# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2177868'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N6 Ni O4 S2, 2(H2 O)'

_chemical_formula_structural     ?
_chemical_formula_sum            'C14 H20 N6 Ni O6 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         491.19
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   11.3044(7)
_cell_length_b                   7.5445(4)
_cell_length_c                   14.5600(8)
_cell_angle_alpha                90
_cell_angle_beta                 123.000(5)
_cell_angle_gamma                90
_cell_volume                     1041.43(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_measurement_reflns_used    11347
_cell_measurement_theta_min      3.7306
_cell_measurement_theta_max      36.4847
_cell_special_details            
;
;

_exptl_crystal_description       plate
_exptl_crystal_colour            blue

_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.059
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    1.175
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA, DIFABS, DELABS
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.933

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  
;
Oxford Diffraction Xcalibur diffractometer with Saphirre3 detector
;
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 16.3426

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            22838
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3027
# number of observed reflections (> n sig(I))
_reflns_number_gt                2434
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.3275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall  - refined all H parameters
# refxyz  - refined H coordinates only
# refU    - refined H U only
# noref   - no refinement of H parameters
# constr  - H parameters constrained
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     shelxl
_refine_ls_extinction_coef       0.0042(11)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3027
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.051

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ni1 Ni 0.500000 0.500000 0.500000 0.0298(1) Uani 1 2 d S T P . .
S1 S 0.90909(5) 0.60804(8) 0.85827(4) 0.0510(2) Uani 1 1 d . . . . .
O1 O 0.49298(15) 0.22549(19) 0.51216(11) 0.0418(4) Uani 1 1 d . . . . .
H1A H 0.566(3) 0.173(3) 0.5626(19) 0.057(7) Uiso 1 1 d . U . . .
H1B H 0.428(3) 0.194(4) 0.514(2) 0.076(8) Uiso 1 1 d . U . . .
O11 O 0.24602(14) 0.5675(2) 0.84772(10) 0.0470(4) Uani 1 1 d . . . . .
N1 N 0.68743(15) 0.5160(2) 0.64843(12) 0.0398(4) Uani 1 1 d . . . . .
N11 N 0.39190(14) 0.53266(18) 0.58116(11) 0.0329(4) Uani 1 1 d . . . . .
N12 N 0.04197(19) 0.6298(3) 0.69246(17) 0.0571(7) Uani 1 1 d . . . . .
H12A H 0.006(3) 0.638(4) 0.727(3) 0.101(11) Uiso 1 1 d . U . . .
H12B H -0.007(3) 0.647(4) 0.625(2) 0.082(9) Uiso 1 1 d . U . . .
C1 C 0.77818(16) 0.5552(2) 0.73541(13) 0.0326(4) Uani 1 1 d . . . . .
C12 C 0.43902(17) 0.4553(2) 0.67840(13) 0.0356(4) Uani 1 1 d . . . . .
H12 H 0.52120 0.38820 0.71020 0.0430 Uiso 1 1 d . U . . .
C13 C 0.37121(17) 0.4709(2) 0.73328(13) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.40720 0.41520 0.80050 0.0420 Uiso 1 1 d . U . . .
C14 C 0.24869(16) 0.5706(2) 0.68673(12) 0.0315(4) Uani 1 1 d . . . . .
C15 C 0.19978(18) 0.6510(3) 0.58669(14) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.11810 0.71920 0.55320 0.0510 Uiso 1 1 d . U . . .
C16 C 0.27428(18) 0.6283(3) 0.53717(13) 0.0404(5) Uani 1 1 d . . . . .
H16 H 0.24040 0.68260 0.46990 0.0480 Uiso 1 1 d . U . . .
C17 C 0.17741(17) 0.5889(2) 0.74802(13) 0.0352(5) Uani 1 1 d . . . . .
O2 O 0.7557(2) 0.6460(3) 0.9989(2) 0.0951(9) Uani 1 1 d . . . . .
H2A H 0.781(4) 0.633(5) 0.958(3) 0.119(14) Uiso 1 1 d . U . . .
H2B H 0.781(4) 0.566(6) 1.046(3) 0.125(14) Uiso 1 1 d . U . . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

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
Ni1 O1 2.0838(14) . ?
Ni1 O1 2.0838(14) 3_666 ?
Ni1 N1 2.0461(16) . ?
Ni1 N1 2.0461(16) 3_666 ?
Ni1 N11 2.1268(17) . ?
Ni1 N11 2.1268(17) 3_666 ?
S1 C1 1.6326(17) . ?
O1 H1B 0.79(4) . ?
O1 H1A 0.85(3) . ?
O11 C17 1.228(2) . ?
N1 C1 1.153(2) . ?
N11 C12 1.344(2) . ?
N11 C16 1.331(3) . ?
N12 C17 1.321(3) . ?
N12 H12B 0.83(2) . ?
N12 H12A 0.80(4) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(2) . ?
C15 H15 0.9300 . ?
C14 C17 1.499(3) . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
O2 H2A 0.80(5) . ?
O2 H2B 0.84(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
N1 Ni1 N1 180.0 3_666 . ?
N11 Ni1 N11 180.0 3_666 . ?
O1 Ni1 O1 180.0 . 3_666 ?
N1 Ni1 O1 88.03(6) 3_666 . ?
N1 Ni1 O1 88.03(6) . 3_666 ?
O1 Ni1 N11 90.46(6) 3_666 3_666 ?
O1 Ni1 N11 90.46(6) . . ?
O1 Ni1 N11 89.55(6) . 3_666 ?
O1 Ni1 N11 89.55(6) 3_666 . ?
N1 Ni1 N11 89.09(7) 3_666 3_666 ?
N1 Ni1 N11 89.09(7) . . ?
N1 Ni1 N11 90.91(7) . 3_666 ?
N1 Ni1 N11 90.91(7) 3_666 . ?
N1 Ni1 O1 91.97(6) . . ?
N1 Ni1 O1 91.97(6) 3_666 3_666 ?
C1 N1 Ni1 164.93(16) . . ?
C16 N11 C12 117.46(17) . . ?
C16 N11 Ni1 121.41(12) . . ?
C12 N11 Ni1 121.12(13) . . ?
N1 C1 S1 178.74(19) . . ?
N11 C12 C13 123.09(17) . . ?
C12 C13 C14 119.02(15) . . ?
C15 C14 C13 118.18(18) . . ?
C13 C14 C17 118.48(14) . . ?
C15 C14 C17 123.34(17) . . ?
C14 C15 C16 119.05(19) . . ?
N11 C16 C15 123.21(17) . . ?
O11 C17 N12 122.0(2) . . ?
O11 C17 C14 119.55(18) . . ?
N12 C17 C14 118.45(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
Ni1 N11 C12 C13 -179.09(12) . . . . no
Ni1 N11 C16 C15 179.17(16) . . . . no
O1 Ni1 N11 C12 -126.86(13) 3_666 . . . no
O1 Ni1 N11 C12 53.14(13) . . . . no
O1 Ni1 N11 C16 54.03(15) 3_666 . . . no
O1 Ni1 N11 C16 -125.97(15) . . . . no
N1 Ni1 N11 C12 141.18(13) 3_666 . . . no
N1 Ni1 N11 C12 -38.82(13) . . . . no
N1 Ni1 N11 C16 142.07(15) . . . . no
N1 Ni1 N11 C16 -37.94(15) 3_666 . . . no
N11 C12 C13 C14 0.0(2) . . . . no
C12 N11 C16 C15 0.0(3) . . . . no
C12 C13 C14 C15 -0.2(2) . . . . no
C12 C13 C14 C17 -179.02(15) . . . . no
C13 C14 C15 C16 0.3(3) . . . . no
C13 C14 C17 O11 23.0(2) . . . . no
C13 C14 C17 N12 -157.78(18) . . . . no
C14 C15 C16 N11 -0.2(3) . . . . no
C15 C14 C17 O11 -155.82(18) . . . . no
C15 C14 C17 N12 23.5(3) . . . . no
C16 N11 C12 C13 0.1(3) . . . . no
C17 C14 C15 C16 179.03(17) . . . . no



loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag

S1 N12 3.473(2) . 1_655 no
S1 C15 3.641(2) . 4_665 no
S1 O2 3.339(3) . 1_555 no
S1 H2A 2.56(5) . 1_555 no
S1 H12A 2.68(4) . 1_655 no
S1 H15 2.8300 . 4_665 no
O1 O11 2.781(2) . 2_646 no
N1 N11 2.928(3) . . no
N1 C12 3.102(3) . . no
N1 C16 3.154(3) . 3_666 no
N1 N11 2.975(2) . 3_666 no
N11 N1 2.928(3) . . no
N11 N1 2.975(2) . 3_666 no
N12 S1 3.473(2) . 1_455 no
N12 C1 3.411(3) . 1_455 no
C1 N12 3.411(3) . 1_655 no
C1 C12 3.534(3) . . no
C1 C17 3.543(2) . 2_646 no
C12 C1 3.534(3) . . no
C15 S1 3.641(2) . 4_464 no
C17 C1 3.543(2) . 2_656 no
C1 H12A 2.72(4) . 1_655 no
C1 H12 3.0000 . . no
C15 H12B 2.68(4) . . no
H12 C1 3.0000 . . no
H12 N1 2.6700 . . no
H15 N12 2.6800 . . no
H15 S1 2.8300 . 4_464 no
H15 H12B 2.2400 . . no
H16 N1 2.7200 . 3_666 no
H12A C1 2.72(4) . 1_455 no
H12A S1 2.68(4) . 1_455 no
H12B H15 2.2400 . . no
H12B C15 2.68(4) . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C15 H15 S1 0.9300 2.8300 3.641(2) 146.00 4_464 yes
O1 H1A O11 0.85(3) 1.96(3) 2.781(2) 164(3) 2_646 yes
N12 H12A S1 0.80(4) 2.68(4) 3.473(2) 169(3) 1_455 yes
O1 H1B O2 0.79(4) 2.01(4) 2.792(3) 171(3) 2_646 yes
O2 H2A S1 0.80(5) 2.56(5) 3.339(3) 169(4) 1_555 yes
O2 H2B O11 0.84(4) 2.00(4) 2.762(3) 150(5) 3_667 yes

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_shelx_[Ni(NCS)2(isn)2(H2O)2]_2
_database_code_depnum_ccdc_archive 'CCDC 2177869'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;

_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_publcif_datablock.id            {bddb4751-2f13-4db5-8153-0e6fa84ab1f2}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N6 Ni O4 S2'
_chemical_formula_sum            'C14 H16 N6 Ni O4 S2'
_chemical_formula_weight         455.14
_chemical_oxdiff_formula         'Ni S2 C40 N4 O4'

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.42660(10)
_cell_length_b                   13.23600(10)
_cell_length_c                   7.16370(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.1650(10)
_cell_angle_gamma                90
_cell_volume                     958.577(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    169.97(10)
_cell_measurement_reflns_used    9419
_cell_measurement_theta_min      3.3170
_cell_measurement_theta_max      77.3330

_exptl_crystal_description       prism
_exptl_crystal_colour            cyan
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      170.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1424077000
_diffrn_orient_matrix_UB_12      -0.0392075000
_diffrn_orient_matrix_UB_13      -0.0257276000
_diffrn_orient_matrix_UB_21      0.0317174000
_diffrn_orient_matrix_UB_22      -0.0908443000
_diffrn_orient_matrix_UB_23      -0.1156078000
_diffrn_orient_matrix_UB_31      0.0440131000
_diffrn_orient_matrix_UB_32      -0.0614842000
_diffrn_orient_matrix_UB_33      0.1872447000

_diffrn_reflns_number            11848
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.373
_diffrn_reflns_theta_max         77.421
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 130.00   0.50    0.15    --  111.75  79.00 -51.00   58
  2  ω    139.00 174.00   0.50    0.15    --  111.75  77.00 -90.00   70
  3  ω    151.00 178.00   0.50    0.15    --  111.75  79.00 -51.00   54
  4  ω     83.00 130.00   0.50    0.15    --  111.75  77.00 -90.00   94
  5  ω     83.00 143.00   0.50    0.15    --  111.75  77.00-120.00  120
  6  ω     89.00 123.00   0.50    0.15    --  111.75  77.00  30.00   68
  7  ω    140.00 167.00   0.50    0.15    --  111.75  77.00  60.00   54
  8  ω    131.00 178.00   0.50    0.15    --  111.75  77.00  30.00   94
  9  ω     85.00 119.00   0.50    0.15    --  111.75  77.00  60.00   68
 10  ω    136.00 176.00   0.50    0.15    --  111.75  61.00 -30.00   80
 11  ω    100.00 156.00   0.50    0.15    --  111.75  61.00 -90.00  112
 12  ω     97.00 166.00   0.50    0.15    --  111.75  61.00 -60.00  138
 13  ω    139.00 165.00   0.50    0.15    --  111.75  61.00   0.00   52
 14  ω    148.00 173.00   0.50    0.15    --  111.75  45.00  60.00   50
 15  ω    117.00 177.00   0.50    0.15    --  111.75  45.00  90.00  120
 16  ω     91.00 133.00   0.50    0.15    --  111.75  45.00  60.00   84
 17  ω     88.00 135.00   0.50    0.15    --  111.75  30.00  30.00   94
 18  ω     95.00 166.00   0.50    0.15    --  111.75  30.00   0.00  142
 19  ω    143.00 173.00   0.50    0.15    --  111.75  30.00  30.00   60
 20  ω     92.00 121.00   0.50    0.15    --  111.75  30.00 -90.00   58
 21  ω     88.00 132.00   0.50    0.15    --  111.75  30.00-120.00   88
 22  ω    145.00 178.00   0.50    0.15    --  111.75  30.00-120.00   66
 23  ω     25.00 115.00   0.50    0.10    --   42.29  57.00   0.00  180
 24  ω    -26.00  32.00   0.50    0.10    --  -42.29  79.00 -51.00  116
 25  ω      2.00  35.00   0.50    0.10    --  -42.29  38.00 -90.00   66
 26  ω    -42.00  -7.00   0.50    0.10    --  -42.29  38.00 -90.00   70
 27  ω    -20.00   6.00   0.50    0.10    --  -42.29  38.00 120.00   52
 28  ω    -36.00  27.00   0.50    0.10    --   42.29 -19.00  30.00  126
 29  ω     40.00  69.00   0.50    0.15    --  111.75-125.00 -90.00   58
 30  ω     45.00  71.00   0.50    0.15    --  111.75-125.00 -60.00   52
 31  ω     46.00  78.00   0.50    0.15    --  111.75-125.00 -30.00   64
 32  ω     85.00 112.00   0.50    0.15    --  111.75-125.00-150.00   54
 33  ω     45.00  71.00   0.50    0.15    --  111.75-125.00-180.00   52
 34  ω     37.00  71.00   0.50    0.15    --  111.75 -95.00-180.00   68
 35  ω     76.00 103.00   0.50    0.15    --  111.75 -95.00-180.00   54
 36  ω    -17.00  55.00   0.50    0.10    --   42.29 -79.00-175.00  144
 37  ω     62.00 121.00   0.50    0.10    --   42.29 178.00   0.00  118
 38  ω     63.00 105.00   0.50    0.15    --  111.75 -79.00-175.00   84
 39  ω     39.00  91.00   0.50    0.15    --  111.75 -77.00-120.00  104
 40  ω     46.00  72.00   0.50    0.15    --  111.75 -77.00  60.00   52
 41  ω     39.00  65.00   0.50    0.15    --  111.75 -77.00  90.00   52
 42  ω     68.00  99.00   0.50    0.15    --  111.75 -77.00  90.00   62
 43  ω     43.00  68.00   0.50    0.15    --  111.75 -61.00 120.00   50
 44  ω     79.00 104.00   0.50    0.15    --  111.75 -77.00  60.00   50
 45  ω     41.00 104.00   0.50    0.15    --  111.75 -77.00  30.00  126
 46  ω     39.00  71.00   0.50    0.15    --  111.75 -61.00   0.00   64
 47  ω     40.00  67.00   0.50    0.15    --  111.75 -61.00 -30.00   54
 48  ω     45.00  70.00   0.50    0.15    --  111.75 -61.00 -90.00   50
 49  ω     38.00  63.00   0.50    0.15    --  111.75 -61.00-150.00   50
 50  ω     40.00  71.00   0.50    0.15    --  111.75 -61.00-180.00   62
 51  ω   -118.00 -67.00   0.50    0.15    --  -90.25  79.00 -51.00  102
 52  ω    -50.00 -14.00   0.50    0.15    --  -90.25  45.00 150.00   72
 53  ω   -138.00 -79.00   0.50    0.15    --  -90.25 -45.00  90.00  118
 54  ω   -116.00 -60.00   0.50    0.10    --  -42.29 -77.00-150.00  112
 55  ω   -111.00 -80.00   0.50    0.15    --  -90.25 -79.00-175.00   62
;
_reflns_number_total             2007
_reflns_number_gt                1950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33

_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0432P)²+0.3753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         2007
_refine_ls_number_parameters     131
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.000000 0.500000 0.500000 0.01461(12) Uani 1 2 d DS . P . .
S1 S 0.73722(3) 0.29710(3) 0.82537(5) 0.02430(13) Uani 1 1 d . . . . .
O1 O 0.88765(10) 0.43142(8) 0.24739(15) 0.0247(2) Uani 1 1 d D . . . .
H1A H 0.8354(18) 0.4685(14) 0.164(2) 0.037 Uiso 1 1 d D U . . .
H1B H 0.8554(19) 0.3731(12) 0.251(3) 0.037 Uiso 1 1 d D U . . .
O11 O 0.67209(9) 0.96269(7) 0.51991(16) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.89025(11) 0.42568(9) 0.65691(18) 0.0217(2) Uani 1 1 d . . . . .
N11 N 0.86931(10) 0.62434(8) 0.46672(16) 0.0167(2) Uani 1 1 d . . . . .
N12 N 0.48806(11) 0.87001(9) 0.4149(2) 0.0275(3) Uani 1 1 d . . . . .
H12A H 0.436332 0.921958 0.419928 0.033 Uiso 1 1 calc R U . . .
H12B H 0.453303 0.810695 0.376618 0.033 Uiso 1 1 calc R U . . .
C1 C 0.82536(12) 0.37293(10) 0.72457(18) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.91401(13) 0.71906(10) 0.46477(19) 0.0184(3) Uani 1 1 d . . . . .
H12 H 1.004353 0.728948 0.465333 0.022 Uiso 1 1 calc R U . . .
C13 C 0.83465(13) 0.80350(10) 0.4620(2) 0.0186(3) Uani 1 1 d . . . . .
H13 H 0.870464 0.869573 0.463370 0.022 Uiso 1 1 calc R U . . .
C14 C 0.70183(12) 0.78953(9) 0.45708(18) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.65359(13) 0.69123(10) 0.4534(2) 0.0190(3) Uani 1 1 d . . . . .
H15 H 0.562755 0.679196 0.446783 0.023 Uiso 1 1 calc R U . . .
C16 C 0.74044(13) 0.61119(10) 0.45971(19) 0.0189(3) Uani 1 1 d . . . . .
H16 H 0.707411 0.544262 0.459016 0.023 Uiso 1 1 calc R U . . .
C17 C 0.61830(13) 0.88111(10) 0.46513(19) 0.0179(3) 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
Ni1 N1 2.0421(12) 3_766 ?
Ni1 N1 2.0421(12) . ?
Ni1 O1 2.1055(10) . ?
Ni1 O1 2.1056(10) 3_766 ?
Ni1 N11 2.1126(10) . ?
Ni1 N11 2.1126(10) 3_766 ?
S1 C1 1.6427(14) . ?
O1 H1A 0.858(14) . ?
O1 H1B 0.846(14) . ?
O11 C17 1.2357(17) . ?
N1 C1 1.1578(18) . ?
N11 C12 1.3389(17) . ?
N11 C16 1.3436(17) . ?
N12 C17 1.3250(17) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
C12 C13 1.3878(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3890(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3930(18) . ?
C14 C17 1.5019(17) . ?
C15 C16 1.3873(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

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
N1 Ni1 N1 180.00(6) 3_766 . ?
N1 Ni1 O1 90.20(5) 3_766 . ?
N1 Ni1 O1 89.80(5) . . ?
N1 Ni1 O1 89.80(5) 3_766 3_766 ?
N1 Ni1 O1 90.20(5) . 3_766 ?
O1 Ni1 O1 180.0 . 3_766 ?
N1 Ni1 N11 89.74(4) 3_766 . ?
N1 Ni1 N11 90.26(4) . . ?
O1 Ni1 N11 91.78(4) . . ?
O1 Ni1 N11 88.22(4) 3_766 . ?
N1 Ni1 N11 90.26(4) 3_766 3_766 ?
N1 Ni1 N11 89.74(4) . 3_766 ?
O1 Ni1 N11 88.22(4) . 3_766 ?
O1 Ni1 N11 91.78(4) 3_766 3_766 ?
N11 Ni1 N11 180.0 . 3_766 ?
Ni1 O1 H1A 118.5(13) . . ?
Ni1 O1 H1B 120.6(13) . . ?
H1A O1 H1B 110.8(19) . . ?
C1 N1 Ni1 169.88(11) . . ?
C12 N11 C16 117.93(11) . . ?
C12 N11 Ni1 120.94(9) . . ?
C16 N11 Ni1 120.99(9) . . ?
C17 N12 H12A 120.0 . . ?
C17 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
N1 C1 S1 178.31(13) . . ?
N11 C12 C13 123.12(12) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 118.71(12) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 118.56(12) . . ?
C13 C14 C17 118.40(12) . . ?
C15 C14 C17 122.99(12) . . ?
C16 C15 C14 118.87(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N11 C16 C15 122.77(12) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
O11 C17 N12 122.57(12) . . ?
O11 C17 C14 119.67(11) . . ?
N12 C17 C14 117.75(12) . . ?

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
C16 N11 C12 C13 2.1(2) . . . . ?
Ni1 N11 C12 C13 -173.60(10) . . . . ?
N11 C12 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C15 -0.6(2) . . . . ?
C12 C13 C14 C17 176.67(12) . . . . ?
C13 C14 C15 C16 1.6(2) . . . . ?
C17 C14 C15 C16 -175.50(12) . . . . ?
C12 N11 C16 C15 -1.0(2) . . . . ?
Ni1 N11 C16 C15 174.72(10) . . . . ?
C14 C15 C16 N11 -0.9(2) . . . . ?
C13 C14 C17 O11 -16.73(19) . . . . ?
C15 C14 C17 O11 160.37(14) . . . . ?
C13 C14 C17 N12 164.26(13) . . . . ?
C15 C14 C17 N12 -18.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O11 0.858(14) 1.984(15) 2.8070(14) 161(2) 4_575 yes
O1 H1B S1 0.846(14) 2.682(15) 3.5143(11) 168.3(18) 4_565 yes
N12 H12A O11 0.88 2.01 2.8795(15) 170.2 3_676 yes
N12 H12B S1 0.88 2.58 3.3756(13) 150.4 3_666 yes
C12 H12 S1 0.95 2.89 3.7250(13) 147.5 2_756 yes
C12 H12 N1 0.95 2.58 3.0767(17) 113.2 3_766 yes
C16 H16 N1 0.95 2.60 3.0634(17) 110.1 . yes

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_shelx_[Ni(NCS)2(isn)4]2(isn)_6
_database_code_depnum_ccdc_archive 'CCDC 2177873'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;

_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_publcif_datablock.id            {c28eeb4d-8d27-426d-9c40-32ec7ff82f41}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N10 Ni O4 S2, 2(C6 H6 N2 O)'
_chemical_formula_sum            'C38 H36 N14 Ni O6 S2'
_chemical_formula_weight         907.64

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.13447(14)
_cell_length_b                   13.5769(2)
_cell_length_c                   20.2632(3)
_cell_angle_alpha                70.5876(14)
_cell_angle_beta                 82.6375(13)
_cell_angle_gamma                71.1381(14)
_cell_volume                     2242.25(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.5(4)
_cell_measurement_reflns_used    23831
_cell_measurement_theta_min      3.5900
_cell_measurement_theta_max      77.3180

_exptl_crystal_description       'rod-like prismatic'
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.997
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      170.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1086137000
_diffrn_orient_matrix_UB_12      -0.1087249000
_diffrn_orient_matrix_UB_13      0.0444709000
_diffrn_orient_matrix_UB_21      0.1035378000
_diffrn_orient_matrix_UB_22      -0.0098255000
_diffrn_orient_matrix_UB_23      -0.0652052000
_diffrn_orient_matrix_UB_31      0.0962494000
_diffrn_orient_matrix_UB_32      0.0631596000
_diffrn_orient_matrix_UB_33      0.0164958000

_diffrn_reflns_number            37940
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.629
_diffrn_reflns_theta_max         78.003
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 129.00   0.50    0.30    --  107.75  61.00 120.00   52
  2  ω    139.00 178.00   0.50    0.30    --  107.75  61.00 120.00   78
  3  ω    107.00 177.00   0.50    0.30    --  107.75  45.00 150.00  140
  4  ω     95.00 177.00   0.50    0.30    --  107.75  30.00 120.00  164
  5  ω    100.00 175.00   0.50    0.30    --  107.75  30.00  90.00  150
  6  ω     99.00 178.00   0.50    0.30    --  107.75  30.00  60.00  158
  7  ω     95.00 156.00   0.50    0.30    --  107.75  30.00 -30.00  122
  8  ω    111.00 141.00   0.50    0.30    --  107.75  45.00-150.00   60
  9  ω    110.00 135.00   0.50    0.30    --  107.75  15.00 -90.00   50
 10  ω     36.00 153.00   0.50    0.30    --  107.75   0.00 -60.00  234
 11  ω     36.00  83.00   0.50    0.30    --  107.75 -95.00-120.00   94
 12  ω     43.00 112.00   0.50    0.30    --  107.75-125.00-120.00  138
 13  ω     51.00  78.00   0.50    0.30    --  107.75-125.00  30.00   54
 14  ω     82.00 109.00   0.50    0.30    --  107.75-125.00  30.00   54
 15  ω     84.00 112.00   0.50    0.30    --  107.75-125.00  60.00   56
 16  ω     87.00 112.00   0.50    0.30    --  107.75-125.00  90.00   50
 17  ω     36.00  70.00   0.50    0.30    --  107.75-125.00  60.00   68
 18  ω     36.00 104.00   0.50    0.30    --  107.75-118.00 -13.72  136
 19  ω     69.00 110.00   0.50    0.30    --  107.75-125.00 -30.00   82
 20  ω     80.00 108.00   0.50    0.30    --  107.75-111.00  77.00   56
 21  ω     34.00  85.00   0.50    0.15    --   46.91-111.00  77.00  102
 22  ω     60.00 101.00   0.50    0.30    --  107.75 -95.00  90.00   82
 23  ω     37.00 108.00   0.50    0.30    --  107.75-113.00 -55.63  142
 24  ω     64.00 107.00   0.50    0.30    --  107.75-107.00-127.98   86
 25  ω     51.00 110.00   0.50    0.30    --  107.75-125.00-150.00  118
 26  ω     72.00 112.00   0.50    0.30    --  107.75-125.00-180.00   80
 27  ω     41.00  97.00   0.50    0.30    --  107.75 -95.00 -90.00  112
 28  ω     66.00  91.00   0.50    0.30    --  107.75 -95.00 -30.00   50
 29  ω     49.00  74.00   0.50    0.30    --  107.75 -95.00  60.00   50
 30  ω     77.00 102.00   0.50    0.30    --  107.75 -95.00 150.00   50
 31  ω     47.00  91.00   0.50    0.30    --  107.75 -95.00 120.00   88
 32  ω     52.00  96.00   0.50    0.30    --  107.75 -77.00  60.00   88
 33  ω     63.00  88.00   0.50    0.30    --  107.75 -77.00 120.00   50
 34  ω     44.00  70.00   0.50    0.30    --  107.75 -61.00 120.00   52
 35  ω     44.00  70.00   0.50    0.30    --  107.75 -77.00  90.00   52
 36  ω     37.00 104.00   0.50    0.30    --  107.75 -77.00   0.00  134
 37  ω     39.00  64.00   0.50    0.30    --  107.75 -61.00 -30.00   50
 38  ω     38.00  84.00   0.50    0.30    --  107.75 -77.00 -30.00   92
 39  ω     38.00  68.00   0.50    0.30    --  107.75 -61.00 -90.00   60
 40  ω     35.00  60.00   0.50    0.30    --  107.75 -61.00-120.00   50
 41  ω     35.00  63.00   0.50    0.30    --  107.75 -61.00-150.00   56
 42  ω    135.00 161.00   0.50    0.30    --  107.75 125.00 -60.00   52
 43  ω    104.00 131.00   0.50    0.30    --  107.75 111.00 171.00   54
 44  ω    -14.00  62.00   0.50    0.15    --   46.91 -57.00  90.00  152
 45  ω     -4.00  36.00   0.50    0.15    --   46.91 -38.00-180.00   80
 46  ω    -26.00  25.00   0.50    0.15    --  -46.91  19.00   0.00  102
 47  ω    -70.00 -44.00   0.50    0.30    --  -86.25  61.00-180.00   52
 48  ω     -2.00  29.00   0.50    0.15    --  -46.91  19.00 -90.00   62
 49  ω    -75.00 -23.00   0.50    0.15    --  -46.91 111.00 171.00  104
 50  ω    -72.00 -47.00   0.50    0.30    --  -86.25 111.00 171.00   50
 51  ω   -155.00 -74.00   0.50    0.30    --  -86.25 -61.00 150.00  162
 52  ω   -143.00 -88.00   0.50    0.30    --  -86.25-111.00  77.00  110
 53  ω   -117.00 -74.00   0.50    0.15    --  -46.91-125.00 120.00   86
 54  ω   -118.00 -25.00   0.50    0.15    --  -46.91 -77.00  60.00  186
 55  ω   -116.00 -89.00   0.50    0.15    --  -46.91-125.00 -90.00   54
;
_reflns_number_total             9376
_reflns_number_gt                8436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33

_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0418P)²+0.6851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

_refine_ls_number_reflns         9376
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26087(3) 0.35723(2) 0.28221(2) 0.02037(7) Uani 1 1 d . . . . .
S1 S 0.60757(4) 0.52552(4) 0.32227(2) 0.03704(10) Uani 1 1 d . . . . .
S2 S -0.05821(5) 0.12362(4) 0.31127(2) 0.04153(11) Uani 1 1 d . . . . .
O11 O 0.81222(13) -0.09772(8) 0.49815(5) 0.0317(2) Uani 1 1 d . . . . .
O21 O 0.85566(12) 0.16932(11) 0.05193(6) 0.0378(3) Uani 1 1 d . . . . .
O31 O -0.34187(12) 0.73911(10) 0.05884(6) 0.0374(3) Uani 1 1 d . . . . .
O41 O -0.34125(13) 0.61908(9) 0.47847(6) 0.0329(2) Uani 1 1 d . . . . .
N1 N 0.38349(14) 0.46147(10) 0.27913(6) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.14331(14) 0.25050(10) 0.28391(6) 0.0272(2) Uani 1 1 d . . . . .
N11 N 0.41006(13) 0.23317(9) 0.36120(6) 0.0228(2) Uani 1 1 d . . . . .
N12 N 0.81932(16) 0.02558(11) 0.54764(7) 0.0333(3) Uani 1 1 d . . . . .
H12A H 0.892458 -0.022561 0.576243 0.040 Uiso 1 1 calc R U . . .
H12B H 0.782811 0.093191 0.549277 0.040 Uiso 1 1 calc R U . . .
N21 N 0.41236(13) 0.30506(10) 0.20356(6) 0.0239(2) Uani 1 1 d . . . . .
N22 N 0.65423(15) 0.18788(13) -0.00924(7) 0.0370(3) Uani 1 1 d . . . . .
H22A H 0.715096 0.165811 -0.042172 0.044 Uiso 1 1 calc R U . . .
H22B H 0.553135 0.206064 -0.012225 0.044 Uiso 1 1 calc R U . . .
N31 N 0.10988(13) 0.48267(10) 0.20472(6) 0.0235(2) Uani 1 1 d . . . . .
N32 N -0.15632(16) 0.81548(13) 0.00523(8) 0.0432(4) Uani 1 1 d . . . . .
H32A H -0.220796 0.868255 -0.025594 0.052 Uiso 1 1 calc R U . . .
H32B H -0.058478 0.812937 0.003663 0.052 Uiso 1 1 calc R U . . .
N41 N 0.10540(13) 0.40999(10) 0.35971(6) 0.0232(2) Uani 1 1 d . . . . .
N42 N -0.32552(15) 0.44615(11) 0.54402(7) 0.0307(3) Uani 1 1 d . . . . .
H42A H -0.406542 0.467631 0.570090 0.037 Uiso 1 1 calc R U . . .
H42B H -0.276626 0.375924 0.552247 0.037 Uiso 1 1 calc R U . . .
C1 C 0.47759(16) 0.48804(11) 0.29628(7) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.05911(16) 0.19843(12) 0.29469(7) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.45928(17) 0.25964(12) 0.41045(7) 0.0268(3) Uani 1 1 d . . . . .
H12 H 0.414768 0.331857 0.413201 0.032 Uiso 1 1 calc R U . . .
C13 C 0.57203(18) 0.18693(12) 0.45769(7) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.604385 0.209560 0.491523 0.032 Uiso 1 1 calc R U . . .
C14 C 0.63719(16) 0.08077(11) 0.45507(7) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.58152(16) 0.05159(11) 0.40582(7) 0.0249(3) Uani 1 1 d . . . . .
H15 H 0.620229 -0.021139 0.403546 0.030 Uiso 1 1 calc R U . . .
C16 C 0.46959(16) 0.12911(11) 0.36028(7) 0.0251(3) Uani 1 1 d . . . . .
H16 H 0.432968 0.108066 0.326803 0.030 Uiso 1 1 calc R U . . .
C17 C 0.76402(16) -0.00383(11) 0.50199(7) 0.0241(3) Uani 1 1 d . . . . .
C22 C 0.56689(17) 0.27984(14) 0.20557(8) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.610000 0.287867 0.243028 0.035 Uiso 1 1 calc R U . . .
C23 C 0.66605(17) 0.24269(14) 0.15546(8) 0.0316(3) Uani 1 1 d . . . . .
H23 H 0.774859 0.224360 0.159229 0.038 Uiso 1 1 calc R U . . .
C24 C 0.60484(16) 0.23245(12) 0.09958(7) 0.0262(3) Uani 1 1 d . . . . .
C25 C 0.44489(17) 0.25972(13) 0.09695(7) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.398563 0.254766 0.059249 0.033 Uiso 1 1 calc R U . . .
C26 C 0.35398(16) 0.29417(13) 0.14991(7) 0.0270(3) Uani 1 1 d . . . . .
H26 H 0.244929 0.310895 0.148145 0.032 Uiso 1 1 calc R U . . .
C27 C 0.71491(16) 0.19374(13) 0.04494(7) 0.0284(3) Uani 1 1 d . . . . .
C32 C -0.04203(17) 0.49398(13) 0.20769(8) 0.0300(3) Uani 1 1 d . . . . .
H32 H -0.080502 0.443026 0.244339 0.036 Uiso 1 1 calc R U . . .
C33 C -0.14528(17) 0.57655(14) 0.15976(8) 0.0333(3) Uani 1 1 d . . . . .
H33 H -0.252093 0.581762 0.163746 0.040 Uiso 1 1 calc R U . . .
C34 C -0.09121(16) 0.65135(12) 0.10601(7) 0.0268(3) Uani 1 1 d . . . . .
C35 C 0.06592(17) 0.64082(13) 0.10287(8) 0.0301(3) Uani 1 1 d . . . . .
H35 H 0.107201 0.690961 0.066907 0.036 Uiso 1 1 calc R U . . .
C36 C 0.16132(16) 0.55590(12) 0.15313(8) 0.0278(3) Uani 1 1 d . . . . .
H36 H 0.268417 0.549450 0.150794 0.033 Uiso 1 1 calc R U . . .
C37 C -0.20652(17) 0.73988(13) 0.05399(8) 0.0301(3) Uani 1 1 d . . . . .
C42 C 0.04837(17) 0.33765(12) 0.40968(7) 0.0273(3) Uani 1 1 d . . . . .
H42 H 0.092564 0.262095 0.414249 0.033 Uiso 1 1 calc R U . . .
C43 C -0.07178(17) 0.36777(12) 0.45491(7) 0.0268(3) Uani 1 1 d . . . . .
H43 H -0.108507 0.313727 0.489696 0.032 Uiso 1 1 calc R U . . .
C44 C -0.13814(15) 0.47781(11) 0.44893(7) 0.0225(3) Uani 1 1 d . . . . .
C45 C -0.07644(17) 0.55283(12) 0.39833(8) 0.0260(3) Uani 1 1 d . . . . .
H45 H -0.116911 0.628719 0.393328 0.031 Uiso 1 1 calc R U . . .
C46 C 0.04443(17) 0.51589(12) 0.35532(7) 0.0259(3) Uani 1 1 d . . . . .
H46 H 0.086002 0.567912 0.321205 0.031 Uiso 1 1 calc R U . . .
C47 C -0.27680(16) 0.52009(12) 0.49200(7) 0.0243(3) Uani 1 1 d . . . . .
O51 O 0.19918(12) 0.80095(9) 0.39125(5) 0.0282(2) Uani 1 1 d . . . . .
N51 N 0.17950(17) 0.83606(12) 0.13884(7) 0.0359(3) Uani 1 1 d . . . . .
N52 N -0.05706(15) 0.83705(11) 0.37834(6) 0.0290(3) Uani 1 1 d . . . . .
H52A H -0.078652 0.835823 0.422139 0.035 Uiso 1 1 calc R U . . .
H52B H -0.131835 0.849888 0.350381 0.035 Uiso 1 1 calc R U . . .
C52 C 0.04912(19) 0.90118(14) 0.15852(8) 0.0343(3) Uani 1 1 d . . . . .
H52 H -0.021129 0.952574 0.123402 0.041 Uiso 1 1 calc R U . . .
C53 C 0.01159(17) 0.89734(13) 0.22750(8) 0.0289(3) Uani 1 1 d . . . . .
H53 H -0.082922 0.944412 0.239277 0.035 Uiso 1 1 calc R U . . .
C54 C 0.11406(16) 0.82374(12) 0.27916(7) 0.0247(3) Uani 1 1 d . . . . .
C55 C 0.25025(18) 0.75561(13) 0.25963(8) 0.0295(3) Uani 1 1 d . . . . .
H55 H 0.323150 0.704222 0.293627 0.035 Uiso 1 1 calc R U . . .
C56 C 0.27697(19) 0.76460(14) 0.18914(9) 0.0345(3) Uani 1 1 d . . . . .
H56 H 0.369516 0.717422 0.175925 0.041 Uiso 1 1 calc R U . . .
C57 C 0.08721(16) 0.81967(11) 0.35461(7) 0.0241(3) Uani 1 1 d . . . . .
O61 O -0.73891(14) 1.18727(12) -0.29877(6) 0.0458(3) Uani 1 1 d . . . . .
N61 N -0.35623(18) 0.96497(12) -0.11112(8) 0.0394(3) Uani 1 1 d . . . . .
N62 N -0.51635(15) 1.19696(11) -0.35918(7) 0.0321(3) Uani 1 1 d . . . . .
H62A H -0.564881 1.239305 -0.398170 0.039 Uiso 1 1 calc R U . . .
H62B H -0.414681 1.177291 -0.358503 0.039 Uiso 1 1 calc R U . . .
C62 C -0.2885(2) 0.96019(13) -0.17283(9) 0.0373(4) Uani 1 1 d . . . . .
H62 H -0.186580 0.911963 -0.173099 0.045 Uiso 1 1 calc R U . . .
C63 C -0.35840(18) 1.02160(13) -0.23664(8) 0.0314(3) Uani 1 1 d . . . . .
H63 H -0.305421 1.016311 -0.279425 0.038 Uiso 1 1 calc R U . . .
C64 C -0.50814(17) 1.09104(12) -0.23608(8) 0.0278(3) Uani 1 1 d . . . . .
C65 C -0.58107(19) 1.09503(14) -0.17228(8) 0.0356(3) Uani 1 1 d . . . . .
H65 H -0.684532 1.140155 -0.170264 0.043 Uiso 1 1 calc R U . . .
C66 C -0.5004(2) 1.03210(15) -0.11165(9) 0.0395(4) Uani 1 1 d . . . . .
H66 H -0.549893 1.036795 -0.068135 0.047 Uiso 1 1 calc R U . . .
C67 C -0.59659(18) 1.16271(13) -0.30131(8) 0.0304(3) 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
Ni1 N1 2.0517(12) . ?
Ni1 N2 2.0536(12) . ?
Ni1 N21 2.1231(12) . ?
Ni1 N41 2.1247(12) . ?
Ni1 N31 2.1276(11) . ?
Ni1 N11 2.1305(11) . ?
S1 C1 1.6355(14) . ?
S2 C2 1.6363(15) . ?
O11 C17 1.2326(17) . ?
O21 C27 1.2340(18) . ?
O31 C37 1.2308(19) . ?
O41 C47 1.2300(18) . ?
N1 C1 1.1620(19) . ?
N2 C2 1.1597(19) . ?
N11 C12 1.3360(18) . ?
N11 C16 1.3455(18) . ?
N12 C17 1.3289(19) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N21 C26 1.3396(18) . ?
N21 C22 1.3432(18) . ?
N22 C27 1.3271(19) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N31 C36 1.3369(19) . ?
N31 C32 1.3415(18) . ?
N32 C37 1.324(2) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
N41 C46 1.3399(18) . ?
N41 C42 1.3401(18) . ?
N42 C47 1.3351(19) . ?
N42 H42A 0.8800 . ?
N42 H42B 0.8800 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3866(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3908(19) . ?
C14 C17 1.5039(19) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 C27 1.508(2) . ?
C25 C26 1.384(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(2) . ?
C34 C37 1.5130(19) . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 C43 1.383(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(2) . ?
C44 C47 1.5083(19) . ?
C45 C46 1.384(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O51 C57 1.2501(17) . ?
N51 C56 1.338(2) . ?
N51 C52 1.338(2) . ?
N52 C57 1.3173(19) . ?
N52 H52A 0.8800 . ?
N52 H52B 0.8800 . ?
C52 C53 1.384(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(2) . ?
C54 C57 1.5025(19) . ?
C55 C56 1.389(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O61 C67 1.232(2) . ?
N61 C62 1.334(2) . ?
N61 C66 1.336(2) . ?
N62 C67 1.329(2) . ?
N62 H62A 0.8800 . ?
N62 H62B 0.8800 . ?
C62 C63 1.387(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(2) . ?
C64 C67 1.502(2) . ?
C65 C66 1.382(2) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?

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
N1 Ni1 N2 178.39(5) . . ?
N1 Ni1 N21 89.36(5) . . ?
N2 Ni1 N21 89.11(5) . . ?
N1 Ni1 N41 91.38(5) . . ?
N2 Ni1 N41 90.17(5) . . ?
N21 Ni1 N41 178.85(4) . . ?
N1 Ni1 N31 90.52(5) . . ?
N2 Ni1 N31 90.00(5) . . ?
N21 Ni1 N31 90.81(5) . . ?
N41 Ni1 N31 88.29(4) . . ?
N1 Ni1 N11 89.17(5) . . ?
N2 Ni1 N11 90.34(5) . . ?
N21 Ni1 N11 90.21(4) . . ?
N41 Ni1 N11 90.69(4) . . ?
N31 Ni1 N11 178.93(5) . . ?
C1 N1 Ni1 155.80(11) . . ?
C2 N2 Ni1 166.61(12) . . ?
C12 N11 C16 117.37(12) . . ?
C12 N11 Ni1 119.86(9) . . ?
C16 N11 Ni1 122.48(9) . . ?
C17 N12 H12A 120.0 . . ?
C17 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C26 N21 C22 117.56(12) . . ?
C26 N21 Ni1 119.62(9) . . ?
C22 N21 Ni1 122.81(9) . . ?
C27 N22 H22A 120.0 . . ?
C27 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C36 N31 C32 117.52(12) . . ?
C36 N31 Ni1 121.39(9) . . ?
C32 N31 Ni1 121.02(9) . . ?
C37 N32 H32A 120.0 . . ?
C37 N32 H32B 120.0 . . ?
H32A N32 H32B 120.0 . . ?
C46 N41 C42 117.56(12) . . ?
C46 N41 Ni1 122.41(9) . . ?
C42 N41 Ni1 119.36(9) . . ?
C47 N42 H42A 120.0 . . ?
C47 N42 H42B 120.0 . . ?
H42A N42 H42B 120.0 . . ?
N1 C1 S1 178.56(13) . . ?
N2 C2 S2 178.95(14) . . ?
N11 C12 C13 123.20(13) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 119.30(12) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 117.63(12) . . ?
C13 C14 C17 123.90(12) . . ?
C15 C14 C17 118.47(12) . . ?
C16 C15 C14 119.49(13) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N11 C16 C15 122.90(12) . . ?
N11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
O11 C17 N12 121.88(13) . . ?
O11 C17 C14 120.04(12) . . ?
N12 C17 C14 118.07(12) . . ?
N21 C22 C23 122.89(13) . . ?
N21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 119.32(13) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 117.90(13) . . ?
C23 C24 C27 118.41(13) . . ?
C25 C24 C27 123.69(13) . . ?
C26 C25 C24 119.17(13) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N21 C26 C25 123.14(13) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
O21 C27 N22 122.88(14) . . ?
O21 C27 C24 119.53(13) . . ?
N22 C27 C24 117.59(13) . . ?
N31 C32 C33 122.98(14) . . ?
N31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 119.27(14) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 118.14(13) . . ?
C33 C34 C37 118.05(13) . . ?
C35 C34 C37 123.81(13) . . ?
C36 C35 C34 118.88(14) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
N31 C36 C35 123.19(13) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
O31 C37 N32 122.98(14) . . ?
O31 C37 C34 119.11(14) . . ?
N32 C37 C34 117.91(13) . . ?
N41 C42 C43 123.12(13) . . ?
N41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 119.29(13) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 117.69(13) . . ?
C43 C44 C47 123.56(13) . . ?
C45 C44 C47 118.69(12) . . ?
C46 C45 C44 119.40(13) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
N41 C46 C45 122.89(13) . . ?
N41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
O41 C47 N42 122.41(13) . . ?
O41 C47 C44 120.25(13) . . ?
N42 C47 C44 117.35(13) . . ?
C56 N51 C52 117.36(14) . . ?
C57 N52 H52A 120.0 . . ?
C57 N52 H52B 120.0 . . ?
H52A N52 H52B 120.0 . . ?
N51 C52 C53 123.23(15) . . ?
N51 C52 H52 118.4 . . ?
C53 C52 H52 118.4 . . ?
C52 C53 C54 118.96(14) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 118.57(13) . . ?
C53 C54 C57 122.27(13) . . ?
C55 C54 C57 119.06(13) . . ?
C56 C55 C54 118.29(14) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
N51 C56 C55 123.57(15) . . ?
N51 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
O51 C57 N52 123.52(13) . . ?
O51 C57 C54 119.83(13) . . ?
N52 C57 C54 116.65(12) . . ?
C62 N61 C66 117.35(14) . . ?
C67 N62 H62A 120.0 . . ?
C67 N62 H62B 120.0 . . ?
H62A N62 H62B 120.0 . . ?
N61 C62 C63 123.76(16) . . ?
N61 C62 H62 118.1 . . ?
C63 C62 H62 118.1 . . ?
C62 C63 C64 118.01(15) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 H63 121.0 . . ?
C65 C64 C63 118.81(14) . . ?
C65 C64 C67 117.71(14) . . ?
C63 C64 C67 123.48(14) . . ?
C66 C65 C64 118.71(16) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
N61 C66 C65 123.32(16) . . ?
N61 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
O61 C67 N62 123.19(14) . . ?
O61 C67 C64 118.95(14) . . ?
N62 C67 C64 117.86(13) . . ?

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
C16 N11 C12 C13 2.9(2) . . . . ?
Ni1 N11 C12 C13 -171.07(12) . . . . ?
N11 C12 C13 C14 -0.7(2) . . . . ?
C12 C13 C14 C15 -2.0(2) . . . . ?
C12 C13 C14 C17 177.82(13) . . . . ?
C13 C14 C15 C16 2.5(2) . . . . ?
C17 C14 C15 C16 -177.37(13) . . . . ?
C12 N11 C16 C15 -2.4(2) . . . . ?
Ni1 N11 C16 C15 171.40(11) . . . . ?
C14 C15 C16 N11 -0.2(2) . . . . ?
C13 C14 C17 O11 177.44(14) . . . . ?
C15 C14 C17 O11 -2.8(2) . . . . ?
C13 C14 C17 N12 -1.5(2) . . . . ?
C15 C14 C17 N12 178.27(13) . . . . ?
C26 N21 C22 C23 -0.6(2) . . . . ?
Ni1 N21 C22 C23 178.00(13) . . . . ?
N21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -0.4(2) . . . . ?
C22 C23 C24 C27 178.93(15) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C27 C24 C25 C26 179.83(14) . . . . ?
C22 N21 C26 C25 -0.7(2) . . . . ?
Ni1 N21 C26 C25 -179.43(12) . . . . ?
C24 C25 C26 N21 1.5(2) . . . . ?
C23 C24 C27 O21 2.0(2) . . . . ?
C25 C24 C27 O21 -178.72(15) . . . . ?
C23 C24 C27 N22 -177.84(15) . . . . ?
C25 C24 C27 N22 1.5(2) . . . . ?
C36 N31 C32 C33 0.7(2) . . . . ?
Ni1 N31 C32 C33 177.80(13) . . . . ?
N31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -0.6(2) . . . . ?
C32 C33 C34 C37 179.34(15) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C37 C34 C35 C36 -179.52(14) . . . . ?
C32 N31 C36 C35 -0.9(2) . . . . ?
Ni1 N31 C36 C35 -177.99(12) . . . . ?
C34 C35 C36 N31 0.3(2) . . . . ?
C33 C34 C37 O31 -3.8(2) . . . . ?
C35 C34 C37 O31 176.12(15) . . . . ?
C33 C34 C37 N32 175.79(16) . . . . ?
C35 C34 C37 N32 -4.2(2) . . . . ?
C46 N41 C42 C43 1.8(2) . . . . ?
Ni1 N41 C42 C43 -169.00(11) . . . . ?
N41 C42 C43 C44 0.2(2) . . . . ?
C42 C43 C44 C45 -1.8(2) . . . . ?
C42 C43 C44 C47 175.45(13) . . . . ?
C43 C44 C45 C46 1.5(2) . . . . ?
C47 C44 C45 C46 -175.87(12) . . . . ?
C42 N41 C46 C45 -2.1(2) . . . . ?
Ni1 N41 C46 C45 168.39(11) . . . . ?
C44 C45 C46 N41 0.4(2) . . . . ?
C43 C44 C47 O41 -171.28(13) . . . . ?
C45 C44 C47 O41 5.96(19) . . . . ?
C43 C44 C47 N42 8.2(2) . . . . ?
C45 C44 C47 N42 -174.53(13) . . . . ?
C56 N51 C52 C53 -0.2(2) . . . . ?
N51 C52 C53 C54 0.9(2) . . . . ?
C52 C53 C54 C55 -0.7(2) . . . . ?
C52 C53 C54 C57 175.75(14) . . . . ?
C53 C54 C55 C56 0.0(2) . . . . ?
C57 C54 C55 C56 -176.59(13) . . . . ?
C52 N51 C56 C55 -0.6(2) . . . . ?
C54 C55 C56 N51 0.7(2) . . . . ?
C53 C54 C57 O51 -142.77(14) . . . . ?
C55 C54 C57 O51 33.64(19) . . . . ?
C53 C54 C57 N52 36.94(19) . . . . ?
C55 C54 C57 N52 -146.65(14) . . . . ?
C66 N61 C62 C63 0.9(2) . . . . ?
N61 C62 C63 C64 -0.8(2) . . . . ?
C62 C63 C64 C65 -0.6(2) . . . . ?
C62 C63 C64 C67 179.44(14) . . . . ?
C63 C64 C65 C66 1.9(2) . . . . ?
C67 C64 C65 C66 -178.22(15) . . . . ?
C62 N61 C66 C65 0.4(3) . . . . ?
C64 C65 C66 N61 -1.8(3) . . . . ?
C65 C64 C67 O61 -28.3(2) . . . . ?
C63 C64 C67 O61 151.64(16) . . . . ?
C65 C64 C67 N62 151.43(15) . . . . ?
C63 C64 C67 N62 -28.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N22 H22B O31 0.88 2.06 2.8945(17) 158.1 2_565 yes
N32 H32B O21 0.88 2.08 2.8843(18) 151.3 2_665 yes
N52 H52A O11 0.88 2.03 2.8472(16) 153.6 1_465 yes
N52 H52B O61 0.88 1.95 2.7756(17) 156.1 2_475 yes
N62 H62B O51 0.88 2.08 2.8940(17) 154.1 2_575 yes

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.046



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_shelx_[Ni(NCS)2(isn)3(H2O)]3[Ni(NCS)2(isn)4]9H2O_4
_database_code_depnum_ccdc_archive 'CCDC 2177871'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;
# Added during the CSD deposition process: Wednesday 08 June 2022 01:20 PM
# end Validation Reply Form


_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_shelx_[Ni(NCS)2(isn)3(H2O)]3[Ni(NCS)2(isn)4]9H2O_4 
;
PROBLEM: Short Inter D-H..H-D       H4B      ..H5A      .       1.62 Ang.
RESPONSE: Some positions of the water hydrogen atoms were not found in the difference Fourier map. These hydrogen atoms were placed in calculated positions.
;
_vrf_PLAT420_shelx_[Ni(NCS)2(isn)3(H2O)]3[Ni(NCS)2(isn)4]9H2O_4 
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check
RESPONSE: Some positions of the water hydrogen atoms were not found in the difference Fourier map. These hydrogen atoms were placed in calculated positions.
;
_vrf_PLAT920_shelx_[Ni(NCS)2(isn)3(H2O)]3[Ni(NCS)2(isn)4]9H2O_4 
;
PROBLEM: Theta(Max)  in CIF and FCF Differ by ...........       2.80 Degree
RESPONSE: The measured theta max is 77.7963
;
_publcif_datablock.id            {57bbc201-2535-49ff-8dc1-cbdc95d6b437}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C26 H24 N10 Ni O4 S2), C20 H20 N8 Ni O4 S2, 9(H2O)'
_chemical_formula_sum            'C98 H110 N38 Ni4 O25 S8'
_chemical_formula_weight         2711.55

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.5300(2)
_cell_length_b                   18.89350(10)
_cell_length_c                   22.3982(2)
_cell_angle_alpha                83.1880(10)
_cell_angle_beta                 71.6700(10)
_cell_angle_gamma                86.9880(10)
_cell_volume                     6193.69(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    169.98(10)
_cell_measurement_reflns_used    61185
_cell_measurement_theta_min      2.9990
_cell_measurement_theta_max      77.3190

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            98447
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.9765
_diffrn_reflns_theta_max         77.7963
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_max 0.9784
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             25160
_reflns_number_gt                22708
_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       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0242P)²+30.5226P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000115(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         25160
_refine_ls_number_parameters     1558
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.45617(5) 0.10976(4) 0.25585(3) 0.02460(16) Uani 1 1 d . . . . .
S1 S 0.66465(11) -0.08245(8) 0.20515(7) 0.0551(4) Uani 1 1 d . . . . .
S2A S 0.38666(10) 0.33532(7) 0.32913(8) 0.0388(4) Uani 0.820(4) 1 d D . P . .
S2B S 0.3430(4) 0.3450(3) 0.2418(3) 0.0380(19) Uani 0.180(4) 1 d D . P . .
O1 O 0.3885(2) 0.09086(16) 0.19031(14) 0.0307(6) Uani 1 1 d . . . . .
H1A H 0.396705 0.127111 0.160426 0.046 Uiso 1 1 d R U . . .
H1B H 0.413493 0.054621 0.169718 0.046 Uiso 1 1 d R U . . .
O11 O 0.6520(3) 0.1755(2) 0.49260(17) 0.0469(9) Uani 1 1 d . . . . .
O21 O 0.7603(2) 0.32672(14) 0.00553(15) 0.0292(6) Uani 1 1 d . . . . .
O31 O 0.1352(3) -0.1130(2) 0.48413(17) 0.0509(10) Uani 1 1 d . . . . .
N1 N 0.5195(2) 0.01308(19) 0.24258(17) 0.0296(8) Uani 1 1 d . . . . .
N2 N 0.3922(3) 0.2069(2) 0.2734(2) 0.0414(10) Uani 1 1 d D . . . .
N11 N 0.5286(2) 0.12212(19) 0.32042(17) 0.0288(7) Uani 1 1 d . . . . .
N12 N 0.7732(3) 0.1271(3) 0.4250(2) 0.0455(10) Uani 1 1 d . . . . .
H12C H 0.807302 0.131686 0.449102 0.055 Uiso 1 1 calc R U . . .
H12D H 0.796149 0.108257 0.389170 0.055 Uiso 1 1 calc R U . . .
N21 N 0.5608(2) 0.15991(18) 0.17830(17) 0.0266(7) Uani 1 1 d . . . . .
N22 N 0.8387(2) 0.22347(18) -0.01078(17) 0.0297(8) Uani 1 1 d . . . . .
H22A H 0.882148 0.243880 -0.042708 0.045 Uiso 1 1 calc R U . . .
H22B H 0.841900 0.177505 0.000831 0.045 Uiso 1 1 calc R U . . .
N31 N 0.3456(2) 0.06016(19) 0.32609(17) 0.0281(7) Uani 1 1 d . . . . .
N32 N 0.0390(3) -0.0494(3) 0.4422(2) 0.0442(10) Uani 1 1 d . . . . .
H32A H -0.006814 -0.076212 0.465195 0.053 Uiso 1 1 calc R U . . .
H32B H 0.030354 -0.013481 0.415739 0.053 Uiso 1 1 calc R U . . .
C1 C 0.5788(3) -0.0277(2) 0.2276(2) 0.0282(9) Uani 1 1 d . . . . .
C2A C 0.3902(3) 0.2611(3) 0.2977(2) 0.0261(10) Uani 0.820(4) 1 d D U P . .
C2B C 0.3650(14) 0.2597(6) 0.2504(10) 0.0259(16) Uani 0.180(4) 1 d D U P . .
C12 C 0.6176(3) 0.1072(3) 0.3027(2) 0.0365(10) Uani 1 1 d . . . . .
H12 H 0.644909 0.090674 0.262466 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6719(3) 0.1145(3) 0.3401(2) 0.0377(11) Uani 1 1 d . . . . .
H13 H 0.734884 0.103325 0.325504 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6333(3) 0.1384(2) 0.3991(2) 0.0332(9) Uani 1 1 d . . . . .
C15 C 0.5411(3) 0.1535(2) 0.4179(2) 0.0354(10) Uani 1 1 d . . . . .
H15 H 0.512122 0.169716 0.458026 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4916(3) 0.1446(2) 0.3778(2) 0.0338(10) Uani 1 1 d . . . . .
H16 H 0.428319 0.155029 0.391441 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6874(3) 0.1487(3) 0.4428(2) 0.0362(10) Uani 1 1 d . . . . .
C22 C 0.5807(3) 0.2288(2) 0.1739(2) 0.0338(10) Uani 1 1 d . . . . .
H22 H 0.548334 0.255878 0.207351 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6460(3) 0.2623(2) 0.1229(2) 0.0322(9) Uani 1 1 d . . . . .
H23 H 0.656778 0.311631 0.121451 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6960(3) 0.2244(2) 0.07388(19) 0.0238(8) Uani 1 1 d . . . . .
C25 C 0.6767(3) 0.1526(2) 0.0782(2) 0.0275(8) Uani 1 1 d . . . . .
H25 H 0.710009 0.123995 0.046206 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6083(3) 0.1234(2) 0.1298(2) 0.0279(9) Uani 1 1 d . . . . .
H26 H 0.593882 0.074907 0.131204 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7682(3) 0.2620(2) 0.0199(2) 0.0244(8) Uani 1 1 d . . . . .
C32 C 0.2605(3) 0.0796(3) 0.3280(2) 0.0377(11) Uani 1 1 d . . . . .
H32 H 0.251483 0.120689 0.301630 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1858(3) 0.0426(3) 0.3662(2) 0.0393(11) Uani 1 1 d . . . . .
H33 H 0.126646 0.057875 0.365966 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1979(3) -0.0171(2) 0.40506(19) 0.0289(9) Uani 1 1 d . . . . .
C35 C 0.2847(3) -0.0360(2) 0.4051(2) 0.0321(9) Uani 1 1 d . . . . .
H35 H 0.295300 -0.075720 0.432302 0.039 Uiso 1 1 calc R U . . .
C36 C 0.3565(3) 0.0040(2) 0.3648(2) 0.0314(9) Uani 1 1 d . . . . .
H36 H 0.416266 -0.009354 0.364864 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1209(3) -0.0630(3) 0.4474(2) 0.0365(11) Uani 1 1 d . . . . .
Ni2 Ni 1.00919(4) 0.15351(3) -0.26763(3) 0.02050(14) Uani 1 1 d . . . . .
S3 S 1.14813(9) 0.35946(8) -0.23177(7) 0.0531(4) Uani 1 1 d . . . . .
S4 S 1.01362(9) -0.08618(6) -0.30779(7) 0.0467(3) Uani 1 1 d . . . . .
O41 O 0.60582(19) 0.23960(15) -0.03278(14) 0.0288(6) Uani 1 1 d . . . . .
O51 O 1.1115(2) -0.07723(15) -0.02734(15) 0.0326(7) Uani 1 1 d . . . . .
O61 O 1.3809(2) 0.0131(2) -0.49007(15) 0.0409(8) Uani 1 1 d . . . . .
O71 O 0.8762(2) 0.37875(18) -0.49940(16) 0.0389(8) Uani 1 1 d . . . . .
N3 N 1.0531(2) 0.24906(18) -0.25351(16) 0.0264(7) Uani 1 1 d . . . . .
N4 N 0.9722(2) 0.05578(18) -0.28490(16) 0.0263(7) Uani 1 1 d . . . . .
N41 N 0.8801(2) 0.16208(17) -0.19850(15) 0.0226(7) Uani 1 1 d . . . . .
N42 N 0.5653(3) 0.1286(2) -0.03742(19) 0.0352(9) Uani 1 1 d . . . . .
H42A H 0.514000 0.132186 -0.006674 0.042 Uiso 1 1 calc R U . . .
H42B H 0.579282 0.088931 -0.055600 0.042 Uiso 1 1 calc R U . . .
N51 N 1.0570(2) 0.10110(18) -0.19447(16) 0.0242(7) Uani 1 1 d . . . . .
N52 N 1.1338(3) 0.0253(2) 0.00761(19) 0.0359(9) Uani 1 1 d . . . . .
H52A H 1.143012 0.002689 0.041840 0.043 Uiso 1 1 calc R U . . .
H52B H 1.136497 0.072058 0.001039 0.043 Uiso 1 1 calc R U . . .
N61 N 1.1377(2) 0.13686(17) -0.33373(15) 0.0228(7) Uani 1 1 d . . . . .
N62 N 1.4625(2) 0.0549(3) -0.43492(19) 0.0409(10) Uani 1 1 d . . . . .
H62A H 1.513075 0.034645 -0.456875 0.049 Uiso 1 1 calc R U . . .
H62B H 1.462723 0.080039 -0.404310 0.049 Uiso 1 1 calc R U . . .
N71 N 0.9569(2) 0.20543(17) -0.33773(15) 0.0229(7) Uani 1 1 d . . . . .
N72 N 0.7847(3) 0.2872(2) -0.49232(19) 0.0380(9) Uani 1 1 d . . . . .
H72A H 0.760493 0.309780 -0.519980 0.046 Uiso 1 1 calc R U . . .
H72B H 0.766840 0.243987 -0.474980 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0930(3) 0.2946(2) -0.24478(19) 0.0268(8) Uani 1 1 d . . . . .
C4 C 0.9887(3) -0.0033(2) -0.29455(19) 0.0243(8) Uani 1 1 d . . . . .
C42 C 0.8334(3) 0.1038(2) -0.1673(2) 0.0274(9) Uani 1 1 d . . . . .
H42 H 0.859465 0.058234 -0.176893 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7489(3) 0.1069(2) -0.1219(2) 0.0266(8) Uani 1 1 d . . . . .
H43 H 0.717558 0.064498 -0.101427 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7111(3) 0.1734(2) -0.10715(19) 0.0222(8) Uani 1 1 d . . . . .
C45 C 0.7595(3) 0.2335(2) -0.1382(2) 0.0249(8) Uani 1 1 d . . . . .
H45 H 0.735795 0.279488 -0.128220 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8426(3) 0.2263(2) -0.18394(19) 0.0238(8) Uani 1 1 d . . . . .
H46 H 0.874299 0.268043 -0.205817 0.029 Uiso 1 1 calc R U . . .
C47 C 0.6214(3) 0.1828(2) -0.05628(19) 0.0234(8) Uani 1 1 d . . . . .
C52 C 1.0439(3) 0.1331(2) -0.14165(19) 0.0256(8) Uani 1 1 d . . . . .
H52 H 1.019005 0.180110 -0.140150 0.031 Uiso 1 1 calc R U . . .
C53 C 1.0652(3) 0.1001(2) -0.08956(19) 0.0260(8) Uani 1 1 d . . . . .
H53 H 1.056846 0.124956 -0.053616 0.031 Uiso 1 1 calc R U . . .
C54 C 1.0987(3) 0.0308(2) -0.09001(19) 0.0235(8) Uani 1 1 d . . . . .
C55 C 1.1146(3) -0.0016(2) -0.1453(2) 0.0269(8) Uani 1 1 d . . . . .
H55 H 1.139689 -0.048457 -0.148157 0.032 Uiso 1 1 calc R U . . .
C56 C 1.0934(3) 0.0357(2) -0.19576(19) 0.0253(8) Uani 1 1 d . . . . .
H56 H 1.105545 0.013483 -0.233513 0.030 Uiso 1 1 calc R U . . .
C57 C 1.1160(3) -0.0113(2) -0.03414(19) 0.0245(8) Uani 1 1 d . . . . .
C62 C 1.2145(3) 0.1425(2) -0.3201(2) 0.0280(9) Uani 1 1 d . . . . .
H62 H 1.212123 0.165750 -0.284206 0.034 Uiso 1 1 calc R U . . .
C63 C 1.2978(3) 0.1162(3) -0.3555(2) 0.0317(9) Uani 1 1 d . . . . .
H63 H 1.350945 0.121448 -0.344050 0.038 Uiso 1 1 calc R U . . .
C64 C 1.3018(3) 0.0820(2) -0.40772(18) 0.0238(8) Uani 1 1 d . . . . .
C65 C 1.2229(3) 0.0782(2) -0.42384(19) 0.0269(8) Uani 1 1 d . . . . .
H65 H 1.223746 0.056606 -0.460235 0.032 Uiso 1 1 calc R U . . .
C66 C 1.1435(3) 0.1062(2) -0.38606(19) 0.0256(8) Uani 1 1 d . . . . .
H66 H 1.089956 0.103697 -0.397622 0.031 Uiso 1 1 calc R U . . .
C67 C 1.3865(3) 0.0475(3) -0.4479(2) 0.0314(9) Uani 1 1 d . . . . .
C72 C 0.8751(3) 0.1891(2) -0.3402(2) 0.0279(9) Uani 1 1 d . . . . .
H72 H 0.842152 0.152198 -0.310596 0.033 Uiso 1 1 calc R U . . .
C73 C 0.8368(3) 0.2237(2) -0.3838(2) 0.0281(9) Uani 1 1 d . . . . .
H73 H 0.778540 0.210813 -0.383817 0.034 Uiso 1 1 calc R U . . .
C74 C 0.8844(3) 0.2774(2) -0.42741(19) 0.0253(8) Uani 1 1 d . . . . .
C75 C 0.9690(3) 0.2947(2) -0.4254(2) 0.0271(8) Uani 1 1 d . . . . .
H75 H 1.003445 0.331273 -0.454591 0.033 Uiso 1 1 calc R U . . .
C76 C 1.0023(3) 0.2577(2) -0.3798(2) 0.0266(8) Uani 1 1 d . . . . .
H76 H 1.060098 0.269955 -0.378418 0.032 Uiso 1 1 calc R U . . .
C77 C 0.8494(3) 0.3188(2) -0.4765(2) 0.0278(9) Uani 1 1 d . . . . .
Ni3 Ni -0.46298(4) 0.38406(3) 0.75142(3) 0.02146(15) Uani 1 1 d . . . . .
S5 S -0.36079(8) 0.14316(6) 0.74054(6) 0.0350(2) Uani 1 1 d . . . . .
S6 S -0.66612(10) 0.57018(8) 0.81701(7) 0.0488(3) Uani 1 1 d . . . . .
O81 O -0.8053(2) 0.16896(17) 0.97182(18) 0.0441(9) Uani 1 1 d . . . . .
O91 O -0.4000(2) 0.55916(15) 0.99711(14) 0.0289(6) Uani 1 1 d . . . . .
O101 O -0.1257(2) 0.59754(19) 0.52700(16) 0.0406(8) Uani 1 1 d . . . . .
O111 O -0.6803(2) 0.26221(18) 0.54650(17) 0.0406(8) Uani 1 1 d . . . . .
N5 N -0.3912(2) 0.28900(18) 0.75390(17) 0.0272(7) Uani 1 1 d . . . . .
N6 N -0.5403(2) 0.47460(19) 0.74852(17) 0.0281(7) Uani 1 1 d . . . . .
N81 N -0.5746(2) 0.33455(17) 0.82416(16) 0.0243(7) Uani 1 1 d . . . . .
N82 N -0.8712(3) 0.2738(2) 0.99984(19) 0.0354(9) Uani 1 1 d . . . . .
H82A H -0.919098 0.253015 1.027495 0.043 Uiso 1 1 calc R U . . .
H82B H -0.867940 0.320639 0.994498 0.043 Uiso 1 1 calc R U . . .
N91 N -0.4201(2) 0.42219(17) 0.82383(16) 0.0236(7) Uani 1 1 d . . . . .
N92 N -0.3630(3) 0.44804(19) 1.03072(18) 0.0317(8) Uani 1 1 d . . . . .
H92A H -0.360853 0.461184 1.066620 0.038 Uiso 1 1 calc R U . . .
H92B H -0.351606 0.403375 1.022860 0.038 Uiso 1 1 calc R U . . .
N101 N -0.3473(2) 0.43248(18) 0.68482(16) 0.0244(7) Uani 1 1 d . . . . .
N102 N -0.0334(2) 0.5325(2) 0.57196(18) 0.0314(8) Uani 1 1 d . . . . .
H10A H 0.014044 0.557631 0.548870 0.038 Uiso 1 1 calc R U . . .
H10B H -0.027224 0.497006 0.599572 0.038 Uiso 1 1 calc R U . . .
N111 N -0.5080(2) 0.34986(18) 0.67871(16) 0.0255(7) Uani 1 1 d . . . . .
N112 N -0.5562(3) 0.3103(2) 0.47241(19) 0.0374(9) Uani 1 1 d . . . . .
H11A H -0.575611 0.301210 0.441227 0.045 Uiso 1 1 calc R U . . .
H11B H -0.503888 0.331330 0.464137 0.045 Uiso 1 1 calc R U . . .
C5 C -0.3780(3) 0.2288(2) 0.74869(19) 0.0261(8) Uani 1 1 d . . . . .
C6 C -0.5922(3) 0.5157(2) 0.7758(2) 0.0296(9) Uani 1 1 d . . . . .
C82 C -0.6261(3) 0.3703(2) 0.8717(2) 0.0281(9) Uani 1 1 d . . . . .
H82 H -0.610100 0.417937 0.872775 0.034 Uiso 1 1 calc R U . . .
C83 C -0.7008(3) 0.3422(2) 0.9193(2) 0.0275(8) Uani 1 1 d . . . . .
H83 H -0.735180 0.370018 0.951650 0.033 Uiso 1 1 calc R U . . .
C84 C -0.7246(3) 0.2725(2) 0.9188(2) 0.0269(8) Uani 1 1 d . . . . .
C85 C -0.6708(3) 0.2350(2) 0.8704(2) 0.0360(10) Uani 1 1 d . . . . .
H85 H -0.684004 0.186851 0.868851 0.043 Uiso 1 1 calc R U . . .
C86 C -0.5982(3) 0.2677(2) 0.8244(2) 0.0329(10) Uani 1 1 d . . . . .
H86 H -0.563256 0.241229 0.791217 0.039 Uiso 1 1 calc R U . . .
C87 C -0.8040(3) 0.2347(2) 0.9661(2) 0.0300(9) Uani 1 1 d . . . . .
C92 C -0.4079(3) 0.3762(2) 0.87055(19) 0.0238(8) Uani 1 1 d . . . . .
H92 H -0.410719 0.326728 0.867590 0.029 Uiso 1 1 calc R U . . .
C93 C -0.3915(3) 0.3969(2) 0.92320(19) 0.0232(8) Uani 1 1 d . . . . .
H93 H -0.381353 0.362237 0.954756 0.028 Uiso 1 1 calc R U . . .
C94 C -0.3900(2) 0.4693(2) 0.92910(18) 0.0215(7) Uani 1 1 d . . . . .
C95 C -0.4002(3) 0.5174(2) 0.8801(2) 0.0274(8) Uani 1 1 d . . . . .
H95 H -0.398120 0.567152 0.882151 0.033 Uiso 1 1 calc R U . . .
C96 C -0.4133(3) 0.4923(2) 0.8282(2) 0.0269(8) Uani 1 1 d . . . . .
H96 H -0.417786 0.525762 0.794051 0.032 Uiso 1 1 calc R U . . .
C97 C -0.3834(3) 0.4957(2) 0.98831(19) 0.0226(8) Uani 1 1 d . . . . .
C102 C -0.2651(3) 0.4151(2) 0.6893(2) 0.0283(9) Uani 1 1 d . . . . .
H102 H -0.260115 0.377081 0.719847 0.034 Uiso 1 1 calc R U . . .
C103 C -0.1868(3) 0.4492(2) 0.6519(2) 0.0292(9) Uani 1 1 d . . . . .
H103 H -0.129607 0.434946 0.656829 0.035 Uiso 1 1 calc R U . . .
C104 C -0.1938(3) 0.5050(2) 0.60688(19) 0.0254(8) Uani 1 1 d . . . . .
C105 C -0.2781(3) 0.5221(2) 0.6011(2) 0.0324(9) Uani 1 1 d . . . . .
H105 H -0.284817 0.558931 0.570019 0.039 Uiso 1 1 calc R U . . .
C106 C -0.3535(3) 0.4852(2) 0.6409(2) 0.0303(9) Uani 1 1 d . . . . .
H106 H -0.411434 0.497966 0.636679 0.036 Uiso 1 1 calc R U . . .
C107 C -0.1139(3) 0.5482(2) 0.5652(2) 0.0292(9) Uani 1 1 d . . . . .
C112 C -0.5969(3) 0.3503(3) 0.6843(2) 0.0314(9) Uani 1 1 d . . . . .
H112 H -0.638966 0.365410 0.721672 0.038 Uiso 1 1 calc R U . . .
C113 C -0.6301(3) 0.3301(3) 0.6392(2) 0.0329(9) Uani 1 1 d . . . . .
H113 H -0.693671 0.329079 0.646383 0.040 Uiso 1 1 calc R U . . .
C114 C -0.5697(3) 0.3111(2) 0.5827(2) 0.0290(9) Uani 1 1 d . . . . .
C115 C -0.4777(3) 0.3112(2) 0.5755(2) 0.0313(9) Uani 1 1 d . . . . .
H115 H -0.434255 0.299049 0.537484 0.038 Uiso 1 1 calc R U . . .
C116 C -0.4501(3) 0.3294(2) 0.6245(2) 0.0288(9) Uani 1 1 d . . . . .
H116 H -0.387107 0.327294 0.619824 0.035 Uiso 1 1 calc R U . . .
C117 C -0.6058(3) 0.2921(2) 0.5320(2) 0.0313(9) Uani 1 1 d . . . . .
Ni4 Ni -0.01753(4) 0.35355(3) 0.23996(3) 0.01850(14) Uani 1 1 d . . . . .
S7 S -0.19172(9) 0.18702(8) 0.19346(7) 0.0489(3) Uani 1 1 d . . . . .
S8 S 0.14670(10) 0.57305(7) 0.19050(6) 0.0434(3) Uani 1 1 d . . . . .
O121 O 0.39330(19) 0.17741(14) 0.07915(14) 0.0271(6) Uani 1 1 d . . . . .
O131 O 0.1051(2) 0.14386(19) 0.48473(16) 0.0421(8) Uani 1 1 d . . . . .
O141 O -0.4519(2) 0.43570(19) 0.44498(17) 0.0416(8) Uani 1 1 d . . . . .
O151 O -0.1339(2) 0.56617(15) -0.00742(14) 0.0319(7) Uani 1 1 d . . . . .
N7 N -0.0812(2) 0.26079(18) 0.24102(16) 0.0237(7) Uani 1 1 d . . . . .
N8 N 0.0471(2) 0.44807(17) 0.23618(16) 0.0245(7) Uani 1 1 d . . . . .
N121 N 0.1057(2) 0.31191(17) 0.17925(15) 0.0210(6) Uani 1 1 d . . . . .
N122 N 0.4302(2) 0.28950(18) 0.03737(18) 0.0318(8) Uani 1 1 d . . . . .
H12A H 0.485267 0.276178 0.015787 0.038 Uiso 1 1 calc R U . . .
H12B H 0.413693 0.334733 0.034540 0.038 Uiso 1 1 calc R U . . .
N131 N 0.0266(2) 0.30960(17) 0.31686(15) 0.0209(6) Uani 1 1 d . . . . .
N132 N 0.2032(3) 0.2324(2) 0.4685(2) 0.0513(12) Uani 1 1 d . . . . .
H13A H 0.228156 0.211167 0.496326 0.062 Uiso 1 1 calc R U . . .
H13B H 0.223094 0.273967 0.448034 0.062 Uiso 1 1 calc R U . . .
N141 N -0.1386(2) 0.39154(18) 0.30316(15) 0.0224(7) Uani 1 1 d . . . . .
N142 N -0.3727(2) 0.5190(2) 0.46860(18) 0.0324(8) Uani 1 1 d . . . . .
H14A H -0.421136 0.534994 0.496623 0.039 Uiso 1 1 calc R U . . .
H14B H -0.319745 0.538625 0.461434 0.039 Uiso 1 1 calc R U . . .
N151 N -0.0573(2) 0.39996(17) 0.16112(15) 0.0219(6) Uani 1 1 d . . . . .
N152 N -0.1447(3) 0.45947(19) -0.03888(17) 0.0326(8) Uani 1 1 d . . . . .
H15A H -0.158821 0.478813 -0.072374 0.039 Uiso 1 1 calc R U . . .
H15B H -0.140786 0.412799 -0.031570 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1269(3) 0.2292(2) 0.22258(19) 0.0260(8) Uani 1 1 d . . . . .
C8 C 0.0882(3) 0.4997(2) 0.21770(19) 0.0251(8) Uani 1 1 d . . . . .
C122 C 0.1605(3) 0.3551(2) 0.13280(18) 0.0243(8) Uani 1 1 d . . . . .
H122 H 0.139139 0.401942 0.123976 0.029 Uiso 1 1 calc R U . . .
C123 C 0.2464(3) 0.3354(2) 0.09686(19) 0.0236(8) Uani 1 1 d . . . . .
H123 H 0.282611 0.367762 0.063948 0.028 Uiso 1 1 calc R U . . .
C124 C 0.2787(3) 0.2674(2) 0.10985(18) 0.0210(7) Uani 1 1 d . . . . .
C125 C 0.2219(3) 0.2216(2) 0.1568(2) 0.0267(8) Uani 1 1 d . . . . .
H125 H 0.241240 0.174161 0.166018 0.032 Uiso 1 1 calc R U . . .
C126 C 0.1363(3) 0.2458(2) 0.19052(19) 0.0259(8) Uani 1 1 d . . . . .
H126 H 0.097918 0.214038 0.222851 0.031 Uiso 1 1 calc R U . . .
C127 C 0.3726(3) 0.2418(2) 0.07384(18) 0.0224(8) Uani 1 1 d . . . . .
C132 C 0.1081(3) 0.3264(2) 0.31883(19) 0.0255(8) Uani 1 1 d . . . . .
H132 H 0.141494 0.362387 0.288271 0.031 Uiso 1 1 calc R U . . .
C133 C 0.1460(3) 0.2937(2) 0.3635(2) 0.0279(9) Uani 1 1 d . . . . .
H133 H 0.204103 0.307040 0.363484 0.034 Uiso 1 1 calc R U . . .
C134 C 0.0979(3) 0.2411(2) 0.40807(18) 0.0227(8) Uani 1 1 d . . . . .
C135 C 0.0130(3) 0.2231(2) 0.40692(19) 0.0272(8) Uani 1 1 d . . . . .
H135 H -0.021629 0.187378 0.437018 0.033 Uiso 1 1 calc R U . . .
C136 C -0.0201(3) 0.2590(2) 0.36042(19) 0.0243(8) Uani 1 1 d . . . . .
H136 H -0.078358 0.247102 0.359544 0.029 Uiso 1 1 calc R U . . .
C137 C 0.1354(3) 0.2016(2) 0.45756(19) 0.0275(9) Uani 1 1 d . . . . .
C142 C -0.1336(3) 0.4261(2) 0.3503(2) 0.0256(8) Uani 1 1 d . . . . .
H142 H -0.075347 0.433694 0.353623 0.031 Uiso 1 1 calc R U . . .
C143 C -0.2091(3) 0.4517(2) 0.3947(2) 0.0277(8) Uani 1 1 d . . . . .
H143 H -0.202702 0.476348 0.427592 0.033 Uiso 1 1 calc R U . . .
C144 C -0.2941(3) 0.4406(2) 0.39015(19) 0.0243(8) Uani 1 1 d . . . . .
C145 C -0.2999(3) 0.4039(3) 0.3415(2) 0.0335(10) Uani 1 1 d . . . . .
H145 H -0.357286 0.394821 0.337496 0.040 Uiso 1 1 calc R U . . .
C146 C -0.2210(3) 0.3806(2) 0.2991(2) 0.0297(9) Uani 1 1 d . . . . .
H146 H -0.225349 0.355845 0.265619 0.036 Uiso 1 1 calc R U . . .
C147 C -0.3796(3) 0.4653(2) 0.4371(2) 0.0275(8) Uani 1 1 d . . . . .
C152 C -0.0827(3) 0.4693(2) 0.15630(19) 0.0262(8) Uani 1 1 d . . . . .
H152 H -0.084710 0.496663 0.189696 0.031 Uiso 1 1 calc R U . . .
C153 C -0.1058(3) 0.5022(2) 0.1051(2) 0.0256(8) Uani 1 1 d . . . . .
H153 H -0.122354 0.551326 0.103297 0.031 Uiso 1 1 calc R U . . .
C154 C -0.1049(3) 0.4634(2) 0.05624(17) 0.0208(7) Uani 1 1 d . . . . .
C155 C -0.0797(3) 0.3919(2) 0.06113(18) 0.0231(8) Uani 1 1 d . . . . .
H155 H -0.078572 0.363288 0.028749 0.028 Uiso 1 1 calc R U . . .
C156 C -0.0561(3) 0.3626(2) 0.11348(19) 0.0232(8) Uani 1 1 d . . . . .
H156 H -0.038183 0.313787 0.115859 0.028 Uiso 1 1 calc R U . . .
C157 C -0.1293(3) 0.5006(2) 0.00054(18) 0.0215(8) Uani 1 1 d . . . . .
O2 O 0.44943(10) -0.03136(7) 0.12746(7) 0.0409(8) Uani 1 1 d G . . . .
H2A H 0.507649 -0.031293 0.109662 0.061 Uiso 1 1 d G U . . .
H2B H 0.440389 -0.064083 0.159652 0.061 Uiso 1 1 d G U . . .
O3 O 0.63387(10) -0.03133(8) 0.06260(8) 0.0564(10) Uani 1 1 d G . . . .
H3A H 0.666429 -0.052683 0.085222 0.085 Uiso 1 1 d G U . . .
H3B H 0.661229 -0.041583 0.024252 0.085 Uiso 1 1 d G U . . .
O4 O 0.28770(9) 0.06449(7) 0.06434(7) 0.0451(8) Uani 1 1 d G . . . .
H4A H 0.323099 0.096898 0.067992 0.068 Uiso 1 1 d G U . . .
H4B H 0.243179 0.062288 0.099472 0.068 Uiso 1 1 d G U . . .
O5 O -0.89873(13) 0.08017(12) 1.13846(7) 0.0506(9) Uani 1 1 d G . . . .
H5A H -0.850083 0.097069 1.142671 0.076 Uiso 1 1 d G U . . .
H5B H -0.920372 0.115489 1.118391 0.076 Uiso 1 1 d G U . . .
O6 O -1.01005(12) 0.16622(12) 1.07816(8) 0.0425(8) Uani 1 1 d G . . . .
H6A H -1.055472 0.174859 1.111071 0.064 Uiso 1 1 d G U . . .
H6B H -1.035442 0.149719 1.052991 0.064 Uiso 1 1 d G U . . .
O7 O -0.03247(11) 0.32255(12) -0.10174(6) 0.0469(9) Uani 1 1 d G . . . .
H7A H -0.028960 0.279318 -0.084269 0.070 Uiso 1 1 d G U . . .
H7B H 0.021831 0.330948 -0.127599 0.070 Uiso 1 1 d G U . . .
O8 O -0.03436(10) 0.57662(6) 0.34980(7) 0.0380(7) Uani 1 1 d G . . . .
H8A H -0.018300 0.589878 0.309752 0.057 Uiso 1 1 d G U . . .
H8B H -0.090740 0.588098 0.365581 0.057 Uiso 1 1 d G U . . .
O9 O -0.20714(11) 0.61443(7) 0.43634(8) 0.0398(8) Uani 1 1 d G . . . .
H9A H -0.223370 0.657828 0.428461 0.060 Uiso 1 1 d G U . . .
H9B H -0.190741 0.610568 0.469871 0.060 Uiso 1 1 d G U . . .
O10 O 1.52057(10) 0.14933(15) -0.36548(11) 0.0844(18) Uani 1 1 d G . . . .
H10C H 1.568690 0.131896 -0.356637 0.127 Uiso 1 1 d G U . . .
H10D H 1.481810 0.156136 -0.328777 0.127 Uiso 1 1 d G 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
Ni1 N1 2.037(4) . ?
Ni1 N2 2.061(4) . ?
Ni1 N31 2.103(4) . ?
Ni1 O1 2.126(3) . ?
Ni1 N11 2.131(4) . ?
Ni1 N21 2.133(3) . ?
S1 C1 1.630(5) . ?
S2A C2A 1.633(5) . ?
S2A S2B 2.248(8) . ?
S2B C2B 1.631(10) . ?
S2B C2A 2.144(8) . ?
O1 H1A 0.8832 . ?
O1 H1B 0.8755 . ?
O11 C17 1.235(6) . ?
O21 C27 1.236(5) . ?
O31 C37 1.235(6) . ?
N1 C1 1.161(6) . ?
N2 C2B 1.187(13) . ?
N2 C2A 1.209(6) . ?
N11 C12 1.337(6) . ?
N11 C16 1.342(6) . ?
N12 C17 1.321(6) . ?
N12 H12C 0.8800 . ?
N12 H12D 0.8800 . ?
N21 C22 1.340(5) . ?
N21 C26 1.349(5) . ?
N22 C27 1.327(5) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N31 C36 1.326(6) . ?
N31 C32 1.342(6) . ?
N32 C37 1.322(6) . ?
N32 H32A 0.8800 . ?
N32 H32B 0.8800 . ?
C2A C2B 1.24(2) . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 C17 1.510(6) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 C27 1.501(5) . ?
C25 C26 1.379(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C32 C33 1.372(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 C37 1.510(6) . ?
C35 C36 1.387(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Ni2 N3 2.056(4) . ?
Ni2 N4 2.076(3) . ?
Ni2 N71 2.107(3) . ?
Ni2 N61 2.112(3) . ?
Ni2 N41 2.126(3) . ?
Ni2 N51 2.126(3) . ?
S3 C3 1.634(4) . ?
S4 C4 1.632(4) . ?
O41 C47 1.231(5) . ?
O51 C57 1.239(5) . ?
O61 C67 1.235(6) . ?
O71 C77 1.223(5) . ?
N3 C3 1.156(6) . ?
N4 C4 1.162(5) . ?
N41 C42 1.346(5) . ?
N41 C46 1.348(5) . ?
N42 C47 1.321(5) . ?
N42 H42A 0.8800 . ?
N42 H42B 0.8800 . ?
N51 C56 1.332(5) . ?
N51 C52 1.346(5) . ?
N52 C57 1.329(6) . ?
N52 H52A 0.8800 . ?
N52 H52B 0.8800 . ?
N61 C62 1.334(5) . ?
N61 C66 1.344(5) . ?
N62 C67 1.320(6) . ?
N62 H62A 0.8800 . ?
N62 H62B 0.8800 . ?
N71 C76 1.340(5) . ?
N71 C72 1.340(5) . ?
N72 C77 1.353(6) . ?
N72 H72A 0.8800 . ?
N72 H72B 0.8800 . ?
C42 C43 1.387(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(5) . ?
C44 C47 1.514(5) . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C52 C53 1.381(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 C57 1.491(5) . ?
C55 C56 1.380(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C62 C63 1.390(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(6) . ?
C64 C67 1.505(5) . ?
C65 C66 1.378(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C72 C73 1.381(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.386(6) . ?
C74 C77 1.498(6) . ?
C75 C76 1.386(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
Ni3 N6 2.044(4) . ?
Ni3 N5 2.068(3) . ?
Ni3 N101 2.110(3) . ?
Ni3 N81 2.137(3) . ?
Ni3 N111 2.138(3) . ?
Ni3 N91 2.145(3) . ?
S5 C5 1.648(4) . ?
S6 C6 1.632(5) . ?
O81 C87 1.233(5) . ?
O91 C97 1.238(5) . ?
O101 C107 1.235(5) . ?
O111 C117 1.245(6) . ?
N5 C5 1.158(5) . ?
N6 C6 1.168(6) . ?
N81 C86 1.332(5) . ?
N81 C82 1.345(5) . ?
N82 C87 1.328(6) . ?
N82 H82A 0.8800 . ?
N82 H82B 0.8800 . ?
N91 C92 1.332(5) . ?
N91 C96 1.351(5) . ?
N92 C97 1.331(5) . ?
N92 H92A 0.8800 . ?
N92 H92B 0.8800 . ?
N101 C102 1.332(5) . ?
N101 C106 1.337(5) . ?
N102 C107 1.321(6) . ?
N102 H10A 0.8800 . ?
N102 H10B 0.8800 . ?
N111 C112 1.346(5) . ?
N111 C116 1.349(5) . ?
N112 C117 1.328(6) . ?
N112 H11A 0.8800 . ?
N112 H11B 0.8800 . ?
C82 C83 1.385(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(6) . ?
C84 C87 1.499(6) . ?
C85 C86 1.381(6) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C92 C93 1.385(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.391(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.382(6) . ?
C94 C97 1.505(5) . ?
C95 C96 1.382(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C102 C103 1.381(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.374(6) . ?
C104 C107 1.508(6) . ?
C105 C106 1.390(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C112 C113 1.368(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(6) . ?
C114 C117 1.500(6) . ?
C115 C116 1.379(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
Ni4 N7 2.051(3) . ?
Ni4 N8 2.074(3) . ?
Ni4 N131 2.114(3) . ?
Ni4 N141 2.116(3) . ?
Ni4 N151 2.129(3) . ?
Ni4 N121 2.142(3) . ?
S7 C7 1.642(4) . ?
S8 C8 1.643(4) . ?
O121 C127 1.244(5) . ?
O131 C137 1.224(5) . ?
O141 C147 1.234(5) . ?
O151 C157 1.232(5) . ?
N7 C7 1.148(5) . ?
N8 C8 1.155(5) . ?
N121 C122 1.336(5) . ?
N121 C126 1.337(5) . ?
N122 C127 1.314(5) . ?
N122 H12A 0.8800 . ?
N122 H12B 0.8800 . ?
N131 C132 1.337(5) . ?
N131 C136 1.341(5) . ?
N132 C137 1.331(6) . ?
N132 H13A 0.8800 . ?
N132 H13B 0.8800 . ?
N141 C142 1.329(5) . ?
N141 C146 1.340(5) . ?
N142 C147 1.330(6) . ?
N142 H14A 0.8800 . ?
N142 H14B 0.8800 . ?
N151 C156 1.342(5) . ?
N151 C152 1.350(5) . ?
N152 C157 1.325(5) . ?
N152 H15A 0.8800 . ?
N152 H15B 0.8800 . ?
C122 C123 1.382(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.383(5) . ?
C124 C127 1.513(5) . ?
C125 C126 1.391(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C132 C133 1.383(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.384(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.388(6) . ?
C134 C137 1.512(5) . ?
C135 C136 1.393(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C142 C143 1.386(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.384(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.386(6) . ?
C144 C147 1.503(5) . ?
C145 C146 1.382(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C152 C153 1.377(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.384(6) . ?
C153 H153 0.9500 . ?
C154 C155 1.388(5) . ?
C154 C157 1.502(5) . ?
C155 C156 1.382(5) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
O2 H2A 0.8659 . ?
O2 H2B 0.8726 . ?
O3 H3A 0.8754 . ?
O3 H3B 0.8701 . ?
O4 H4A 0.8714 . ?
O4 H4B 0.8672 . ?
O5 H5A 0.8712 . ?
O5 H5B 0.8721 . ?
O6 H6A 0.8700 . ?
O6 H6B 0.8746 . ?
O7 H7A 0.8695 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8615 . ?
O8 H8B 0.8615 . ?
O9 H9A 0.8596 . ?
O9 H9B 0.8600 . ?
O10 H10C 0.8705 . ?
O10 H10D 0.8720 . ?

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
N1 Ni1 N2 177.44(17) . . ?
N1 Ni1 N31 89.85(14) . . ?
N2 Ni1 N31 88.91(15) . . ?
N1 Ni1 O1 88.51(14) . . ?
N2 Ni1 O1 93.64(16) . . ?
N31 Ni1 O1 86.37(13) . . ?
N1 Ni1 N11 87.70(14) . . ?
N2 Ni1 N11 90.15(17) . . ?
N31 Ni1 N11 93.75(14) . . ?
O1 Ni1 N11 176.21(13) . . ?
N1 Ni1 N21 90.93(14) . . ?
N2 Ni1 N21 90.52(15) . . ?
N31 Ni1 N21 174.34(14) . . ?
O1 Ni1 N21 88.04(13) . . ?
N11 Ni1 N21 91.89(14) . . ?
C2A S2A S2B 64.8(2) . . ?
C2B S2B C2A 35.2(8) . . ?
C2B S2B S2A 78.8(8) . . ?
C2A S2B S2A 43.58(19) . . ?
Ni1 O1 H1A 109.8 . . ?
Ni1 O1 H1B 110.7 . . ?
H1A O1 H1B 103.8 . . ?
C1 N1 Ni1 158.2(4) . . ?
C2B N2 C2A 62.5(11) . . ?
C2B N2 Ni1 144.8(11) . . ?
C2A N2 Ni1 145.8(4) . . ?
C12 N11 C16 117.1(4) . . ?
C12 N11 Ni1 118.2(3) . . ?
C16 N11 Ni1 124.8(3) . . ?
C17 N12 H12C 120.0 . . ?
C17 N12 H12D 120.0 . . ?
H12C N12 H12D 120.0 . . ?
C22 N21 C26 116.6(4) . . ?
C22 N21 Ni1 122.5(3) . . ?
C26 N21 Ni1 120.8(3) . . ?
C27 N22 H22A 120.0 . . ?
C27 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C36 N31 C32 117.6(4) . . ?
C36 N31 Ni1 121.9(3) . . ?
C32 N31 Ni1 120.0(3) . . ?
C37 N32 H32A 120.0 . . ?
C37 N32 H32B 120.0 . . ?
H32A N32 H32B 120.0 . . ?
N1 C1 S1 177.8(4) . . ?
N2 C2A C2B 57.9(5) . . ?
N2 C2A S2A 178.6(5) . . ?
C2B C2A S2A 120.8(6) . . ?
N2 C2A S2B 107.1(4) . . ?
C2B C2A S2B 49.2(5) . . ?
S2A C2A S2B 71.6(3) . . ?
N2 C2B C2A 59.6(9) . . ?
N2 C2B S2B 155.1(18) . . ?
C2A C2B S2B 95.6(11) . . ?
N11 C12 C13 123.3(4) . . ?
N11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 C17 119.3(4) . . ?
C13 C14 C17 122.9(4) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N11 C16 C15 123.1(4) . . ?
N11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
O11 C17 N12 122.5(5) . . ?
O11 C17 C14 120.8(4) . . ?
N12 C17 C14 116.7(4) . . ?
N21 C22 C23 122.9(4) . . ?
N21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 117.4(4) . . ?
C23 C24 C27 118.9(4) . . ?
C25 C24 C27 123.7(4) . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N21 C26 C25 123.8(4) . . ?
N21 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
O21 C27 N22 122.6(4) . . ?
O21 C27 C24 119.7(4) . . ?
N22 C27 C24 117.7(3) . . ?
N31 C32 C33 122.9(4) . . ?
N31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C37 118.1(4) . . ?
C33 C34 C37 123.6(4) . . ?
C34 C35 C36 118.8(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N31 C36 C35 123.1(4) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
O31 C37 N32 121.5(4) . . ?
O31 C37 C34 120.5(4) . . ?
N32 C37 C34 117.9(4) . . ?
N3 Ni2 N4 176.80(14) . . ?
N3 Ni2 N71 90.52(13) . . ?
N4 Ni2 N71 90.09(13) . . ?
N3 Ni2 N61 89.27(13) . . ?
N4 Ni2 N61 87.56(13) . . ?
N71 Ni2 N61 92.70(13) . . ?
N3 Ni2 N41 93.94(13) . . ?
N4 Ni2 N41 89.20(13) . . ?
N71 Ni2 N41 90.11(13) . . ?
N61 Ni2 N41 175.71(13) . . ?
N3 Ni2 N51 89.86(13) . . ?
N4 Ni2 N51 89.65(13) . . ?
N71 Ni2 N51 177.84(13) . . ?
N61 Ni2 N51 89.43(13) . . ?
N41 Ni2 N51 87.74(13) . . ?
C3 N3 Ni2 166.1(3) . . ?
C4 N4 Ni2 151.2(3) . . ?
C42 N41 C46 117.7(3) . . ?
C42 N41 Ni2 121.3(3) . . ?
C46 N41 Ni2 121.0(3) . . ?
C47 N42 H42A 120.0 . . ?
C47 N42 H42B 120.0 . . ?
H42A N42 H42B 120.0 . . ?
C56 N51 C52 117.5(3) . . ?
C56 N51 Ni2 123.6(3) . . ?
C52 N51 Ni2 118.7(3) . . ?
C57 N52 H52A 120.0 . . ?
C57 N52 H52B 120.0 . . ?
H52A N52 H52B 120.0 . . ?
C62 N61 C66 117.1(3) . . ?
C62 N61 Ni2 122.0(3) . . ?
C66 N61 Ni2 119.6(3) . . ?
C67 N62 H62A 120.0 . . ?
C67 N62 H62B 120.0 . . ?
H62A N62 H62B 120.0 . . ?
C76 N71 C72 117.6(3) . . ?
C76 N71 Ni2 121.4(3) . . ?
C72 N71 Ni2 121.0(3) . . ?
C77 N72 H72A 120.0 . . ?
C77 N72 H72B 120.0 . . ?
H72A N72 H72B 120.0 . . ?
N3 C3 S3 179.2(4) . . ?
N4 C4 S4 178.9(4) . . ?
N41 C42 C43 123.2(4) . . ?
N41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 118.6(4) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 C47 118.6(3) . . ?
C43 C44 C47 122.8(4) . . ?
C44 C45 C46 119.7(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
N41 C46 C45 122.3(4) . . ?
N41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
O41 C47 N42 123.1(4) . . ?
O41 C47 C44 118.4(3) . . ?
N42 C47 C44 118.5(4) . . ?
N51 C52 C53 122.5(4) . . ?
N51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 119.6(4) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C55 117.8(4) . . ?
C53 C54 C57 123.5(4) . . ?
C55 C54 C57 118.7(4) . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
N51 C56 C55 123.6(4) . . ?
N51 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
O51 C57 N52 122.8(4) . . ?
O51 C57 C54 120.3(4) . . ?
N52 C57 C54 116.9(4) . . ?
N61 C62 C63 123.5(4) . . ?
N61 C62 H62 118.2 . . ?
C63 C62 H62 118.2 . . ?
C64 C63 C62 118.6(4) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C65 118.4(4) . . ?
C63 C64 C67 124.0(4) . . ?
C65 C64 C67 117.6(4) . . ?
C66 C65 C64 118.8(4) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
N61 C66 C65 123.5(4) . . ?
N61 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
O61 C67 N62 123.7(4) . . ?
O61 C67 C64 118.8(4) . . ?
N62 C67 C64 117.5(4) . . ?
N71 C72 C73 122.9(4) . . ?
N71 C72 H72 118.6 . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C74 119.2(4) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 C77 117.7(4) . . ?
C73 C74 C77 123.8(4) . . ?
C74 C75 C76 118.7(4) . . ?
C74 C75 H75 120.7 . . ?
C76 C75 H75 120.7 . . ?
N71 C76 C75 123.2(4) . . ?
N71 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
O71 C77 N72 122.1(4) . . ?
O71 C77 C74 121.5(4) . . ?
N72 C77 C74 116.3(4) . . ?
N6 Ni3 N5 176.51(14) . . ?
N6 Ni3 N101 92.30(14) . . ?
N5 Ni3 N101 90.11(14) . . ?
N6 Ni3 N81 89.53(14) . . ?
N5 Ni3 N81 88.25(13) . . ?
N101 Ni3 N81 175.56(13) . . ?
N6 Ni3 N111 88.41(14) . . ?
N5 Ni3 N111 88.97(14) . . ?
N101 Ni3 N111 92.11(13) . . ?
N81 Ni3 N111 91.98(13) . . ?
N6 Ni3 N91 89.49(13) . . ?
N5 Ni3 N91 93.14(13) . . ?
N101 Ni3 N91 87.61(13) . . ?
N81 Ni3 N91 88.36(13) . . ?
N111 Ni3 N91 177.87(13) . . ?
C5 N5 Ni3 154.4(3) . . ?
C6 N6 Ni3 148.7(3) . . ?
C86 N81 C82 116.5(4) . . ?
C86 N81 Ni3 122.3(3) . . ?
C82 N81 Ni3 121.2(3) . . ?
C87 N82 H82A 120.0 . . ?
C87 N82 H82B 120.0 . . ?
H82A N82 H82B 120.0 . . ?
C92 N91 C96 117.3(3) . . ?
C92 N91 Ni3 119.6(3) . . ?
C96 N91 Ni3 122.8(3) . . ?
C97 N92 H92A 120.0 . . ?
C97 N92 H92B 120.0 . . ?
H92A N92 H92B 120.0 . . ?
C102 N101 C106 117.6(4) . . ?
C102 N101 Ni3 119.9(3) . . ?
C106 N101 Ni3 122.2(3) . . ?
C107 N102 H10A 120.0 . . ?
C107 N102 H10B 120.0 . . ?
H10A N102 H10B 120.0 . . ?
C112 N111 C116 116.6(4) . . ?
C112 N111 Ni3 120.8(3) . . ?
C116 N111 Ni3 122.7(3) . . ?
C117 N112 H11A 120.0 . . ?
C117 N112 H11B 120.0 . . ?
H11A N112 H11B 120.0 . . ?
N5 C5 S5 178.9(4) . . ?
N6 C6 S6 177.2(4) . . ?
N81 C82 C83 124.2(4) . . ?
N81 C82 H82 117.9 . . ?
C83 C82 H82 117.9 . . ?
C82 C83 C84 118.6(4) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 H83 120.7 . . ?
C85 C84 C83 117.4(4) . . ?
C85 C84 C87 117.4(4) . . ?
C83 C84 C87 125.2(4) . . ?
C86 C85 C84 120.0(4) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
N81 C86 C85 123.3(4) . . ?
N81 C86 H86 118.4 . . ?
C85 C86 H86 118.4 . . ?
O81 C87 N82 122.6(4) . . ?
O81 C87 C84 119.3(4) . . ?
N82 C87 C84 118.1(4) . . ?
N91 C92 C93 123.4(4) . . ?
N91 C92 H92 118.3 . . ?
C93 C92 H92 118.3 . . ?
C92 C93 C94 118.9(4) . . ?
C92 C93 H93 120.6 . . ?
C94 C93 H93 120.6 . . ?
C95 C94 C93 118.1(4) . . ?
C95 C94 C97 120.0(3) . . ?
C93 C94 C97 121.9(4) . . ?
C94 C95 C96 119.4(4) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
N91 C96 C95 122.8(4) . . ?
N91 C96 H96 118.6 . . ?
C95 C96 H96 118.6 . . ?
O91 C97 N92 122.5(4) . . ?
O91 C97 C94 120.0(4) . . ?
N92 C97 C94 117.4(3) . . ?
N101 C102 C103 123.8(4) . . ?
N101 C102 H102 118.1 . . ?
C103 C102 H102 118.1 . . ?
C102 C103 C104 118.3(4) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C105 C104 C103 118.2(4) . . ?
C105 C104 C107 118.5(4) . . ?
C103 C104 C107 123.4(4) . . ?
C104 C105 C106 119.7(4) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
N101 C106 C105 122.4(4) . . ?
N101 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
O101 C107 N102 122.1(4) . . ?
O101 C107 C104 119.7(4) . . ?
N102 C107 C104 118.2(4) . . ?
N111 C112 C113 123.7(4) . . ?
N111 C112 H112 118.2 . . ?
C113 C112 H112 118.2 . . ?
C112 C113 C114 119.3(4) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C115 C114 C113 117.9(4) . . ?
C115 C114 C117 122.6(4) . . ?
C113 C114 C117 119.4(4) . . ?
C116 C115 C114 119.0(4) . . ?
C116 C115 H115 120.5 . . ?
C114 C115 H115 120.5 . . ?
N111 C116 C115 123.4(4) . . ?
N111 C116 H116 118.3 . . ?
C115 C116 H116 118.3 . . ?
O111 C117 N112 122.8(4) . . ?
O111 C117 C114 120.1(4) . . ?
N112 C117 C114 117.1(4) . . ?
N7 Ni4 N8 178.36(14) . . ?
N7 Ni4 N131 91.22(13) . . ?
N8 Ni4 N131 90.27(13) . . ?
N7 Ni4 N141 89.68(13) . . ?
N8 Ni4 N141 90.98(13) . . ?
N131 Ni4 N141 90.57(12) . . ?
N7 Ni4 N151 90.55(13) . . ?
N8 Ni4 N151 87.94(13) . . ?
N131 Ni4 N151 177.84(13) . . ?
N141 Ni4 N151 90.67(13) . . ?
N7 Ni4 N121 89.53(13) . . ?
N8 Ni4 N121 89.87(13) . . ?
N131 Ni4 N121 87.11(12) . . ?
N141 Ni4 N121 177.53(13) . . ?
N151 Ni4 N121 91.67(12) . . ?
C7 N7 Ni4 150.1(3) . . ?
C8 N8 Ni4 162.4(3) . . ?
C122 N121 C126 117.4(3) . . ?
C122 N121 Ni4 119.8(3) . . ?
C126 N121 Ni4 122.3(3) . . ?
C127 N122 H12A 120.0 . . ?
C127 N122 H12B 120.0 . . ?
H12A N122 H12B 120.0 . . ?
C132 N131 C136 118.1(3) . . ?
C132 N131 Ni4 119.5(3) . . ?
C136 N131 Ni4 122.0(3) . . ?
C137 N132 H13A 120.0 . . ?
C137 N132 H13B 120.0 . . ?
H13A N132 H13B 120.0 . . ?
C142 N141 C146 118.0(3) . . ?
C142 N141 Ni4 119.0(3) . . ?
C146 N141 Ni4 122.9(3) . . ?
C147 N142 H14A 120.0 . . ?
C147 N142 H14B 120.0 . . ?
H14A N142 H14B 120.0 . . ?
C156 N151 C152 117.1(3) . . ?
C156 N151 Ni4 121.9(3) . . ?
C152 N151 Ni4 120.9(3) . . ?
C157 N152 H15A 120.0 . . ?
C157 N152 H15B 120.0 . . ?
H15A N152 H15B 120.0 . . ?
N7 C7 S7 177.3(4) . . ?
N8 C8 S8 179.3(4) . . ?
N121 C122 C123 123.7(4) . . ?
N121 C122 H122 118.1 . . ?
C123 C122 H122 118.1 . . ?
C122 C123 C124 118.6(4) . . ?
C122 C123 H123 120.7 . . ?
C124 C123 H123 120.7 . . ?
C125 C124 C123 118.2(4) . . ?
C125 C124 C127 119.6(3) . . ?
C123 C124 C127 122.2(3) . . ?
C124 C125 C126 119.3(4) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
N121 C126 C125 122.7(4) . . ?
N121 C126 H126 118.7 . . ?
C125 C126 H126 118.7 . . ?
O121 C127 N122 122.0(4) . . ?
O121 C127 C124 120.0(3) . . ?
N122 C127 C124 118.0(3) . . ?
N131 C132 C133 122.8(4) . . ?
N131 C132 H132 118.6 . . ?
C133 C132 H132 118.6 . . ?
C132 C133 C134 119.0(4) . . ?
C132 C133 H133 120.5 . . ?
C134 C133 H133 120.5 . . ?
C133 C134 C135 119.0(4) . . ?
C133 C134 C137 122.3(4) . . ?
C135 C134 C137 118.7(4) . . ?
C134 C135 C136 118.2(4) . . ?
C134 C135 H135 120.9 . . ?
C136 C135 H135 120.9 . . ?
N131 C136 C135 122.9(4) . . ?
N131 C136 H136 118.6 . . ?
C135 C136 H136 118.6 . . ?
O131 C137 N132 122.7(4) . . ?
O131 C137 C134 120.9(4) . . ?
N132 C137 C134 116.4(4) . . ?
N141 C142 C143 123.2(4) . . ?
N141 C142 H142 118.4 . . ?
C143 C142 H142 118.4 . . ?
C144 C143 C142 118.7(4) . . ?
C144 C143 H143 120.7 . . ?
C142 C143 H143 120.7 . . ?
C143 C144 C145 118.4(4) . . ?
C143 C144 C147 122.1(4) . . ?
C145 C144 C147 119.5(4) . . ?
C146 C145 C144 119.1(4) . . ?
C146 C145 H145 120.5 . . ?
C144 C145 H145 120.5 . . ?
N141 C146 C145 122.6(4) . . ?
N141 C146 H146 118.7 . . ?
C145 C146 H146 118.7 . . ?
O141 C147 N142 123.0(4) . . ?
O141 C147 C144 119.8(4) . . ?
N142 C147 C144 117.1(4) . . ?
N151 C152 C153 122.9(4) . . ?
N151 C152 H152 118.6 . . ?
C153 C152 H152 118.6 . . ?
C152 C153 C154 119.8(4) . . ?
C152 C153 H153 120.1 . . ?
C154 C153 H153 120.1 . . ?
C153 C154 C155 117.6(4) . . ?
C153 C154 C157 118.8(3) . . ?
C155 C154 C157 123.6(3) . . ?
C156 C155 C154 119.5(4) . . ?
C156 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
N151 C156 C155 123.1(4) . . ?
N151 C156 H156 118.5 . . ?
C155 C156 H156 118.5 . . ?
O151 C157 N152 122.7(4) . . ?
O151 C157 C154 120.7(4) . . ?
N152 C157 C154 116.6(3) . . ?
H2A O2 H2B 104.8 . . ?
H3A O3 H3B 104.9 . . ?
H4A O4 H4B 104.5 . . ?
H5A O5 H5B 104.4 . . ?
H6A O6 H6B 104.0 . . ?
H7A O7 H7B 104.4 . . ?
H8A O8 H8B 107.9 . . ?
H9A O9 H9B 109.2 . . ?
H10C O10 H10D 104.3 . . ?

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
Ni1 N2 C2A C2B 150.6(13) . . . . ?
C2B N2 C2A S2B -2.2(12) . . . . ?
Ni1 N2 C2A S2B 148.3(5) . . . . ?
S2B S2A C2A C2B -2.2(12) . . . . ?
Ni1 N2 C2B C2A -151.4(12) . . . . ?
C2A N2 C2B S2B 7(4) . . . . ?
Ni1 N2 C2B S2B -145(3) . . . . ?
S2A C2A C2B N2 179.9(5) . . . . ?
S2B C2A C2B N2 177.2(15) . . . . ?
N2 C2A C2B S2B -177.2(15) . . . . ?
S2A C2A C2B S2B 2.7(15) . . . . ?
C2A S2B C2B N2 -6(3) . . . . ?
S2A S2B C2B N2 -7(4) . . . . ?
S2A S2B C2B C2A -1.7(10) . . . . ?
C16 N11 C12 C13 -0.6(7) . . . . ?
Ni1 N11 C12 C13 178.7(4) . . . . ?
N11 C12 C13 C14 0.1(8) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 C17 -179.4(5) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C17 C14 C15 C16 179.5(4) . . . . ?
C12 N11 C16 C15 0.7(7) . . . . ?
Ni1 N11 C16 C15 -178.6(3) . . . . ?
C14 C15 C16 N11 -0.2(7) . . . . ?
C15 C14 C17 O11 -5.7(7) . . . . ?
C13 C14 C17 O11 174.1(5) . . . . ?
C15 C14 C17 N12 173.8(5) . . . . ?
C13 C14 C17 N12 -6.5(7) . . . . ?
C26 N21 C22 C23 0.1(7) . . . . ?
Ni1 N21 C22 C23 -177.7(4) . . . . ?
N21 C22 C23 C24 -1.4(8) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C22 C23 C24 C27 -178.5(4) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C27 C24 C25 C26 -179.5(4) . . . . ?
C22 N21 C26 C25 2.1(7) . . . . ?
Ni1 N21 C26 C25 180.0(3) . . . . ?
C24 C25 C26 N21 -2.9(7) . . . . ?
C23 C24 C27 O21 -28.7(6) . . . . ?
C25 C24 C27 O21 152.2(4) . . . . ?
C23 C24 C27 N22 151.4(4) . . . . ?
C25 C24 C27 N22 -27.7(6) . . . . ?
C36 N31 C32 C33 -2.3(7) . . . . ?
Ni1 N31 C32 C33 170.1(4) . . . . ?
N31 C32 C33 C34 0.4(8) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C32 C33 C34 C37 -178.0(5) . . . . ?
C33 C34 C35 C36 -2.2(7) . . . . ?
C37 C34 C35 C36 177.7(4) . . . . ?
C32 N31 C36 C35 1.9(7) . . . . ?
Ni1 N31 C36 C35 -170.3(4) . . . . ?
C34 C35 C36 N31 0.3(7) . . . . ?
C35 C34 C37 O31 4.9(7) . . . . ?
C33 C34 C37 O31 -175.2(5) . . . . ?
C35 C34 C37 N32 -172.8(4) . . . . ?
C33 C34 C37 N32 7.1(7) . . . . ?
C46 N41 C42 C43 0.7(6) . . . . ?
Ni2 N41 C42 C43 -179.9(3) . . . . ?
N41 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C42 C43 C44 C47 -177.1(4) . . . . ?
C43 C44 C45 C46 1.5(6) . . . . ?
C47 C44 C45 C46 178.6(4) . . . . ?
C42 N41 C46 C45 0.7(6) . . . . ?
Ni2 N41 C46 C45 -178.6(3) . . . . ?
C44 C45 C46 N41 -1.8(6) . . . . ?
C45 C44 C47 O41 -18.8(6) . . . . ?
C43 C44 C47 O41 158.2(4) . . . . ?
C45 C44 C47 N42 163.9(4) . . . . ?
C43 C44 C47 N42 -19.1(6) . . . . ?
C56 N51 C52 C53 -1.2(6) . . . . ?
Ni2 N51 C52 C53 174.0(3) . . . . ?
N51 C52 C53 C54 -2.1(6) . . . . ?
C52 C53 C54 C55 3.8(6) . . . . ?
C52 C53 C54 C57 -174.5(4) . . . . ?
C53 C54 C55 C56 -2.3(6) . . . . ?
C57 C54 C55 C56 176.1(4) . . . . ?
C52 N51 C56 C55 2.8(6) . . . . ?
Ni2 N51 C56 C55 -172.1(3) . . . . ?
C54 C55 C56 N51 -1.1(6) . . . . ?
C53 C54 C57 O51 151.8(4) . . . . ?
C55 C54 C57 O51 -26.4(6) . . . . ?
C53 C54 C57 N52 -26.5(6) . . . . ?
C55 C54 C57 N52 155.2(4) . . . . ?
C66 N61 C62 C63 -2.5(6) . . . . ?
Ni2 N61 C62 C63 164.3(4) . . . . ?
N61 C62 C63 C64 -0.1(7) . . . . ?
C62 C63 C64 C65 2.5(7) . . . . ?
C62 C63 C64 C67 -176.5(4) . . . . ?
C63 C64 C65 C66 -2.2(6) . . . . ?
C67 C64 C65 C66 176.8(4) . . . . ?
C62 N61 C66 C65 2.9(6) . . . . ?
Ni2 N61 C66 C65 -164.2(3) . . . . ?
C64 C65 C66 N61 -0.5(7) . . . . ?
C63 C64 C67 O61 173.7(4) . . . . ?
C65 C64 C67 O61 -5.3(6) . . . . ?
C63 C64 C67 N62 -5.0(7) . . . . ?
C65 C64 C67 N62 176.0(4) . . . . ?
C76 N71 C72 C73 0.0(6) . . . . ?
Ni2 N71 C72 C73 177.5(3) . . . . ?
N71 C72 C73 C74 0.4(7) . . . . ?
C72 C73 C74 C75 -0.4(6) . . . . ?
C72 C73 C74 C77 -179.5(4) . . . . ?
C73 C74 C75 C76 0.0(6) . . . . ?
C77 C74 C75 C76 179.2(4) . . . . ?
C72 N71 C76 C75 -0.4(6) . . . . ?
Ni2 N71 C76 C75 -177.9(3) . . . . ?
C74 C75 C76 N71 0.4(7) . . . . ?
C75 C74 C77 O71 -23.8(6) . . . . ?
C73 C74 C77 O71 155.4(4) . . . . ?
C75 C74 C77 N72 158.2(4) . . . . ?
C73 C74 C77 N72 -22.7(6) . . . . ?
C86 N81 C82 C83 -0.6(7) . . . . ?
Ni3 N81 C82 C83 178.1(3) . . . . ?
N81 C82 C83 C84 0.6(7) . . . . ?
C82 C83 C84 C85 0.5(7) . . . . ?
C82 C83 C84 C87 -179.1(4) . . . . ?
C83 C84 C85 C86 -1.4(7) . . . . ?
C87 C84 C85 C86 178.2(4) . . . . ?
C82 N81 C86 C85 -0.3(7) . . . . ?
Ni3 N81 C86 C85 -179.0(4) . . . . ?
C84 C85 C86 N81 1.4(8) . . . . ?
C85 C84 C87 O81 19.9(7) . . . . ?
C83 C84 C87 O81 -160.5(5) . . . . ?
C85 C84 C87 N82 -159.0(4) . . . . ?
C83 C84 C87 N82 20.5(7) . . . . ?
C96 N91 C92 C93 1.8(6) . . . . ?
Ni3 N91 C92 C93 -171.6(3) . . . . ?
N91 C92 C93 C94 2.0(6) . . . . ?
C92 C93 C94 C95 -3.5(6) . . . . ?
C92 C93 C94 C97 172.7(4) . . . . ?
C93 C94 C95 C96 1.4(6) . . . . ?
C97 C94 C95 C96 -174.9(4) . . . . ?
C92 N91 C96 C95 -4.1(6) . . . . ?
Ni3 N91 C96 C95 169.2(3) . . . . ?
C94 C95 C96 N91 2.5(7) . . . . ?
C95 C94 C97 O91 10.3(6) . . . . ?
C93 C94 C97 O91 -165.9(4) . . . . ?
C95 C94 C97 N92 -172.2(4) . . . . ?
C93 C94 C97 N92 11.6(6) . . . . ?
C106 N101 C102 C103 1.2(7) . . . . ?
Ni3 N101 C102 C103 -173.1(3) . . . . ?
N101 C102 C103 C104 -0.1(7) . . . . ?
C102 C103 C104 C105 -1.4(6) . . . . ?
C102 C103 C104 C107 177.5(4) . . . . ?
C103 C104 C105 C106 1.8(7) . . . . ?
C107 C104 C105 C106 -177.1(4) . . . . ?
C102 N101 C106 C105 -0.7(7) . . . . ?
Ni3 N101 C106 C105 173.4(3) . . . . ?
C104 C105 C106 N101 -0.7(7) . . . . ?
C105 C104 C107 O101 0.0(6) . . . . ?
C103 C104 C107 O101 -178.9(4) . . . . ?
C105 C104 C107 N102 178.5(4) . . . . ?
C103 C104 C107 N102 -0.4(6) . . . . ?
C116 N111 C112 C113 1.2(7) . . . . ?
Ni3 N111 C112 C113 179.0(4) . . . . ?
N111 C112 C113 C114 -3.2(7) . . . . ?
C112 C113 C114 C115 2.1(7) . . . . ?
C112 C113 C114 C117 -177.2(4) . . . . ?
C113 C114 C115 C116 0.7(7) . . . . ?
C117 C114 C115 C116 180.0(4) . . . . ?
C112 N111 C116 C115 1.8(6) . . . . ?
Ni3 N111 C116 C115 -176.0(3) . . . . ?
C114 C115 C116 N111 -2.7(7) . . . . ?
C115 C114 C117 O111 147.9(5) . . . . ?
C113 C114 C117 O111 -32.8(6) . . . . ?
C115 C114 C117 N112 -33.7(6) . . . . ?
C113 C114 C117 N112 145.6(4) . . . . ?
C126 N121 C122 C123 -0.9(6) . . . . ?
Ni4 N121 C122 C123 171.1(3) . . . . ?
N121 C122 C123 C124 -0.8(6) . . . . ?
C122 C123 C124 C125 2.2(6) . . . . ?
C122 C123 C124 C127 -178.7(4) . . . . ?
C123 C124 C125 C126 -2.0(6) . . . . ?
C127 C124 C125 C126 178.9(4) . . . . ?
C122 N121 C126 C125 1.1(6) . . . . ?
Ni4 N121 C126 C125 -170.7(3) . . . . ?
C124 C125 C126 N121 0.3(7) . . . . ?
C125 C124 C127 O121 11.6(6) . . . . ?
C123 C124 C127 O121 -167.6(4) . . . . ?
C125 C124 C127 N122 -168.6(4) . . . . ?
C123 C124 C127 N122 12.3(6) . . . . ?
C136 N131 C132 C133 0.3(6) . . . . ?
Ni4 N131 C132 C133 -172.3(3) . . . . ?
N131 C132 C133 C134 0.1(6) . . . . ?
C132 C133 C134 C135 -0.4(6) . . . . ?
C132 C133 C134 C137 178.7(4) . . . . ?
C133 C134 C135 C136 0.2(6) . . . . ?
C137 C134 C135 C136 -178.9(4) . . . . ?
C132 N131 C136 C135 -0.6(6) . . . . ?
Ni4 N131 C136 C135 171.9(3) . . . . ?
C134 C135 C136 N131 0.3(6) . . . . ?
C133 C134 C137 O131 -159.9(4) . . . . ?
C135 C134 C137 O131 19.2(6) . . . . ?
C133 C134 C137 N132 18.8(6) . . . . ?
C135 C134 C137 N132 -162.1(4) . . . . ?
C146 N141 C142 C143 -0.5(6) . . . . ?
Ni4 N141 C142 C143 -178.7(3) . . . . ?
N141 C142 C143 C144 0.2(7) . . . . ?
C142 C143 C144 C145 0.5(6) . . . . ?
C142 C143 C144 C147 178.8(4) . . . . ?
C143 C144 C145 C146 -0.9(7) . . . . ?
C147 C144 C145 C146 -179.2(4) . . . . ?
C142 N141 C146 C145 0.1(7) . . . . ?
Ni4 N141 C146 C145 178.2(4) . . . . ?
C144 C145 C146 N141 0.6(7) . . . . ?
C143 C144 C147 O141 -155.9(4) . . . . ?
C145 C144 C147 O141 22.4(6) . . . . ?
C143 C144 C147 N142 23.8(6) . . . . ?
C145 C144 C147 N142 -157.9(4) . . . . ?
C156 N151 C152 C153 -0.7(6) . . . . ?
Ni4 N151 C152 C153 177.6(3) . . . . ?
N151 C152 C153 C154 1.0(7) . . . . ?
C152 C153 C154 C155 -0.4(6) . . . . ?
C152 C153 C154 C157 -179.2(4) . . . . ?
C153 C154 C155 C156 -0.4(6) . . . . ?
C157 C154 C155 C156 178.3(4) . . . . ?
C152 N151 C156 C155 -0.3(6) . . . . ?
Ni4 N151 C156 C155 -178.5(3) . . . . ?
C154 C155 C156 N151 0.8(6) . . . . ?
C153 C154 C157 O151 13.1(6) . . . . ?
C155 C154 C157 O151 -165.6(4) . . . . ?
C153 C154 C157 N152 -167.4(4) . . . . ?
C155 C154 C157 N152 13.9(6) . . . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.097


####################################################################### 
# 
# 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_shelx_[ni(ncs)2(isn)3(h2o)]2_5h2o_3
_database_code_depnum_ccdc_archive 'CCDC 2177870'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 N8 Ni O4 S2, 2.5(H2 O)'
_chemical_formula_sum            'C20 H25 N8 Ni O7.5 S2'
_chemical_formula_weight         604.31
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.2685(7)
_cell_length_b                   13.0098(5)
_cell_length_c                   20.5857(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.725(3)
_cell_angle_gamma                90
_cell_volume                     5124.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12170
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      79.6170
_cell_measurement_theta_min      4.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16945
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.975
_diffrn_reflns_theta_min         4.109
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -38.00   0.50    0.64    --    0.00 142.00 -41.00   50
  2  ω    -61.00 -36.00   0.50    0.64    --    0.00 129.00 147.00   50
  3  ω   -108.00 -62.00   0.50    2.54    --  -60.75-142.00 -97.00   92
  4  ω   -127.00 -87.00   0.50    2.54    --  -60.75-129.00  74.00   80
  5  ω    -76.00 -51.00   0.50    2.54    --  -60.75 129.00 147.00   50
  6  ω     43.00 113.00   0.50    2.54    --   60.75-129.00  74.00  140
  7  ω    -61.00 -36.00   0.50    2.54    -- -100.00 142.00 -41.00   50
  8  ω   -147.00 -71.00   0.50    2.54    -- -100.00-129.00  74.00  152
  9  ω     96.00 125.00   0.50    2.54    --  121.50-142.00 -97.00   58
 10  ω    111.00 136.00   0.50    2.54    --  121.50 129.00 147.00   50
 11  ω     59.00  84.00   0.50    2.54    --  121.50-129.00  74.00   50
 12  ω     97.00 146.00   0.50    2.54    --  121.50 142.00 -41.00   98
 13  ω     87.00 115.00   0.50    2.54    --  121.50-129.00  74.00   56
 14  ω      0.00  38.00   0.50    0.64    --    0.00 -99.00-120.00   76
 15  ω     24.00  76.00   0.50    0.64    --    0.00  57.00  60.00  104
 16  ω    -81.00 -55.00   0.50    0.64    --    0.00 178.00-150.00   52
 17  ω    -26.00  20.00   0.50    2.54    --  -60.75  19.00  90.00   92
 18  ω    -25.00  22.00   0.50    2.54    --  -60.75  19.00-180.00   94
 19  ω    -84.00 -59.00   0.50    2.54    --  -60.75 142.00 -41.00   50
 20  ω    -25.00  24.00   0.50    2.54    --   60.75 -19.00 -90.00   98
 21  ω    -51.00 -21.00   0.50    2.54    -- -100.00  45.00 -90.00   60
 22  ω    -49.00 -23.00   0.50    2.54    -- -100.00  45.00   0.00   52
 23  ω    -50.00 -24.00   0.50    2.54    -- -100.00  45.00 -30.00   52
 24  ω    -51.00 -23.00   0.50    2.54    -- -100.00  45.00 -60.00   56
 25  ω     50.00  86.00   0.50    2.54    --  121.50-112.00 -60.00   72
 26  ω    103.00 177.00   0.50    2.54    --  121.50 112.00 120.00  148
 27  ω     41.00  71.00   0.50    2.54    --  121.50 -95.00-120.00   60
 28  ω    132.00 165.00   0.50    2.54    --  121.50  61.00-150.00   66
 29  ω     97.00 126.00   0.50    2.54    --  121.50  61.00-150.00   58
 30  ω     59.00 108.00   0.50    2.54    --  121.50-112.00   0.00   98
 31  ω     63.00  89.00   0.50    2.54    --  121.50 -77.00-120.00   52
 32  ω     78.00 106.00   0.50    2.54    --  121.50-112.00-180.00   56
 33  ω    144.00 176.00   0.50    2.54    --  121.50  45.00 -60.00   64
 34  ω     45.00  74.00   0.50    2.54    --  121.50-112.00-180.00   58
 35  ω     51.00  77.00   0.50    2.54    --  121.50-112.00 -30.00   52
 36  ω     97.00 141.00   0.50    2.54    --  121.50  45.00 -60.00   88
 37  ω    142.00 173.00   0.50    2.54    --  121.50  61.00  60.00   62
 38  ω    145.00 171.00   0.50    2.54    --  121.50 112.00   0.00   52
 39  ω     74.00 108.00   0.50    2.54    --  121.50-112.00 150.00   68
 40  ω     95.00 122.00   0.50    2.54    --  121.50  61.00  60.00   54
 41  ω     74.00 106.00   0.50    2.54    --  121.50 -95.00-120.00   64
 42  ω     51.00  77.00   0.50    2.54    --  121.50 -77.00-180.00   52
 43  ω     57.00 119.00   0.50    2.54    --  121.50-135.00 140.83  124
 44  ω    115.00 150.00   0.50    2.54    --  121.50 112.00  90.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4142
_reflns_number_total             4664
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015a)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.049
_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)+(0.0937P)²+9.6041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A
 0.85 with sigma of 0.02
 O4-H4B
 0.85 with sigma of 0.02
 H4A-H4B
 1.37 with sigma of 0.02
 O2-H2
 0.85 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Sof(O3B)=1-FVAR(1)
 Sof(O3A)=FVAR(1)
5.a Rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
5.c X=CH2 refined with riding coordinates:
 N12(H12A,H12B), N22(H22A,H22B), N32(H32A,H32B)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.31284(2) 0.82743(3) 0.68798(2) 0.02492(17) Uani 1 1 d . . . . .
S1 S 0.19402(4) 0.89586(6) 0.87424(4) 0.0391(2) Uani 1 1 d . . . . .
S2 S 0.43803(4) 0.74285(6) 0.50660(4) 0.0378(2) Uani 1 1 d . . . . .
O1 O 0.39807(10) 0.93273(17) 0.70591(10) 0.0324(4) Uani 1 1 d . . . . .
H1A H 0.412874 0.933281 0.747444 0.049 Uiso 1 1 d R U . . .
H1B H 0.433443 0.910011 0.687334 0.049 Uiso 1 1 d R U . . .
O11 O 0.47012(15) 0.38702(19) 0.84443(13) 0.0510(6) Uani 1 1 d . . . . .
O21 O 0.03175(12) 0.46890(19) 0.66953(11) 0.0409(5) Uani 1 1 d . . . . .
O31 O 0.09628(11) 1.16503(16) 0.48380(10) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.27730(14) 0.87797(19) 0.77217(12) 0.0324(5) Uani 1 1 d . . . . .
N2 N 0.35513(13) 0.78834(19) 0.60547(12) 0.0311(5) Uani 1 1 d . . . . .
N11 N 0.37129(12) 0.71247(19) 0.74305(11) 0.0282(5) Uani 1 1 d . . . . .
N12 N 0.51370(14) 0.5011(2) 0.91968(13) 0.0395(6) Uani 1 1 d . . . . .
H12A H 0.533814 0.453917 0.944350 0.047 Uiso 1 1 calc R U . . .
H12B H 0.517450 0.564486 0.931527 0.047 Uiso 1 1 calc R U . . .
N21 N 0.22667(13) 0.72198(19) 0.66404(13) 0.0335(5) Uani 1 1 d . . . . .
N22 N 0.04899(15) 0.4581(2) 0.56348(14) 0.0409(6) Uani 1 1 d . . . . .
H22A H 0.017686 0.411140 0.555972 0.049 Uiso 1 1 calc R U . . .
H22B H 0.071394 0.479635 0.532371 0.049 Uiso 1 1 calc R U . . .
N31 N 0.25494(12) 0.94534(18) 0.63576(11) 0.0271(5) Uani 1 1 d . . . . .
N32 N 0.17305(15) 1.2822(2) 0.52892(13) 0.0388(6) Uani 1 1 d . . . . .
H32A H 0.153090 1.331398 0.505942 0.047 Uiso 1 1 calc R U . . .
H32B H 0.209326 1.294365 0.556324 0.047 Uiso 1 1 calc R U . . .
C1 C 0.24329(15) 0.8876(2) 0.81476(13) 0.0275(6) Uani 1 1 d . . . . .
C2 C 0.38928(14) 0.7692(2) 0.56417(13) 0.0274(6) Uani 1 1 d . . . . .
C12 C 0.37196(15) 0.6135(2) 0.72434(14) 0.0315(6) Uani 1 1 d . . . . .
H12 H 0.348966 0.595983 0.683589 0.038 Uiso 1 1 calc R U . . .
C13 C 0.40463(16) 0.5373(2) 0.76200(15) 0.0340(6) Uani 1 1 d . . . . .
H13 H 0.402043 0.469546 0.747426 0.041 Uiso 1 1 calc R U . . .
C14 C 0.44176(14) 0.5611(2) 0.82216(13) 0.0285(6) Uani 1 1 d . . . . .
C15 C 0.44351(16) 0.6642(2) 0.84091(14) 0.0342(6) Uani 1 1 d . . . . .
H15 H 0.468740 0.684367 0.880111 0.041 Uiso 1 1 calc R U . . .
C16 C 0.40766(17) 0.7354(2) 0.80095(14) 0.0334(6) Uani 1 1 d . . . . .
H16 H 0.408566 0.803495 0.814718 0.040 Uiso 1 1 calc R U . . .
C17 C 0.47666(16) 0.4761(2) 0.86297(15) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.22554(17) 0.6567(3) 0.61196(15) 0.0366(7) Uani 1 1 d . . . . .
H22 H 0.261859 0.661421 0.586071 0.044 Uiso 1 1 calc R U . . .
C23 C 0.17463(15) 0.5848(2) 0.59521(14) 0.0321(6) Uani 1 1 d . . . . .
H23 H 0.176665 0.542329 0.559162 0.039 Uiso 1 1 calc R U . . .
C24 C 0.11899(16) 0.5767(2) 0.63389(15) 0.0351(6) Uani 1 1 d . . . . .
C25 C 0.11909(18) 0.6441(3) 0.68614(16) 0.0398(7) Uani 1 1 d . . . . .
H25 H 0.083484 0.641491 0.712947 0.048 Uiso 1 1 calc R U . . .
C26 C 0.17252(17) 0.7153(3) 0.69817(16) 0.0373(7) Uani 1 1 d . . . . .
H26 H 0.170286 0.761483 0.732371 0.045 Uiso 1 1 calc R U . . .
C27 C 0.06264(16) 0.4972(2) 0.62274(16) 0.0356(7) Uani 1 1 d . . . . .
C32 C 0.25986(15) 1.0431(2) 0.65691(13) 0.0297(6) Uani 1 1 d . . . . .
H32 H 0.286186 1.056717 0.696777 0.036 Uiso 1 1 calc R U . . .
C33 C 0.22768(16) 1.1241(2) 0.62223(14) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.233490 1.190970 0.637917 0.037 Uiso 1 1 calc R U . . .
C34 C 0.18629(14) 1.1045(2) 0.56330(13) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.17934(15) 1.0035(2) 0.54234(14) 0.0307(6) Uani 1 1 d . . . . .
H35 H 0.151323 0.987301 0.503800 0.037 Uiso 1 1 calc R U . . .
C36 C 0.21456(15) 0.9269(2) 0.57941(14) 0.0312(6) Uani 1 1 d . . . . .
H36 H 0.210014 0.859456 0.564542 0.037 Uiso 1 1 calc R U . . .
C37 C 0.14783(15) 1.1871(2) 0.52208(13) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.500000 0.7363(4) 0.250000 0.0764(13) Uani 1 2 d DS T P . .
H2 H 0.488(4) 0.696(5) 0.285(2) 0.115 Uiso 1 1 d D U . . .
O3A O 0.5594(3) 0.8174(4) 0.3784(3) 0.0613(15) Uani 0.685(12) 1 d . U P A 1
O3B O 0.5716(7) 0.7794(10) 0.3498(7) 0.064(2) Uani 0.315(12) 1 d . U P A 2
O4 O 0.38332(15) 0.0299(2) 0.55283(13) 0.0544(7) Uani 1 1 d D . . . .
H4A H 0.364(3) -0.017(3) 0.574(2) 0.082 Uiso 1 1 d D U . . .
H4B H 0.407(3) 0.067(3) 0.5839(19) 0.082 Uiso 1 1 d D 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
Ni1 O1 2.137(2) . ?
Ni1 N1 2.045(3) . ?
Ni1 N2 2.033(2) . ?
Ni1 N11 2.119(2) . ?
Ni1 N21 2.166(3) . ?
Ni1 N31 2.115(2) . ?
S1 C1 1.638(3) . ?
S2 C2 1.633(3) . ?
O1 H1A 0.8690 . ?
O1 H1B 0.8713 . ?
O11 C17 1.223(4) . ?
O21 C27 1.246(4) . ?
O31 C37 1.227(4) . ?
N1 C1 1.161(4) . ?
N2 C2 1.161(4) . ?
N11 C12 1.345(4) . ?
N11 C16 1.343(4) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N12 C17 1.335(4) . ?
N21 C22 1.366(4) . ?
N21 C26 1.327(4) . ?
N22 H22A 0.8600 . ?
N22 H22B 0.8600 . ?
N22 C27 1.320(4) . ?
N31 C32 1.344(4) . ?
N31 C36 1.341(4) . ?
N32 H32A 0.8600 . ?
N32 H32B 0.8600 . ?
N32 C37 1.330(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C14 C15 1.395(4) . ?
C14 C17 1.499(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(5) . ?
C24 C25 1.387(5) . ?
C24 C27 1.498(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(5) . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.395(4) . ?
C34 C35 1.385(4) . ?
C34 C37 1.509(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
O2 H2 0.94(3) . ?
O4 H4A 0.857(19) . ?
O4 H4B 0.883(19) . ?

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
O1 Ni1 N21 176.81(9) . . ?
N1 Ni1 O1 88.53(9) . . ?
N1 Ni1 N11 89.04(9) . . ?
N1 Ni1 N21 94.17(11) . . ?
N1 Ni1 N31 89.34(9) . . ?
N2 Ni1 O1 85.96(9) . . ?
N2 Ni1 N1 174.44(10) . . ?
N2 Ni1 N11 91.75(9) . . ?
N2 Ni1 N21 91.32(10) . . ?
N2 Ni1 N31 89.77(9) . . ?
N11 Ni1 O1 90.61(9) . . ?
N11 Ni1 N21 91.14(9) . . ?
N31 Ni1 O1 88.38(9) . . ?
N31 Ni1 N11 178.11(9) . . ?
N31 Ni1 N21 89.94(9) . . ?
Ni1 O1 H1A 109.4 . . ?
Ni1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
C1 N1 Ni1 161.6(2) . . ?
C2 N2 Ni1 169.2(2) . . ?
C12 N11 Ni1 123.03(19) . . ?
C16 N11 Ni1 120.5(2) . . ?
C16 N11 C12 116.4(2) . . ?
H12A N12 H12B 120.0 . . ?
C17 N12 H12A 120.0 . . ?
C17 N12 H12B 120.0 . . ?
C22 N21 Ni1 120.9(2) . . ?
C26 N21 Ni1 123.4(2) . . ?
C26 N21 C22 115.7(3) . . ?
H22A N22 H22B 120.0 . . ?
C27 N22 H22A 120.0 . . ?
C27 N22 H22B 120.0 . . ?
C32 N31 Ni1 120.58(18) . . ?
C36 N31 Ni1 121.9(2) . . ?
C36 N31 C32 117.5(2) . . ?
H32A N32 H32B 120.0 . . ?
C37 N32 H32A 120.0 . . ?
C37 N32 H32B 120.0 . . ?
N1 C1 S1 177.4(3) . . ?
N2 C2 S2 179.4(3) . . ?
N11 C12 H12 118.2 . . ?
N11 C12 C13 123.5(3) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 117.0(3) . . ?
C13 C14 C17 119.0(3) . . ?
C15 C14 C17 124.0(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
N11 C16 C15 123.8(3) . . ?
N11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
O11 C17 N12 121.9(3) . . ?
O11 C17 C14 120.1(3) . . ?
N12 C17 C14 118.0(3) . . ?
N21 C22 H22 117.7 . . ?
N21 C22 C23 124.6(3) . . ?
C23 C22 H22 117.7 . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C27 123.4(3) . . ?
C25 C24 C23 117.2(3) . . ?
C25 C24 C27 119.3(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
N21 C26 C25 124.2(3) . . ?
N21 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
O21 C27 N22 122.6(3) . . ?
O21 C27 C24 119.3(3) . . ?
N22 C27 C24 118.1(3) . . ?
N31 C32 H32 118.5 . . ?
N31 C32 C33 123.0(3) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C37 123.5(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C37 118.5(2) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
N31 C36 C35 123.1(3) . . ?
N31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
O31 C37 N32 122.9(3) . . ?
O31 C37 C34 120.1(3) . . ?
N32 C37 C34 117.0(3) . . ?
H4A O4 H4B 104(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O21 0.87 1.96 2.795(3) 160.3 4_556 yes
O1 H1B O21 0.87 2.11 2.805(3) 135.7 3 yes
N12 H12A O31 0.86 2.07 2.908(3) 165.5 8_566 yes
N12 H12B S2 0.86 2.74 3.567(3) 162.9 2_656 yes
N22 H22A S2 0.86 2.80 3.633(3) 164.9 3_445 yes
N22 H22B O4 0.86 2.05 2.862(4) 156.6 7_556 yes
N32 H32A O4 0.86 2.24 3.092(4) 171.6 7_566 yes
N32 H32B S1 0.86 2.58 3.395(3) 159.7 4_556 yes
C12 H12 S1 0.93 2.94 3.626(3) 131.6 4_546 yes
C15 H15 S2 0.93 2.87 3.799(3) 172.9 2_656 yes
C16 H16 O21 0.93 2.44 3.286(4) 150.6 4_556 yes
C22 H22 N2 0.93 2.44 3.043(4) 122.7 . yes
C23 H23 O4 0.93 2.63 3.459(4) 149.0 7_556 yes
C25 H25 O2 0.93 2.45 3.181(4) 136.0 7_566 yes
C26 H26 N1 0.93 2.61 3.186(4) 120.5 . yes
O2 H2 O11 0.94(3) 1.70(3) 2.636(4) 174(7) 6_565 yes
O4 H4A N2 0.857(19) 2.63(3) 3.389(4) 149(5) 1_545 yes
O4 H4A N31 0.857(19) 2.63(4) 3.352(3) 143(5) 1_545 yes
O4 H4B O3A 0.883(19) 1.78(3) 2.608(7) 155(5) 5_666 yes
O4 H4B O3B 0.883(19) 2.43(3) 3.243(15) 154(5) 5_666 yes

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
Ni1 N11 C12 C13 -174.3(2) . . . . ?
Ni1 N11 C16 C15 176.3(2) . . . . ?
Ni1 N21 C22 C23 177.1(2) . . . . ?
Ni1 N21 C26 C25 -175.8(3) . . . . ?
Ni1 N31 C32 C33 174.8(2) . . . . ?
Ni1 N31 C36 C35 -176.2(2) . . . . ?
N11 C12 C13 C14 -2.4(5) . . . . ?
N21 C22 C23 C24 0.1(5) . . . . ?
N31 C32 C33 C34 1.9(5) . . . . ?
C12 N11 C16 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C12 C13 C14 C17 179.5(3) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C13 C14 C17 O11 -2.8(4) . . . . ?
C13 C14 C17 N12 178.1(3) . . . . ?
C14 C15 C16 N11 -1.4(5) . . . . ?
C15 C14 C17 O11 176.7(3) . . . . ?
C15 C14 C17 N12 -2.4(4) . . . . ?
C16 N11 C12 C13 2.8(4) . . . . ?
C17 C14 C15 C16 -177.6(3) . . . . ?
C22 N21 C26 C25 3.7(5) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C22 C23 C24 C27 -176.4(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C23 C24 C27 O21 153.5(3) . . . . ?
C23 C24 C27 N22 -24.9(4) . . . . ?
C24 C25 C26 N21 -2.6(5) . . . . ?
C25 C24 C27 O21 -23.9(4) . . . . ?
C25 C24 C27 N22 157.7(3) . . . . ?
C26 N21 C22 C23 -2.5(5) . . . . ?
C27 C24 C25 C26 177.6(3) . . . . ?
C32 N31 C36 C35 1.1(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C32 C33 C34 C37 179.0(3) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C37 O31 -156.5(3) . . . . ?
C33 C34 C37 N32 24.4(4) . . . . ?
C34 C35 C36 N31 0.9(5) . . . . ?
C35 C34 C37 O31 22.4(4) . . . . ?
C35 C34 C37 N32 -156.8(3) . . . . ?
C36 N31 C32 C33 -2.5(4) . . . . ?
C37 C34 C35 C36 179.7(3) . . . . ?

_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_5-[ni(ncs)2(isn)4]3h2o
_database_code_depnum_ccdc_archive 'CCDC 2177872'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N10 Ni O4 S2, H6 O3'
_chemical_formula_sum            'C26 H30 N10 Ni O7 S2'
_chemical_formula_weight         717.43
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.2189(2)
_cell_length_b                   20.4103(2)
_cell_length_c                   8.44050(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.0
_cell_volume                     3138.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18948
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      77.2050
_cell_measurement_theta_min      3.2520
_cell_oxdiff_angle_alpha         90.0320(14)
_cell_oxdiff_angle_beta          90.0220(13)
_cell_oxdiff_angle_gamma         90.0356(14)
_cell_oxdiff_length_a            18.2177(3)
_cell_oxdiff_length_b            20.4044(4)
_cell_oxdiff_length_c            8.44350(12)
_cell_oxdiff_measurement_reflns_used 18943
_cell_oxdiff_volume              3138.62(9)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            30013
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.238
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 117.00   0.50    0.12    --  111.75  61.00-150.00   50
  2  ω     98.00 146.00   0.50    0.12    --  111.75  77.00-180.00   96
  3  ω    152.00 177.00   0.50    0.12    --  111.75  61.00-150.00   50
  4  ω    144.00 170.00   0.50    0.12    --  111.75  45.00 -60.00   52
  5  ω    136.00 162.00   0.50    0.12    --  111.75  15.00-120.00   52
  6  ω    112.00 137.00   0.50    0.12    --  111.75  45.00 -60.00   50
  7  ω     92.00 118.00   0.50    0.12    --  111.75  15.00-120.00   52
  8  ω     93.00 178.00   0.50    0.12    --  111.75  45.00 -30.00  170
  9  ω    113.00 171.00   0.50    0.12    --  111.75  15.00 109.00  116
 10  ω    108.00 134.00   0.50    0.12    --  111.75  30.00 120.00   52
 11  ω     66.00 108.00   0.50    0.12    --  111.75  15.00 109.00   84
 12  ω   -111.00   1.00   0.50    0.05    --  -42.29 -15.00 -60.00  224
 13  ω    -80.00 -34.00   0.50    0.12    --  -90.25 113.00 -93.00   92
 14  ω    -77.00 -51.00   0.50    0.12    --  -90.25 128.00 167.00   52
 15  ω     49.00  74.00   0.50    0.05    --   42.29-128.00  93.00   50
 16  ω     86.00 112.00   0.50    0.12    --  111.75-143.00 -77.00   52
 17  ω     83.00 108.00   0.50    0.12    --  111.75-125.00-120.00   50
 18  ω     67.00  93.00   0.50    0.12    --  111.75-125.00-180.00   52
 19  ω     62.00 102.00   0.50    0.12    --  111.75 -95.00-120.00   80
 20  ω     49.00  96.00   0.50    0.12    --  111.75-125.00 -30.00   94
 21  ω     46.00  71.00   0.50    0.12    --  111.75 -88.00 -30.39   50
 22  ω     46.00  82.00   0.50    0.12    --  111.75 -95.00  30.00   72
 23  ω    103.00 145.00   0.50    0.12    --  111.75 -88.00 -30.39   84
 24  ω     69.00 114.00   0.50    0.12    --  111.75 -82.00 173.96   90
 25  ω     76.00 108.00   0.50    0.12    --  111.75-113.00 174.00   64
 26  ω     37.00 103.00   0.50    0.12    --  111.75 -95.00 120.00  132
 27  ω     38.00 107.00   0.50    0.12    --  111.75 -79.00 133.35  138
 28  ω     46.00  71.00   0.50    0.12    --  111.75 -61.00 120.00   50
 29  ω     61.00  86.00   0.50    0.12    --  111.75 -77.00 -30.00   50
 30  ω     39.00  65.00   0.50    0.12    --  111.75 -61.00 -30.00   52
 31  ω     62.00 100.00   0.50    0.12    --  111.75 -77.00 -90.00   76
 32  ω     43.00  71.00   0.50    0.12    --  111.75 -61.00-180.00   56
 33  ω     39.00  66.00   0.50    0.12    --  111.75 -61.00-150.00   54
 34  ω     38.00  64.00   0.50    0.12    --  111.75 -77.00-180.00   52
 35  ω     -9.00  17.00   0.50    0.05    --   42.29 -19.00-180.00   52
 36  ω     43.00  68.00   0.50    0.12    --  111.75 -61.00  60.00   50
 37  ω    102.00 142.00   0.50    0.12    --  111.75 113.00 -93.00   80
 38  ω    123.00 170.00   0.50    0.12    --  111.75 125.00-150.00   94
 39  ω     70.00 121.00   0.50    0.05    --   42.29 178.00-150.00  102
 40  ω    125.00 178.00   0.50    0.12    --  111.75 125.00 -60.00  106
 41  ω    138.00 171.00   0.50    0.12    --  111.75 125.00  30.00   66
 42  ω     96.00 174.00   0.50    0.12    --  111.75 125.00  90.00  156
 43  ω     98.00 129.00   0.50    0.12    --  111.75 125.00 150.00   62
 44  ω    135.00 160.00   0.50    0.12    --  111.75 128.00 167.00   50
 45  ω    136.00 164.00   0.50    0.12    --  111.75 125.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0543206000
_diffrn_orient_matrix_UB_12      0.0562314000
_diffrn_orient_matrix_UB_13      0.0326938000
_diffrn_orient_matrix_UB_21      0.0646625000
_diffrn_orient_matrix_UB_22      0.0482742000
_diffrn_orient_matrix_UB_23      0.0154624000
_diffrn_orient_matrix_UB_31      -0.0043716000
_diffrn_orient_matrix_UB_32      0.0144126000
_diffrn_orient_matrix_UB_33      -0.1788378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3161
_reflns_number_total             3333
_reflns_odcompleteness_completeness 96.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.92a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.070
_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)+(0.0373P)²+1.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H2A(0.5) H2B(0.5) H1C(0.5)
3.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
3.c X=CH2 refined with riding coordinates:
 N12(H12A,H12B), N22(H22A,H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.500000 0.76540(2) 0.250000 0.01442(10) Uani 1 2 d S T P . .
S1 S 0.71144(2) 0.76357(2) 0.60000(5) 0.03198(11) Uani 1 1 d . . . . .
O11 O 0.70807(6) 0.50899(5) -0.10134(12) 0.0248(2) Uani 1 1 d . . . . .
O21 O 0.37369(6) 1.02051(5) 0.75314(11) 0.0248(2) Uani 1 1 d . . . . .
N1 N 0.58960(6) 0.76562(5) 0.39798(13) 0.0206(2) Uani 1 1 d . . . . .
N11 N 0.55027(6) 0.69128(5) 0.11084(12) 0.0171(2) Uani 1 1 d . . . . .
N12 N 0.73207(7) 0.59452(6) -0.26247(15) 0.0295(3) Uani 1 1 d . . . . .
H12A H 0.767306 0.573291 -0.311968 0.035 Uiso 1 1 calc R U . . .
H12B H 0.721152 0.634925 -0.290228 0.035 Uiso 1 1 calc R U . . .
N21 N 0.45003(6) 0.83747(5) 0.39391(12) 0.0164(2) Uani 1 1 d . . . . .
N22 N 0.32769(7) 0.93107(6) 0.87598(14) 0.0261(3) Uani 1 1 d . . . . .
H22A H 0.311028 0.953901 0.956768 0.031 Uiso 1 1 calc R U . . .
H22B H 0.321296 0.888345 0.873166 0.031 Uiso 1 1 calc R U . . .
C1 C 0.64020(7) 0.76417(6) 0.48106(15) 0.0187(3) Uani 1 1 d . . . . .
C12 C 0.59136(7) 0.64601(6) 0.18380(15) 0.0191(2) Uani 1 1 d . . . . .
H12 H 0.589814 0.643510 0.296138 0.023 Uiso 1 1 calc R U . . .
C13 C 0.63599(7) 0.60272(6) 0.10231(15) 0.0194(3) Uani 1 1 d . . . . .
H13 H 0.663515 0.570446 0.157527 0.023 Uiso 1 1 calc R U . . .
C14 C 0.63981(7) 0.60730(6) -0.06171(15) 0.0178(2) Uani 1 1 d . . . . .
C15 C 0.59497(7) 0.65235(7) -0.13868(15) 0.0204(3) Uani 1 1 d . . . . .
H15 H 0.594685 0.655325 -0.251005 0.025 Uiso 1 1 calc R U . . .
C16 C 0.55080(7) 0.69272(6) -0.04796(15) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.519402 0.722849 -0.100560 0.023 Uiso 1 1 calc R U . . .
C17 C 0.69533(7) 0.56556(6) -0.14574(15) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.48910(7) 0.88744(6) 0.45387(15) 0.0176(2) Uani 1 1 d . . . . .
H22 H 0.537544 0.894677 0.416085 0.021 Uiso 1 1 calc R U . . .
C23 C 0.46103(7) 0.92875(6) 0.56905(14) 0.0177(2) Uani 1 1 d . . . . .
H23 H 0.489412 0.964439 0.607332 0.021 Uiso 1 1 calc R U . . .
C24 C 0.39079(7) 0.91749(6) 0.62825(14) 0.0168(2) Uani 1 1 d . . . . .
C25 C 0.34982(7) 0.86675(6) 0.56390(15) 0.0183(2) Uani 1 1 d . . . . .
H25 H 0.301396 0.858147 0.600088 0.022 Uiso 1 1 calc R U . . .
C26 C 0.38124(7) 0.82885(6) 0.44545(15) 0.0183(2) Uani 1 1 d . . . . .
H26 H 0.352523 0.795157 0.398672 0.022 Uiso 1 1 calc R U . . .
C27 C 0.36260(7) 0.96117(6) 0.75793(15) 0.0183(2) Uani 1 1 d . . . . .
O1 O 0.57935(7) 0.44049(6) 0.00403(15) 0.0315(2) Uani 1 1 d G . . . .
H1A H 0.560400 0.457742 0.088989 0.047 Uiso 0.5 1 d G U P . .
H1B H 0.622645 0.458266 -0.003368 0.047 Uiso 1 1 d G U . . .
O2 O 0.500000 0.50052(9) 0.250000 0.0308(3) Uani 1 2 d GS T P . .
H2A H 0.472606 0.475264 0.308269 0.046 Uiso 0.5 1 d G U P . .
H2B H 0.523472 0.524957 0.317663 0.046 Uiso 0.5 1 d G U P . .
H1C H 0.555(2) 0.451(2) -0.054(5) 0.034(12) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0555(12) 3_655 ?
Ni1 N1 2.0555(12) . ?
Ni1 N11 2.1231(11) 3_655 ?
Ni1 N11 2.1231(11) . ?
Ni1 N21 2.1139(11) 3_655 ?
Ni1 N21 2.1138(11) . ?
S1 C1 1.6409(14) . ?
O11 C17 1.2359(17) . ?
O21 C27 1.2286(17) . ?
N1 C1 1.1586(19) . ?
N11 C12 1.3392(17) . ?
N11 C16 1.3407(16) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N12 C17 1.3298(18) . ?
N21 C22 1.3427(16) . ?
N21 C26 1.3382(17) . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N22 C27 1.3322(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3837(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3894(18) . ?
C14 C15 1.3911(18) . ?
C14 C17 1.5006(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3830(18) . ?
C16 H16 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.3848(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3928(18) . ?
C24 C25 1.3873(18) . ?
C24 C27 1.5022(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3876(18) . ?
C26 H26 0.9500 . ?
O1 H1A 0.8703 . ?
O1 H1B 0.8704 . ?
O1 H1C 0.69(5) . ?
O2 H2A 0.87(4) 3_655 ?
O2 H2A 0.8699 . ?
O2 H2B 0.87(4) 3_655 ?
O2 H2B 0.8705 . ?

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
N1 Ni1 N1 179.76(6) 3_655 . ?
N1 Ni1 N11 90.45(4) 3_655 . ?
N1 Ni1 N11 89.72(4) 3_655 3_655 ?
N1 Ni1 N11 89.72(4) . . ?
N1 Ni1 N11 90.46(4) . 3_655 ?
N1 Ni1 N21 90.32(4) 3_655 . ?
N1 Ni1 N21 90.32(4) . 3_655 ?
N1 Ni1 N21 89.51(4) 3_655 3_655 ?
N1 Ni1 N21 89.51(4) . . ?
N11 Ni1 N11 89.10(6) . 3_655 ?
N21 Ni1 N11 178.44(4) . . ?
N21 Ni1 N11 178.44(4) 3_655 3_655 ?
N21 Ni1 N11 89.55(4) . 3_655 ?
N21 Ni1 N11 89.55(4) 3_655 . ?
N21 Ni1 N21 91.81(6) . 3_655 ?
C1 N1 Ni1 178.41(10) . . ?
C12 N11 Ni1 118.59(8) . . ?
C12 N11 C16 118.09(11) . . ?
C16 N11 Ni1 122.72(9) . . ?
H12A N12 H12B 120.0 . . ?
C17 N12 H12A 120.0 . . ?
C17 N12 H12B 120.0 . . ?
C22 N21 Ni1 121.11(8) . . ?
C26 N21 Ni1 119.91(8) . . ?
C26 N21 C22 118.29(11) . . ?
H22A N22 H22B 120.0 . . ?
C27 N22 H22A 120.0 . . ?
C27 N22 H22B 120.0 . . ?
N1 C1 S1 178.86(12) . . ?
N11 C12 H12 118.6 . . ?
N11 C12 C13 122.72(11) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.80(12) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 118.71(12) . . ?
C13 C14 C17 117.81(12) . . ?
C15 C14 C17 123.40(12) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.49(12) . . ?
C16 C15 H15 120.8 . . ?
N11 C16 C15 123.00(12) . . ?
N11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
O11 C17 N12 123.06(12) . . ?
O11 C17 C14 120.91(12) . . ?
N12 C17 C14 115.92(12) . . ?
N21 C22 H22 119.0 . . ?
N21 C22 C23 122.09(11) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.39(12) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C27 118.53(11) . . ?
C25 C24 C23 118.49(11) . . ?
C25 C24 C27 122.98(11) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.44(12) . . ?
C26 C25 H25 120.8 . . ?
N21 C26 C25 123.17(12) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
O21 C27 N22 123.90(12) . . ?
O21 C27 C24 120.33(12) . . ?
N22 C27 C24 115.75(12) . . ?
H1A O1 H1B 104.5 . . ?
H1A O1 H1C 101.7 . . ?
H1B O1 H1C 113.8 . . ?
H2A O2 H2A 107.3 . 3_655 ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2B 104.5 3_655 3_655 ?
H2A O2 H2B 115.4 . 3_655 ?
H2B O2 H2A 115.4 . 3_655 ?
H2B O2 H2B 110.1 . 3_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12A O21 0.88 2.27 2.9909(16) 138.8 6_656 yes
N12 H12B S1 0.88 2.79 3.6597(13) 169.9 1_554 yes
N22 H22A O11 0.88 2.36 3.1408(16) 147.6 4_466 yes
N22 H22B S1 0.88 2.63 3.4980(13) 171.4 3_656 yes
C12 H12 O1 0.95 2.46 3.2358(17) 138.7 7_566 yes
C26 H26 S1 0.95 2.84 3.6435(13) 143.5 4_466 yes

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
Ni1 N11 C12 C13 -168.86(10) . . . . ?
Ni1 N11 C16 C15 166.98(10) . . . . ?
Ni1 N21 C22 C23 -168.87(9) . . . . ?
Ni1 N21 C26 C25 166.94(10) . . . . ?
N11 C12 C13 C14 1.6(2) . . . . ?
N21 C22 C23 C24 1.70(19) . . . . ?
C12 N11 C16 C15 -4.0(2) . . . . ?
C12 C13 C14 C15 -4.20(19) . . . . ?
C12 C13 C14 C17 172.64(12) . . . . ?
C13 C14 C15 C16 2.82(19) . . . . ?
C13 C14 C17 O11 38.33(18) . . . . ?
C13 C14 C17 N12 -137.83(13) . . . . ?
C14 C15 C16 N11 1.3(2) . . . . ?
C15 C14 C17 O11 -144.99(14) . . . . ?
C15 C14 C17 N12 38.85(19) . . . . ?
C16 N11 C12 C13 2.45(19) . . . . ?
C17 C14 C15 C16 -173.83(12) . . . . ?
C22 N21 C26 C25 -3.67(19) . . . . ?
C22 C23 C24 C25 -3.01(18) . . . . ?
C22 C23 C24 C27 177.49(11) . . . . ?
C23 C24 C25 C26 1.11(18) . . . . ?
C23 C24 C27 O21 41.65(18) . . . . ?
C23 C24 C27 N22 -136.66(13) . . . . ?
C24 C25 C26 N21 2.30(19) . . . . ?
C25 C24 C27 O21 -137.83(13) . . . . ?
C25 C24 C27 N22 43.85(18) . . . . ?
C26 N21 C22 C23 1.61(18) . . . . ?
C27 C24 C25 C26 -179.40(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2178978'
loop_
_audit_author_name
_audit_author_address
'Dubravka Matkovic-Calogovic'
;University of Zagreb, Faculty of Science
Croatia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N10 Ni O4 S2, 1.25(H2 O)'
_chemical_formula_sum            'C26 H26.50 N10 Ni O5.25 S2'
_chemical_formula_weight         685.90
_chemical_absolute_configuration ?
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
S S 0.3331 0.5567 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   12.5286(3)
_cell_length_b                   31.4399(6)
_cell_length_c                   16.4687(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 110.301(2)
_cell_angle_gamma                90.0
_cell_volume                     6084.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16024
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      74.1010
_cell_measurement_theta_min      2.7920
_cell_oxdiff_angle_alpha         90.0285(16)
_cell_oxdiff_angle_beta          110.3066(18)
_cell_oxdiff_angle_gamma         89.9733(18)
_cell_oxdiff_length_a            12.5259(3)
_cell_oxdiff_length_b            31.4520(7)
_cell_oxdiff_length_c            16.4665(3)
_cell_oxdiff_measurement_reflns_used 16003
_cell_oxdiff_volume              6084.1(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30792
_diffrn_reflns_point_group_measured_fraction_full 0.770
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         2.811
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  26.00   0.50    1.25    --  -47.04  96.00 174.00  202
  2  ω      8.00  70.00   0.50    1.25    --   47.04 -96.00  65.00  124
  3  ω   -144.00-105.00   0.50    4.02    --  -86.25 -96.00  65.00   78
  4  ω    -71.00 -46.00   0.50    4.02    --  -86.25  96.00 174.00   50
  5  ω     68.00 101.00   0.50    4.02    --  107.75 -96.00  65.00   66
  6  ω    107.00 174.00   0.50    4.02    --  107.75  96.00 174.00  134
  7  ω   -106.00 -80.00   0.50    1.25    --  -47.04-125.00-150.00   52
  8  ω   -118.00 -90.00   0.50    1.25    --  -47.04 -77.00-180.00   56
  9  ω   -120.00 -88.00   0.50    1.25    --  -47.04 -77.00  90.00   64
 10  ω   -115.00 -89.00   0.50    1.25    --  -47.04 -77.00 120.00   52
 11  ω     90.00 118.00   0.50    1.25    --   47.04  77.00-120.00   56
 12  ω     36.00  69.00   0.50    4.02    --  107.75 -61.00  60.00   66
 13  ω    146.00 173.00   0.50    4.02    --  107.75  15.00  90.00   54
 14  ω     36.00  68.00   0.50    4.02    --  107.75 -61.00 -30.00   64
 15  ω    108.00 133.00   0.50    4.02    --  107.75  15.00  90.00   50
 16  ω     36.00  70.00   0.50    4.02    --  107.75 -61.00-120.00   68
 17  ω     39.00  99.00   0.50    4.02    --  107.75 -77.00 -30.00  120
 18  ω     62.00  96.00   0.50    4.02    --  107.75 -77.00  60.00   68
 19  ω     61.00  99.00   0.50    4.02    --  107.75 -77.00-150.00   76
 20  ω     95.00 155.00   0.50    4.02    --  107.75  30.00-120.00  120
 21  ω     99.00 173.00   0.50    4.02    --  107.75 125.00-120.00  148
 22  ω     38.00  96.00   0.50    4.02    --  107.75 -77.00-180.00  116
 23  ω    129.00 178.00   0.50    4.02    --  107.75  30.00 120.00   98
 24  ω     40.00  87.00   0.50    4.02    --  107.75 -95.00 150.00   94
 25  ω     35.00  63.00   0.50    4.02    --  107.75 -61.00 -60.00   56
 26  ω     99.00 139.00   0.50    4.02    --  107.75 125.00   0.00   80
 27  ω    145.00 174.00   0.50    4.02    --  107.75 125.00   0.00   58
 28  ω     74.00  99.00   0.50    4.02    --  107.75 -77.00 120.00   50
 29  ω     40.00  71.00   0.50    4.02    --  107.75 -61.00 -90.00   62
 30  ω     63.00 100.00   0.50    4.02    --  107.75 -77.00  30.00   74
 31  ω     36.00  61.00   0.50    4.02    --  107.75 -95.00 120.00   50
 32  ω     80.00 105.00   0.50    4.02    --  107.75 -95.00 120.00   50
 33  ω     36.00  61.00   0.50    4.02    --  107.75 -61.00-150.00   50
 34  ω    -71.00 -46.00   0.50    4.02    --  -86.25  96.00 174.00   50
 35  ω    -14.00  27.00   0.50    1.25    --  -47.29  19.00-120.00   82
 36  ω    -59.00   5.00   0.50    1.25    --  -47.29  57.00-180.00  128
 37  ω     88.00 118.00   0.50    1.25    --   47.29  77.00 -90.00   60
 38  ω     34.00  68.00   0.50    1.25    --   47.29-125.00  30.00   68
 39  ω     89.00 118.00   0.50    1.25    --   47.29  77.00-150.00   58
 40  ω   -106.00 -72.00   0.50    4.02    --  -86.25 -61.00  90.00   68
 41  ω   -155.00-129.00   0.50    4.02    --  -86.25 -45.00  90.00   52
 42  ω    -98.00 -73.00   0.50    4.02    --  -86.25 -45.00  90.00   50
 43  ω    -51.00 -26.00   0.50    4.02    --  -86.25  45.00 120.00   50
 44  ω     75.00 105.00   0.50    4.02    --  107.75-125.00 -30.00   60
 45  ω     35.00  61.00   0.50    4.02    --  107.75-125.00-120.00   52
 46  ω     67.00 106.00   0.50    4.02    --  107.75-125.00  90.00   78
 47  ω     75.00 112.00   0.50    4.02    --  107.75-125.00-120.00   74
 48  ω     94.00 121.00   0.50    4.02    --  107.75  15.00 -30.00   54
 49  ω     88.00 114.00   0.50    4.02    --  107.75  77.00 120.00   52
 50  ω     68.00  80.50   0.50    4.02    --  107.75-125.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1132580000
_diffrn_orient_matrix_UB_12      0.0227629000
_diffrn_orient_matrix_UB_13      -0.0482280000
_diffrn_orient_matrix_UB_21      -0.0660288000
_diffrn_orient_matrix_UB_22      -0.0398385000
_diffrn_orient_matrix_UB_23      0.0097848000
_diffrn_orient_matrix_UB_31      -0.0031755000
_diffrn_orient_matrix_UB_32      0.0171529000
_diffrn_orient_matrix_UB_33      0.0867759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.547
_reflns_Friedel_fraction_full    0.546
_reflns_Friedel_fraction_max     0.546
_reflns_number_gt                7878
_reflns_number_total             8442
_reflns_odcompleteness_completeness 74.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 2495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.038
_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)+(0.0707P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O3(0.5) H3A(0.5) H3B(0.5)
3.a Free rotating group:
 O1(H1A,H1B,O2,H2A,H2B), O3(H3A,H3B)
3.b Rotating group:
 N32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46), C52(H52), C53(H53), C55(H55), C56(H56), C62(H62), C63(H63),
 C65(H65), C66(H66), C72(H72), C73(H73), C75(H75), C76(H76), C82(H82), C83(H83),
  C85(H85), C86(H86)
3.d X=CH2 refined with riding coordinates:
 N12(H12A,H12B), N22(H22A,H22B), N42(H42A,H42B), N52(H52A,H52B), N62(H62A,
 H62B), N72(H72A,H72B), N82(H82A,H82B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ni1 Ni 0.37944(6) 0.41529(2) 0.39183(4) 0.02078(17) Uani 1 1 d . . . . .
Ni2 Ni 0.74248(6) 0.70920(2) 0.64348(4) 0.02267(17) Uani 1 1 d . . . . .
N1 N 0.2384(3) 0.39478(12) 0.4168(2) 0.0268(8) Uani 1 1 d . . . . .
N2 N 0.5202(3) 0.43218(13) 0.3609(2) 0.0265(8) Uani 1 1 d . . . . .
N3 N 0.5698(3) 0.69940(13) 0.6066(3) 0.0281(8) Uani 1 1 d . . . . .
N4 N 0.9139(3) 0.71721(13) 0.6781(3) 0.0286(9) Uani 1 1 d . . . . .
C1 C 0.1545(4) 0.37805(15) 0.4140(3) 0.0256(9) Uani 1 1 d . . . . .
C2 C 0.5678(4) 0.43632(14) 0.3120(3) 0.0262(10) Uani 1 1 d . . . . .
C3 C 0.4789(4) 0.68710(15) 0.5960(3) 0.0258(10) Uani 1 1 d . . . . .
C4 C 1.0050(4) 0.71715(14) 0.6734(3) 0.0253(10) Uani 1 1 d . . . . .
S1 S 0.03734(10) 0.35380(5) 0.41071(8) 0.0384(3) Uani 1 1 d . . . . .
S2 S 0.63005(12) 0.44266(4) 0.24055(9) 0.0397(3) Uani 1 1 d . . . . .
S3 S 0.34904(10) 0.67093(4) 0.58056(8) 0.0374(3) Uani 1 1 d . . . . .
S4 S 1.13158(10) 0.71634(4) 0.66591(9) 0.0353(3) Uani 1 1 d . . . . .
O11 O -0.0466(3) 0.43549(14) -0.0241(3) 0.0501(11) Uani 1 1 d . . . . .
O21 O 0.4629(3) 0.20301(11) 0.2963(2) 0.0384(8) Uani 1 1 d . . . . .
O31 O 0.6367(4) 0.44573(15) 0.8440(3) 0.0597(13) Uani 1 1 d . . . . .
O41 O 0.1338(4) 0.61520(14) 0.4096(4) 0.0627(13) Uani 1 1 d . . . . .
O51 O 0.8071(4) 0.65150(13) 1.0720(2) 0.0484(10) Uani 1 1 d . . . . .
O61 O 0.6827(4) 0.93383(12) 0.6166(4) 0.0536(12) Uani 1 1 d . . . . .
O71 O 0.5429(3) 0.67095(13) 0.2026(2) 0.0418(9) Uani 1 1 d . . . . .
O81 O 0.8783(4) 0.48898(12) 0.6418(3) 0.0454(9) Uani 1 1 d . . . . .
C12 C 0.3024(4) 0.45150(15) 0.2111(3) 0.0288(10) Uani 1 1 d . . . . .
H12 H 0.371766 0.466634 0.235882 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2267(4) 0.46496(16) 0.1319(3) 0.0313(10) Uani 1 1 d . . . . .
H13 H 0.243413 0.489062 0.103626 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1263(4) 0.44269(16) 0.0948(3) 0.0283(10) Uani 1 1 d . . . . .
C15 C 0.1108(4) 0.40583(16) 0.1355(3) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.046693 0.388118 0.108907 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1892(4) 0.39512(15) 0.2150(3) 0.0287(10) Uani 1 1 d . . . . .
H16 H 0.176508 0.370273 0.243198 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0321(4) 0.45913(19) 0.0158(3) 0.0354(12) Uani 1 1 d . . . . .
C22 C 0.4289(4) 0.33393(15) 0.3173(3) 0.0277(10) Uani 1 1 d . . . . .
H22 H 0.414996 0.351746 0.268091 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4516(4) 0.29131(15) 0.3101(3) 0.0269(9) Uani 1 1 d . . . . .
H23 H 0.451686 0.280212 0.256460 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4741(4) 0.26495(15) 0.3811(3) 0.0256(9) Uani 1 1 d . . . . .
C25 C 0.4737(5) 0.28328(16) 0.4582(3) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.491231 0.266586 0.509264 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4478(4) 0.32532(15) 0.4597(3) 0.0280(10) Uani 1 1 d . . . . .
H26 H 0.445180 0.337070 0.512069 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4995(4) 0.21910(15) 0.3706(3) 0.0305(10) Uani 1 1 d . . . . .
C32 C 0.4299(4) 0.43590(14) 0.5818(3) 0.0252(9) Uani 1 1 d . . . . .
H32 H 0.349621 0.439376 0.562657 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4930(4) 0.44479(15) 0.6675(3) 0.0306(10) Uani 1 1 d . . . . .
H33 H 0.456465 0.453794 0.706327 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6114(4) 0.44031(15) 0.6959(3) 0.0323(11) Uani 1 1 d . . . . .
C35 C 0.6594(4) 0.42656(16) 0.6365(3) 0.0315(10) Uani 1 1 d . . . . .
H35 H 0.739437 0.423020 0.653467 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5901(4) 0.41797(15) 0.5522(3) 0.0267(9) Uani 1 1 d . . . . .
H36 H 0.624140 0.408389 0.512185 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6812(5) 0.44711(17) 0.7890(3) 0.0433(14) Uani 1 1 d . . . . .
C42 C 0.4040(4) 0.51095(15) 0.4231(3) 0.0313(10) Uani 1 1 d . . . . .
H42 H 0.482490 0.503830 0.445483 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3738(5) 0.55273(16) 0.4224(3) 0.0358(11) Uani 1 1 d . . . . .
H43 H 0.430473 0.574080 0.442805 0.043 Uiso 1 1 calc R U . . .
C44 C 0.2593(4) 0.56362(15) 0.3915(3) 0.0315(10) Uani 1 1 d . . . . .
C45 C 0.1803(4) 0.53106(17) 0.3623(4) 0.0353(11) Uani 1 1 d . . . . .
H45 H 0.101091 0.537134 0.340914 0.042 Uiso 1 1 calc R U . . .
C46 C 0.2181(4) 0.49009(16) 0.3647(3) 0.0306(10) Uani 1 1 d . . . . .
H46 H 0.163340 0.468059 0.344772 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2196(5) 0.60856(17) 0.3913(4) 0.0383(12) Uani 1 1 d . . . . .
C52 C 0.7139(4) 0.67091(15) 0.8038(3) 0.0254(9) Uani 1 1 d . . . . .
H52 H 0.669060 0.650874 0.762917 0.030 Uiso 1 1 calc R U . . .
C53 C 0.7297(4) 0.66489(16) 0.8906(3) 0.0300(10) Uani 1 1 d . . . . .
H53 H 0.699309 0.640510 0.908814 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7905(4) 0.69490(16) 0.9503(3) 0.0261(9) Uani 1 1 d . . . . .
C55 C 0.8353(4) 0.72946(16) 0.9204(3) 0.0302(10) Uani 1 1 d . . . . .
H55 H 0.876873 0.750778 0.959511 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8188(4) 0.73246(16) 0.8334(3) 0.0291(10) Uani 1 1 d . . . . .
H56 H 0.851100 0.755887 0.813756 0.035 Uiso 1 1 calc R U . . .
C57 C 0.8098(5) 0.68767(17) 1.0446(3) 0.0349(11) Uani 1 1 d . . . . .
C62 C 0.6275(5) 0.78878(15) 0.6713(3) 0.0317(10) Uani 1 1 d . . . . .
H62 H 0.585722 0.768398 0.690697 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5961(5) 0.83081(16) 0.6684(3) 0.0340(11) Uani 1 1 d . . . . .
H63 H 0.533641 0.838969 0.685019 0.041 Uiso 1 1 calc R U . . .
C64 C 0.6560(4) 0.86101(15) 0.6412(3) 0.0258(9) Uani 1 1 d . . . . .
C65 C 0.7499(4) 0.84754(15) 0.6220(3) 0.0281(10) Uani 1 1 d . . . . .
H65 H 0.795674 0.867528 0.605733 0.034 Uiso 1 1 calc R U . . .
C66 C 0.7761(4) 0.80468(15) 0.6268(3) 0.0269(10) Uani 1 1 d . . . . .
H66 H 0.841207 0.795837 0.614205 0.032 Uiso 1 1 calc R U . . .
C67 C 0.6215(5) 0.90731(16) 0.6306(3) 0.0340(11) Uani 1 1 d . . . . .
C72 C 0.7983(4) 0.68601(15) 0.4860(3) 0.0264(9) Uani 1 1 d . . . . .
H72 H 0.864319 0.674792 0.528883 0.032 Uiso 1 1 calc R U . . .
C73 C 0.7759(4) 0.67455(15) 0.4008(3) 0.0278(10) Uani 1 1 d . . . . .
H73 H 0.824962 0.655576 0.385713 0.033 Uiso 1 1 calc R U . . .
C74 C 0.6799(4) 0.69127(16) 0.3372(3) 0.0289(10) Uani 1 1 d . . . . .
C75 C 0.6151(4) 0.72026(17) 0.3625(3) 0.0319(11) Uani 1 1 d . . . . .
H75 H 0.551410 0.733396 0.320450 0.038 Uiso 1 1 calc R U . . .
C76 C 0.6430(4) 0.73013(16) 0.4490(3) 0.0306(10) Uani 1 1 d . . . . .
H76 H 0.597946 0.750375 0.465409 0.037 Uiso 1 1 calc R U . . .
C77 C 0.6449(5) 0.67640(16) 0.2445(3) 0.0327(11) Uani 1 1 d . . . . .
C82 C 0.6833(4) 0.62041(15) 0.5662(3) 0.0269(9) Uani 1 1 d . . . . .
H82 H 0.618135 0.635200 0.529904 0.032 Uiso 1 1 calc R U . . .
C83 C 0.6969(4) 0.57867(15) 0.5479(3) 0.0271(9) Uani 1 1 d . . . . .
H83 H 0.642555 0.565142 0.499576 0.033 Uiso 1 1 calc R U . . .
C84 C 0.7912(4) 0.55632(15) 0.6011(3) 0.0261(9) Uani 1 1 d . . . . .
C85 C 0.8649(4) 0.57709(15) 0.6728(3) 0.0276(10) Uani 1 1 d . . . . .
H85 H 0.927020 0.562245 0.712815 0.033 Uiso 1 1 calc R U . . .
C86 C 0.8474(4) 0.61941(15) 0.6857(3) 0.0260(9) Uani 1 1 d . . . . .
H86 H 0.900864 0.633576 0.733567 0.031 Uiso 1 1 calc R U . . .
C87 C 0.8143(4) 0.51121(16) 0.5827(3) 0.0327(11) Uani 1 1 d . . . . .
N11 N 0.2823(3) 0.41822(12) 0.2540(2) 0.0255(8) Uani 1 1 d . . . . .
N12 N 0.0391(4) 0.49993(16) -0.0025(3) 0.0402(10) Uani 1 1 d . . . . .
H12A H -0.015217 0.511755 -0.045928 0.048 Uiso 1 1 calc R U . . .
H12B H 0.097933 0.515143 0.028729 0.048 Uiso 1 1 calc R U . . .
N21 N 0.4259(3) 0.35094(11) 0.3905(2) 0.0240(8) Uani 1 1 d . . . . .
N22 N 0.5595(4) 0.19746(14) 0.4405(3) 0.0375(10) Uani 1 1 d . . . . .
H22A H 0.575517 0.170497 0.436050 0.045 Uiso 1 1 calc R U . . .
H22B H 0.583441 0.210037 0.491396 0.045 Uiso 1 1 calc R U . . .
N31 N 0.4771(3) 0.42267(11) 0.5251(2) 0.0222(7) Uani 1 1 d . . . . .
N32 N 0.7931(5) 0.4548(2) 0.8059(4) 0.0708(19) Uani 1 1 d . . . . .
H32A H 0.813355 0.445775 0.762070 0.085 Uiso 1 1 d R U . . .
H32B H 0.835036 0.441143 0.853660 0.085 Uiso 1 1 d R U . . .
N41 N 0.3280(3) 0.47952(12) 0.3937(2) 0.0259(8) Uani 1 1 d . . . . .
N42 N 0.2786(5) 0.63813(14) 0.3695(3) 0.0415(11) Uani 1 1 d . . . . .
H42A H 0.257420 0.664928 0.367238 0.050 Uiso 1 1 calc R U . . .
H42B H 0.339233 0.631163 0.357154 0.050 Uiso 1 1 calc R U . . .
N51 N 0.7586(3) 0.70349(12) 0.7751(2) 0.0239(8) Uani 1 1 d . . . . .
N52 N 0.8311(5) 0.72219(15) 1.0954(3) 0.0427(11) Uani 1 1 d . . . . .
H52A H 0.843943 0.719532 1.151233 0.051 Uiso 1 1 calc R U . . .
H52B H 0.832145 0.747526 1.073027 0.051 Uiso 1 1 calc R U . . .
N61 N 0.7140(3) 0.77519(12) 0.6483(2) 0.0264(8) Uani 1 1 d . . . . .
N62 N 0.5206(6) 0.91569(18) 0.6346(5) 0.0655(19) Uani 1 1 d . . . . .
H62A H 0.494119 0.941878 0.626788 0.079 Uiso 1 1 calc R U . . .
H62B H 0.479465 0.895121 0.645028 0.079 Uiso 1 1 calc R U . . .
N71 N 0.7316(3) 0.71211(12) 0.5108(2) 0.0258(8) Uani 1 1 d . . . . .
N72 N 0.7282(4) 0.66800(15) 0.2161(3) 0.0391(10) Uani 1 1 d . . . . .
H72A H 0.713304 0.657680 0.163646 0.047 Uiso 1 1 calc R U . . .
H72B H 0.799147 0.672683 0.249503 0.047 Uiso 1 1 calc R U . . .
N81 N 0.7582(3) 0.64160(12) 0.6335(2) 0.0233(8) Uani 1 1 d . . . . .
N82 N 0.7640(4) 0.49722(13) 0.5023(3) 0.0347(9) Uani 1 1 d . . . . .
H82A H 0.775324 0.470934 0.488779 0.042 Uiso 1 1 calc R U . . .
H82B H 0.719285 0.514240 0.462493 0.042 Uiso 1 1 calc R U . . .
O1 O -0.1317(3) 0.56187(14) -0.0958(3) 0.0567(12) Uani 1 1 d G . . . .
H1A H -0.149279 0.566374 -0.049871 0.085 Uiso 1 1 d G U . . .
H1B H -0.089673 0.582610 -0.102450 0.085 Uiso 1 1 d G U . . .
O2 O 0.4733(3) 0.62280(14) 0.3244(2) 0.0547(11) Uani 1 1 d G . . . .
H2A H 0.488452 0.639750 0.288075 0.082 Uiso 1 1 d G U . . .
H2B H 0.517520 0.600959 0.328497 0.082 Uiso 1 1 d G U . . .
O3 O 0.9397(10) 0.3876(6) 0.7831(11) 0.099(4) Uani 0.5 1 d G . P . .
H3A H 0.975740 0.368193 0.765194 0.149 Uiso 0.5 1 d G U P . .
H3B H 0.992949 0.401365 0.822780 0.149 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.051(4) . ?
Ni1 N2 2.067(4) . ?
Ni1 N11 2.173(4) . ?
Ni1 N21 2.107(4) . ?
Ni1 N31 2.123(4) . ?
Ni1 N41 2.123(4) . ?
Ni2 N3 2.058(4) . ?
Ni2 N4 2.037(4) . ?
Ni2 N51 2.113(4) . ?
Ni2 N61 2.111(4) . ?
Ni2 N71 2.144(4) . ?
Ni2 N81 2.146(4) . ?
N1 C1 1.163(6) . ?
N2 C2 1.164(6) . ?
N3 C3 1.157(6) . ?
N4 C4 1.171(6) . ?
C1 S1 1.638(5) . ?
C2 S2 1.634(5) . ?
C3 S3 1.638(5) . ?
C4 S4 1.632(5) . ?
O11 C17 1.228(7) . ?
O21 C27 1.256(7) . ?
O31 C37 1.217(8) . ?
O41 C47 1.230(8) . ?
O51 C57 1.228(7) . ?
O61 C67 1.208(7) . ?
O71 C77 1.236(7) . ?
O81 C87 1.240(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C12 N11 1.335(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 C15 1.386(7) . ?
C14 C17 1.512(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9500 . ?
C16 N11 1.334(6) . ?
C17 N12 1.328(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
C22 N21 1.331(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(7) . ?
C24 C25 1.396(7) . ?
C24 C27 1.499(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(7) . ?
C26 H26 0.9500 . ?
C26 N21 1.344(6) . ?
C27 N22 1.323(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(7) . ?
C32 N31 1.332(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(8) . ?
C34 C35 1.383(8) . ?
C34 C37 1.494(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 N31 1.338(6) . ?
C37 N32 1.353(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(7) . ?
C42 N41 1.341(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(8) . ?
C44 C45 1.389(8) . ?
C44 C47 1.497(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(7) . ?
C46 H46 0.9500 . ?
C46 N41 1.333(6) . ?
C47 N42 1.313(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(7) . ?
C52 N51 1.331(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(7) . ?
C54 C55 1.389(7) . ?
C54 C57 1.505(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(7) . ?
C56 H56 0.9500 . ?
C56 N51 1.348(6) . ?
C57 N52 1.339(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(7) . ?
C62 N61 1.337(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(7) . ?
C64 C65 1.386(7) . ?
C64 C67 1.511(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(7) . ?
C66 H66 0.9500 . ?
C66 N61 1.335(6) . ?
C67 N62 1.315(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(7) . ?
C72 N71 1.333(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.394(7) . ?
C74 C75 1.377(7) . ?
C74 C77 1.510(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(7) . ?
C76 H76 0.9500 . ?
C76 N71 1.344(6) . ?
C77 N72 1.310(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.370(7) . ?
C82 N81 1.353(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.392(7) . ?
C84 C85 1.384(7) . ?
C84 C87 1.500(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.377(7) . ?
C86 H86 0.9500 . ?
C86 N81 1.345(6) . ?
C87 N82 1.329(7) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N22 H22A 0.8800 . ?
N22 H22B 0.8800 . ?
N32 H32A 0.8899 . ?
N32 H32B 0.8900 . ?
N42 H42A 0.8800 . ?
N42 H42B 0.8800 . ?
N52 H52A 0.8800 . ?
N52 H52B 0.8800 . ?
N62 H62A 0.8800 . ?
N62 H62B 0.8800 . ?
N72 H72A 0.8800 . ?
N72 H72B 0.8800 . ?
N82 H82A 0.8800 . ?
N82 H82B 0.8800 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8684 . ?
O2 H2A 0.8696 . ?
O2 H2B 0.8699 . ?
O3 H3A 0.8694 . ?
O3 H3B 0.8701 . ?

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
N1 Ni1 N2 175.85(16) . . ?
N1 Ni1 N11 90.75(15) . . ?
N1 Ni1 N21 87.75(15) . . ?
N1 Ni1 N31 93.12(15) . . ?
N1 Ni1 N41 90.52(16) . . ?
N2 Ni1 N11 87.05(15) . . ?
N2 Ni1 N21 88.93(16) . . ?
N2 Ni1 N31 89.54(15) . . ?
N2 Ni1 N41 92.79(16) . . ?
N21 Ni1 N11 94.96(14) . . ?
N21 Ni1 N31 93.08(14) . . ?
N21 Ni1 N41 178.27(16) . . ?
N31 Ni1 N11 171.21(14) . . ?
N31 Ni1 N41 87.13(14) . . ?
N41 Ni1 N11 84.95(14) . . ?
N3 Ni2 N51 90.38(16) . . ?
N3 Ni2 N61 89.11(16) . . ?
N3 Ni2 N71 90.98(15) . . ?
N3 Ni2 N81 86.80(15) . . ?
N4 Ni2 N3 178.24(17) . . ?
N4 Ni2 N51 90.39(16) . . ?
N4 Ni2 N61 92.48(16) . . ?
N4 Ni2 N71 88.18(16) . . ?
N4 Ni2 N81 91.61(15) . . ?
N51 Ni2 N71 177.01(16) . . ?
N51 Ni2 N81 90.90(14) . . ?
N61 Ni2 N51 90.14(15) . . ?
N61 Ni2 N71 92.54(15) . . ?
N61 Ni2 N81 175.78(16) . . ?
N71 Ni2 N81 86.52(14) . . ?
C1 N1 Ni1 164.7(4) . . ?
C2 N2 Ni1 152.2(4) . . ?
C3 N3 Ni2 166.8(4) . . ?
C4 N4 Ni2 159.8(4) . . ?
N1 C1 S1 179.1(4) . . ?
N2 C2 S2 177.9(4) . . ?
N3 C3 S3 178.6(4) . . ?
N4 C4 S4 179.1(5) . . ?
C13 C12 H12 118.5 . . ?
N11 C12 H12 118.5 . . ?
N11 C12 C13 123.0(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 C17 121.7(5) . . ?
C15 C14 C17 120.2(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.6 . . ?
N11 C16 C15 122.7(5) . . ?
N11 C16 H16 118.6 . . ?
O11 C17 C14 119.7(5) . . ?
O11 C17 N12 124.5(5) . . ?
N12 C17 C14 115.6(4) . . ?
C23 C22 H22 118.7 . . ?
N21 C22 H22 118.7 . . ?
N21 C22 C23 122.5(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 117.3(4) . . ?
C23 C24 C27 118.0(4) . . ?
C25 C24 C27 124.7(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.4 . . ?
N21 C26 C25 123.1(4) . . ?
N21 C26 H26 118.4 . . ?
O21 C27 C24 118.7(4) . . ?
O21 C27 N22 123.1(4) . . ?
N22 C27 C24 118.3(4) . . ?
C33 C32 H32 118.6 . . ?
N31 C32 H32 118.6 . . ?
N31 C32 C33 122.7(4) . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(5) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C37 120.3(5) . . ?
C35 C34 C33 117.7(4) . . ?
C35 C34 C37 121.9(5) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(5) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 118.8 . . ?
N31 C36 C35 122.4(4) . . ?
N31 C36 H36 118.8 . . ?
O31 C37 C34 120.2(6) . . ?
O31 C37 N32 124.3(5) . . ?
N32 C37 C34 115.6(6) . . ?
C43 C42 H42 118.4 . . ?
N41 C42 H42 118.4 . . ?
N41 C42 C43 123.1(5) . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(5) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C47 122.3(5) . . ?
C45 C44 C43 117.8(5) . . ?
C45 C44 C47 119.9(5) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 118.3 . . ?
N41 C46 C45 123.3(5) . . ?
N41 C46 H46 118.3 . . ?
O41 C47 C44 118.5(5) . . ?
O41 C47 N42 124.7(5) . . ?
N42 C47 C44 116.8(5) . . ?
C53 C52 H52 118.5 . . ?
N51 C52 H52 118.5 . . ?
N51 C52 C53 123.0(4) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 C52 119.1(5) . . ?
C54 C53 H53 120.5 . . ?
C53 C54 C55 118.2(4) . . ?
C53 C54 C57 118.8(4) . . ?
C55 C54 C57 122.9(4) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 118.7 . . ?
N51 C56 C55 122.7(5) . . ?
N51 C56 H56 118.7 . . ?
O51 C57 C54 120.2(4) . . ?
O51 C57 N52 123.1(5) . . ?
N52 C57 C54 116.7(5) . . ?
C63 C62 H62 118.4 . . ?
N61 C62 H62 118.4 . . ?
N61 C62 C63 123.2(4) . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(5) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 C65 117.7(4) . . ?
C63 C64 C67 122.3(4) . . ?
C65 C64 C67 120.0(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.3(4) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 118.5 . . ?
N61 C66 C65 122.9(4) . . ?
N61 C66 H66 118.5 . . ?
O61 C67 C64 120.8(5) . . ?
O61 C67 N62 123.8(5) . . ?
N62 C67 C64 115.4(5) . . ?
C73 C72 H72 118.5 . . ?
N71 C72 H72 118.5 . . ?
N71 C72 C73 123.0(4) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 118.9(4) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 C77 121.0(5) . . ?
C75 C74 C73 117.9(4) . . ?
C75 C74 C77 121.0(5) . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.7(5) . . ?
C76 C75 H75 120.1 . . ?
C75 C76 H76 118.9 . . ?
N71 C76 C75 122.3(5) . . ?
N71 C76 H76 118.9 . . ?
O71 C77 C74 119.2(5) . . ?
O71 C77 N72 124.9(5) . . ?
N72 C77 C74 115.8(5) . . ?
C83 C82 H82 118.4 . . ?
N81 C82 H82 118.4 . . ?
N81 C82 C83 123.2(4) . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.2(4) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 C87 122.1(4) . . ?
C85 C84 C83 117.9(4) . . ?
C85 C84 C87 120.0(4) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 C84 119.5(4) . . ?
C86 C85 H85 120.2 . . ?
C85 C86 H86 118.5 . . ?
N81 C86 C85 123.0(4) . . ?
N81 C86 H86 118.5 . . ?
O81 C87 C84 119.4(5) . . ?
O81 C87 N82 123.4(5) . . ?
N82 C87 C84 117.2(4) . . ?
C12 N11 Ni1 116.5(3) . . ?
C16 N11 Ni1 124.0(3) . . ?
C16 N11 C12 117.7(4) . . ?
C17 N12 H12A 120.0 . . ?
C17 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C22 N21 Ni1 119.3(3) . . ?
C22 N21 C26 117.7(4) . . ?
C26 N21 Ni1 122.8(3) . . ?
C27 N22 H22A 120.0 . . ?
C27 N22 H22B 120.0 . . ?
H22A N22 H22B 120.0 . . ?
C32 N31 Ni1 121.5(3) . . ?
C32 N31 C36 118.5(4) . . ?
C36 N31 Ni1 119.8(3) . . ?
C37 N32 H32A 110.1 . . ?
C37 N32 H32B 110.3 . . ?
H32A N32 H32B 108.5 . . ?
C42 N41 Ni1 121.7(3) . . ?
C46 N41 Ni1 120.9(3) . . ?
C46 N41 C42 117.4(4) . . ?
C47 N42 H42A 120.0 . . ?
C47 N42 H42B 120.0 . . ?
H42A N42 H42B 120.0 . . ?
C52 N51 Ni2 121.8(3) . . ?
C52 N51 C56 117.8(4) . . ?
C56 N51 Ni2 120.3(3) . . ?
C57 N52 H52A 120.0 . . ?
C57 N52 H52B 120.0 . . ?
H52A N52 H52B 120.0 . . ?
C62 N61 Ni2 119.3(3) . . ?
C66 N61 Ni2 123.5(3) . . ?
C66 N61 C62 117.3(4) . . ?
C67 N62 H62A 120.0 . . ?
C67 N62 H62B 120.0 . . ?
H62A N62 H62B 120.0 . . ?
C72 N71 Ni2 117.5(3) . . ?
C72 N71 C76 117.9(4) . . ?
C76 N71 Ni2 122.3(3) . . ?
C77 N72 H72A 120.0 . . ?
C77 N72 H72B 120.0 . . ?
H72A N72 H72B 120.0 . . ?
C82 N81 Ni2 119.6(3) . . ?
C86 N81 Ni2 122.9(3) . . ?
C86 N81 C82 117.0(4) . . ?
C87 N82 H82A 120.0 . . ?
C87 N82 H82B 120.0 . . ?
H82A N82 H82B 120.0 . . ?
H1A O1 H1B 109.6 . . ?
H2A O2 H2B 104.6 . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 N2 0.95 2.49 3.039(6) 116.5 . yes
C13 H13 O61 0.95 2.57 3.224(6) 126.1 4_464 yes
C16 H16 S4 0.95 2.98 3.613(5) 125.6 2_464 yes
C22 H22 S3 0.95 2.99 3.676(5) 130.0 2_564 yes
C22 H22 N11 0.95 2.63 3.187(6) 117.9 . yes
C25 H25 S4 0.95 3.02 3.918(5) 159.0 3_445 yes
C32 H32 O61 0.95 2.55 3.340(6) 141.2 3_445 yes
C36 H36 N2 0.95 2.49 2.996(6) 113.2 . yes
C46 H46 N1 0.95 2.61 3.103(6) 112.5 . yes
C52 H52 S2 0.95 2.98 3.765(5) 140.6 2_565 yes
C63 H63 O21 0.95 2.65 3.285(6) 124.9 2_565 yes
C66 H66 O71 0.95 2.65 3.228(6) 119.4 4_565 yes
C72 H72 N4 0.95 2.67 3.145(6) 111.3 . yes
C82 H82 N3 0.95 2.56 3.048(6) 111.9 . yes
C83 H83 O31 0.95 2.56 3.269(6) 131.5 2_564 yes
C86 H86 S1 0.95 2.85 3.740(5) 156.1 2_665 yes
N12 H12A O1 0.88 2.11 2.906(6) 150.1 . yes
N12 H12B O61 0.88 2.17 2.996(7) 155.1 4_464 yes
N22 H22A O41 0.88 1.99 2.854(6) 166.0 3_545 yes
N22 H22B S4 0.88 2.73 3.553(5) 155.9 3_445 yes
N32 H32B O11 0.89 2.05 2.888(7) 155.9 1_656 yes
N42 H42B O2 0.88 1.95 2.828(7) 173.0 . yes
N52 H52A O21 0.88 2.39 3.200(6) 152.6 3_556 yes
N52 H52A N72 0.88 2.63 3.207(6) 123.7 1_556 yes
N52 H52B S3 0.88 2.57 3.383(5) 153.5 4_565 yes
N62 H62A O81 0.88 2.15 2.941(6) 149.7 3_455 yes
N62 H62B O51 0.88 2.54 3.281(9) 142.2 4_464 yes
N72 H72A O51 0.88 2.22 2.917(6) 135.8 1_554 yes
N72 H72B O21 0.88 2.15 2.984(6) 158.4 3 yes
N82 H82A O1 0.88 2.34 3.039(6) 136.1 2_665 yes
N82 H82B O31 0.88 2.25 3.110(6) 165.5 2_564 yes

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
C12 C13 C14 C15 -5.2(7) . . . . ?
C12 C13 C14 C17 170.7(5) . . . . ?
C13 C12 N11 Ni1 -159.9(4) . . . . ?
C13 C12 N11 C16 5.6(7) . . . . ?
C13 C14 C15 C16 6.6(7) . . . . ?
C13 C14 C17 O11 167.4(5) . . . . ?
C13 C14 C17 N12 -15.9(7) . . . . ?
C14 C15 C16 N11 -2.0(7) . . . . ?
C15 C14 C17 O11 -16.9(7) . . . . ?
C15 C14 C17 N12 159.9(5) . . . . ?
C15 C16 N11 Ni1 160.2(4) . . . . ?
C15 C16 N11 C12 -4.1(7) . . . . ?
C17 C14 C15 C16 -169.3(4) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C22 C23 C24 C27 -179.3(4) . . . . ?
C23 C22 N21 Ni1 -175.8(4) . . . . ?
C23 C22 N21 C26 1.1(7) . . . . ?
C23 C24 C25 C26 2.1(7) . . . . ?
C23 C24 C27 O21 -24.0(7) . . . . ?
C23 C24 C27 N22 156.0(5) . . . . ?
C24 C25 C26 N21 -2.3(8) . . . . ?
C25 C24 C27 O21 157.2(5) . . . . ?
C25 C24 C27 N22 -22.8(7) . . . . ?
C25 C26 N21 Ni1 177.4(4) . . . . ?
C25 C26 N21 C22 0.6(7) . . . . ?
C27 C24 C25 C26 -179.1(5) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C32 C33 C34 C37 -176.3(5) . . . . ?
C33 C32 N31 Ni1 -173.8(4) . . . . ?
C33 C32 N31 C36 -0.3(7) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C33 C34 C37 O31 18.9(8) . . . . ?
C33 C34 C37 N32 -160.8(5) . . . . ?
C34 C35 C36 N31 0.3(7) . . . . ?
C35 C34 C37 O31 -156.4(5) . . . . ?
C35 C34 C37 N32 23.9(8) . . . . ?
C35 C36 N31 Ni1 173.3(4) . . . . ?
C35 C36 N31 C32 -0.4(7) . . . . ?
C37 C34 C35 C36 175.6(5) . . . . ?
C42 C43 C44 C45 -0.2(8) . . . . ?
C42 C43 C44 C47 178.1(5) . . . . ?
C43 C42 N41 Ni1 177.7(4) . . . . ?
C43 C42 N41 C46 -1.7(7) . . . . ?
C43 C44 C45 C46 -0.3(8) . . . . ?
C43 C44 C47 O41 -140.9(6) . . . . ?
C43 C44 C47 N42 40.5(7) . . . . ?
C44 C45 C46 N41 -0.2(8) . . . . ?
C45 C44 C47 O41 37.3(8) . . . . ?
C45 C44 C47 N42 -141.3(5) . . . . ?
C45 C46 N41 Ni1 -178.2(4) . . . . ?
C45 C46 N41 C42 1.2(7) . . . . ?
C47 C44 C45 C46 -178.6(5) . . . . ?
C52 C53 C54 C55 -1.4(7) . . . . ?
C52 C53 C54 C57 -178.6(4) . . . . ?
C53 C52 N51 Ni2 175.5(4) . . . . ?
C53 C52 N51 C56 -2.2(7) . . . . ?
C53 C54 C55 C56 -0.6(7) . . . . ?
C53 C54 C57 O51 23.9(8) . . . . ?
C53 C54 C57 N52 -157.0(5) . . . . ?
C54 C55 C56 N51 1.3(8) . . . . ?
C55 C54 C57 O51 -153.1(5) . . . . ?
C55 C54 C57 N52 26.0(8) . . . . ?
C55 C56 N51 Ni2 -177.7(4) . . . . ?
C55 C56 N51 C52 0.1(7) . . . . ?
C57 C54 C55 C56 176.4(5) . . . . ?
C62 C63 C64 C65 -3.2(7) . . . . ?
C62 C63 C64 C67 175.8(5) . . . . ?
C63 C62 N61 Ni2 -173.7(4) . . . . ?
C63 C62 N61 C66 4.3(8) . . . . ?
C63 C64 C65 C66 3.1(7) . . . . ?
C63 C64 C67 O61 171.2(5) . . . . ?
C63 C64 C67 N62 -11.2(7) . . . . ?
C64 C65 C66 N61 0.8(7) . . . . ?
C65 C64 C67 O61 -9.8(7) . . . . ?
C65 C64 C67 N62 167.8(5) . . . . ?
C65 C66 N61 Ni2 173.5(3) . . . . ?
C65 C66 N61 C62 -4.4(7) . . . . ?
C67 C64 C65 C66 -176.0(4) . . . . ?
C72 C73 C74 C75 3.2(7) . . . . ?
C72 C73 C74 C77 -173.8(4) . . . . ?
C73 C72 N71 Ni2 158.6(4) . . . . ?
C73 C72 N71 C76 -4.6(7) . . . . ?
C73 C74 C75 C76 -3.3(7) . . . . ?
C73 C74 C77 O71 139.7(5) . . . . ?
C73 C74 C77 N72 -36.7(7) . . . . ?
C74 C75 C76 N71 -0.6(8) . . . . ?
C75 C74 C77 O71 -37.2(7) . . . . ?
C75 C74 C77 N72 146.4(5) . . . . ?
C75 C76 N71 Ni2 -157.8(4) . . . . ?
C75 C76 N71 C72 4.5(7) . . . . ?
C77 C74 C75 C76 173.7(5) . . . . ?
C82 C83 C84 C85 2.8(7) . . . . ?
C82 C83 C84 C87 -177.1(5) . . . . ?
C83 C82 N81 Ni2 170.1(4) . . . . ?
C83 C82 N81 C86 -2.4(7) . . . . ?
C83 C84 C85 C86 -4.6(7) . . . . ?
C83 C84 C87 O81 -160.0(5) . . . . ?
C83 C84 C87 N82 20.0(7) . . . . ?
C84 C85 C86 N81 3.1(7) . . . . ?
C85 C84 C87 O81 20.1(7) . . . . ?
C85 C84 C87 N82 -159.9(5) . . . . ?
C85 C86 N81 Ni2 -171.7(3) . . . . ?
C85 C86 N81 C82 0.4(7) . . . . ?
C87 C84 C85 C86 175.3(4) . . . . ?
N11 C12 C13 C14 -0.9(8) . . . . ?
N21 C22 C23 C24 -1.1(7) . . . . ?
N31 C32 C33 C34 0.9(7) . . . . ?
N41 C42 C43 C44 1.3(8) . . . . ?
N51 C52 C53 C54 2.9(7) . . . . ?
N61 C62 C63 C64 -0.5(8) . . . . ?
N71 C72 C73 C74 0.8(7) . . . . ?
N81 C82 C83 C84 0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.972
_oxdiff_exptl_absorpt_empirical_full_min 0.692
