# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_MSAR13_2on
_database_code_depnum_ccdc_archive 'CCDC 2371833'
loop_
_audit_author_name
_audit_author_address
'MUNIYANDI SANKARALINGAM'
;National Institute of Technology Calicut
India
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl2 N6 Ni O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         722.17

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8951(6)
_cell_length_b                   12.6583(7)
_cell_length_c                   12.8328(7)
_cell_angle_alpha                87.684(2)
_cell_angle_beta                 77.714(2)
_cell_angle_gamma                72.944(2)
_cell_volume                     1652.77(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.8302
_cell_measurement_theta_max      27.5240
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744

_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_power             1.00
_diffrn_source_current           20.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            52485
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             7553
_reflns_number_gt                6818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2247
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.918
_refine_ls_number_reflns         7553
_refine_ls_number_parameters     555
_refine_ls_number_restraints     13
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1575P)²+3.5539P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.814
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.74357(4) 0.60187(3) 0.69894(4) 0.03896(18) Uani d . . . 1.000000 . .
O O1 0.8478(2) 0.6980(2) 0.6079(3) 0.0590(9) Uani d . . . 1.000000 . .
N N1 0.6911(3) 0.7083(3) 0.8285(3) 0.0452(7) Uani d . . . 1.000000 . .
N N2 0.5830(3) 0.7208(3) 0.6588(2) 0.0412(7) Uani d . . . 1.000000 . .
N N3 0.7430(3) 0.5289(3) 0.5572(3) 0.0445(7) Uani d . . . 1.000000 . .
N N4 0.6308(3) 0.5059(3) 0.7834(3) 0.0455(7) Uani d . . . 1.000000 . .
N N5 0.9085(3) 0.4984(3) 0.7365(3) 0.0473(8) Uani d . . . 1.000000 . .
N N6 0.8172(5) 0.8401(4) 0.4864(5) 0.0403(12) Uani d . P . 0.667(5) A 1
H H6A 0.757868 0.885017 0.455469 0.048000 Uiso calc U P R 0.667(5) A 1
N N6' 0.8386(10) 0.8636(7) 0.5423(10) 0.045(3) Uani d . P . 0.333(5) A 2
H H6B 0.784685 0.930125 0.538580 0.054000 Uiso calc U P R 0.333(5) A 2
C C2 0.7627(5) 0.7170(4) 0.9000(5) 0.0644(13) Uani d . . . 1.000000 . .
H H2 0.850721 0.670969 0.890532 0.077000 Uiso calc U . R 1.000000 . .
C C3 0.7141(6) 0.7886(4) 0.9845(5) 0.0739(16) Uani d . . . 1.000000 . .
H H3 0.767866 0.793176 1.032538 0.089000 Uiso calc U . R 1.000000 . .
C C4 0.5860(6) 0.8547(3) 1.0003(4) 0.0662(14) Uani d . . . 1.000000 . .
H H4 0.549410 0.903453 1.060639 0.079000 Uiso calc U . R 1.000000 . .
C C5 0.5115(5) 0.8493(3) 0.9273(3) 0.0491(9) Uani d . . . 1.000000 . .
H H5 0.423799 0.895668 0.935364 0.059000 Uiso calc U . R 1.000000 . .
C C6 0.5665(4) 0.7760(3) 0.8431(3) 0.0421(8) Uani d . . . 1.000000 . .
C C7 0.4911(3) 0.7628(3) 0.7614(3) 0.0401(7) Uani d . . . 1.000000 . .
H H7A 0.440007 0.710349 0.787194 0.048000 Uiso calc U . R 1.000000 . .
H H7B 0.428715 0.834894 0.750663 0.048000 Uiso calc U . R 1.000000 . .
C C8 0.5279(4) 0.6619(4) 0.5911(4) 0.0597(12) Uani d . . . 1.000000 . .
H H8A 0.474735 0.715973 0.548196 0.072000 Uiso calc U . R 1.000000 . .
H H8B 0.469701 0.623832 0.637097 0.072000 Uiso calc U . R 1.000000 . .
C C9 0.6360(4) 0.5786(3) 0.5179(3) 0.0495(9) Uani d . . . 1.000000 . .
C C10 0.6254(5) 0.5513(4) 0.4181(4) 0.0564(10) Uani d . . . 1.000000 . .
H H10 0.550601 0.589373 0.390301 0.068000 Uiso calc U . R 1.000000 . .
C C11 0.7250(5) 0.4675(4) 0.3586(4) 0.0578(11) Uani d . . . 1.000000 . .
H H11 0.718419 0.446732 0.290153 0.069000 Uiso calc U . R 1.000000 . .
C C12 0.8335(4) 0.4146(3) 0.3997(4) 0.0547(11) Uani d . . . 1.000000 . .
H H12 0.902430 0.356409 0.360708 0.066000 Uiso calc U . R 1.000000 . .
C C13 0.8397(4) 0.4480(3) 0.4980(4) 0.0509(10) Uani d . . . 1.000000 . .
H H13 0.915328 0.412787 0.525866 0.061000 Uiso calc U . R 1.000000 . .
C C14 0.5807(4) 0.4477(3) 0.8315(3) 0.0484(9) Uani d . . . 1.000000 . .
C C15 0.5161(6) 0.3729(5) 0.8947(5) 0.0754(15) Uani d . . . 1.000000 . .
H H15A 0.505175 0.319156 0.847198 0.113000 Uiso calc U . R 1.000000 . .
H H15B 0.429771 0.415539 0.934956 0.113000 Uiso calc U . R 1.000000 . .
H H15C 0.569991 0.333800 0.944447 0.113000 Uiso calc U . R 1.000000 . .
C C16 0.9919(3) 0.4475(3) 0.7741(3) 0.0439(8) Uani d . . . 1.000000 . .
C C17 1.0989(4) 0.3828(3) 0.8223(4) 0.0515(10) Uani d . . . 1.000000 . .
H H17A 1.174459 0.346702 0.766156 0.077000 Uiso calc U . R 1.000000 . .
H H17B 1.070224 0.326545 0.867511 0.077000 Uiso calc U . R 1.000000 . .
H H17C 1.123899 0.431639 0.865886 0.077000 Uiso calc U . R 1.000000 . .
C C20 0.9522(3) 0.8333(3) 0.4477(3) 0.0414(11) Uani d . P G 0.667(5) A 1
C C21 1.0070(4) 0.8091(3) 0.3401(3) 0.053(2) Uani d . P G 0.667(5) A 1
H H21 0.955765 0.794277 0.294322 0.064000 Uiso calc U P R 0.667(5) A 1
C C22 1.1367(4) 0.8066(4) 0.2996(3) 0.066(2) Uani d . P G 0.667(5) A 1
H H22 1.174187 0.790080 0.226076 0.080000 Uiso calc U P R 0.667(5) A 1
C C23 1.2117(3) 0.8283(4) 0.3666(4) 0.077(4) Uani d . P G 0.667(5) A 1
H H23 1.300377 0.826600 0.338928 0.092000 Uiso calc U P R 0.667(5) A 1
C C24 1.1569(3) 0.8525(2) 0.4742(4) 0.063(2) Uani d . P G 0.667(5) A 1
C C29 1.0272(3) 0.8550(2) 0.5148(3) 0.0485(17) Uani d . P G 0.667(5) A 1
C C28 0.9724(4) 0.8792(3) 0.6223(3) 0.068(3) Uani d . P G 0.667(5) A 1
H H28 0.883701 0.880872 0.650033 0.082000 Uiso calc U P R 0.667(5) A 1
C C27 1.0473(6) 0.9009(3) 0.6894(3) 0.087(3) Uani d . P G 0.667(5) A 1
H H27 1.009887 0.917392 0.762890 0.104000 Uiso calc U P R 0.667(5) A 1
C C26 1.1771(5) 0.8984(4) 0.6488(5) 0.111(5) Uani d . P G 0.667(5) A 1
H H26 1.228308 0.913197 0.694647 0.133000 Uiso calc U P R 0.667(5) A 1
C C25 1.2319(4) 0.8742(4) 0.5413(5) 0.096(5) Uani d . P G 0.667(5) A 1
H H25 1.320546 0.872482 0.513549 0.116000 Uiso calc U P R 0.667(5) A 1
C C20' 0.9770(6) 0.8570(7) 0.5187(5) 0.0414(11) Uani d . P G 0.333(5) A 2
C C21' 1.0287(9) 0.8723(7) 0.6052(5) 0.054(4) Uani d . P G 0.333(5) A 2
H H21' 0.976162 0.879313 0.675344 0.065000 Uiso calc U P R 0.333(5) A 2
C C22' 1.1571(9) 0.8771(8) 0.5891(6) 0.062(5) Uani d . P G 0.333(5) A 2
H H22' 1.192425 0.887533 0.648221 0.074000 Uiso calc U P R 0.333(5) A 2
C C23' 1.2340(7) 0.8668(8) 0.4865(7) 0.066(5) Uani d . P G 0.333(5) A 2
H H23' 1.321763 0.870142 0.475493 0.080000 Uiso calc U P R 0.333(5) A 2
C C24' 1.1823(5) 0.8516(5) 0.4000(5) 0.062(5) Uani d . P G 0.333(5) A 2
C C29' 1.0539(5) 0.8467(5) 0.4161(5) 0.043(3) Uani d . P G 0.333(5) A 2
C C28' 1.0022(6) 0.8315(8) 0.3296(5) 0.054(5) Uani d . P G 0.333(5) A 2
H H28' 0.914426 0.828156 0.340648 0.065000 Uiso calc U P R 0.333(5) A 2
C C27' 1.0791(8) 0.8212(8) 0.2270(5) 0.074(5) Uani d . P G 0.333(5) A 2
H H27' 1.043760 0.810764 0.167918 0.088000 Uiso calc U P R 0.333(5) A 2
C C26' 1.2075(8) 0.8260(8) 0.2109(5) 0.079(5) Uani d . P G 0.333(5) A 2
H H26' 1.260023 0.818984 0.140790 0.094000 Uiso calc U P R 0.333(5) A 2
C C25' 1.2592(6) 0.8413(8) 0.2974(6) 0.065(4) Uani d . P G 0.333(5) A 2
H H25' 1.346954 0.844596 0.286390 0.078000 Uiso calc U P R 0.333(5) A 2
C C18 0.6297(4) 0.8094(3) 0.6010(3) 0.0542(11) Uani d . . . 1.000000 . .
H H18A 0.596674 0.877329 0.646503 0.065000 Uiso calc U . R 1.000000 . .
H H18B 0.593262 0.825648 0.535748 0.065000 Uiso calc U . R 1.000000 . .
C C19 0.7768(4) 0.7789(3) 0.5703(5) 0.0696(16) Uani d . . . 1.000000 . .
Cl Cl1R 0.3915(2) 0.1000(2) 0.70459(17) 0.0496(5) Uani d . P . 0.827(6) B 1
O O2R 0.3851(4) 0.0347(3) 0.6167(3) 0.0606(11) Uani d . P . 0.827(6) B 1
O O3R 0.2779(4) 0.1049(4) 0.7886(3) 0.0678(12) Uani d . P . 0.827(6) B 1
O O4R 0.5072(4) 0.0446(3) 0.7453(4) 0.0675(12) Uani d . P . 0.827(6) B 1
O O5R 0.3925(6) 0.2078(4) 0.6727(5) 0.0854(19) Uani d . P . 0.827(6) B 1
Cl Cl1' 0.4101(10) 0.1305(9) 0.6843(9) 0.042(2) Uani d . P . 0.173(6) B 2
O O2' 0.5140(18) 0.0931(19) 0.5970(14) 0.063(6) Uani d . P . 0.173(6) B 2
O O3' 0.385(3) 0.046(2) 0.764(2) 0.080(7) Uani d U P . 0.173(6) B 2
O O4' 0.4314(19) 0.2148(14) 0.7424(13) 0.050(4) Uani d . P . 0.173(6) B 2
O O5' 0.2904(14) 0.1883(18) 0.6422(13) 0.055(5) Uani d . P . 0.173(6) B 2
Cl Cl1S 0.8155(3) 0.3542(3) 0.0505(2) 0.0676(8) Uani d . P . 0.744(6) C 1
O O2S 0.6917(4) 0.3928(6) 0.1151(5) 0.091(2) Uani d . P . 0.744(6) C 1
O O3S 0.9163(5) 0.3441(7) 0.0997(6) 0.107(3) Uani d . P . 0.744(6) C 1
O O4S 0.8284(10) 0.4626(9) 0.0035(8) 0.141(4) Uani d . P . 0.744(6) C 1
O O5S 0.8482(10) 0.2946(9) -0.0496(6) 0.133(4) Uani d . P . 0.744(6) C 1
Cl Cl1" 0.1790(9) 0.6839(5) 0.9347(7) 0.0525(16) Uani d . P . 0.256(6) C 2
O O2" 0.2458(13) 0.7567(11) 0.9564(12) 0.089(7) Uani d . P D 0.256(6) C 2
O O3" 0.167(2) 0.7401(17) 0.8294(14) 0.097(6) Uani d U P D 0.256(6) C 2
O O4" 0.0406(14) 0.7594(12) 0.9964(13) 0.068(4) Uani d . P . 0.256(6) C 2
O O5" 0.2046(15) 0.6013(14) 1.0378(9) 0.061(4) Uani d . P . 0.256(6) C 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N5 . 2.028(3) ?
Ni1 N1 . 2.056(4) ?
Ni1 O1 . 2.066(3) ?
Ni1 N3 . 2.075(4) ?
Ni1 N4 . 2.089(3) ?
Ni1 N2 . 2.090(3) ?
O1 C19 . 1.239(5) ?
N1 C2 . 1.351(6) ?
N1 C6 . 1.355(5) ?
N2 C18 . 1.474(5) ?
N2 C7 . 1.484(4) ?
N2 C8 . 1.487(6) ?
N3 C9 . 1.343(5) ?
N3 C13 . 1.351(5) ?
N4 C14 . 1.130(5) ?
N5 C16 . 1.136(5) ?
N6 C19 . 1.372(6) ?
N6 C20 . 1.427(5) ?
N6 H6A . 0.880000 ?
N6' C19 . 1.422(9) ?
N6' C20' . 1.452(11) ?
N6' H6B . 0.880000 ?
C2 C3 . 1.353(8) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.378(8) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.379(7) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.366(6) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.504(5) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.503(5) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 C10 . 1.377(6) ?
C10 C11 . 1.387(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.377(7) ?
C11 H11 . 0.950000 ?
C12 C13 . 1.368(7) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 C15 . 1.462(5) ?
C15 H15A . 0.980000 ?
C15 H15B . 0.980000 ?
C15 H15C . 0.980000 ?
C16 C17 . 1.456(5) ?
C17 H17A . 0.980000 ?
C17 H17B . 0.980000 ?
C17 H17C . 0.980000 ?
C20 C21 . 1.390000 ?
C20 C29 . 1.390000 ?
C21 C22 . 1.390000 ?
C21 H21 . 0.950000 ?
C22 C23 . 1.390000 ?
C22 H22 . 0.950000 ?
C23 C24 . 1.390000 ?
C23 H23 . 0.950000 ?
C24 C29 . 1.390000 ?
C24 C25 . 1.390000 ?
C29 C28 . 1.390000 ?
C28 C27 . 1.390000 ?
C28 H28 . 0.950000 ?
C27 C26 . 1.390000 ?
C27 H27 . 0.950000 ?
C26 C25 . 1.390000 ?
C26 H26 . 0.950000 ?
C25 H25 . 0.950000 ?
C20' C21' . 1.390000 ?
C20' C29' . 1.390000 ?
C21' C22' . 1.390000 ?
C21' H21' . 0.950000 ?
C22' C23' . 1.390000 ?
C22' H22' . 0.950000 ?
C23' C24' . 1.390000 ?
C23' H23' . 0.950000 ?
C24' C29' . 1.390000 ?
C24' C25' . 1.390000 ?
C29' C28' . 1.390000 ?
C28' C27' . 1.390000 ?
C28' H28' . 0.950000 ?
C27' C26' . 1.390000 ?
C27' H27' . 0.950000 ?
C26' C25' . 1.390000 ?
C26' H26' . 0.950000 ?
C25' H25' . 0.950000 ?
C18 C19 . 1.501(5) ?
C18 H18A . 0.990000 ?
C18 H18B . 0.990000 ?
Cl1R O5R . 1.411(5) ?
Cl1R O4R . 1.444(5) ?
Cl1R O3R . 1.446(4) ?
Cl1R O2R . 1.450(5) ?
Cl1' O2' . 1.40(2) ?
Cl1' O4' . 1.425(17) ?
Cl1' O3' . 1.49(3) ?
Cl1' O5' . 1.495(19) ?
Cl1S O3S . 1.352(6) ?
Cl1S O2S . 1.384(6) ?
Cl1S O5S . 1.440(7) ?
Cl1S O4S . 1.508(9) ?
Cl1" O2" . 1.399(14) ?
Cl1" O3" . 1.51(2) ?
Cl1" O4" . 1.588(17) ?
Cl1" O5" . 1.673(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Ni1 N1 . . 97.51(14) ?
N5 Ni1 O1 . . 92.13(11) ?
N1 Ni1 O1 . . 91.96(14) ?
N5 Ni1 N3 . . 100.69(14) ?
N1 Ni1 N3 . . 161.79(12) ?
O1 Ni1 N3 . . 87.31(14) ?
N5 Ni1 N4 . . 90.75(12) ?
N1 Ni1 N4 . . 90.03(13) ?
O1 Ni1 N4 . . 176.26(13) ?
N3 Ni1 N4 . . 89.81(13) ?
N5 Ni1 N2 . . 174.28(12) ?
N1 Ni1 N2 . . 80.01(12) ?
O1 Ni1 N2 . . 82.84(11) ?
N3 Ni1 N2 . . 81.85(12) ?
N4 Ni1 N2 . . 94.39(12) ?
C19 O1 Ni1 . . 113.0(3) ?
C2 N1 C6 . . 117.4(4) ?
C2 N1 Ni1 . . 128.7(3) ?
C6 N1 Ni1 . . 113.9(3) ?
C18 N2 C7 . . 111.4(3) ?
C18 N2 C8 . . 112.0(4) ?
C7 N2 C8 . . 112.8(3) ?
C18 N2 Ni1 . . 108.6(2) ?
C7 N2 Ni1 . . 105.9(2) ?
C8 N2 Ni1 . . 105.8(2) ?
C9 N3 C13 . . 118.6(4) ?
C9 N3 Ni1 . . 112.8(3) ?
C13 N3 Ni1 . . 128.2(3) ?
C14 N4 Ni1 . . 173.3(3) ?
C16 N5 Ni1 . . 168.7(4) ?
C19 N6 C20 . . 122.2(4) ?
C19 N6 H6A . . 118.900000 ?
C20 N6 H6A . . 118.900000 ?
C19 N6' C20' . . 129.8(7) ?
C19 N6' H6B . . 115.100000 ?
C20' N6' H6B . . 115.100000 ?
N1 C2 C3 . . 122.7(5) ?
N1 C2 H2 . . 118.600000 ?
C3 C2 H2 . . 118.600000 ?
C2 C3 C4 . . 119.4(5) ?
C2 C3 H3 . . 120.300000 ?
C4 C3 H3 . . 120.300000 ?
C3 C4 C5 . . 119.2(5) ?
C3 C4 H4 . . 120.400000 ?
C5 C4 H4 . . 120.400000 ?
C6 C5 C4 . . 118.7(4) ?
C6 C5 H5 . . 120.700000 ?
C4 C5 H5 . . 120.700000 ?
N1 C6 C5 . . 122.7(4) ?
N1 C6 C7 . . 115.2(3) ?
C5 C6 C7 . . 122.1(3) ?
N2 C7 C6 . . 110.0(3) ?
N2 C7 H7A . . 109.700000 ?
C6 C7 H7A . . 109.700000 ?
N2 C7 H7B . . 109.700000 ?
C6 C7 H7B . . 109.700000 ?
H7A C7 H7B . . 108.200000 ?
N2 C8 C9 . . 110.7(3) ?
N2 C8 H8A . . 109.500000 ?
C9 C8 H8A . . 109.500000 ?
N2 C8 H8B . . 109.500000 ?
C9 C8 H8B . . 109.500000 ?
H8A C8 H8B . . 108.100000 ?
N3 C9 C10 . . 121.4(4) ?
N3 C9 C8 . . 115.9(4) ?
C10 C9 C8 . . 122.7(4) ?
C9 C10 C11 . . 119.3(4) ?
C9 C10 H10 . . 120.400000 ?
C11 C10 H10 . . 120.400000 ?
C12 C11 C10 . . 119.4(5) ?
C12 C11 H11 . . 120.300000 ?
C10 C11 H11 . . 120.300000 ?
C13 C12 C11 . . 118.4(4) ?
C13 C12 H12 . . 120.800000 ?
C11 C12 H12 . . 120.800000 ?
N3 C13 C12 . . 122.9(4) ?
N3 C13 H13 . . 118.600000 ?
C12 C13 H13 . . 118.600000 ?
N4 C14 C15 . . 179.3(5) ?
C14 C15 H15A . . 109.500000 ?
C14 C15 H15B . . 109.500000 ?
H15A C15 H15B . . 109.500000 ?
C14 C15 H15C . . 109.500000 ?
H15A C15 H15C . . 109.500000 ?
H15B C15 H15C . . 109.500000 ?
N5 C16 C17 . . 179.7(5) ?
C16 C17 H17A . . 109.500000 ?
C16 C17 H17B . . 109.500000 ?
H17A C17 H17B . . 109.500000 ?
C16 C17 H17C . . 109.500000 ?
H17A C17 H17C . . 109.500000 ?
H17B C17 H17C . . 109.500000 ?
C21 C20 C29 . . 120.000000 ?
C21 C20 N6 . . 118.9(3) ?
C29 C20 N6 . . 121.0(3) ?
C20 C21 C22 . . 120.000000 ?
C20 C21 H21 . . 120.000000 ?
C22 C21 H21 . . 120.000000 ?
C21 C22 C23 . . 120.000000 ?
C21 C22 H22 . . 120.000000 ?
C23 C22 H22 . . 120.000000 ?
C24 C23 C22 . . 120.000000 ?
C24 C23 H23 . . 120.000000 ?
C22 C23 H23 . . 120.000000 ?
C29 C24 C23 . . 120.000000 ?
C29 C24 C25 . . 120.000000 ?
C23 C24 C25 . . 120.000000 ?
C24 C29 C28 . . 120.000000 ?
C24 C29 C20 . . 120.000000 ?
C28 C29 C20 . . 120.000000 ?
C27 C28 C29 . . 120.000000 ?
C27 C28 H28 . . 120.000000 ?
C29 C28 H28 . . 120.000000 ?
C26 C27 C28 . . 120.000000 ?
C26 C27 H27 . . 120.000000 ?
C28 C27 H27 . . 120.000000 ?
C27 C26 C25 . . 120.000000 ?
C27 C26 H26 . . 120.000000 ?
C25 C26 H26 . . 120.000000 ?
C26 C25 C24 . . 120.000000 ?
C26 C25 H25 . . 120.000000 ?
C24 C25 H25 . . 120.000000 ?
C21' C20' C29' . . 120.000000 ?
C21' C20' N6' . . 116.0(6) ?
C29' C20' N6' . . 123.8(6) ?
C22' C21' C20' . . 120.000000 ?
C22' C21' H21' . . 120.000000 ?
C20' C21' H21' . . 120.000000 ?
C21' C22' C23' . . 120.000000 ?
C21' C22' H22' . . 120.000000 ?
C23' C22' H22' . . 120.000000 ?
C24' C23' C22' . . 120.000000 ?
C24' C23' H23' . . 120.000000 ?
C22' C23' H23' . . 120.000000 ?
C29' C24' C23' . . 120.000000 ?
C29' C24' C25' . . 120.000000 ?
C23' C24' C25' . . 120.000000 ?
C24' C29' C28' . . 120.000000 ?
C24' C29' C20' . . 120.000000 ?
C28' C29' C20' . . 120.000000 ?
C27' C28' C29' . . 120.000000 ?
C27' C28' H28' . . 120.000000 ?
C29' C28' H28' . . 120.000000 ?
C28' C27' C26' . . 120.000000 ?
C28' C27' H27' . . 120.000000 ?
C26' C27' H27' . . 120.000000 ?
C27' C26' C25' . . 120.000000 ?
C27' C26' H26' . . 120.000000 ?
C25' C26' H26' . . 120.000000 ?
C26' C25' C24' . . 120.000000 ?
C26' C25' H25' . . 120.000000 ?
C24' C25' H25' . . 120.000000 ?
N2 C18 C19 . . 112.4(3) ?
N2 C18 H18A . . 109.100000 ?
C19 C18 H18A . . 109.100000 ?
N2 C18 H18B . . 109.100000 ?
C19 C18 H18B . . 109.100000 ?
H18A C18 H18B . . 107.900000 ?
O1 C19 N6 . . 126.0(4) ?
O1 C19 N6' . . 112.1(5) ?
O1 C19 C18 . . 122.0(3) ?
N6 C19 C18 . . 111.2(4) ?
N6' C19 C18 . . 119.3(5) ?
O5R Cl1R O4R . . 110.8(4) ?
O5R Cl1R O3R . . 109.9(3) ?
O4R Cl1R O3R . . 107.9(3) ?
O5R Cl1R O2R . . 111.3(3) ?
O4R Cl1R O2R . . 109.1(3) ?
O3R Cl1R O2R . . 107.8(3) ?
O2' Cl1' O4' . . 110.4(14) ?
O2' Cl1' O3' . . 116.1(16) ?
O4' Cl1' O3' . . 106.0(14) ?
O2' Cl1' O5' . . 107.7(12) ?
O4' Cl1' O5' . . 104.1(13) ?
O3' Cl1' O5' . . 111.9(14) ?
O3S Cl1S O2S . . 115.0(5) ?
O3S Cl1S O5S . . 115.7(6) ?
O2S Cl1S O5S . . 126.4(6) ?
O3S Cl1S O4S . . 91.4(6) ?
O2S Cl1S O4S . . 98.5(5) ?
O5S Cl1S O4S . . 96.2(6) ?
O2" Cl1" O3" . . 89.0(9) ?
O2" Cl1" O4" . . 93.3(9) ?
O3" Cl1" O4" . . 93.7(11) ?
O2" Cl1" O5" . . 96.9(11) ?
O3" Cl1" O5" . . 169.9(12) ?
O4" Cl1" O5" . . 94.1(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . 0.9(7) ?
Ni1 N1 C2 C3 . . . . -177.5(4) ?
N1 C2 C3 C4 . . . . 1.0(8) ?
C2 C3 C4 C5 . . . . -2.3(8) ?
C3 C4 C5 C6 . . . . 1.8(7) ?
C2 N1 C6 C5 . . . . -1.4(5) ?
Ni1 N1 C6 C5 . . . . 177.2(3) ?
C2 N1 C6 C7 . . . . -179.9(3) ?
Ni1 N1 C6 C7 . . . . -1.2(4) ?
C4 C5 C6 N1 . . . . 0.1(6) ?
C4 C5 C6 C7 . . . . 178.4(4) ?
C18 N2 C7 C6 . . . . -77.3(4) ?
C8 N2 C7 C6 . . . . 155.7(3) ?
Ni1 N2 C7 C6 . . . . 40.5(3) ?
N1 C6 C7 N2 . . . . -27.2(4) ?
C5 C6 C7 N2 . . . . 154.4(3) ?
C18 N2 C8 C9 . . . . 79.8(4) ?
C7 N2 C8 C9 . . . . -153.6(3) ?
Ni1 N2 C8 C9 . . . . -38.3(4) ?
C13 N3 C9 C10 . . . . -2.1(6) ?
Ni1 N3 C9 C10 . . . . 171.8(4) ?
C13 N3 C9 C8 . . . . 175.6(4) ?
Ni1 N3 C9 C8 . . . . -10.5(5) ?
N2 C8 C9 N3 . . . . 33.9(6) ?
N2 C8 C9 C10 . . . . -148.4(4) ?
N3 C9 C10 C11 . . . . 2.6(7) ?
C8 C9 C10 C11 . . . . -175.0(5) ?
C9 C10 C11 C12 . . . . -1.1(7) ?
C10 C11 C12 C13 . . . . -0.8(6) ?
C9 N3 C13 C12 . . . . 0.1(5) ?
Ni1 N3 C13 C12 . . . . -172.7(3) ?
C11 C12 C13 N3 . . . . 1.3(6) ?
C19 N6 C20 C21 . . . . 125.5(5) ?
C19 N6 C20 C29 . . . . -57.2(6) ?
C29 C20 C21 C22 . . . . 0.000000 ?
N6 C20 C21 C22 . . . . 177.3(3) ?
C20 C21 C22 C23 . . . . 0.000000 ?
C21 C22 C23 C24 . . . . 0.000000 ?
C22 C23 C24 C29 . . . . 0.000000 ?
C22 C23 C24 C25 . . . . 180.000000 ?
C23 C24 C29 C28 . . . . 180.000000 ?
C25 C24 C29 C28 . . . . 0.000000 ?
C23 C24 C29 C20 . . . . 0.000000 ?
C25 C24 C29 C20 . . . . 180.000000 ?
C21 C20 C29 C24 . . . . 0.000000 ?
N6 C20 C29 C24 . . . . -177.2(3) ?
C21 C20 C29 C28 . . . . 180.000000 ?
N6 C20 C29 C28 . . . . 2.8(3) ?
C24 C29 C28 C27 . . . . 0.000000 ?
C20 C29 C28 C27 . . . . 180.000000 ?
C29 C28 C27 C26 . . . . 0.000000 ?
C28 C27 C26 C25 . . . . 0.000000 ?
C27 C26 C25 C24 . . . . 0.000000 ?
C29 C24 C25 C26 . . . . 0.000000 ?
C23 C24 C25 C26 . . . . 180.000000 ?
C19 N6' C20' C21' . . . . -90.3(12) ?
C19 N6' C20' C29' . . . . 95.6(12) ?
C29' C20' C21' C22' . . . . 0.000000 ?
N6' C20' C21' C22' . . . . -174.3(7) ?
C20' C21' C22' C23' . . . . 0.000000 ?
C21' C22' C23' C24' . . . . 0.000000 ?
C22' C23' C24' C29' . . . . 0.000000 ?
C22' C23' C24' C25' . . . . 180.000000 ?
C23' C24' C29' C28' . . . . 180.000000 ?
C25' C24' C29' C28' . . . . 0.000000 ?
C23' C24' C29' C20' . . . . 0.000000 ?
C25' C24' C29' C20' . . . . 180.000000 ?
C21' C20' C29' C24' . . . . 0.000000 ?
N6' C20' C29' C24' . . . . 173.9(8) ?
C21' C20' C29' C28' . . . . 180.000000 ?
N6' C20' C29' C28' . . . . -6.1(8) ?
C24' C29' C28' C27' . . . . 0.000000 ?
C20' C29' C28' C27' . . . . 180.000000 ?
C29' C28' C27' C26' . . . . 0.000000 ?
C28' C27' C26' C25' . . . . 0.000000 ?
C27' C26' C25' C24' . . . . 0.000000 ?
C29' C24' C25' C26' . . . . 0.000000 ?
C23' C24' C25' C26' . . . . 180.000000 ?
C7 N2 C18 C19 . . . . 126.9(4) ?
C8 N2 C18 C19 . . . . -105.7(5) ?
Ni1 N2 C18 C19 . . . . 10.8(5) ?
Ni1 O1 C19 N6 . . . . -161.8(6) ?
Ni1 O1 C19 N6' . . . . 158.6(6) ?
Ni1 O1 C19 C18 . . . . 7.4(7) ?
C20 N6 C19 O1 . . . . -15.0(10) ?
C20 N6 C19 C18 . . . . 174.8(5) ?
C20' N6' C19 O1 . . . . 22.1(15) ?
C20' N6' C19 C18 . . . . 174.2(9) ?
N2 C18 C19 O1 . . . . -12.8(8) ?
N2 C18 C19 N6 . . . . 157.8(5) ?
N2 C18 C19 N6' . . . . -162.1(7) ?

####################################################################### 
# 
# 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_MSAR12
_database_code_depnum_ccdc_archive 'CCDC 2371834'
loop_
_audit_author_name
_audit_author_address
'MUNIYANDI SANKARALINGAM'
;National Institute of Technology Calicut
India
;
_audit_update_record             
;
2024-07-18 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H27 Cl2 N5 Ni O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         663.10

_chemical_melting_point          ?

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

_cell_length_a                   17.786(3)
_cell_length_b                   7.4291(13)
_cell_length_c                   21.345(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.411(5)
_cell_angle_gamma                90
_cell_volume                     2764.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.9097
_cell_measurement_theta_max      27.1019
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368

_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            97866
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             6383
_reflns_number_gt                5038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1045
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         6383
_refine_ls_number_parameters     403
_refine_ls_number_restraints     12
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+5.8383P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.70857(2) 0.41808(5) 0.39318(2) 0.01924(9) Uani d . . . 1.000000 . .
O O1 0.70794(11) 0.5513(3) 0.30817(9) 0.0247(4) Uani d . . . 1.000000 . .
O O28 0.71158(13) 0.2788(3) 0.47773(10) 0.0299(5) Uani d . . . 1.000000 . .
N N1 0.82382(13) 0.4883(3) 0.41856(11) 0.0215(5) Uani d . . . 1.000000 . .
N N2 0.75508(14) 0.2067(3) 0.34855(12) 0.0264(5) Uani d . . . 1.000000 . .
N N3 0.60981(13) 0.2708(3) 0.35800(11) 0.0259(5) Uani d . . . 1.000000 . .
N N4 0.66198(13) 0.6314(3) 0.43230(11) 0.0235(5) Uani d . . . 1.000000 . .
N N5 0.76092(15) 0.5296(4) 0.22091(11) 0.0306(6) Uani d . . . 1.000000 . .
H H5 0.782855 0.457433 0.197176 0.037000 Uiso calc U . R 1.000000 . .
C C1 0.85369(16) 0.6469(4) 0.44072(13) 0.0246(6) Uani d . . . 1.000000 . .
H H1 0.820925 0.734242 0.453775 0.030000 Uiso calc U . R 1.000000 . .
C C2 0.93044(17) 0.6885(4) 0.44533(13) 0.0292(6) Uani d . . . 1.000000 . .
H H2 0.950217 0.801376 0.461827 0.035000 Uiso calc U . R 1.000000 . .
C C3 0.97767(17) 0.5621(4) 0.42541(14) 0.0308(7) Uani d . . . 1.000000 . .
H H3 1.030364 0.588066 0.427264 0.037000 Uiso calc U . R 1.000000 . .
H H28A 0.685(2) 0.319(6) 0.4973(19) 0.046000 Uiso d U . . 1.000000 . .
H H28B 0.754(2) 0.260(6) 0.4993(18) 0.046000 Uiso d U . . 1.000000 . .
C C4 0.94783(16) 0.3991(4) 0.40297(15) 0.0305(7) Uani d . . . 1.000000 . .
H H4 0.979507 0.310792 0.389047 0.037000 Uiso calc U . R 1.000000 . .
C C5 0.87080(16) 0.3650(4) 0.40087(14) 0.0257(6) Uani d . . . 1.000000 . .
C C6 0.83554(17) 0.1850(4) 0.38300(17) 0.0337(7) Uani d . . . 1.000000 . .
H H6A 0.865385 0.120797 0.355417 0.040000 Uiso calc U . R 1.000000 . .
H H6B 0.836808 0.112209 0.422039 0.040000 Uiso calc U . R 1.000000 . .
C C7 0.70748(18) 0.0469(4) 0.35433(17) 0.0329(7) Uani d . . . 1.000000 . .
H H7A 0.722460 -0.005039 0.397722 0.039000 Uiso calc U . R 1.000000 . .
H H7B 0.715657 -0.045685 0.322990 0.039000 Uiso calc U . R 1.000000 . .
C C8 0.62423(17) 0.1008(4) 0.34213(14) 0.0294(6) Uani d . . . 1.000000 . .
C C9 0.5664(2) -0.0207(5) 0.31892(15) 0.0400(8) Uani d . . . 1.000000 . .
H H9 0.578152 -0.139332 0.307338 0.048000 Uiso calc U . R 1.000000 . .
C C10 0.4911(2) 0.0344(6) 0.31296(17) 0.0488(10) Uani d . . . 1.000000 . .
H H10 0.450219 -0.046453 0.297647 0.059000 Uiso calc U . R 1.000000 . .
C C11 0.47621(19) 0.2078(6) 0.32950(17) 0.0479(10) Uani d . . . 1.000000 . .
H H11 0.424814 0.248017 0.325776 0.058000 Uiso calc U . R 1.000000 . .
C C12 0.53674(16) 0.3233(5) 0.35161(15) 0.0345(7) Uani d . . . 1.000000 . .
H H12 0.526070 0.443316 0.362548 0.041000 Uiso calc U . R 1.000000 . .
C C13 0.63749(15) 0.7329(4) 0.46244(14) 0.0243(6) Uani d . . . 1.000000 . .
C C14 0.60726(19) 0.8649(4) 0.50134(16) 0.0343(7) Uani d . . . 1.000000 . .
H H14A 0.582972 0.802617 0.532624 0.051000 Uiso calc U . R 1.000000 . .
H H32B 0.569221 0.940418 0.473834 0.051000 Uiso calc U . R 1.000000 . .
H H33C 0.649226 0.940458 0.523775 0.051000 Uiso calc U . R 1.000000 . .
C C15 0.75020(19) 0.2588(4) 0.28108(15) 0.0343(7) Uani d . . . 1.000000 . .
H H15A 0.706764 0.194579 0.254123 0.041000 Uiso calc U . R 1.000000 . .
H H15B 0.797826 0.221617 0.267254 0.041000 Uiso calc U . R 1.000000 . .
C C16 0.73912(16) 0.4598(4) 0.27114(13) 0.0260(6) Uani d . . . 1.000000 . .
C C17 0.75129(17) 0.7183(4) 0.20175(13) 0.0300(7) Uani d . . . 1.000000 . .
H H17A 0.710605 0.772417 0.221343 0.036000 Uiso calc U . R 1.000000 . .
H H17B 0.734306 0.724878 0.154749 0.036000 Uiso calc U . R 1.000000 . .
C C18 0.82425(16) 0.8263(4) 0.22132(13) 0.0236(6) Uani d . . . 1.000000 . .
C C19 0.84195(17) 0.9618(4) 0.18198(14) 0.0288(6) Uani d . . . 1.000000 . .
H H19 0.808515 0.985182 0.142280 0.035000 Uiso calc U . R 1.000000 . .
C C20 0.90773(17) 1.0630(4) 0.20000(15) 0.0316(7) Uani d . . . 1.000000 . .
H H20 0.919124 1.156188 0.172839 0.038000 Uiso calc U . R 1.000000 . .
C C21 0.95721(16) 1.0293(4) 0.25755(14) 0.0268(6) Uani d . . . 1.000000 . .
H H21 1.002691 1.098437 0.269724 0.032000 Uiso calc U . R 1.000000 . .
C C22 0.94017(16) 0.8948(4) 0.29715(14) 0.0242(6) Uani d . . . 1.000000 . .
H H22 0.973879 0.871518 0.336726 0.029000 Uiso calc U . R 1.000000 . .
C C23 0.87381(15) 0.7935(4) 0.27916(13) 0.0232(6) Uani d . . . 1.000000 . .
H H23 0.862217 0.701215 0.306568 0.028000 Uiso calc U . R 1.000000 . .
Cl Cl1R 0.86298(4) 0.02849(10) 0.57214(3) 0.02745(16) Uani d . . . 1.000000 . .
O O2R 0.79985(13) -0.0739(3) 0.53947(13) 0.0478(6) Uani d . . . 1.000000 . .
O O3R 0.85247(15) 0.2188(4) 0.55290(14) 0.0355(7) Uani d . P . 0.879(5) A 1
O O4R 0.86771(16) 0.0203(4) 0.63927(12) 0.0361(7) Uani d . P . 0.879(5) A 1
O O5R 0.93444(15) -0.0278(5) 0.55654(16) 0.0476(9) Uani d . P . 0.879(5) A 1
O O5" 0.8596(12) 0.119(4) 0.5208(11) 0.048(7) Uani d . P . 0.121(5) A 2
O O3" 0.8449(13) 0.106(3) 0.6262(10) 0.0361(7) Uani d . P . 0.121(5) A 2
O O4" 0.9230(12) -0.100(4) 0.5884(12) 0.0476(9) Uani d . P . 0.121(5) A 2
Cl Cl1S 0.61428(4) 0.33471(11) 0.60875(3) 0.03032(17) Uani d . . . 1.000000 . .
O O2S 0.6442(2) 0.4630(4) 0.57234(15) 0.0500(8) Uani d . P . 0.825(3) B 1
O O3S 0.5382(2) 0.2843(6) 0.5824(2) 0.0735(12) Uani d . P . 0.825(3) B 1
O O4S 0.61561(18) 0.4090(5) 0.67207(13) 0.0533(9) Uani d . P . 0.825(3) B 1
O O1' 0.5884(9) 0.322(2) 0.5322(7) 0.0500(8) Uani d U P . 0.175(3) B 2
O O2' 0.6395(8) 0.520(2) 0.6208(6) 0.0533(9) Uani d . P . 0.175(3) B 2
O O3' 0.5408(10) 0.297(3) 0.6247(11) 0.0735(12) Uani d U P . 0.175(3) B 2
O O5S 0.66407(18) 0.1831(4) 0.61780(13) 0.0622(8) Uani d . . . 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N4 . 2.042(2) ?
Ni1 O1 . 2.0649(19) ?
Ni1 O28 . 2.072(2) ?
Ni1 N3 . 2.079(2) ?
Ni1 N1 . 2.081(2) ?
Ni1 N2 . 2.090(2) ?
O1 C16 . 1.252(3) ?
O28 H28A . 0.75(4) ?
O28 H28B . 0.81(4) ?
N1 C1 . 1.340(4) ?
N1 C5 . 1.344(3) ?
N2 C15 . 1.477(4) ?
N2 C7 . 1.478(4) ?
N2 C6 . 1.483(4) ?
N3 C12 . 1.338(4) ?
N3 C8 . 1.346(4) ?
N4 C13 . 1.133(4) ?
N5 C16 . 1.317(4) ?
N5 C17 . 1.461(4) ?
N5 H5 . 0.880000 ?
C1 C2 . 1.384(4) ?
C1 H1 . 0.950000 ?
C2 C3 . 1.381(4) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.370(5) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.494(4) ?
C6 H6A . 0.990000 ?
C6 H6B . 0.990000 ?
C7 C8 . 1.506(4) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.385(4) ?
C9 C10 . 1.381(5) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.376(6) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.385(5) ?
C11 H11 . 0.950000 ?
C12 H12 . 0.950000 ?
C13 C14 . 1.455(4) ?
C14 H14A . 0.980000 ?
C14 H32B . 0.980000 ?
C14 H33C . 0.980000 ?
C15 C16 . 1.515(4) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C17 C18 . 1.513(4) ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C18 C19 . 1.386(4) ?
C18 C23 . 1.389(4) ?
C19 C20 . 1.380(4) ?
C19 H19 . 0.950000 ?
C20 C21 . 1.385(4) ?
C20 H20 . 0.950000 ?
C21 C22 . 1.381(4) ?
C21 H21 . 0.950000 ?
C22 C23 . 1.388(4) ?
C22 H22 . 0.950000 ?
C23 H23 . 0.950000 ?
Cl1R O5" . 1.277(17) ?
Cl1R O3" . 1.38(2) ?
Cl1R O2R . 1.420(2) ?
Cl1R O4R . 1.420(3) ?
Cl1R O4" . 1.42(2) ?
Cl1R O5R . 1.438(3) ?
Cl1R O3R . 1.474(3) ?
Cl1S O2S . 1.400(3) ?
Cl1S O3S . 1.410(3) ?
Cl1S O5S . 1.422(3) ?
Cl1S O3' . 1.44(2) ?
Cl1S O4S . 1.456(3) ?
Cl1S O2' . 1.457(19) ?
Cl1S O1' . 1.610(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Ni1 O1 . . 93.17(9) ?
N4 Ni1 O28 . . 88.51(9) ?
O1 Ni1 O28 . . 178.24(9) ?
N4 Ni1 N3 . . 100.01(10) ?
O1 Ni1 N3 . . 94.44(8) ?
O28 Ni1 N3 . . 85.77(9) ?
N4 Ni1 N1 . . 99.06(9) ?
O1 Ni1 N1 . . 86.69(8) ?
O28 Ni1 N1 . . 92.53(9) ?
N3 Ni1 N1 . . 160.80(9) ?
N4 Ni1 N2 . . 177.00(10) ?
O1 Ni1 N2 . . 83.88(9) ?
O28 Ni1 N2 . . 94.45(10) ?
N3 Ni1 N2 . . 79.77(9) ?
N1 Ni1 N2 . . 81.30(9) ?
C16 O1 Ni1 . . 111.61(19) ?
Ni1 O28 H28A . . 112.(3) ?
Ni1 O28 H28B . . 116.(3) ?
H28A O28 H28B . . 111.(4) ?
C1 N1 C5 . . 118.3(2) ?
C1 N1 Ni1 . . 127.88(19) ?
C5 N1 Ni1 . . 113.03(19) ?
C15 N2 C7 . . 111.6(2) ?
C15 N2 C6 . . 112.1(2) ?
C7 N2 C6 . . 112.6(2) ?
C15 N2 Ni1 . . 107.17(18) ?
C7 N2 Ni1 . . 106.30(17) ?
C6 N2 Ni1 . . 106.60(18) ?
C12 N3 C8 . . 118.5(3) ?
C12 N3 Ni1 . . 128.1(2) ?
C8 N3 Ni1 . . 113.29(19) ?
C13 N4 Ni1 . . 169.0(2) ?
C16 N5 C17 . . 124.7(3) ?
C16 N5 H5 . . 117.700000 ?
C17 N5 H5 . . 117.700000 ?
N1 C1 C2 . . 122.5(3) ?
N1 C1 H1 . . 118.700000 ?
C2 C1 H1 . . 118.700000 ?
C3 C2 C1 . . 118.6(3) ?
C3 C2 H2 . . 120.700000 ?
C1 C2 H2 . . 120.700000 ?
C4 C3 C2 . . 119.4(3) ?
C4 C3 H3 . . 120.300000 ?
C2 C3 H3 . . 120.300000 ?
C3 C4 C5 . . 119.0(3) ?
C3 C4 H4 . . 120.500000 ?
C5 C4 H4 . . 120.500000 ?
N1 C5 C4 . . 122.2(3) ?
N1 C5 C6 . . 115.4(2) ?
C4 C5 C6 . . 122.3(3) ?
N2 C6 C5 . . 110.2(2) ?
N2 C6 H6A . . 109.600000 ?
C5 C6 H6A . . 109.600000 ?
N2 C6 H6B . . 109.600000 ?
C5 C6 H6B . . 109.600000 ?
H6A C6 H6B . . 108.100000 ?
N2 C7 C8 . . 109.4(2) ?
N2 C7 H7A . . 109.800000 ?
C8 C7 H7A . . 109.800000 ?
N2 C7 H7B . . 109.800000 ?
C8 C7 H7B . . 109.800000 ?
H7A C7 H7B . . 108.200000 ?
N3 C8 C9 . . 122.5(3) ?
N3 C8 C7 . . 115.8(3) ?
C9 C8 C7 . . 121.6(3) ?
C10 C9 C8 . . 118.6(4) ?
C10 C9 H9 . . 120.700000 ?
C8 C9 H9 . . 120.700000 ?
C11 C10 C9 . . 119.1(3) ?
C11 C10 H10 . . 120.500000 ?
C9 C10 H10 . . 120.500000 ?
C10 C11 C12 . . 119.5(3) ?
C10 C11 H11 . . 120.300000 ?
C12 C11 H11 . . 120.300000 ?
N3 C12 C11 . . 121.9(3) ?
N3 C12 H12 . . 119.100000 ?
C11 C12 H12 . . 119.100000 ?
N4 C13 C14 . . 179.0(3) ?
C13 C14 H14A . . 109.500000 ?
C13 C14 H32B . . 109.500000 ?
H14A C14 H32B . . 109.500000 ?
C13 C14 H33C . . 109.500000 ?
H14A C14 H33C . . 109.500000 ?
H32B C14 H33C . . 109.500000 ?
N2 C15 C16 . . 112.1(2) ?
N2 C15 H15A . . 109.200000 ?
C16 C15 H15A . . 109.200000 ?
N2 C15 H15B . . 109.200000 ?
C16 C15 H15B . . 109.200000 ?
H15A C15 H15B . . 107.900000 ?
O1 C16 N5 . . 122.6(3) ?
O1 C16 C15 . . 120.5(2) ?
N5 C16 C15 . . 116.8(3) ?
N5 C17 C18 . . 112.7(2) ?
N5 C17 H17A . . 109.100000 ?
C18 C17 H17A . . 109.100000 ?
N5 C17 H17B . . 109.100000 ?
C18 C17 H17B . . 109.100000 ?
H17A C17 H17B . . 107.800000 ?
C19 C18 C23 . . 119.0(3) ?
C19 C18 C17 . . 120.2(3) ?
C23 C18 C17 . . 120.7(2) ?
C20 C19 C18 . . 120.6(3) ?
C20 C19 H19 . . 119.700000 ?
C18 C19 H19 . . 119.700000 ?
C19 C20 C21 . . 120.2(3) ?
C19 C20 H20 . . 119.900000 ?
C21 C20 H20 . . 119.900000 ?
C22 C21 C20 . . 119.7(3) ?
C22 C21 H21 . . 120.100000 ?
C20 C21 H21 . . 120.100000 ?
C21 C22 C23 . . 120.0(3) ?
C21 C22 H22 . . 120.000000 ?
C23 C22 H22 . . 120.000000 ?
C22 C23 C18 . . 120.4(3) ?
C22 C23 H23 . . 119.800000 ?
C18 C23 H23 . . 119.800000 ?
O5" Cl1R O3" . . 121.0(15) ?
O5" Cl1R O2R . . 87.9(12) ?
O3" Cl1R O2R . . 110.0(9) ?
O2R Cl1R O4R . . 110.84(17) ?
O5" Cl1R O4" . . 118.0(14) ?
O3" Cl1R O4" . . 111.4(13) ?
O2R Cl1R O4" . . 104.0(10) ?
O2R Cl1R O5R . . 112.34(16) ?
O4R Cl1R O5R . . 110.03(18) ?
O2R Cl1R O3R . . 109.43(15) ?
O4R Cl1R O3R . . 107.53(18) ?
O5R Cl1R O3R . . 106.47(19) ?
O2S Cl1S O3S . . 113.6(2) ?
O2S Cl1S O5S . . 108.65(19) ?
O3S Cl1S O5S . . 111.5(2) ?
O5S Cl1S O3' . . 112.6(10) ?
O2S Cl1S O4S . . 108.6(2) ?
O3S Cl1S O4S . . 108.0(2) ?
O5S Cl1S O4S . . 106.20(17) ?
O5S Cl1S O2' . . 124.4(6) ?
O3' Cl1S O2' . . 113.7(11) ?
O5S Cl1S O1' . . 97.9(6) ?
O3' Cl1S O1' . . 98.0(10) ?
O2' Cl1S O1' . . 104.5(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 0.7(4) ?
Ni1 N1 C1 C2 . . . . -168.2(2) ?
N1 C1 C2 C3 . . . . 0.9(4) ?
C1 C2 C3 C4 . . . . -1.2(4) ?
C2 C3 C4 C5 . . . . -0.1(4) ?
C1 N1 C5 C4 . . . . -2.1(4) ?
Ni1 N1 C5 C4 . . . . 168.4(2) ?
C1 N1 C5 C6 . . . . 174.0(3) ?
Ni1 N1 C5 C6 . . . . -15.5(3) ?
C3 C4 C5 N1 . . . . 1.8(4) ?
C3 C4 C5 C6 . . . . -174.0(3) ?
C15 N2 C6 C5 . . . . 78.4(3) ?
C7 N2 C6 C5 . . . . -154.8(2) ?
Ni1 N2 C6 C5 . . . . -38.6(3) ?
N1 C5 C6 N2 . . . . 37.2(4) ?
C4 C5 C6 N2 . . . . -146.7(3) ?
C15 N2 C7 C8 . . . . -75.0(3) ?
C6 N2 C7 C8 . . . . 157.8(2) ?
Ni1 N2 C7 C8 . . . . 41.5(3) ?
C12 N3 C8 C9 . . . . 0.7(4) ?
Ni1 N3 C8 C9 . . . . 178.7(2) ?
C12 N3 C8 C7 . . . . -176.3(3) ?
Ni1 N3 C8 C7 . . . . 1.8(3) ?
N2 C7 C8 N3 . . . . -29.7(4) ?
N2 C7 C8 C9 . . . . 153.3(3) ?
N3 C8 C9 C10 . . . . -1.2(5) ?
C7 C8 C9 C10 . . . . 175.6(3) ?
C8 C9 C10 C11 . . . . 0.7(5) ?
C9 C10 C11 C12 . . . . 0.1(5) ?
C8 N3 C12 C11 . . . . 0.2(4) ?
Ni1 N3 C12 C11 . . . . -177.5(2) ?
C10 C11 C12 N3 . . . . -0.6(5) ?
C7 N2 C15 C16 . . . . 134.5(3) ?
C6 N2 C15 C16 . . . . -98.1(3) ?
Ni1 N2 C15 C16 . . . . 18.5(3) ?
Ni1 O1 C16 N5 . . . . -164.5(2) ?
Ni1 O1 C16 C15 . . . . 18.3(3) ?
C17 N5 C16 O1 . . . . -0.6(4) ?
C17 N5 C16 C15 . . . . 176.8(3) ?
N2 C15 C16 O1 . . . . -26.2(4) ?
N2 C15 C16 N5 . . . . 156.4(3) ?
C16 N5 C17 C18 . . . . 100.6(3) ?
N5 C17 C18 C19 . . . . 143.9(3) ?
N5 C17 C18 C23 . . . . -37.1(4) ?
C23 C18 C19 C20 . . . . -0.1(4) ?
C17 C18 C19 C20 . . . . 178.9(3) ?
C18 C19 C20 C21 . . . . 0.5(4) ?
C19 C20 C21 C22 . . . . -0.5(4) ?
C20 C21 C22 C23 . . . . 0.2(4) ?
C21 C22 C23 C18 . . . . 0.1(4) ?
C19 C18 C23 C22 . . . . -0.2(4) ?
C17 C18 C23 C22 . . . . -179.2(3) ?

