# 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 2024

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2248205'
loop_
_audit_author_name
_audit_author_address
'Felipe Terra Martins'
;UFG
Brazil
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-12-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 N12 Na6 Ni3 O28 S6'
_chemical_formula_weight         1509.00

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.345(15)
_cell_length_b                   10.413(5)
_cell_length_c                   18.328(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.632(15)
_cell_angle_gamma                90
_cell_volume                     5443(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    26745
_cell_measurement_theta_min      2.082
_cell_measurement_theta_max      25.070

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'Bruker PHOTON II CPA'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            26745
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4811
_reflns_number_gt                3666
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1015P)²+31.8898P] 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         4811
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1820
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.004
_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
Ni2 Ni 0.5000 0.47342(9) 0.2500 0.0147(3) Uani 1 2 d S T P . .
Ni1 Ni 0.35722(2) 0.48163(7) 0.21115(4) 0.0173(2) Uani 1 1 d . . . . .
S1 S 0.41663(5) 0.79015(15) 0.34325(8) 0.0310(4) Uani 1 1 d . . . . .
S2 S 0.59817(6) 0.4565(2) 0.48983(8) 0.0427(5) Uani 1 1 d . . . . .
S3 S 0.41304(8) 0.14031(18) 0.32491(16) 0.0686(8) Uani 1 1 d . . . . .
Na3 Na 0.66883(9) -0.0147(2) 0.42962(14) 0.0350(6) Uani 1 1 d . . . . .
Na2 Na 0.23675(8) 0.2165(3) 0.19924(14) 0.0374(6) Uani 1 1 d . . . . .
Na1 Na 0.28430(9) 0.2733(3) 0.43324(13) 0.0461(7) Uani 1 1 d . . . . .
O9 O 0.35965(13) 0.2887(4) 0.3975(2) 0.0298(10) Uani 1 1 d . . . . .
O2 O 0.30233(13) 0.7667(4) 0.0649(2) 0.0280(9) Uani 1 1 d . . . . .
O4 O 0.69592(14) 0.1309(4) 0.3520(2) 0.0330(10) Uani 1 1 d . . . . .
O6 O 0.63301(15) 0.1968(4) 0.4361(2) 0.0355(11) Uani 1 1 d . . . . .
O3 O 0.37229(14) 0.8624(4) 0.1807(2) 0.0341(10) Uani 1 1 d . . . . .
O1 O 0.31555(13) 0.5750(4) 0.1187(2) 0.0242(9) Uani 1 1 d . . . . .
N6 N 0.46120(14) 0.3162(4) 0.2803(2) 0.0188(10) Uani 1 1 d . . . . .
N5 N 0.39286(14) 0.3969(4) 0.3125(2) 0.0192(10) Uani 1 1 d . . . . .
O5 O 0.31157(13) 0.3271(4) 0.1957(2) 0.0253(9) Uani 1 1 d . . . . .
O7 O 0.32002(13) 0.5560(4) 0.2843(2) 0.0268(9) Uani 1 1 d . . . . .
N3 N 0.54439(14) 0.4868(4) 0.3591(2) 0.0171(10) Uani 1 1 d . . . . .
N2 N 0.46397(14) 0.6103(4) 0.3004(2) 0.0160(9) Uani 1 1 d . . . . .
N4 N 0.61350(14) 0.3707(4) 0.3575(2) 0.0173(10) Uani 1 1 d . . . . .
N1 N 0.39272(14) 0.6517(4) 0.2121(2) 0.0185(10) Uani 1 1 d . . . . .
O8 O 0.29076(15) 0.4682(5) 0.3742(3) 0.0386(11) Uani 1 1 d . . . . .
O5W O 0.74872(17) 0.0374(5) 0.5032(3) 0.0508(13) Uani 1 1 d . . . . .
H9W H 0.7771 0.0318 0.5452 0.076 Uiso 1 1 d R U . . .
H10W H 0.7619 0.0349 0.4666 0.076 Uiso 1 1 d R U . . .
O3W O 0.27168(18) 0.1229(6) 0.3326(3) 0.0583(14) Uani 1 1 d . . . . .
H5W H 0.2465 0.0999 0.3580 0.087 Uiso 1 1 d R U . . .
H6W H 0.2762 0.0411 0.3082 0.087 Uiso 1 1 d R U . . .
C3 C 0.42585(17) 0.6800(5) 0.2768(3) 0.0182(11) Uani 1 1 d . . . . .
C6 C 0.52743(17) 0.5635(6) 0.4081(3) 0.0206(12) Uani 1 1 d . . . . .
O1W O 0.20813(18) 0.3988(5) 0.2551(3) 0.0576(14) Uani 1 1 d . . . . .
H1W H 0.2358 0.4423 0.2870 0.086 Uiso 1 1 d R U . . .
H2W H 0.1820 0.4215 0.2789 0.086 Uiso 1 1 d R U . . .
C13 C 0.42450(18) 0.3013(5) 0.3088(3) 0.0223(12) Uani 1 1 d . . . . .
C12 C 0.36130(18) 0.3778(5) 0.3522(3) 0.0194(12) Uani 1 1 d . . . . .
C2 C 0.36678(17) 0.7447(5) 0.1731(3) 0.0186(12) Uani 1 1 d . . . . .
C8 C 0.58334(17) 0.4280(5) 0.3939(3) 0.0187(12) Uani 1 1 d . . . . .
C1 C 0.32501(18) 0.6916(6) 0.1131(3) 0.0212(12) Uani 1 1 d . . . . .
C5 C 0.48574(17) 0.6392(5) 0.3742(3) 0.0195(12) Uani 1 1 d . . . . .
C10 C 0.67720(18) 0.2367(5) 0.3432(3) 0.0225(12) Uani 1 1 d . . . . .
C9 C 0.63794(18) 0.2670(5) 0.3837(3) 0.0208(12) Uani 1 1 d . . . . .
C11 C 0.32029(19) 0.4757(6) 0.3363(3) 0.0228(13) Uani 1 1 d . . . . .
C15 C 0.4802(2) 0.1996(6) 0.2670(4) 0.0383(16) Uani 1 1 d . . . . .
C4 C 0.4653(2) 0.7327(6) 0.4062(3) 0.0317(15) Uani 1 1 d . . . . .
H4 H 0.4761 0.7620 0.4552 0.038 Uiso 1 1 calc R U . . .
O2W O 0.2037(2) 0.2775(7) 0.0759(4) 0.100(3) Uani 1 1 d . . . . .
H3W H 0.2307 0.3337 0.0742 0.150 Uiso 1 1 d R U . . .
H4W H 0.1816 0.2861 0.0251 0.150 Uiso 1 1 d R U . . .
C7 C 0.5513(2) 0.5578(7) 0.4803(3) 0.0383(17) Uani 1 1 d . . . . .
H7 H 0.5435 0.6027 0.5195 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4586(3) 0.0958(7) 0.2867(7) 0.085(4) Uani 1 1 d . . . . .
H14 H 0.4672 0.0113 0.2804 0.102 Uiso 1 1 calc R U . . .
O4W O 0.6194(5) -0.0736(9) 0.5060(6) 0.202(7) Uani 1 1 d . . . . .
H7W H 0.6117 -0.0546 0.5466 0.303 Uiso 1 1 d R U . . .
H8W H 0.6181 -0.1548 0.5014 0.303 Uiso 1 1 d R U . . .


_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
Ni2 N2 2.112(4) . ?
Ni2 N2 2.113(4) 2_655 ?
Ni2 N3 2.118(4) . ?
Ni2 N3 2.118(4) 2_655 ?
Ni2 N6 2.141(4) 2_655 ?
Ni2 N6 2.141(4) . ?
Ni1 N4 2.041(4) 2_655 ?
Ni1 N1 2.053(5) . ?
Ni1 O7 2.068(4) . ?
Ni1 O5 2.070(4) . ?
Ni1 O1 2.082(4) . ?
Ni1 N5 2.099(4) . ?
S1 C4 1.718(6) . ?
S1 C3 1.741(5) . ?
S2 C7 1.709(6) . ?
S2 C8 1.735(5) . ?
S3 C14 1.713(8) . ?
S3 C13 1.749(6) . ?
Na3 O4W 2.324(8) . ?
Na3 O4 2.342(5) . ?
Na3 O2 2.423(5) 2_645 ?
Na3 O6 2.455(5) . ?
Na3 O3 2.457(5) 2_645 ?
Na3 O5W 2.473(6) . ?
Na3 C10 3.100(6) . ?
Na3 C9 3.126(6) . ?
Na3 Na1 3.719(4) 5_656 ?
Na3 Na1 4.032(4) 3_545 ?
Na2 O2W 2.329(6) . ?
Na2 O1W 2.401(6) . ?
Na2 O7 2.428(5) 4_545 ?
Na2 O5 2.494(4) . ?
Na2 O4 2.541(5) 2_655 ?
Na2 O3W 2.606(6) . ?
Na2 C10 2.819(6) 2_655 ?
Na2 O8 2.938(5) 4_545 ?
Na2 C11 2.999(6) 4_545 ?
Na1 O8 2.329(6) . ?
Na1 O2 2.382(5) 6_566 ?
Na1 O3W 2.382(6) . ?
Na1 O9 2.455(5) . ?
Na1 O2 2.551(5) 4_545 ?
Na1 C11 3.099(7) . ?
Na1 Na1 3.549(5) 7_556 ?
Na1 Na3 3.719(4) 5_656 ?
Na1 Na3 4.032(4) 3_455 ?
O9 C12 1.254(7) . ?
O2 C1 1.247(6) . ?
O2 Na1 2.382(5) 6_565 ?
O2 Na3 2.423(5) 2_665 ?
O2 Na1 2.551(5) 4 ?
O4 C10 1.225(7) . ?
O4 Na2 2.541(5) 2_655 ?
O6 C9 1.241(7) . ?
O3 C2 1.240(7) . ?
O3 Na3 2.457(5) 2_665 ?
O1 C1 1.255(7) . ?
N6 C13 1.312(7) . ?
N6 C15 1.382(7) . ?
N5 C12 1.320(7) . ?
N5 C13 1.373(7) . ?
O5 C10 1.270(7) 2_655 ?
O7 C11 1.266(7) . ?
O7 Na2 2.428(5) 4 ?
N3 C8 1.321(6) . ?
N3 C6 1.380(7) . ?
N2 C3 1.318(6) . ?
N2 C5 1.386(6) . ?
N4 C9 1.322(7) . ?
N4 C8 1.365(7) . ?
N4 Ni1 2.041(4) 2_655 ?
N1 C2 1.331(7) . ?
N1 C3 1.376(6) . ?
O8 C11 1.234(7) . ?
O8 Na2 2.938(5) 4 ?
C6 C7 1.344(8) . ?
C6 C5 1.464(7) . ?
C12 C11 1.552(8) . ?
C2 C1 1.543(7) . ?
C5 C4 1.348(8) . ?
C10 O5 1.270(7) 2_655 ?
C10 C9 1.544(8) . ?
C10 Na2 2.819(6) 2_655 ?
C11 Na2 2.999(6) 4 ?
C15 C14 1.344(10) . ?
C15 C15 1.444(12) 2_655 ?

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
N2 Ni2 N2 95.2(2) . 2_655 ?
N2 Ni2 N3 78.62(16) . . ?
N2 Ni2 N3 96.25(16) 2_655 . ?
N2 Ni2 N3 96.25(16) . 2_655 ?
N2 Ni2 N3 78.62(16) 2_655 2_655 ?
N3 Ni2 N3 172.5(2) . 2_655 ?
N2 Ni2 N6 168.80(16) . 2_655 ?
N2 Ni2 N6 92.90(17) 2_655 2_655 ?
N3 Ni2 N6 92.81(17) . 2_655 ?
N3 Ni2 N6 92.95(17) 2_655 2_655 ?
N2 Ni2 N6 92.90(17) . . ?
N2 Ni2 N6 168.81(16) 2_655 . ?
N3 Ni2 N6 92.94(17) . . ?
N3 Ni2 N6 92.81(17) 2_655 . ?
N6 Ni2 N6 80.3(2) 2_655 . ?
N4 Ni1 N1 101.95(18) 2_655 . ?
N4 Ni1 O7 167.06(17) 2_655 . ?
N1 Ni1 O7 90.91(17) . . ?
N4 Ni1 O5 80.14(16) 2_655 . ?
N1 Ni1 O5 169.30(16) . . ?
O7 Ni1 O5 87.48(16) . . ?
N4 Ni1 O1 90.84(17) 2_655 . ?
N1 Ni1 O1 78.67(16) . . ?
O7 Ni1 O1 93.11(16) . . ?
O5 Ni1 O1 90.85(15) . . ?
N4 Ni1 N5 96.49(17) 2_655 . ?
N1 Ni1 N5 102.06(17) . . ?
O7 Ni1 N5 79.21(16) . . ?
O5 Ni1 N5 88.04(16) . . ?
O1 Ni1 N5 172.28(16) . . ?
C4 S1 C3 89.9(3) . . ?
C7 S2 C8 89.9(3) . . ?
C14 S3 C13 89.5(3) . . ?
O4W Na3 O4 152.4(3) . . ?
O4W Na3 O2 89.3(2) . 2_645 ?
O4 Na3 O2 117.92(17) . 2_645 ?
O4W Na3 O6 82.7(3) . . ?
O4 Na3 O6 70.07(15) . . ?
O2 Na3 O6 172.01(18) 2_645 . ?
O4W Na3 O3 95.9(4) . 2_645 ?
O4 Na3 O3 90.49(17) . 2_645 ?
O2 Na3 O3 69.11(14) 2_645 2_645 ?
O6 Na3 O3 111.99(17) . 2_645 ?
O4W Na3 O5W 112.1(4) . . ?
O4 Na3 O5W 77.01(18) . . ?
O2 Na3 O5W 84.63(17) 2_645 . ?
O6 Na3 O5W 97.97(18) . . ?
O3 Na3 O5W 141.4(2) 2_645 . ?
O4W Na3 C10 131.8(3) . . ?
O4 Na3 C10 20.58(14) . . ?
O2 Na3 C10 138.23(18) 2_645 . ?
O6 Na3 C10 49.72(15) . . ?
O3 Na3 C10 95.85(16) 2_645 . ?
O5W Na3 C10 85.09(17) . . ?
O4W Na3 C9 103.1(3) . . ?
O4 Na3 C9 49.29(14) . . ?
O2 Na3 C9 165.73(17) 2_645 . ?
O6 Na3 C9 21.73(14) . . ?
O3 Na3 C9 102.27(15) 2_645 . ?
O5W Na3 C9 96.80(17) . . ?
C10 Na3 C9 28.71(15) . . ?
O4W Na3 Na1 65.5(3) . 5_656 ?
O4 Na3 Na1 138.99(14) . 5_656 ?
O2 Na3 Na1 38.88(11) 2_645 5_656 ?
O6 Na3 Na1 135.34(14) . 5_656 ?
O3 Na3 Na1 102.16(13) 2_645 5_656 ?
O5W Na3 Na1 68.80(14) . 5_656 ?
C10 Na3 Na1 153.61(13) . 5_656 ?
C9 Na3 Na1 154.00(13) . 5_656 ?
O4W Na3 Na1 119.2(3) . 3_545 ?
O4 Na3 Na1 87.72(13) . 3_545 ?
O2 Na3 Na1 36.93(11) 2_645 3_545 ?
O6 Na3 Na1 149.11(14) . 3_545 ?
O3 Na3 Na1 88.62(13) 2_645 3_545 ?
O5W Na3 Na1 54.98(14) . 3_545 ?
C10 Na3 Na1 107.66(13) . 3_545 ?
C9 Na3 Na1 135.03(13) . 3_545 ?
Na1 Na3 Na1 54.33(7) 5_656 3_545 ?
O2W Na2 O1W 95.2(3) . . ?
O2W Na2 O7 99.7(2) . 4_545 ?
O1W Na2 O7 99.91(18) . 4_545 ?
O2W Na2 O5 90.9(2) . . ?
O1W Na2 O5 92.53(18) . . ?
O7 Na2 O5 162.79(18) 4_545 . ?
O2W Na2 O4 85.3(2) . 2_655 ?
O1W Na2 O4 144.65(18) . 2_655 ?
O7 Na2 O4 114.88(17) 4_545 2_655 ?
O5 Na2 O4 52.14(13) . 2_655 ?
O2W Na2 O3W 173.9(3) . . ?
O1W Na2 O3W 89.7(2) . . ?
O7 Na2 O3W 75.87(16) 4_545 . ?
O5 Na2 O3W 92.46(17) . . ?
O4 Na2 O3W 92.72(18) 2_655 . ?
O2W Na2 C10 84.6(2) . 2_655 ?
O1W Na2 C10 118.97(19) . 2_655 ?
O7 Na2 C10 140.44(19) 4_545 2_655 ?
O5 Na2 C10 26.77(14) . 2_655 ?
O4 Na2 C10 25.75(14) 2_655 2_655 ?
O3W Na2 C10 96.12(18) . 2_655 ?
O2W Na2 O8 77.8(2) . 4_545 ?
O1W Na2 O8 143.62(17) . 4_545 ?
O7 Na2 O8 47.84(14) 4_545 4_545 ?
O5 Na2 O8 122.90(15) . 4_545 ?
O4 Na2 O8 71.08(14) 2_655 4_545 ?
O3W Na2 O8 96.05(17) . 4_545 ?
C10 Na2 O8 96.14(16) 2_655 4_545 ?
O2W Na2 C11 86.2(2) . 4_545 ?
O1W Na2 C11 121.34(19) . 4_545 ?
O7 Na2 C11 24.17(15) 4_545 4_545 ?
O5 Na2 C11 146.13(18) . 4_545 ?
O4 Na2 C11 93.99(16) 2_655 4_545 ?
O3W Na2 C11 88.12(17) . 4_545 ?
C10 Na2 C11 119.54(18) 2_655 4_545 ?
O8 Na2 C11 23.96(14) 4_545 4_545 ?
O8 Na1 O2 126.88(19) . 6_566 ?
O8 Na1 O3W 103.2(2) . . ?
O2 Na1 O3W 128.8(2) 6_566 . ?
O8 Na1 O9 69.02(16) . . ?
O2 Na1 O9 106.42(16) 6_566 . ?
O3W Na1 O9 79.72(18) . . ?
O8 Na1 O2 102.73(17) . 4_545 ?
O2 Na1 O2 88.04(14) 6_566 4_545 ?
O3W Na1 O2 91.10(17) . 4_545 ?
O9 Na1 O2 165.54(16) . 4_545 ?
O8 Na1 C11 20.69(15) . . ?
O2 Na1 C11 132.49(17) 6_566 . ?
O3W Na1 C11 90.84(19) . . ?
O9 Na1 C11 49.63(15) . . ?
O2 Na1 C11 120.10(17) 4_545 . ?
O8 Na1 Na1 124.13(19) . 7_556 ?
O2 Na1 Na1 45.92(11) 6_566 7_556 ?
O3W Na1 Na1 115.75(19) . 7_556 ?
O9 Na1 Na1 152.34(16) . 7_556 ?
O2 Na1 Na1 42.12(10) 4_545 7_556 ?
C11 Na1 Na1 144.46(19) . 7_556 ?
O8 Na1 Na3 152.57(16) . 5_656 ?
O2 Na1 Na3 39.68(11) 6_566 5_656 ?
O3W Na1 Na3 90.73(18) . 5_656 ?
O9 Na1 Na3 90.84(13) . 5_656 ?
O2 Na1 Na3 100.50(12) 4_545 5_656 ?
C11 Na1 Na3 139.32(14) . 5_656 ?
Na1 Na1 Na3 67.33(10) 7_556 5_656 ?
O8 Na1 Na3 71.05(13) . 3_455 ?
O2 Na1 Na3 95.60(13) 6_566 3_455 ?
O3W Na1 Na3 111.76(16) . 3_455 ?
O9 Na1 Na3 140.01(15) . 3_455 ?
O2 Na1 Na3 34.80(11) 4_545 3_455 ?
C11 Na1 Na3 90.96(13) . 3_455 ?
Na1 Na1 Na3 58.34(9) 7_556 3_455 ?
Na3 Na1 Na3 125.68(7) 5_656 3_455 ?
C12 O9 Na1 113.8(3) . . ?
C1 O2 Na1 124.2(4) . 6_565 ?
C1 O2 Na3 115.9(4) . 2_665 ?
Na1 O2 Na3 101.43(17) 6_565 2_665 ?
C1 O2 Na1 112.0(3) . 4 ?
Na1 O2 Na1 91.96(14) 6_565 4 ?
Na3 O2 Na1 108.26(17) 2_665 4 ?
C10 O4 Na3 117.2(4) . . ?
C10 O4 Na2 89.9(4) . 2_655 ?
Na3 O4 Na2 148.91(19) . 2_655 ?
C9 O6 Na3 111.2(4) . . ?
C2 O3 Na3 113.3(3) . 2_665 ?
C1 O1 Ni1 114.8(3) . . ?
C13 N6 C15 111.7(5) . . ?
C13 N6 Ni2 136.9(4) . . ?
C15 N6 Ni2 111.4(3) . . ?
C12 N5 C13 119.2(5) . . ?
C12 N5 Ni1 106.4(3) . . ?
C13 N5 Ni1 117.6(3) . . ?
C10 O5 Ni1 114.1(3) 2_655 . ?
C10 O5 Na2 91.1(3) 2_655 . ?
Ni1 O5 Na2 154.3(2) . . ?
C11 O7 Ni1 109.3(3) . . ?
C11 O7 Na2 104.1(3) . 4 ?
Ni1 O7 Na2 145.1(2) . 4 ?
C8 N3 C6 111.0(4) . . ?
C8 N3 Ni2 134.0(4) . . ?
C6 N3 Ni2 114.6(3) . . ?
C3 N2 C5 111.2(4) . . ?
C3 N2 Ni2 134.5(3) . . ?
C5 N2 Ni2 114.2(3) . . ?
C9 N4 C8 122.5(4) . . ?
C9 N4 Ni1 114.5(3) . 2_655 ?
C8 N4 Ni1 118.0(4) . 2_655 ?
C2 N1 C3 120.4(5) . . ?
C2 N1 Ni1 113.5(3) . . ?
C3 N1 Ni1 116.5(3) . . ?
C11 O8 Na1 117.5(4) . . ?
C11 O8 Na2 80.8(4) . 4 ?
Na1 O8 Na2 159.4(2) . 4 ?
Na1 O3W Na2 115.8(2) . . ?
N2 C3 N1 122.6(5) . . ?
N2 C3 S1 113.1(4) . . ?
N1 C3 S1 123.3(4) . . ?
C7 C6 N3 115.5(5) . . ?
C7 C6 C5 129.1(5) . . ?
N3 C6 C5 115.4(4) . . ?
N6 C13 N5 124.2(5) . . ?
N6 C13 S3 112.9(4) . . ?
N5 C13 S3 121.8(4) . . ?
O9 C12 N5 128.2(5) . . ?
O9 C12 C11 117.4(5) . . ?
N5 C12 C11 114.3(5) . . ?
O3 C2 N1 128.0(5) . . ?
O3 C2 C1 119.7(5) . . ?
N1 C2 C1 112.3(5) . . ?
N3 C8 N4 123.6(5) . . ?
N3 C8 S2 113.1(4) . . ?
N4 C8 S2 122.3(4) . . ?
O2 C1 O1 125.0(5) . . ?
O2 C1 C2 118.8(5) . . ?
O1 C1 C2 116.2(4) . . ?
C4 C5 N2 115.6(5) . . ?
C4 C5 C6 128.1(5) . . ?
N2 C5 C6 116.4(5) . . ?
O4 C10 O5 125.0(5) . 2_655 ?
O4 C10 C9 118.8(5) . . ?
O5 C10 C9 116.1(5) 2_655 . ?
O4 C10 Na2 64.3(3) . 2_655 ?
O5 C10 Na2 62.2(3) 2_655 2_655 ?
C9 C10 Na2 165.1(4) . 2_655 ?
O4 C10 Na3 42.2(3) . . ?
O5 C10 Na3 167.2(4) 2_655 . ?
C9 C10 Na3 76.6(3) . . ?
Na2 C10 Na3 105.17(18) 2_655 . ?
O6 C9 N4 127.6(5) . . ?
O6 C9 C10 119.2(5) . . ?
N4 C9 C10 113.2(5) . . ?
O6 C9 Na3 47.1(3) . . ?
N4 C9 Na3 164.1(4) . . ?
C10 C9 Na3 74.7(3) . . ?
O8 C11 O7 125.8(5) . . ?
O8 C11 C12 118.0(5) . . ?
O7 C11 C12 116.2(5) . . ?
O8 C11 Na2 75.2(3) . 4 ?
O7 C11 Na2 51.7(3) . 4 ?
C12 C11 Na2 163.4(4) . 4 ?
O8 C11 Na1 41.8(3) . . ?
O7 C11 Na1 159.7(4) . . ?
C12 C11 Na1 78.4(3) . . ?
Na2 C11 Na1 116.41(19) 4 . ?
C14 C15 N6 115.1(6) . . ?
C14 C15 C15 126.5(4) . 2_655 ?
N6 C15 C15 118.4(3) . 2_655 ?
C5 C4 S1 110.1(4) . . ?
C6 C7 S2 110.4(5) . . ?
C15 C14 S3 110.7(5) . . ?

_refine_diff_density_max         1.827
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.164

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT220_shelxl              
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        8.4 Ratio 
RESPONSE: This is due to a slightly disordered water molecule (O4w).
;
# end Validation Reply Form
