
C9 C3 C4 N4 -179.1(4) . . . . ?
C9 C3 C4 C5 1.3(7) . . . . ?
C10 C7 C8 C2 5.4(7) . . . . ?
C10 C7 C8 C1A -178(2) . . . . ?
C10 C7 C8 C1B -173(3) . . . . ?
C11 N5 C2 C8 178.8(6) . . . . ?
C11 N5 C9 C3 9.7(8) . . . . ?
C11 N5 C9 C10 -172.6(5) . . . . ?
C14 N8 C21 C15 -174.0(4) . . . . ?
C14 N8 C21 C22 5.5(6) . . . . ?
C14 N8 C23 C24 91.1(6) . . . . ?
C15 C16 C17 C18 -1.9(7) . . . . ?
C15 C21 C22 C18 -4.0(6) . . . . ?
C15 C21 C22 C19 172.9(4) . . . . ?
C16 C15 C21 N8 -176.6(4) . . . . ?
C16 C15 C21 C22 3.9(6) . . . . ?
C16 C17 C18 C22 1.9(7) . . . . ?
C17 C18 C22 C19 -175.8(4) . . . . ?
C17 C18 C22 C21 1.2(7) . . . . ?
C20 C19 C22 C18 178.5(4) . . . . ?
C20 C19 C22 C21 1.5(6) . . . . ?
C21 N8 C14 C20 0.8(7) . . . . ?
C21 N8 C23 C24 -92.1(6) . . . . ?
C21 C15 C16 N7 -179.2(4) . . . . ?
C21 C15 C16 C17 -1.1(7) . . . . ?
C22 C19 C20 C13 -179.1(4) . . . . ?
C22 C19 C20 C14 4.4(6) . . . . ?
C23 N8 C14 C20 177.9(5) . . . . ?
C23 N8 C21 C15 9.2(7) . . . . ?
C23 N8 C21 C22 -171.3(4) . . . . ?
C25 N1 C34 C33 -5.3(7) . . . . ?
C25 N1 C34 C36 175.5(5) . . . . ?
C25 C26 C27 C33 -2.1(9) . . . . ?
C26 C27 C33 C28 -179.0(5) . . . . ?
C26 C27 C33 C34 -0.7(8) . . . . ?
C27 C33 C34 N1 4.5(8) . . . . ?
C27 C33 C34 C36 -176.3(5) . . . . ?
C28 C29 C35 C30 -178.8(5) . . . . ?
C28 C29 C35 C36 3.1(7) . . . . ?
C28 C33 C34 N1 -177.1(5) . . . . ?
C28 C33 C34 C36 2.1(8) . . . . ?
C29 C28 C33 C27 176.6(6) . . . . ?
C29 C28 C33 C34 -1.7(8) . . . . ?
C29 C35 C36 N2 177.9(5) . . . . ?
C29 C35 C36 C34 -2.7(7) . . . . ?
C30 C31 C32 N2 -0.6(9) . . . . ?
C30 C35 C36 N2 -0.2(7) . . . . ?
C30 C35 C36 C34 179.2(5) . . . . ?
C31 C30 C35 C29 -179.5(5) . . . . ?
C31 C30 C35 C36 -1.5(7) . . . . ?
C32 N2 C36 C34 -177.9(5) . . . . ?
C32 N2 C36 C35 1.4(7) . . . . ?
C33 C28 C29 C35 -0.9(8) . . . . ?
C33 C34 C36 N2 179.5(5) . . . . ?
C33 C34 C36 C35 0.1(8) . . . . ?
C34 N1 C25 C26 2.3(8) . . . . ?
C35 C30 C31 C32 1.9(8) . . . . ?
C36 N2 C32 C31 -1.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were
found in a volume of 904Å^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.
;
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 -0.731 -0.182 0.325 225.5 66.9 '7 H2O'
2 0.005 0.182 0.675 225.5 65.1 '7 H2O'
3 -0.585 0.318 0.175 225.5 65.4 '7 H2O'
4 0.731 0.682 0.825 225.5 66.7 '7 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Ni
_database_code_depnum_ccdc_archive 'CCDC 2003478'
loop_
_audit_author_name
_audit_author_address
'Julia Koziskova'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 N8 Ni O6 Se2, 7[H2O]'
_chemical_formula_sum            'C36 H38 N8 Ni O13 Se2'
_chemical_formula_weight         1007.37
_chemical_melting_point          ?
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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.35306(19)
_cell_length_b                   23.6850(5)
_cell_length_c                   22.9755(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.681(3)
_cell_angle_gamma                90
_cell_volume                     3993.10(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0190
_cell_measurement_theta_min      2.7830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.820
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            147443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2170
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             8164
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.017
_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)+(0.0672P)²+1.9252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-C1A \\sim C1B-O2B
 with sigma of 0.02
3. Rigid bond restraints
 O2A, C1A, O2B, C1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2A \\sim C1A \\sim O2B \\sim C1B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C8 \\sim O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(O2B)=Sof(C1B)=1-FVAR(1)
 Sof(O2A)=Sof(C1A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C14(H14), C17(H17), C18(H18), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.68035(5) 0.02010(2) 0.40795(2) 0.06195(15) Uani 1 1 d . . . . .
Se2 Se 0.17981(6) -0.01077(2) 0.41591(2) 0.07020(16) Uani 1 1 d . . . . .
Ni1 Ni 0.16586(6) 0.36155(2) 0.39211(2) 0.05048(15) Uani 1 1 d . . . . .
O1 O 0.2871(4) 0.37340(11) 0.47157(13) 0.0617(7) Uani 1 1 d . U . . .
O3 O 0.3802(4) 0.30881(11) 0.37417(12) 0.0584(7) Uani 1 1 d . . . . .
O4 O 0.0399(4) 0.35164(10) 0.31120(12) 0.0619(7) Uani 1 1 d . . . . .
O5 O -0.1220(6) 0.30822(13) 0.24110(15) 0.0991(12) Uani 1 1 d . . . . .
O6 O 0.0301(4) 0.28987(10) 0.41657(11) 0.0555(6) Uani 1 1 d . . . . .
N1 N 0.2829(4) 0.43579(12) 0.36548(14) 0.0531(8) Uani 1 1 d . . . . .
N2 N -0.0302(4) 0.41867(12) 0.41568(13) 0.0517(7) Uani 1 1 d . . . . .
N3 N 0.6598(4) 0.08056(13) 0.45418(14) 0.0558(8) Uani 1 1 d . . . . .
N4 N 0.6218(4) 0.05842(14) 0.34266(15) 0.0623(9) Uani 1 1 d . . . . .
N5 N 0.5946(4) 0.19730(13) 0.49645(14) 0.0558(8) Uani 1 1 d . . . . .
N6 N 0.1193(4) 0.04281(13) 0.36403(15) 0.0601(8) Uani 1 1 d . . . . .
N7 N 0.1772(4) 0.03569(14) 0.47683(16) 0.0640(9) Uani 1 1 d . . . . .
N8 N 0.0107(4) 0.15193(12) 0.30869(13) 0.0498(7) Uani 1 1 d . . . . .
C2 C 0.5370(5) 0.24854(16) 0.51100(18) 0.0573(10) Uani 1 1 d . . . . .
H2 H 0.551807 0.258346 0.550212 0.069 Uiso 1 1 calc R . . . .
C3 C 0.6122(5) 0.12388(15) 0.41926(17) 0.0488(9) Uani 1 1 d . . . . .
C4 C 0.5919(5) 0.11154(17) 0.35791(17) 0.0533(9) Uani 1 1 d . . . . .
C5 C 0.5400(5) 0.15458(18) 0.31624(18) 0.0602(10) Uani 1 1 d . . . . .
H5 H 0.534499 0.147079 0.276431 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4997(5) 0.20597(16) 0.33625(17) 0.0543(9) Uani 1 1 d . . . . .
H6 H 0.462183 0.233638 0.309382 0.065 Uiso 1 1 calc R . . . .
C7 C 0.4464(5) 0.27545(15) 0.41352(17) 0.0509(9) Uani 1 1 d . . . . .
C8 C 0.4591(5) 0.28768(16) 0.47433(17) 0.0536(9) Uani 1 1 d . U . . .
C9 C 0.5751(4) 0.18107(15) 0.43939(17) 0.0487(9) Uani 1 1 d . . . . .
C10 C 0.5116(4) 0.22046(15) 0.39706(17) 0.0491(9) Uani 1 1 d . . . . .
C11 C 0.6786(6) 0.1632(2) 0.54528(19) 0.0711(12) Uani 1 1 d . . . . .
H11A H 0.757686 0.134774 0.530012 0.085 Uiso 1 1 calc R . . . .
H11B H 0.752197 0.187426 0.571407 0.085 Uiso 1 1 calc R . . . .
C12 C 0.5381(7) 0.1358(2) 0.5774(2) 0.0960(17) Uani 1 1 d . . . . .
H12A H 0.476272 0.107997 0.553044 0.144 Uiso 1 1 calc GR . . . .
H12B H 0.452105 0.163550 0.588829 0.144 Uiso 1 1 calc GR . . . .
H12C H 0.593546 0.117832 0.611578 0.144 Uiso 1 1 calc GR . . . .
C13 C -0.0319(6) 0.30799(17) 0.28893(19) 0.0614(10) Uani 1 1 d . . . . .
C14 C -0.0145(5) 0.20491(16) 0.28781(18) 0.0577(10) Uani 1 1 d . . . . .
H14 H -0.039136 0.208850 0.247809 0.069 Uiso 1 1 calc R . . . .
C15 C 0.0983(5) 0.09027(14) 0.39375(17) 0.0483(9) Uani 1 1 d . . . . .
C16 C 0.1324(5) 0.08651(16) 0.45617(17) 0.0526(9) Uani 1 1 d . . . . .
C17 C 0.1181(5) 0.13491(16) 0.49206(17) 0.0550(9) Uani 1 1 d . . . . .
H17 H 0.133495 0.132046 0.532442 0.066 Uiso 1 1 calc R . . . .
C18 C 0.0816(5) 0.18509(15) 0.46625(16) 0.0522(9) Uani 1 1 d . . . . .
H18 H 0.076644 0.217015 0.489665 0.063 Uiso 1 1 calc R . . . .
C19 C 0.0235(5) 0.24821(14) 0.38208(16) 0.0475(8) Uani 1 1 d . . . . .
C20 C -0.0070(5) 0.25249(15) 0.32002(16) 0.0523(9) Uani 1 1 d . . . . .
C21 C 0.0511(4) 0.14467(14) 0.36785(16) 0.0438(8) Uani 1 1 d . . . . .
C22 C 0.0501(4) 0.19156(14) 0.40449(15) 0.0435(8) Uani 1 1 d . . . . .
C23 C -0.0152(5) 0.10468(16) 0.26546(18) 0.0579(10) Uani 1 1 d . . . . .
H23A H -0.106314 0.115658 0.235165 0.070 Uiso 1 1 calc R . . . .
H23B H -0.060391 0.071690 0.284978 0.070 Uiso 1 1 calc R . . . .
C24 C 0.1580(6) 0.08958(19) 0.2380(2) 0.0738(12) Uani 1 1 d . . . . .
H24A H 0.135344 0.058882 0.211206 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.248452 0.078490 0.267771 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.200904 0.121702 0.217390 0.111 Uiso 1 1 calc GR . . . .
C25 C 0.4325(6) 0.44306(18) 0.33797(19) 0.0659(11) Uani 1 1 d . . . . .
H25 H 0.496613 0.411366 0.326988 0.079 Uiso 1 1 calc R . . . .
C26 C 0.4989(7) 0.4963(2) 0.3246(2) 0.0795(14) Uani 1 1 d . . . . .
H26 H 0.602437 0.499713 0.303665 0.095 Uiso 1 1 calc R . . . .
C27 C 0.4108(7) 0.54321(19) 0.3424(2) 0.0747(13) Uani 1 1 d . . . . .
H27 H 0.456293 0.578948 0.334953 0.090 Uiso 1 1 calc R . . . .
C28 C 0.1462(7) 0.58340(17) 0.39199(19) 0.0674(12) Uani 1 1 d . . . . .
H28 H 0.186910 0.620124 0.386794 0.081 Uiso 1 1 calc R . . . .
C29 C -0.0100(7) 0.57482(16) 0.41797(19) 0.0679(12) Uani 1 1 d . . . . .
H29 H -0.075595 0.605770 0.430107 0.081 Uiso 1 1 calc R . . . .
C30 C -0.2372(6) 0.50764(18) 0.45407(19) 0.0647(11) Uani 1 1 d . . . . .
H30 H -0.306910 0.537093 0.467520 0.078 Uiso 1 1 calc R . . . .
C31 C -0.2918(6) 0.45314(19) 0.4606(2) 0.0676(11) Uani 1 1 d . . . . .
H31 H -0.400103 0.445056 0.477617 0.081 Uiso 1 1 calc R . . . .
C32 C -0.1836(5) 0.41004(17) 0.44144(18) 0.0602(10) Uani 1 1 d . . . . .
H32 H -0.220775 0.372996 0.446970 0.072 Uiso 1 1 calc R . . . .
C33 C 0.2513(6) 0.53724(16) 0.37215(18) 0.0595(10) Uani 1 1 d . . . . .
C34 C 0.1898(5) 0.48201(14) 0.38126(16) 0.0495(9) Uani 1 1 d . . . . .
C35 C -0.0780(6) 0.51897(15) 0.42743(17) 0.0548(10) Uani 1 1 d . . . . .
C36 C 0.0237(5) 0.47320(14) 0.40910(16) 0.0491(9) Uani 1 1 d . . . . .
O2A O 0.392(7) 0.3427(15) 0.5609(9) 0.105(9) Uani 0.35(4) 1 d D U P A 1
C1A C 0.420(5) 0.3414(11) 0.5041(13) 0.065(7) Uani 0.35(4) 1 d D U P A 1
O2B O 0.478(2) 0.3570(4) 0.5476(7) 0.085(4) Uani 0.65(4) 1 d D U P A 2
C1B C 0.381(3) 0.3434(6) 0.4988(5) 0.063(4) Uani 0.65(4) 1 d D U P A 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 N3 1.795(3) . ?
Se1 N4 1.782(4) . ?
Se2 N6 1.778(3) . ?
Se2 N7 1.782(4) . ?
Ni1 O1 1.999(3) . ?
Ni1 O3 2.073(3) . ?
Ni1 O4 2.037(3) . ?
Ni1 O6 2.066(2) . ?
Ni1 N1 2.068(3) . ?
Ni1 N2 2.074(3) . ?
O1 C1A 1.41(3) . ?
O1 C1B 1.149(18) . ?
O3 C7 1.274(4) . ?
O4 C13 1.255(5) . ?
O5 C13 1.246(5) . ?
O6 C19 1.265(4) . ?
N1 C25 1.314(5) . ?
N1 C34 1.353(5) . ?
N2 C32 1.323(5) . ?
N2 C36 1.362(4) . ?
N3 C3 1.335(5) . ?
N4 C4 1.328(5) . ?
N5 C2 1.335(5) . ?
N5 C9 1.365(5) . ?
N5 C11 1.484(5) . ?
N6 C15 1.329(5) . ?
N7 C16 1.328(5) . ?
N8 C14 1.352(5) . ?
N8 C21 1.383(5) . ?
N8 C23 1.500(4) . ?
C2 C8 1.355(5) . ?
C3 C4 1.438(5) . ?
C3 C9 1.463(5) . ?
C4 C5 1.433(6) . ?
C5 C6 1.341(5) . ?
C6 C10 1.436(5) . ?
C7 C8 1.424(5) . ?
C7 C10 1.447(5) . ?
C8 C1A 1.48(3) . ?
C8 C1B 1.557(15) . ?
C9 C10 1.406(5) . ?
C11 C12 1.460(7) . ?
C13 C20 1.502(5) . ?
C14 C20 1.347(5) . ?
C15 C16 1.443(5) . ?
C15 C21 1.452(5) . ?
C16 C17 1.420(5) . ?
C17 C18 1.347(5) . ?
C18 C22 1.431(5) . ?
C19 C20 1.433(5) . ?
C19 C22 1.446(5) . ?
C21 C22 1.394(5) . ?
C23 C24 1.501(6) . ?
C25 C26 1.393(6) . ?
C26 C27 1.363(7) . ?
C27 C33 1.402(6) . ?
C28 C29 1.344(6) . ?
C28 C33 1.430(6) . ?
C29 C35 1.436(5) . ?
C30 C31 1.363(6) . ?
C30 C35 1.382(6) . ?
C31 C32 1.383(6) . ?
C33 C34 1.404(5) . ?
C34 C36 1.430(5) . ?
C35 C36 1.397(5) . ?
O2A C1A 1.333(18) . ?
O2B C1B 1.327(12) . ?

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
N4 Se1 N3 93.84(15) . . ?
N6 Se2 N7 94.07(15) . . ?
O1 Ni1 O3 88.06(11) . . ?
O1 Ni1 O4 178.47(11) . . ?
O1 Ni1 O6 93.54(11) . . ?
O1 Ni1 N1 88.92(12) . . ?
O1 Ni1 N2 86.94(12) . . ?
O3 Ni1 N2 174.24(11) . . ?
O4 Ni1 O3 93.22(11) . . ?
O4 Ni1 O6 87.37(10) . . ?
O4 Ni1 N1 90.09(11) . . ?
O4 Ni1 N2 91.75(11) . . ?
O6 Ni1 O3 86.89(10) . . ?
O6 Ni1 N1 175.70(11) . . ?
O6 Ni1 N2 96.26(11) . . ?
N1 Ni1 O3 96.73(11) . . ?
N1 Ni1 N2 80.34(12) . . ?
C1A O1 Ni1 131.3(13) . . ?
C1B O1 Ni1 128.9(5) . . ?
C7 O3 Ni1 119.6(2) . . ?
C13 O4 Ni1 128.5(2) . . ?
C19 O6 Ni1 118.1(2) . . ?
C25 N1 Ni1 129.1(3) . . ?
C25 N1 C34 118.4(3) . . ?
C34 N1 Ni1 112.4(2) . . ?
C32 N2 Ni1 130.0(3) . . ?
C32 N2 C36 117.3(3) . . ?
C36 N2 Ni1 112.2(2) . . ?
C3 N3 Se1 106.6(3) . . ?
C4 N4 Se1 107.2(3) . . ?
C2 N5 C9 118.8(3) . . ?
C2 N5 C11 115.4(3) . . ?
C9 N5 C11 125.8(3) . . ?
C15 N6 Se2 107.0(3) . . ?
C16 N7 Se2 107.1(3) . . ?
C14 N8 C21 118.7(3) . . ?
C14 N8 C23 116.7(3) . . ?
C21 N8 C23 124.6(3) . . ?
N5 C2 C8 126.5(4) . . ?
N3 C3 C4 116.1(3) . . ?
N3 C3 C9 124.7(4) . . ?
C4 C3 C9 119.2(3) . . ?
N4 C4 C3 116.3(4) . . ?
N4 C4 C5 122.6(4) . . ?
C5 C4 C3 121.1(3) . . ?
C6 C5 C4 118.1(4) . . ?
C5 C6 C10 123.3(4) . . ?
O3 C7 C8 124.6(3) . . ?
O3 C7 C10 119.4(3) . . ?
C8 C7 C10 116.0(3) . . ?
C2 C8 C7 118.0(3) . . ?
C2 C8 C1A 112.8(11) . . ?
C2 C8 C1B 120.4(6) . . ?
C7 C8 C1A 128.7(11) . . ?
C7 C8 C1B 121.6(6) . . ?
N5 C9 C3 123.7(3) . . ?
N5 C9 C10 119.2(3) . . ?
C10 C9 C3 117.1(3) . . ?
C6 C10 C7 118.0(3) . . ?
C9 C10 C6 120.8(3) . . ?
C9 C10 C7 121.2(3) . . ?
C12 C11 N5 110.5(4) . . ?
O4 C13 C20 119.5(4) . . ?
O5 C13 O4 122.8(4) . . ?
O5 C13 C20 117.7(4) . . ?
C20 C14 N8 125.6(4) . . ?
N6 C15 C16 116.1(3) . . ?
N6 C15 C21 124.9(3) . . ?
C16 C15 C21 118.9(3) . . ?
N7 C16 C15 115.8(4) . . ?
N7 C16 C17 123.4(4) . . ?
C17 C16 C15 120.8(3) . . ?
C18 C17 C16 118.5(4) . . ?
C17 C18 C22 123.1(3) . . ?
O6 C19 C20 124.5(3) . . ?
O6 C19 C22 120.1(3) . . ?
C20 C19 C22 115.4(3) . . ?
C14 C20 C13 118.1(4) . . ?
C14 C20 C19 119.1(3) . . ?
C19 C20 C13 122.8(3) . . ?
N8 C21 C15 122.9(3) . . ?
N8 C21 C22 119.0(3) . . ?
C22 C21 C15 118.0(3) . . ?
C18 C22 C19 117.5(3) . . ?
C21 C22 C18 120.4(3) . . ?
C21 C22 C19 122.0(3) . . ?
N8 C23 C24 112.4(3) . . ?
N1 C25 C26 122.7(4) . . ?
C27 C26 C25 119.5(4) . . ?
C26 C27 C33 119.5(4) . . ?
C29 C28 C33 121.4(4) . . ?
C28 C29 C35 121.5(4) . . ?
C31 C30 C35 119.7(4) . . ?
C30 C31 C32 119.0(4) . . ?
N2 C32 C31 123.5(4) . . ?
C27 C33 C28 124.3(4) . . ?
C27 C33 C34 117.0(4) . . ?
C34 C33 C28 118.6(4) . . ?
N1 C34 C33 122.7(4) . . ?
N1 C34 C36 117.6(3) . . ?
C33 C34 C36 119.7(3) . . ?
C30 C35 C29 124.0(4) . . ?
C30 C35 C36 117.9(4) . . ?
C36 C35 C29 118.1(4) . . ?
N2 C36 C34 116.8(3) . . ?
N2 C36 C35 122.5(4) . . ?
C35 C36 C34 120.7(3) . . ?
O1 C1A C8 111(2) . . ?
O2A C1A O1 111(2) . . ?
O2A C1A C8 121(2) . . ?
O1 C1B C8 123.4(8) . . ?
O1 C1B O2B 125.6(11) . . ?
O2B C1B C8 108.7(16) . . ?

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 177.9(3) . . . . ?
Se1 N4 C4 C3 -0.3(4) . . . . ?
Se1 N4 C4 C5 -179.5(3) . . . . ?
Se2 N6 C15 C16 1.4(4) . . . . ?
Se2 N6 C15 C21 179.1(3) . . . . ?
Se2 N7 C16 C15 0.5(4) . . . . ?
Se2 N7 C16 C17 -179.4(3) . . . . ?
Ni1 O1 C1A C8 -6(3) . . . . ?
Ni1 O1 C1A O2A -145(3) . . . . ?
Ni1 O1 C1B C8 9(2) . . . . ?
Ni1 O1 C1B O2B 169.7(19) . . . . ?
Ni1 O3 C7 C8 -33.7(5) . . . . ?
Ni1 O3 C7 C10 145.1(3) . . . . ?
Ni1 O4 C13 O5 172.3(3) . . . . ?
Ni1 O4 C13 C20 -8.8(6) . . . . ?
Ni1 O6 C19 C20 -41.2(4) . . . . ?
Ni1 O6 C19 C22 138.0(3) . . . . ?
Ni1 N1 C25 C26 -177.6(3) . . . . ?
Ni1 N1 C34 C33 174.7(3) . . . . ?
Ni1 N1 C34 C36 -4.3(4) . . . . ?
Ni1 N2 C32 C31 172.4(3) . . . . ?
Ni1 N2 C36 C34 7.4(4) . . . . ?
Ni1 N2 C36 C35 -173.7(3) . . . . ?
O3 C7 C8 C2 -178.4(4) . . . . ?
O3 C7 C8 C1A -7.2(19) . . . . ?
O3 C7 C8 C1B 3.3(10) . . . . ?
O3 C7 C10 C6 0.5(5) . . . . ?
O3 C7 C10 C9 -176.0(3) . . . . ?
O4 C13 C20 C14 -152.7(4) . . . . ?
O4 C13 C20 C19 27.5(6) . . . . ?
O5 C13 C20 C14 26.2(6) . . . . ?
O5 C13 C20 C19 -153.6(4) . . . . ?
O6 C19 C20 C13 1.0(6) . . . . ?
O6 C19 C20 C14 -178.8(4) . . . . ?
O6 C19 C22 C18 0.6(5) . . . . ?
O6 C19 C22 C21 -177.4(3) . . . . ?
N1 C25 C26 C27 2.7(7) . . . . ?
N1 C34 C36 N2 -2.1(5) . . . . ?
N1 C34 C36 C35 179.0(3) . . . . ?
N3 Se1 N4 C4 0.1(3) . . . . ?
N3 C3 C4 N4 0.3(5) . . . . ?
N3 C3 C4 C5 179.6(3) . . . . ?
N3 C3 C9 N5 3.6(6) . . . . ?
N3 C3 C9 C10 -174.7(3) . . . . ?
N4 Se1 N3 C3 0.1(2) . . . . ?
N4 C4 C5 C6 175.1(4) . . . . ?
N5 C2 C8 C7 -4.4(6) . . . . ?
N5 C2 C8 C1A -176.9(15) . . . . ?
N5 C2 C8 C1B 173.9(9) . . . . ?
N5 C9 C10 C6 176.2(3) . . . . ?
N5 C9 C10 C7 -7.4(5) . . . . ?
N6 Se2 N7 C16 0.3(3) . . . . ?
N6 C15 C16 N7 -1.3(5) . . . . ?
N6 C15 C16 C17 178.6(3) . . . . ?
N6 C15 C21 N8 4.5(5) . . . . ?
N6 C15 C21 C22 -174.3(3) . . . . ?
N7 Se2 N6 C15 -1.0(3) . . . . ?
N7 C16 C17 C18 176.3(3) . . . . ?
N8 C14 C20 C13 177.8(4) . . . . ?
N8 C14 C20 C19 -2.4(6) . . . . ?
N8 C21 C22 C18 176.6(3) . . . . ?
N8 C21 C22 C19 -5.4(5) . . . . ?
C2 N5 C9 C3 -172.2(3) . . . . ?
C2 N5 C9 C10 6.0(5) . . . . ?
C2 N5 C11 C12 81.9(5) . . . . ?
C2 C8 C1A O1 -159.9(13) . . . . ?
C2 C8 C1A O2A -26(5) . . . . ?
C2 C8 C1B O1 -166.1(13) . . . . ?
C2 C8 C1B O2B 30(2) . . . . ?
C3 C4 C5 C6 -4.1(5) . . . . ?
C3 C9 C10 C6 -5.4(5) . . . . ?
C3 C9 C10 C7 171.0(3) . . . . ?
C4 C3 C9 N5 -178.4(3) . . . . ?
C4 C3 C9 C10 3.3(5) . . . . ?
C4 C5 C6 C10 2.1(6) . . . . ?
C5 C6 C10 C7 -173.7(4) . . . . ?
C5 C6 C10 C9 2.8(6) . . . . ?
C7 C8 C1A O1 29(3) . . . . ?
C7 C8 C1A O2A 162(4) . . . . ?
C7 C8 C1B O1 12(2) . . . . ?
C7 C8 C1B O2B -151.3(14) . . . . ?
C8 C7 C10 C6 179.3(3) . . . . ?
C8 C7 C10 C9 2.8(5) . . . . ?
C9 N5 C2 C8 -0.2(6) . . . . ?
C9 N5 C11 C12 -99.2(5) . . . . ?
C9 C3 C4 N4 -177.9(3) . . . . ?
C9 C3 C4 C5 1.4(5) . . . . ?
C10 C7 C8 C2 2.8(5) . . . . ?
C10 C7 C8 C1A 174.0(18) . . . . ?
C10 C7 C8 C1B -175.5(9) . . . . ?
C11 N5 C2 C8 178.8(4) . . . . ?
C11 N5 C9 C3 8.9(6) . . . . ?
C11 N5 C9 C10 -172.8(4) . . . . ?
C14 N8 C21 C15 -173.7(3) . . . . ?
C14 N8 C21 C22 5.1(5) . . . . ?
C14 N8 C23 C24 90.1(4) . . . . ?
C15 C16 C17 C18 -3.5(5) . . . . ?
C15 C21 C22 C18 -4.5(5) . . . . ?
C15 C21 C22 C19 173.4(3) . . . . ?
C16 C15 C21 N8 -177.9(3) . . . . ?
C16 C15 C21 C22 3.3(5) . . . . ?
C16 C17 C18 C22 2.3(6) . . . . ?
C17 C18 C22 C19 -176.2(3) . . . . ?
C17 C18 C22 C21 1.8(5) . . . . ?
C20 C19 C22 C18 179.8(3) . . . . ?
C20 C19 C22 C21 1.8(5) . . . . ?
C21 N8 C14 C20 -1.2(6) . . . . ?
C21 N8 C23 C24 -92.5(4) . . . . ?
C21 C15 C16 N7 -179.1(3) . . . . ?
C21 C15 C16 C17 0.8(5) . . . . ?
C22 C19 C20 C13 -178.2(3) . . . . ?
C22 C19 C20 C14 2.0(5) . . . . ?
C23 N8 C14 C20 176.3(4) . . . . ?
C23 N8 C21 C15 8.9(5) . . . . ?
C23 N8 C21 C22 -172.3(3) . . . . ?
C25 N1 C34 C33 -3.4(6) . . . . ?
C25 N1 C34 C36 177.6(4) . . . . ?
C25 C26 C27 C33 -2.2(7) . . . . ?
C26 C27 C33 C28 -178.9(4) . . . . ?
C26 C27 C33 C34 -0.7(6) . . . . ?
C27 C33 C34 N1 3.6(6) . . . . ?
C27 C33 C34 C36 -177.4(4) . . . . ?
C28 C29 C35 C30 179.8(4) . . . . ?
C28 C29 C35 C36 0.4(6) . . . . ?
C28 C33 C34 N1 -178.1(4) . . . . ?
C28 C33 C34 C36 0.9(5) . . . . ?
C29 C28 C33 C27 177.0(4) . . . . ?
C29 C28 C33 C34 -1.1(6) . . . . ?
C29 C35 C36 N2 -179.4(4) . . . . ?
C29 C35 C36 C34 -0.6(5) . . . . ?
C30 C31 C32 N2 -1.5(7) . . . . ?
C30 C35 C36 N2 1.2(6) . . . . ?
C30 C35 C36 C34 -180.0(4) . . . . ?
C31 C30 C35 C29 179.3(4) . . . . ?
C31 C30 C35 C36 -1.3(6) . . . . ?
C32 N2 C36 C34 180.0(3) . . . . ?
C32 N2 C36 C35 -1.2(5) . . . . ?
C33 C28 C29 C35 0.5(7) . . . . ?
C33 C34 C36 N2 178.8(3) . . . . ?
C33 C34 C36 C35 -0.1(5) . . . . ?
C34 N1 C25 C26 0.2(6) . . . . ?
C35 C30 C31 C32 1.5(6) . . . . ?
C36 N2 C32 C31 1.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 268 electrons were
found in a volume of 1000Å^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.
;
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 -0.882 -0.182 0.326 250.0 67.0 '7 H2O'
2 -0.828 0.182 0.674 250.0 63.3 '7 H2O'
3 -0.570 0.318 0.174 250.0 65.0 '7 H2O'
4 -0.531 0.682 0.826 250.0 65.3 '7 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
