# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1488864'
loop_
_audit_author_name
_audit_author_address
'Shaikh M Mobin'
;Associate Professor
India
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 Cl4 N4 Ni2 O7'
_chemical_formula_weight         803.86

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.8217(7)
_cell_length_b                   15.0778(4)
_cell_length_c                   17.2355(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.805(5)
_cell_angle_gamma                90
_cell_volume                     3496.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16077
_cell_measurement_theta_min      3.3250
_cell_measurement_theta_max      31.1020

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_T_min  0.64062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            6144
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6144
_reflns_number_gt                5571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+19.2838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6144
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.2118
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_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 0.85497(6) 0.66406(6) 0.75005(5) 0.0350(3) Uani 1 1 d . . . . .
Ni2 Ni 0.68465(7) 0.58586(6) 0.76320(6) 0.0394(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77498(19) 0.35298(14) 0.68717(15) 0.0621(6) Uani 1 1 d . . . . .
Cl2 Cl 0.78810(18) 0.39844(16) 0.38231(15) 0.0638(6) Uani 1 1 d . . . . .
Cl3 Cl 0.69953(18) 0.90180(14) 0.72635(15) 0.0628(6) Uani 1 1 d . . . . .
Cl4 Cl 0.36126(18) 0.88963(19) 0.43867(16) 0.0714(7) Uani 1 1 d . . . . .
O1 O 0.7789(4) 0.5505(3) 0.6937(3) 0.0396(11) Uani 1 1 d . . . . .
O2 O 0.9120(4) 0.7787(3) 0.8115(3) 0.0443(12) Uani 1 1 d . . . . .
O3 O 0.8756(5) 0.7701(4) 0.9245(4) 0.0621(16) Uani 1 1 d . . . . .
O4 O 0.6928(4) 0.7050(3) 0.7122(3) 0.0409(11) Uani 1 1 d . . . . .
O5 O 0.6987(5) 0.4651(4) 0.8171(4) 0.0542(14) Uani 1 1 d . . . . .
O6 O 0.8590(6) 0.4665(5) 0.9089(5) 0.082(2) Uani 1 1 d . . . . .
O7 O 0.8254(4) 0.6202(3) 0.8509(3) 0.0425(11) Uani 1 1 d . . . . .
N1 N 0.8708(5) 0.7029(4) 0.6406(4) 0.0405(13) Uani 1 1 d . . . . .
N2 N 1.0027(5) 0.6115(5) 0.7930(4) 0.0478(15) Uani 1 1 d . . . . .
N3 N 0.5463(5) 0.5560(4) 0.6664(4) 0.0442(14) Uani 1 1 d . . . . .
N4 N 0.6032(6) 0.6324(5) 0.8336(5) 0.0573(18) Uani 1 1 d . . . . .
C1 C 0.7749(5) 0.5171(5) 0.6223(4) 0.0375(15) Uani 1 1 d . . . . .
C2 C 0.7737(6) 0.4248(5) 0.6082(5) 0.0446(17) Uani 1 1 d . . . . .
C3 C 0.7752(6) 0.3877(5) 0.5350(5) 0.0463(17) Uani 1 1 d . . . . .
H3 H 0.774033 0.325139 0.528329 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7783(6) 0.4427(5) 0.4719(5) 0.0461(17) Uani 1 1 d . . . . .
C5 C 0.7778(5) 0.5344(5) 0.4815(5) 0.0417(16) Uani 1 1 d . . . . .
H5 H 0.777740 0.572204 0.437434 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7773(5) 0.5707(5) 0.5554(4) 0.0372(14) Uani 1 1 d . . . . .
C7 C 0.7822(6) 0.6702(5) 0.5640(4) 0.0384(15) Uani 1 1 d . . . . .
H7A H 0.783840 0.696180 0.511884 0.046 Uiso 1 1 calc R U . . .
H7B H 0.721020 0.691554 0.567849 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8740(8) 0.8010(5) 0.6325(5) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.878762 0.815959 0.579062 0.088 Uiso 1 1 calc R U . . .
H8B H 0.931956 0.824690 0.680950 0.088 Uiso 1 1 calc R U . . .
H8C H 0.813272 0.827064 0.632333 0.088 Uiso 1 1 calc R U . . .
C9 C 0.9657(6) 0.6630(6) 0.6455(5) 0.0519(19) Uani 1 1 d . . . . .
H9A H 0.992051 0.698755 0.611445 0.062 Uiso 1 1 calc R U . . .
H9B H 0.953477 0.601982 0.622184 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0408(6) 0.6615(7) 0.7397(6) 0.059(2) Uani 1 1 d . . . . .
H10A H 1.103553 0.634075 0.744291 0.071 Uiso 1 1 calc R U . . .
H10B H 1.055699 0.723116 0.761222 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0068(7) 0.5145(6) 0.7818(7) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.966392 0.498937 0.721892 0.099 Uiso 1 1 calc R U . . .
H11B H 0.980792 0.483840 0.818304 0.099 Uiso 1 1 calc R U . . .
H11C H 1.075773 0.496376 0.797765 0.099 Uiso 1 1 calc R U . . .
C12 C 1.0660(7) 0.6312(8) 0.8847(6) 0.072(3) Uani 1 1 d . . . . .
H12A H 1.134419 0.612350 0.898972 0.108 Uiso 1 1 calc R U . . .
H12B H 1.040346 0.599034 0.920648 0.108 Uiso 1 1 calc R U . . .
H12C H 1.064838 0.695038 0.894809 0.108 Uiso 1 1 calc R U . . .
C13 C 0.9117(5) 0.8096(5) 0.8802(5) 0.0423(16) Uani 1 1 d . . . . .
C14 C 0.9602(7) 0.8983(6) 0.9088(6) 0.057(2) Uani 1 1 d . . . . .
H14A H 1.028644 0.895954 0.914163 0.085 Uiso 1 1 calc R U . . .
H14B H 0.960712 0.913349 0.964338 0.085 Uiso 1 1 calc R U . . .
H14C H 0.922987 0.943524 0.866721 0.085 Uiso 1 1 calc R U . . .
C15 C 0.6179(5) 0.7467(5) 0.6509(4) 0.0394(15) Uani 1 1 d . . . . .
C16 C 0.6097(6) 0.8386(5) 0.6465(5) 0.0421(16) Uani 1 1 d . . . . .
C17 C 0.5332(6) 0.8838(5) 0.5826(5) 0.0466(17) Uani 1 1 d . . . . .
H17 H 0.532047 0.946771 0.581305 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4590(6) 0.8353(6) 0.5210(5) 0.0487(18) Uani 1 1 d . . . . .
C19 C 0.4610(6) 0.7433(6) 0.5224(5) 0.0463(17) Uani 1 1 d . . . . .
H19 H 0.409320 0.710899 0.479089 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5383(5) 0.6978(5) 0.5870(5) 0.0411(16) Uani 1 1 d . . . . .
C21 C 0.5368(6) 0.5992(5) 0.5861(5) 0.0468(17) Uani 1 1 d . . . . .
H21A H 0.473721 0.579413 0.539367 0.056 Uiso 1 1 calc R U . . .
H21B H 0.591716 0.577999 0.572482 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5321(8) 0.4577(6) 0.6500(6) 0.062(2) Uani 1 1 d . . . . .
H22A H 0.542068 0.427140 0.703160 0.093 Uiso 1 1 calc R U . . .
H22B H 0.580512 0.435889 0.629496 0.093 Uiso 1 1 calc R U . . .
H22C H 0.464678 0.446281 0.606747 0.093 Uiso 1 1 calc R U . . .
C23 C 0.4708(6) 0.5902(7) 0.6950(6) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.408524 0.555774 0.667119 0.071 Uiso 1 1 calc R U . . .
H23B H 0.455921 0.653017 0.677684 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5085(7) 0.5828(7) 0.7906(6) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.458250 0.606922 0.808710 0.074 Uiso 1 1 calc R U . . .
H24B H 0.519329 0.519561 0.807584 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5878(9) 0.7286(7) 0.8311(7) 0.071(3) Uani 1 1 d . . . . .
H25A H 0.548679 0.743673 0.863078 0.107 Uiso 1 1 calc R U . . .
H25B H 0.552112 0.747870 0.771577 0.107 Uiso 1 1 calc R U . . .
H25C H 0.652330 0.758646 0.856848 0.107 Uiso 1 1 calc R U . . .
C26 C 0.6533(9) 0.6043(8) 0.9252(6) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.723388 0.621859 0.948921 0.105 Uiso 1 1 calc R U . . .
H26B H 0.648600 0.539716 0.928949 0.105 Uiso 1 1 calc R U . . .
H26C H 0.620702 0.632844 0.957739 0.105 Uiso 1 1 calc R U . . .
C27 C 0.7764(8) 0.4298(6) 0.8712(6) 0.062(2) Uani 1 1 d . . . . .
C28 C 0.7692(12) 0.3335(8) 0.8936(8) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.835720 0.307137 0.918345 0.144 Uiso 1 1 calc R U . . .
H28B H 0.727030 0.300965 0.841803 0.144 Uiso 1 1 calc R U . . .
H28C H 0.740058 0.330321 0.935150 0.144 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.019(5) . ?
Ni1 O1 2.056(5) . ?
Ni1 O7 2.071(5) . ?
Ni1 N1 2.081(6) . ?
Ni1 N2 2.147(7) . ?
Ni1 O4 2.296(5) . ?
Ni1 Ni2 2.8799(12) . ?
Ni2 O5 2.014(6) . ?
Ni2 O4 2.026(5) . ?
Ni2 O7 2.064(5) . ?
Ni2 N3 2.079(6) . ?
Ni2 N4 2.157(7) . ?
Ni2 O1 2.253(5) . ?
Cl1 C2 1.733(9) . ?
Cl2 C4 1.742(7) . ?
Cl3 C16 1.743(8) . ?
Cl4 C18 1.749(8) . ?
O1 C1 1.307(8) . ?
O2 C13 1.274(9) . ?
O3 C13 1.252(9) . ?
O4 C15 1.326(9) . ?
O5 C27 1.256(12) . ?
O6 C27 1.248(12) . ?
N1 C8 1.489(10) . ?
N1 C9 1.499(10) . ?
N1 C7 1.501(9) . ?
N2 C10 1.472(11) . ?
N2 C11 1.481(11) . ?
N2 C12 1.491(11) . ?
N3 C21 1.482(10) . ?
N3 C23 1.491(11) . ?
N3 C22 1.506(10) . ?
N4 C25 1.467(13) . ?
N4 C24 1.486(11) . ?
N4 C26 1.496(12) . ?
C1 C2 1.411(10) . ?
C1 C6 1.422(10) . ?
C2 C3 1.388(11) . ?
C3 C4 1.384(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(11) . ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.537(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.501(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.390(11) . ?
C15 C20 1.434(10) . ?
C16 C17 1.383(11) . ?
C17 C18 1.376(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(12) . ?
C19 C20 1.397(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.488(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O2 Ni1 O1 170.8(2) . . ?
O2 Ni1 O7 91.3(2) . . ?
O1 Ni1 O7 82.15(19) . . ?
O2 Ni1 N1 93.0(2) . . ?
O1 Ni1 N1 93.1(2) . . ?
O7 Ni1 N1 174.2(2) . . ?
O2 Ni1 N2 89.6(2) . . ?
O1 Ni1 N2 97.7(2) . . ?
O7 Ni1 N2 97.9(2) . . ?
N1 Ni1 N2 86.0(3) . . ?
O2 Ni1 O4 94.4(2) . . ?
O1 Ni1 O4 77.80(19) . . ?
O7 Ni1 O4 76.09(19) . . ?
N1 Ni1 O4 99.8(2) . . ?
N2 Ni1 O4 172.8(2) . . ?
O2 Ni1 Ni2 119.80(15) . . ?
O1 Ni1 Ni2 51.05(14) . . ?
O7 Ni1 Ni2 45.76(14) . . ?
N1 Ni1 Ni2 128.49(18) . . ?
N2 Ni1 Ni2 128.50(19) . . ?
O4 Ni1 Ni2 44.32(13) . . ?
O5 Ni2 O4 171.2(2) . . ?
O5 Ni2 O7 90.7(2) . . ?
O4 Ni2 O7 82.5(2) . . ?
O5 Ni2 N3 92.9(3) . . ?
O4 Ni2 N3 93.6(2) . . ?
O7 Ni2 N3 174.8(2) . . ?
O5 Ni2 N4 90.5(3) . . ?
O4 Ni2 N4 96.0(3) . . ?
O7 Ni2 N4 98.0(2) . . ?
N3 Ni2 N4 85.7(3) . . ?
O5 Ni2 O1 93.7(2) . . ?
O4 Ni2 O1 79.41(19) . . ?
O7 Ni2 O1 77.68(19) . . ?
N3 Ni2 O1 98.4(2) . . ?
N4 Ni2 O1 174.0(2) . . ?
O5 Ni2 Ni1 118.79(19) . . ?
O4 Ni2 Ni1 52.36(14) . . ?
O7 Ni2 Ni1 45.94(13) . . ?
N3 Ni2 Ni1 128.89(18) . . ?
N4 Ni2 Ni1 128.8(2) . . ?
O1 Ni2 Ni1 45.20(12) . . ?
C1 O1 Ni1 124.5(4) . . ?
C1 O1 Ni2 142.9(4) . . ?
Ni1 O1 Ni2 83.75(17) . . ?
C13 O2 Ni1 129.5(5) . . ?
C15 O4 Ni2 125.7(4) . . ?
C15 O4 Ni1 141.3(4) . . ?
Ni2 O4 Ni1 83.32(18) . . ?
C27 O5 Ni2 127.7(6) . . ?
Ni2 O7 Ni1 88.30(18) . . ?
C8 N1 C9 109.8(7) . . ?
C8 N1 C7 107.1(6) . . ?
C9 N1 C7 111.8(6) . . ?
C8 N1 Ni1 112.6(5) . . ?
C9 N1 Ni1 107.2(5) . . ?
C7 N1 Ni1 108.4(4) . . ?
C10 N2 C11 112.2(7) . . ?
C10 N2 C12 108.9(7) . . ?
C11 N2 C12 107.0(8) . . ?
C10 N2 Ni1 101.5(5) . . ?
C11 N2 Ni1 114.3(5) . . ?
C12 N2 Ni1 112.9(5) . . ?
C21 N3 C23 111.5(7) . . ?
C21 N3 C22 107.8(6) . . ?
C23 N3 C22 109.7(7) . . ?
C21 N3 Ni2 109.2(5) . . ?
C23 N3 Ni2 106.5(5) . . ?
C22 N3 Ni2 112.1(5) . . ?
C25 N4 C24 112.4(8) . . ?
C25 N4 C26 108.3(8) . . ?
C24 N4 C26 109.3(7) . . ?
C25 N4 Ni2 114.9(5) . . ?
C24 N4 Ni2 100.9(5) . . ?
C26 N4 Ni2 110.7(6) . . ?
O1 C1 C2 122.4(7) . . ?
O1 C1 C6 122.5(6) . . ?
C2 C1 C6 115.0(6) . . ?
C3 C2 C1 123.4(8) . . ?
C3 C2 Cl1 117.6(6) . . ?
C1 C2 Cl1 119.0(6) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 Cl2 120.7(6) . . ?
C5 C4 Cl2 119.5(6) . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 122.1(7) . . ?
C5 C6 C7 117.7(6) . . ?
C1 C6 C7 120.2(6) . . ?
N1 C7 C6 113.7(6) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.2(6) . . ?
N1 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C9 111.7(7) . . ?
N2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O2 124.2(7) . . ?
O3 C13 C14 119.5(7) . . ?
O2 C13 C14 116.3(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C16 122.7(7) . . ?
O4 C15 C20 120.8(7) . . ?
C16 C15 C20 116.4(7) . . ?
C17 C16 C15 123.9(7) . . ?
C17 C16 Cl3 117.3(6) . . ?
C15 C16 Cl3 118.8(6) . . ?
C18 C17 C16 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 120.9(7) . . ?
C17 C18 Cl4 119.9(7) . . ?
C19 C18 Cl4 119.1(6) . . ?
C18 C19 C20 120.6(7) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.7(7) . . ?
C19 C20 C21 118.5(7) . . ?
C15 C20 C21 121.7(7) . . ?
N3 C21 C20 115.7(6) . . ?
N3 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
N3 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 110.5(8) . . ?
N3 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 C23 110.4(7) . . ?
N4 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N4 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 O5 126.3(8) . . ?
O6 C27 C28 116.7(10) . . ?
O5 C27 C28 117.0(10) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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 O1 C1 C2 144.1(6) . . . . ?
Ni2 O1 C1 C2 -82.4(10) . . . . ?
Ni1 O1 C1 C6 -32.0(9) . . . . ?
Ni2 O1 C1 C6 101.5(8) . . . . ?
O1 C1 C2 C3 -176.2(7) . . . . ?
C6 C1 C2 C3 0.2(11) . . . . ?
O1 C1 C2 Cl1 1.5(10) . . . . ?
C6 C1 C2 Cl1 177.8(5) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
Cl1 C2 C3 C4 -177.4(6) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C2 C3 C4 Cl2 175.9(6) . . . . ?
C3 C4 C5 C6 2.1(11) . . . . ?
Cl2 C4 C5 C6 -175.3(6) . . . . ?
C4 C5 C6 C1 -1.6(11) . . . . ?
C4 C5 C6 C7 176.9(7) . . . . ?
O1 C1 C6 C5 176.8(7) . . . . ?
C2 C1 C6 C5 0.5(10) . . . . ?
O1 C1 C6 C7 -1.6(10) . . . . ?
C2 C1 C6 C7 -177.9(7) . . . . ?
C8 N1 C7 C6 171.0(6) . . . . ?
C9 N1 C7 C6 50.7(8) . . . . ?
Ni1 N1 C7 C6 -67.2(6) . . . . ?
C5 C6 C7 N1 -120.4(7) . . . . ?
C1 C6 C7 N1 58.1(9) . . . . ?
C8 N1 C9 C10 88.1(8) . . . . ?
C7 N1 C9 C10 -153.1(6) . . . . ?
Ni1 N1 C9 C10 -34.5(7) . . . . ?
C11 N2 C10 C9 75.8(9) . . . . ?
C12 N2 C10 C9 -165.9(8) . . . . ?
Ni1 N2 C10 C9 -46.6(8) . . . . ?
N1 C9 C10 N2 57.7(9) . . . . ?
Ni1 O2 C13 O3 1.8(12) . . . . ?
Ni1 O2 C13 C14 -179.5(6) . . . . ?
Ni2 O4 C15 C16 147.0(6) . . . . ?
Ni1 O4 C15 C16 -81.1(9) . . . . ?
Ni2 O4 C15 C20 -30.6(9) . . . . ?
Ni1 O4 C15 C20 101.3(8) . . . . ?
O4 C15 C16 C17 179.0(7) . . . . ?
C20 C15 C16 C17 -3.3(11) . . . . ?
O4 C15 C16 Cl3 -2.0(10) . . . . ?
C20 C15 C16 Cl3 175.7(5) . . . . ?
C15 C16 C17 C18 2.0(12) . . . . ?
Cl3 C16 C17 C18 -177.0(6) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C16 C17 C18 Cl4 -179.6(6) . . . . ?
C17 C18 C19 C20 0.5(12) . . . . ?
Cl4 C18 C19 C20 179.6(6) . . . . ?
C18 C19 C20 C15 -1.9(11) . . . . ?
C18 C19 C20 C21 179.6(7) . . . . ?
O4 C15 C20 C19 -179.1(6) . . . . ?
C16 C15 C20 C19 3.2(10) . . . . ?
O4 C15 C20 C21 -0.6(11) . . . . ?
C16 C15 C20 C21 -178.4(7) . . . . ?
C23 N3 C21 C20 53.5(9) . . . . ?
C22 N3 C21 C20 174.0(7) . . . . ?
Ni2 N3 C21 C20 -63.9(7) . . . . ?
C19 C20 C21 N3 -127.0(7) . . . . ?
C15 C20 C21 N3 54.5(10) . . . . ?
C21 N3 C23 C24 -152.4(7) . . . . ?
C22 N3 C23 C24 88.2(9) . . . . ?
Ni2 N3 C23 C24 -33.4(9) . . . . ?
C25 N4 C24 C23 75.2(10) . . . . ?
C26 N4 C24 C23 -164.5(8) . . . . ?
Ni2 N4 C24 C23 -47.7(9) . . . . ?
N3 C23 C24 N4 58.0(11) . . . . ?
Ni2 O5 C27 O6 8.0(15) . . . . ?
Ni2 O5 C27 C28 -172.8(8) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1489559'
loop_
_audit_author_name
_audit_author_address
'Shaikh M Mobin'
;Associate Professor
India
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 N4 Ni2 O7'
_chemical_formula_weight         722.19

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.3918(5)
_cell_length_b                   16.7003(4)
_cell_length_c                   10.5988(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.542(2)
_cell_angle_gamma                90
_cell_volume                     3523.28(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      3.5010
_cell_measurement_theta_max      27.0910

_exptl_crystal_description       block
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_T_min  0.62554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            15812
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.503
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4027
_reflns_number_gt                3050
_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0629P)²+1.5634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4027
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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 0.02575(2) 0.25537(2) 0.38480(3) 0.03954(14) Uani 1 1 d . . . . .
O1 O 0.06561(9) 0.20939(11) 0.24008(17) 0.0447(4) Uani 1 1 d . . . . .
O2 O -0.02499(11) 0.31004(13) 0.50730(18) 0.0550(5) Uani 1 1 d . . . . .
O3 O -0.07302(12) 0.41270(15) 0.3865(2) 0.0714(7) Uani 1 1 d . . . . .
O4 O 0.000000 0.34791(15) 0.250000 0.0438(6) Uani 1 2 d S T P . .
N1 N 0.05331(13) 0.15526(15) 0.5030(2) 0.0509(6) Uani 1 1 d . . . . .
N2 N 0.11614(13) 0.30841(16) 0.4957(2) 0.0594(7) Uani 1 1 d . . . . .
C1 C 0.10844(13) 0.14772(17) 0.2522(3) 0.0457(6) Uani 1 1 d . . . . .
C2 C 0.16043(15) 0.1460(2) 0.1814(3) 0.0568(8) Uani 1 1 d . . . . .
C3 C 0.20429(15) 0.0812(2) 0.1979(3) 0.0670(9) Uani 1 1 d . . . . .
H3 H 0.237413 0.080328 0.149905 0.080 Uiso 1 1 calc R U . . .
C4 C 0.20197(16) 0.0179(2) 0.2809(3) 0.0643(9) Uani 1 1 d . . . . .
C5 C 0.15241(15) 0.02138(19) 0.3517(3) 0.0574(7) Uani 1 1 d . . . . .
H5 H 0.149808 -0.019619 0.409751 0.069 Uiso 1 1 calc R U . . .
C6 C 0.10617(14) 0.08411(17) 0.3391(3) 0.0481(6) Uani 1 1 d . . . . .
C7 C 0.05388(16) 0.08258(17) 0.4208(3) 0.0525(7) Uani 1 1 d . . . . .
H7A H 0.009885 0.076711 0.364163 0.063 Uiso 1 1 calc R U . . .
H7B H 0.061647 0.035878 0.476461 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1211(2) 0.1723(2) 0.5838(3) 0.0722(10) Uani 1 1 d . . . . .
H8A H 0.155067 0.155296 0.538242 0.087 Uiso 1 1 calc R U . . .
H8B H 0.127276 0.142013 0.663633 0.087 Uiso 1 1 calc R U . . .
C9 C 0.1295(2) 0.2597(2) 0.6145(4) 0.0770(11) Uani 1 1 d . . . . .
H9A H 0.098970 0.275302 0.668564 0.092 Uiso 1 1 calc R U . . .
H9B H 0.175034 0.269534 0.662389 0.092 Uiso 1 1 calc R U . . .
C10 C -0.06130(17) 0.3718(2) 0.4879(3) 0.0614(8) Uani 1 1 d . . . . .
C11 C -0.0937(3) 0.3975(3) 0.5970(4) 0.1011(16) Uani 1 1 d . . . . .
H11A H -0.060102 0.419634 0.665939 0.152 Uiso 1 1 calc R U . . .
H11B H -0.114107 0.351978 0.628339 0.152 Uiso 1 1 calc R U . . .
H11C H -0.127363 0.437213 0.566050 0.152 Uiso 1 1 calc R U . . .
C12 C 0.16835(19) 0.2148(3) 0.0941(4) 0.0824(12) Uani 1 1 d . . . . .
H12A H 0.211882 0.212262 0.073489 0.124 Uiso 1 1 calc R U . . .
H12B H 0.163931 0.264483 0.137103 0.124 Uiso 1 1 calc R U . . .
H12C H 0.134273 0.211609 0.015927 0.124 Uiso 1 1 calc R U . . .
C13 C 0.25184(19) -0.0506(2) 0.2963(5) 0.0934(13) Uani 1 1 d . . . . .
H13A H 0.296670 -0.029539 0.311484 0.140 Uiso 1 1 calc R U . . .
H13B H 0.243403 -0.082336 0.218879 0.140 Uiso 1 1 calc R U . . .
H13C H 0.247014 -0.083355 0.368133 0.140 Uiso 1 1 calc R U . . .
C14 C 0.0031(2) 0.1396(2) 0.5833(3) 0.0767(11) Uani 1 1 d . . . . .
H14A H 0.016738 0.093673 0.637148 0.115 Uiso 1 1 calc R U . . .
H14B H -0.040045 0.129513 0.527893 0.115 Uiso 1 1 calc R U . . .
H14C H 0.000166 0.185355 0.636522 0.115 Uiso 1 1 calc R U . . .
C15 C 0.17162(19) 0.3074(3) 0.4271(4) 0.0917(14) Uani 1 1 d . . . . .
H15A H 0.210995 0.330456 0.481094 0.138 Uiso 1 1 calc R U . . .
H15B H 0.159134 0.337868 0.348724 0.138 Uiso 1 1 calc R U . . .
H15C H 0.180907 0.253127 0.406571 0.138 Uiso 1 1 calc R U . . .
C16 C 0.1078(2) 0.3926(2) 0.5338(5) 0.0967(14) Uani 1 1 d . . . . .
H16A H 0.070977 0.396074 0.576588 0.145 Uiso 1 1 calc R U . . .
H16B H 0.098897 0.425866 0.458159 0.145 Uiso 1 1 calc R U . . .
H16C H 0.148258 0.410374 0.591423 0.145 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0359(17) . ?
Ni1 O2 2.0428(18) . ?
Ni1 N1 2.091(2) . ?
Ni1 O4 2.0927(19) . ?
Ni1 N2 2.150(3) . ?
Ni1 O1 2.1775(19) 2 ?
Ni1 Ni1 2.8222(6) 2 ?
O1 C1 1.338(3) . ?
O2 C10 1.260(4) . ?
O3 C10 1.253(4) . ?
N1 C8 1.486(4) . ?
N1 C14 1.491(4) . ?
N1 C7 1.495(4) . ?
N2 C15 1.472(5) . ?
N2 C9 1.474(4) . ?
N2 C16 1.483(5) . ?
C1 C6 1.413(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.391(5) . ?
C2 C12 1.506(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C13 1.516(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.513(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.496(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.513(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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 O2 170.98(8) . . ?
O1 Ni1 N1 92.88(8) . . ?
O2 Ni1 N1 94.82(8) . . ?
O1 Ni1 O4 81.15(6) . . ?
O2 Ni1 O4 90.99(7) . . ?
N1 Ni1 O4 173.79(7) . . ?
O1 Ni1 N2 97.59(9) . . ?
O2 Ni1 N2 87.76(10) . . ?
N1 Ni1 N2 85.12(10) . . ?
O4 Ni1 N2 97.31(8) . . ?
O1 Ni1 O1 80.67(8) . 2 ?
O2 Ni1 O1 93.40(8) . 2 ?
N1 Ni1 O1 99.51(9) . 2 ?
O4 Ni1 O1 77.92(6) . 2 ?
N2 Ni1 O1 175.11(8) . 2 ?
O1 Ni1 Ni1 50.12(5) . 2 ?
O2 Ni1 Ni1 121.00(6) . 2 ?
N1 Ni1 Ni1 126.78(6) . 2 ?
O4 Ni1 Ni1 47.60(5) . 2 ?
N2 Ni1 Ni1 129.79(7) . 2 ?
O1 Ni1 Ni1 45.85(5) 2 2 ?
C1 O1 Ni1 125.23(16) . . ?
C1 O1 Ni1 141.64(17) . 2 ?
Ni1 O1 Ni1 84.03(6) . 2 ?
C10 O2 Ni1 128.54(19) . . ?
Ni1 O4 Ni1 84.80(9) . 2 ?
C8 N1 C14 111.9(3) . . ?
C8 N1 C7 111.6(2) . . ?
C14 N1 C7 106.4(2) . . ?
C8 N1 Ni1 106.70(19) . . ?
C14 N1 Ni1 110.7(2) . . ?
C7 N1 Ni1 109.59(16) . . ?
C15 N2 C9 113.3(3) . . ?
C15 N2 C16 106.9(3) . . ?
C9 N2 C16 107.6(3) . . ?
C15 N2 Ni1 112.6(2) . . ?
C9 N2 Ni1 102.6(2) . . ?
C16 N2 Ni1 113.9(2) . . ?
O1 C1 C6 121.9(2) . . ?
O1 C1 C2 120.6(3) . . ?
C6 C1 C2 117.5(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C12 121.3(3) . . ?
C1 C2 C12 120.0(3) . . ?
C4 C3 C2 124.4(3) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C13 122.0(3) . . ?
C5 C4 C13 121.7(4) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 C7 118.5(3) . . ?
C1 C6 C7 120.8(2) . . ?
N1 C7 C6 114.5(2) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 111.2(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C8 111.2(3) . . ?
N2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 O2 125.6(3) . . ?
O3 C10 C11 117.9(3) . . ?
O2 C10 C11 116.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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 O1 C1 C6 32.2(4) . . . . ?
Ni1 O1 C1 C6 -101.2(3) 2 . . . ?
Ni1 O1 C1 C2 -144.8(2) . . . . ?
Ni1 O1 C1 C2 81.8(4) 2 . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C6 C1 C2 C3 2.2(4) . . . . ?
O1 C1 C2 C12 1.2(5) . . . . ?
C6 C1 C2 C12 -175.9(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C12 C2 C3 C4 176.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C13 -179.1(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C13 C4 C5 C6 179.8(3) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
O1 C1 C6 C5 -178.6(3) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
O1 C1 C6 C7 1.1(4) . . . . ?
C2 C1 C6 C7 178.2(3) . . . . ?
C8 N1 C7 C6 -53.1(3) . . . . ?
C14 N1 C7 C6 -175.4(3) . . . . ?
Ni1 N1 C7 C6 64.8(3) . . . . ?
C5 C6 C7 N1 123.9(3) . . . . ?
C1 C6 C7 N1 -55.9(4) . . . . ?
C14 N1 C8 C9 -88.3(4) . . . . ?
C7 N1 C8 C9 152.6(3) . . . . ?
Ni1 N1 C8 C9 32.9(3) . . . . ?
C15 N2 C9 C8 -76.7(4) . . . . ?
C16 N2 C9 C8 165.3(3) . . . . ?
Ni1 N2 C9 C8 44.9(4) . . . . ?
N1 C8 C9 N2 -55.4(5) . . . . ?
Ni1 O2 C10 O3 -0.5(5) . . . . ?
Ni1 O2 C10 C11 179.0(3) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.060



