# 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. 
# 
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data_bs503
_database_code_depnum_ccdc_archive 'CCDC 1959339'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_vrf_PLAT041_bs503               
;
PROBLEM: Calc.and Reported SumFormula Strings Differ Please Check
RESPONSE: Four OH hydrogens are added in the CIF for consistency
with the formulation reported in the manuscript.  
;
_vrf_PLAT043_bs503               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..8.08 Check
RESPONSE: Due to added four OH hydrogens in the water for consistency
with the formulae.  
;
_vrf_PLAT430_bs503               
;
PROBLEM: Short Inter D...A Contact  O1 ..O2  .  1.85 Ang.  
                             -1+x,y,z  =      1_455 Check      
RESPONSE: Due to associated thermal disorder in water molecules
;
_vrf_PLAT260_bs503               
;
PROBLEM: Large Average Ueq of Residue Including O1 0.408 Check      
RESPONSE: Due to associated thermal disorder in water molecules
;
_vrf_PLAT306_bs503               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?).....O1 Check      
RESPONSE: Water hydrogens could not be located from fourier map
;
_vrf_FORMU01_bs503               
;
PROBLEM: There is a discrepancy between the atom counts in the
  _chemical_formula_sum and _chemical_formula_moiety.      
RESPONSE: Water hydrogens could not be located from fourier map
but included in the formulae for consistency
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C44H54N22Ni4,4(H2O)
_chemical_formula_sum            'C44 H54 N22 Ni4 O4'
_chemical_formula_weight         1189.85

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           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                   8.473(11)
_cell_length_b                   20.53(3)
_cell_length_c                   17.43(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.324(15)
_cell_angle_gamma                90
_cell_volume                     2950(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1862
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      18.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.314
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79489
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6392
_reflns_number_gt                3931
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0876P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0064(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6392
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.8216(5) 0.1822(2) 0.3655(3) 0.0510(10) Uani 1 1 d . . . . .
H1A H 0.8825 0.2170 0.3481 0.061 Uiso 1 1 calc R U . . .
H1B H 0.7942 0.1957 0.4142 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0817(5) 0.1170(2) 0.4108(3) 0.0613(12) Uani 1 1 d . . . . .
C3 C 1.1868(6) 0.1759(3) 0.4346(4) 0.0809(16) Uani 1 1 d . . . . .
H3A H 1.1233 0.2146 0.4203 0.121 Uiso 1 1 calc R U . . .
H3B H 1.2299 0.1753 0.4906 0.121 Uiso 1 1 calc R U . . .
H3C H 1.2744 0.1754 0.4081 0.121 Uiso 1 1 calc R U . . .
C4 C 1.1128(6) 0.0520(3) 0.4178(3) 0.0711(14) Uani 1 1 d . . . . .
H4 H 1.2130 0.0328 0.4384 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9652(6) 0.0189(2) 0.3881(3) 0.0640(13) Uani 1 1 d . . . . .
C6 C 0.9319(7) -0.0526(2) 0.3774(4) 0.0807(16) Uani 1 1 d . . . . .
H6A H 1.0301 -0.0765 0.3975 0.121 Uiso 1 1 calc R U . . .
H6B H 0.8517 -0.0651 0.4056 0.121 Uiso 1 1 calc R U . . .
H6C H 0.8926 -0.0620 0.3224 0.121 Uiso 1 1 calc R U . . .
C7 C 0.6981(6) 0.1712(2) 0.2229(3) 0.0588(12) Uani 1 1 d . . . . .
H7A H 0.6685 0.2139 0.2002 0.071 Uiso 1 1 calc R U . . .
H7B H 0.8119 0.1639 0.2243 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5146(6) 0.1228(3) 0.0975(3) 0.0689(13) Uani 1 1 d . . . . .
C9 C 0.4826(8) 0.1838(3) 0.0487(3) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.4207 0.1732 -0.0032 0.145 Uiso 1 1 calc R U . . .
H9B H 0.4229 0.2140 0.0731 0.145 Uiso 1 1 calc R U . . .
H9C H 0.5839 0.2030 0.0451 0.145 Uiso 1 1 calc R U . . .
C10 C 0.4675(7) 0.0597(3) 0.0789(3) 0.0790(15) Uani 1 1 d . . . . .
H10 H 0.4076 0.0451 0.0304 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5250(7) 0.0215(2) 0.1450(3) 0.0701(14) Uani 1 1 d . . . . .
C12 C 0.5125(10) -0.0505(3) 0.1549(4) 0.102(2) Uani 1 1 d . . . . .
H12A H 0.4496 -0.0691 0.1070 0.153 Uiso 1 1 calc R U . . .
H12B H 0.6191 -0.0692 0.1667 0.153 Uiso 1 1 calc R U . . .
H12C H 0.4607 -0.0594 0.1973 0.153 Uiso 1 1 calc R U . . .
C13 C 0.5383(5) 0.2117(2) 0.3155(3) 0.0538(11) Uani 1 1 d . . . . .
H13A H 0.5374 0.2146 0.3710 0.065 Uiso 1 1 calc R U . . .
H13B H 0.5525 0.2552 0.2964 0.065 Uiso 1 1 calc R U . . .
C14 C 0.2575(5) 0.2130(2) 0.2215(3) 0.0617(12) Uani 1 1 d . . . . .
C15 C 0.2514(6) 0.2868(3) 0.2080(4) 0.0910(19) Uani 1 1 d . . . . .
H15A H 0.3509 0.3060 0.2365 0.136 Uiso 1 1 calc R U . . .
H15B H 0.2373 0.2956 0.1528 0.136 Uiso 1 1 calc R U . . .
H15C H 0.1622 0.3049 0.2263 0.136 Uiso 1 1 calc R U . . .
C16 C 0.1483(5) 0.1654(2) 0.1943(3) 0.0651(13) Uani 1 1 d . . . . .
H16 H 0.0469 0.1708 0.1604 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2172(5) 0.1060(2) 0.2271(3) 0.0562(11) Uani 1 1 d . . . . .
C18 C 0.1487(6) 0.0389(3) 0.2149(3) 0.0715(14) Uani 1 1 d . . . . .
H18A H 0.0444 0.0405 0.1788 0.107 Uiso 1 1 calc R U . . .
H18B H 0.2202 0.0117 0.1936 0.107 Uiso 1 1 calc R U . . .
H18C H 0.1374 0.0214 0.2644 0.107 Uiso 1 1 calc R U . . .
C19 C 0.4431(5) -0.0637(2) 0.3603(3) 0.0495(10) Uani 1 1 d . . . . .
C20 C 0.6153(5) 0.10906(19) 0.5057(3) 0.0450(9) Uani 1 1 d . . . . .
C21 C 0.2520(6) -0.1555(2) 0.2819(3) 0.0651(13) Uani 1 1 d . . . . .
C22 C 0.1975(5) -0.1990(2) 0.4170(3) 0.0566(11) Uani 1 1 d . . . . .
N1 N 0.6720(4) 0.16881(16) 0.30464(19) 0.0471(8) Uani 1 1 d . . . . .
N2 N 0.9187(4) 0.12260(17) 0.3785(2) 0.0540(9) Uani 1 1 d . . . . .
N3 N 0.8457(4) 0.06323(16) 0.3643(2) 0.0547(9) Uani 1 1 d . . . . .
N4 N 0.5998(5) 0.12138(18) 0.1743(2) 0.0574(9) Uani 1 1 d . . . . .
N5 N 0.6084(5) 0.05906(18) 0.2049(2) 0.0634(10) Uani 1 1 d . . . . .
N6 N 0.3860(4) 0.18366(16) 0.2710(2) 0.0532(9) Uani 1 1 d . . . . .
N7 N 0.3646(4) 0.11728(17) 0.2758(2) 0.0519(9) Uani 1 1 d . . . . .
N8 N 0.5124(4) -0.01993(18) 0.3423(2) 0.0552(9) Uani 1 1 d . . . . .
N9 N 0.5865(4) 0.09602(17) 0.4394(2) 0.0505(8) Uani 1 1 d . . . . .
N10 N 0.2117(7) -0.1710(2) 0.2160(3) 0.0990(17) Uani 1 1 d . . . . .
N12 N 0.1238(5) -0.2393(2) 0.4386(3) 0.0816(13) Uani 1 1 d . . . . .
Ni1 Ni 0.59431(6) 0.07038(2) 0.32461(3) 0.04592(19) Uani 1 1 d . . . . .
Ni2 Ni 0.32215(6) -0.13198(2) 0.38802(3) 0.04610(19) Uani 1 1 d . . . . .
O1 O 0.053(3) 0.8874(10) 0.0237(9) 0.408(13) Uani 1 1 d . . . . .
O2 O 0.899(2) 0.8782(11) 0.0827(14) 0.53(2) 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
C1 N2 1.463(5) . ?
C1 N1 1.479(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.361(7) . ?
C2 N2 1.371(6) . ?
C2 C3 1.502(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.412(7) . ?
C4 H4 0.9300 . ?
C5 N3 1.354(5) . ?
C5 C6 1.497(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N4 1.460(6) . ?
C7 N1 1.493(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.366(6) . ?
C8 C10 1.373(7) . ?
C8 C9 1.502(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 N5 1.358(6) . ?
C11 C12 1.494(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N6 1.462(5) . ?
C13 N1 1.482(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.354(7) . ?
C14 N6 1.364(5) . ?
C14 C15 1.531(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.415(7) . ?
C16 H16 0.9300 . ?
C17 N7 1.359(5) . ?
C17 C18 1.490(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N8 1.156(5) . ?
C19 Ni2 1.865(5) . ?
C20 N9 1.157(5) . ?
C20 Ni2 1.866(5) 3_656 ?
C21 N10 1.165(6) . ?
C21 Ni2 1.870(6) . ?
C22 N12 1.151(6) . ?
C22 Ni2 1.874(5) . ?
N1 Ni1 2.178(4) . ?
N2 N3 1.364(5) . ?
N3 Ni1 2.087(4) . ?
N4 N5 1.382(5) . ?
N5 Ni1 2.130(5) . ?
N6 N7 1.380(5) . ?
N7 Ni1 2.162(4) . ?
N8 Ni1 2.028(5) . ?
N9 Ni1 2.084(4) . ?
Ni2 C20 1.866(5) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 108.3(3) . . ?
N2 C1 H1A 110.0 . . ?
N1 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
N1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C4 C2 N2 106.0(4) . . ?
C4 C2 C3 132.4(4) . . ?
N2 C2 C3 121.5(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 107.6(4) . . ?
C2 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
N3 C5 C4 109.0(4) . . ?
N3 C5 C6 121.0(5) . . ?
C4 C5 C6 130.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N1 109.9(3) . . ?
N4 C7 H7A 109.7 . . ?
N1 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
N1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C10 105.7(4) . . ?
N4 C8 C9 123.9(5) . . ?
C10 C8 C9 130.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 108.1(5) . . ?
C8 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
N5 C11 C10 109.8(5) . . ?
N5 C11 C12 120.8(5) . . ?
C10 C11 C12 129.4(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N1 107.7(3) . . ?
N6 C13 H13A 110.2 . . ?
N1 C13 H13A 110.2 . . ?
N6 C13 H13B 110.2 . . ?
N1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C16 C14 N6 106.5(4) . . ?
C16 C14 C15 131.6(4) . . ?
N6 C14 C15 121.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 107.2(4) . . ?
C14 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
N7 C17 C16 109.9(4) . . ?
N7 C17 C18 121.2(4) . . ?
C16 C17 C18 128.9(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 Ni2 177.2(4) . . ?
N9 C20 Ni2 175.6(4) . 3_656 ?
N10 C21 Ni2 178.4(5) . . ?
N12 C22 Ni2 176.6(4) . . ?
C1 N1 C13 110.6(3) . . ?
C1 N1 C7 112.8(3) . . ?
C13 N1 C7 112.9(3) . . ?
C1 N1 Ni1 107.4(2) . . ?
C13 N1 Ni1 105.3(3) . . ?
C7 N1 Ni1 107.5(2) . . ?
N3 N2 C2 111.8(4) . . ?
N3 N2 C1 120.3(3) . . ?
C2 N2 C1 127.7(4) . . ?
C5 N3 N2 105.7(4) . . ?
C5 N3 Ni1 141.5(3) . . ?
N2 N3 Ni1 112.5(2) . . ?
C8 N4 N5 111.5(4) . . ?
C8 N4 C7 131.0(4) . . ?
N5 N4 C7 116.9(4) . . ?
C11 N5 N4 104.9(4) . . ?
C11 N5 Ni1 132.7(3) . . ?
N4 N5 Ni1 105.5(3) . . ?
C14 N6 N7 112.2(3) . . ?
C14 N6 C13 129.8(4) . . ?
N7 N6 C13 118.0(3) . . ?
C17 N7 N6 104.2(3) . . ?
C17 N7 Ni1 141.7(3) . . ?
N6 N7 Ni1 110.2(2) . . ?
C19 N8 Ni1 164.9(3) . . ?
C20 N9 Ni1 166.3(3) . . ?
N8 Ni1 N9 89.85(15) . . ?
N8 Ni1 N3 104.14(15) . . ?
N9 Ni1 N3 87.43(14) . . ?
N8 Ni1 N5 98.48(15) . . ?
N9 Ni1 N5 171.54(14) . . ?
N3 Ni1 N5 91.96(16) . . ?
N8 Ni1 N7 99.10(16) . . ?
N9 Ni1 N7 92.29(14) . . ?
N3 Ni1 N7 156.76(14) . . ?
N5 Ni1 N7 84.94(15) . . ?
N8 Ni1 N1 177.62(13) . . ?
N9 Ni1 N1 89.81(14) . . ?
N3 Ni1 N1 78.20(13) . . ?
N5 Ni1 N1 81.81(14) . . ?
N7 Ni1 N1 78.55(14) . . ?
C19 Ni2 C20 91.16(18) . 3_656 ?
C19 Ni2 C21 90.3(2) . . ?
C20 Ni2 C21 178.0(2) 3_656 . ?
C19 Ni2 C22 178.52(19) . . ?
C20 Ni2 C22 88.07(18) 3_656 . ?
C21 Ni2 C22 90.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C4 C5 0.7(6) . . . . ?
C3 C2 C4 C5 177.4(5) . . . . ?
C2 C4 C5 N3 -0.8(6) . . . . ?
C2 C4 C5 C6 176.1(5) . . . . ?
N4 C8 C10 C11 0.2(6) . . . . ?
C9 C8 C10 C11 -178.7(6) . . . . ?
C8 C10 C11 N5 -0.4(6) . . . . ?
C8 C10 C11 C12 -177.4(6) . . . . ?
N6 C14 C16 C17 -1.8(5) . . . . ?
C15 C14 C16 C17 -178.9(5) . . . . ?
C14 C16 C17 N7 1.9(6) . . . . ?
C14 C16 C17 C18 -178.7(5) . . . . ?
N2 C1 N1 C13 152.3(3) . . . . ?
N2 C1 N1 C7 -80.2(4) . . . . ?
N2 C1 N1 Ni1 37.9(4) . . . . ?
N6 C13 N1 C1 -162.9(3) . . . . ?
N6 C13 N1 C7 69.6(4) . . . . ?
N6 C13 N1 Ni1 -47.3(4) . . . . ?
N4 C7 N1 C1 143.2(4) . . . . ?
N4 C7 N1 C13 -90.5(4) . . . . ?
N4 C7 N1 Ni1 25.1(4) . . . . ?
C4 C2 N2 N3 -0.4(5) . . . . ?
C3 C2 N2 N3 -177.5(4) . . . . ?
C4 C2 N2 C1 174.1(4) . . . . ?
C3 C2 N2 C1 -3.1(7) . . . . ?
N1 C1 N2 N3 -26.7(5) . . . . ?
N1 C1 N2 C2 159.3(4) . . . . ?
C4 C5 N3 N2 0.6(5) . . . . ?
C6 C5 N3 N2 -176.7(4) . . . . ?
C4 C5 N3 Ni1 -172.0(4) . . . . ?
C6 C5 N3 Ni1 10.8(8) . . . . ?
C2 N2 N3 C5 -0.1(5) . . . . ?
C1 N2 N3 C5 -175.1(4) . . . . ?
C2 N2 N3 Ni1 174.9(3) . . . . ?
C1 N2 N3 Ni1 -0.1(5) . . . . ?
C10 C8 N4 N5 0.0(6) . . . . ?
C9 C8 N4 N5 179.1(5) . . . . ?
C10 C8 N4 C7 170.4(5) . . . . ?
C9 C8 N4 C7 -10.6(8) . . . . ?
N1 C7 N4 C8 140.9(5) . . . . ?
N1 C7 N4 N5 -49.3(5) . . . . ?
C10 C11 N5 N4 0.4(6) . . . . ?
C12 C11 N5 N4 177.7(5) . . . . ?
C10 C11 N5 Ni1 129.0(4) . . . . ?
C12 C11 N5 Ni1 -53.8(7) . . . . ?
C8 N4 N5 C11 -0.3(5) . . . . ?
C7 N4 N5 C11 -172.1(4) . . . . ?
C8 N4 N5 Ni1 -143.7(3) . . . . ?
C7 N4 N5 Ni1 44.5(4) . . . . ?
C16 C14 N6 N7 1.1(5) . . . . ?
C15 C14 N6 N7 178.5(5) . . . . ?
C16 C14 N6 C13 179.1(4) . . . . ?
C15 C14 N6 C13 -3.5(8) . . . . ?
N1 C13 N6 C14 -134.1(5) . . . . ?
N1 C13 N6 N7 43.8(5) . . . . ?
C16 C17 N7 N6 -1.2(5) . . . . ?
C18 C17 N7 N6 179.3(4) . . . . ?
C16 C17 N7 Ni1 -154.5(4) . . . . ?
C18 C17 N7 Ni1 26.1(7) . . . . ?
C14 N6 N7 C17 0.1(5) . . . . ?
C13 N6 N7 C17 -178.1(4) . . . . ?
C14 N6 N7 Ni1 162.8(3) . . . . ?
C13 N6 N7 Ni1 -15.4(4) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_bsnew
_database_code_depnum_ccdc_archive 'CCDC 1959340'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_vrf_RINTA01_bsnew               
;
PROBLEM: The value of Rint is greater than 0.25
          Rint given   0.419
RESPONSE: For a good approximation the lower the merging R-values
the better the data. Low Multiplicity of Observations (MoO) data
means the Rint is more reliable, for approximately MoO>6 or 7 the
Rsigma seems to be a better value. Crystals are unstable under
X-ray exposure. Also inclusion of solvents (i.e. water) in the
crystal lattice results a high degree of disorder. We understand
that to obtain data with low Rint-values is to collect data
from a good crystal using a well aligned diffractometer and
good data reduction strategies that includes absorption correction.
We could solve this structure based on lousy data collected even
after multiple attempts. 
;
_vrf_PLAT023_bsnew               
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.50 Ang-1
RESPONSE: Stated above 
;
_vrf_PLAT430_bsnew               
;
PROBLEM: Short Inter D...A Contact  O5..O5.     1.76 Ang.
RESPONSE: Due to associated disorder. 
;
_vrf_PLAT417_bsnew               
;
PROBLEM: Short Inter D-H..H-D  H1E..H2E.  1.52 Ang.  
   x,1-y,-1/2+z  =      6_565 Check
RESPONSE: Water hydrogens are not located from electron density map 
rather fixed all of them. Since it is not appropriate to locate the
exact position of hydrogens in presence of heavy metal atoms, H atoms
are likely to be wrongly oriented and missing an appropriate acceptor atom. 
;
_vrf_PLAT043_bsnew               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 2.00 Check
RESPONSE: Due to added four OH hydrogens in the CIF for consistency
with the formulae.  
;
_vrf_FORMU01_bsnew               
;
PROBLEM: There is a discrepancy between the atom counts in the
  _chemical_formula_sum and _chemical_formula_moiety.      
RESPONSE: 2 water hydrogens could not be located from fourier map
but included in the formulae for consistency
;
_vrf_PLAT020_bsnew               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .......0.419 Report
RESPONSE: Stated above 
;
_vrf_PLAT601_bsnew               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 230 Ang**3 
RESPONSE: It is a framework structure leaving the space in the lattice.  
;
_vrf_PLAT420_bsnew               
;
PROBLEM: D-H Without Acceptor       O3--H3E . Please Check      
RESPONSE: Water hydrogens located from electron density map and 
fixed all distances and angles using DFIX and DANG. Since it is 
difficult to locate the exact position of hydrogens in presence
of heavy metal atoms, H atoms are likely to be wrongly oriented
and missing an appropriate acceptor atom. 
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C80H76Fe2N30Ni2,10(H2O)
_chemical_formula_sum            'C80 H92 Fe2 N30 Ni2 O10'
_chemical_formula_weight         1862.92

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'
Fe Fe 0.3463 0.8444 '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                   28.33(10)
_cell_length_b                   13.73(4)
_cell_length_c                   26.51(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.62(6)
_cell_angle_gamma                90
_cell_volume                     9931(54)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    747
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      13.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             3880
_exptl_transmission_factor_min   0.899
_exptl_transmission_factor_max   0.942
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.725
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56669
_diffrn_reflns_av_unetI/netI     0.2405
_diffrn_reflns_av_R_equivalents  0.4187
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         20.832
_diffrn_reflns_theta_full        20.832
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5152
_reflns_number_gt                2274
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00037(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5152
_refine_ls_number_parameters     601
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.922
_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
C1 C 0.9131(5) 0.0028(10) 0.6127(5) 0.084(4) Uani 1 1 d . . . A 2
H1A H 0.9033 0.0536 0.6333 0.101 Uiso 1 1 calc R U . A 2
H1B H 0.9387 -0.0359 0.6357 0.101 Uiso 1 1 calc R U . A 2
C2 C 0.9772(5) 0.0570(10) 0.5672(6) 0.081(4) Uani 1 1 d . . . A 2
C3 C 1.0215(4) 0.0167(10) 0.6078(5) 0.105(5) Uani 1 1 d . . . A 2
H3A H 1.0508 0.0329 0.5981 0.157 Uiso 1 1 calc R U . A 2
H3B H 1.0229 0.0444 0.6414 0.157 Uiso 1 1 calc R U . A 2
H3C H 1.0187 -0.0529 0.6096 0.157 Uiso 1 1 calc R U . A 2
C4 C 0.9740(5) 0.1115(11) 0.5220(5) 0.098(5) Uani 1 1 d . . . A 2
H4 H 0.9998 0.1322 0.5092 0.118 Uiso 1 1 calc R U . A 2
C5 C 0.9236(5) 0.1288(9) 0.4996(5) 0.070(4) Uani 1 1 d . . . A 2
C6 C 0.9003(5) 0.1839(10) 0.4504(5) 0.094(4) Uani 1 1 d . . . A 2
H6A H 0.9253 0.2076 0.4353 0.140 Uiso 1 1 calc R U . A 2
H6B H 0.8786 0.1415 0.4260 0.140 Uiso 1 1 calc R U . A 2
H6C H 0.8820 0.2379 0.4585 0.140 Uiso 1 1 calc R U . A 2
C7 C 0.8361(4) -0.0732(9) 0.6210(4) 0.072(4) Uani 1 1 d . . . A 2
H7A H 0.8495 -0.1204 0.6484 0.086 Uiso 1 1 calc R U . A 2
H7B H 0.8316 -0.0119 0.6374 0.086 Uiso 1 1 calc R U . A 2
C8 C 0.7558(6) -0.1763(10) 0.5947(5) 0.078(4) Uani 1 1 d . . . A 2
C9 C 0.7643(5) -0.2306(10) 0.6478(5) 0.111(5) Uani 1 1 d . . . A 2
H9A H 0.7378 -0.2752 0.6461 0.167 Uiso 1 1 calc R U . A 2
H9B H 0.7946 -0.2660 0.6549 0.167 Uiso 1 1 calc R U . A 2
H9C H 0.7659 -0.1842 0.6753 0.167 Uiso 1 1 calc R U . A 2
C10 C 0.7183(5) -0.1785(11) 0.5484(7) 0.099(5) Uani 1 1 d . . . A 2
H10 H 0.6908 -0.2184 0.5416 0.119 Uiso 1 1 calc R U . A 2
C11 C 0.7289(5) -0.1111(10) 0.5138(6) 0.076(4) Uani 1 1 d . . . A 2
C12 C 0.6986(5) -0.0877(10) 0.4596(5) 0.103(5) Uani 1 1 d . . . A 2
H12A H 0.6695 -0.1268 0.4514 0.154 Uiso 1 1 calc R U . A 2
H12B H 0.6898 -0.0200 0.4576 0.154 Uiso 1 1 calc R U . A 2
H12C H 0.7172 -0.1013 0.4350 0.154 Uiso 1 1 calc R U . A 2
C13 C 0.8825(4) -0.1579(10) 0.5701(5) 0.078(4) Uani 1 1 d . . . A 2
H13A H 0.9141 -0.1787 0.5920 0.093 Uiso 1 1 calc R U . A 2
H13B H 0.8580 -0.2050 0.5735 0.093 Uiso 1 1 calc R U . A 2
C14 C 0.9080(4) -0.2168(10) 0.4885(6) 0.070(4) Uani 1 1 d . . . A 2
C15 C 0.9431(5) -0.2935(10) 0.5169(5) 0.098(4) Uani 1 1 d . . . A 2
H15A H 0.9445 -0.2921 0.5535 0.147 Uiso 1 1 calc R U . A 2
H15B H 0.9321 -0.3564 0.5027 0.147 Uiso 1 1 calc R U . A 2
H15C H 0.9751 -0.2809 0.5126 0.147 Uiso 1 1 calc R U . A 2
C16 C 0.8935(5) -0.1897(10) 0.4374(6) 0.084(4) Uani 1 1 d . . . A 2
H16 H 0.9035 -0.2181 0.4101 0.100 Uiso 1 1 calc R U . A 2
C17 C 0.8596(4) -0.1093(9) 0.4326(6) 0.068(3) Uani 1 1 d . . . A 2
C18 C 0.8330(4) -0.0578(9) 0.3839(4) 0.086(4) Uani 1 1 d . . . A 2
H18A H 0.8432 -0.0834 0.3548 0.129 Uiso 1 1 calc R U . A 2
H18B H 0.7984 -0.0672 0.3780 0.129 Uiso 1 1 calc R U . A 2
H18C H 0.8404 0.0105 0.3875 0.129 Uiso 1 1 calc R U . A 2
C19 C 0.7674(5) 0.1167(10) 0.2952(4) 0.065(3) Uani 1 1 d . . . A 2
C20 C 0.7784(5) 0.0449(12) 0.2626(5) 0.084(4) Uani 1 1 d . . . A 2
H20 H 0.8063 0.0486 0.2505 0.101 Uiso 1 1 calc R U . A 2
C21 C 0.7457(6) -0.0318(11) 0.2495(5) 0.085(4) Uani 1 1 d . . . A 2
H21 H 0.7509 -0.0795 0.2266 0.102 Uiso 1 1 calc R U . A 2
C22 C 0.7056(5) -0.0392(10) 0.2695(5) 0.078(4) Uani 1 1 d . . . A 2
H22 H 0.6846 -0.0924 0.2613 0.094 Uiso 1 1 calc R U . A 2
C23 C 0.6970(5) 0.0342(11) 0.3022(5) 0.067(4) Uani 1 1 d . . . A 2
C24 C 0.7957(5) 0.2048(12) 0.3165(5) 0.078(4) Uani 1 1 d . . . A 2
C25 C 0.8487(5) 0.3217(12) 0.3416(5) 0.077(4) Uani 1 1 d . . . A 2
C26 C 0.8892(6) 0.3854(15) 0.3528(6) 0.105(5) Uani 1 1 d . . . A 2
H26 H 0.9149 0.3769 0.3376 0.126 Uiso 1 1 calc R U . A 2
C27 C 0.8893(6) 0.4593(13) 0.3864(7) 0.117(6) Uani 1 1 d . . . A 2
H27 H 0.9158 0.5018 0.3936 0.140 Uiso 1 1 calc R U . A 2
C28 C 0.8515(6) 0.4766(12) 0.4117(6) 0.109(5) Uani 1 1 d . . . A 2
H28 H 0.8537 0.5289 0.4345 0.130 Uiso 1 1 calc R U . A 2
C29 C 0.8120(5) 0.4148(11) 0.4018(6) 0.095(5) Uani 1 1 d . . . A 2
H29 H 0.7867 0.4248 0.4176 0.114 Uiso 1 1 calc R U . A 2
C30 C 0.8103(5) 0.3352(11) 0.3671(5) 0.072(4) Uani 1 1 d . . . A 2
C31 C 0.6591(5) 0.0382(11) 0.3291(5) 0.073(4) Uani 1 1 d . . . A 2
C32 C 0.5994(5) 0.0199(12) 0.3630(6) 0.080(4) Uani 1 1 d . . . A 2
C33 C 0.5567(6) -0.0140(12) 0.3781(6) 0.107(5) Uani 1 1 d . . . A 2
H33 H 0.5403 -0.0709 0.3647 0.128 Uiso 1 1 calc R U . A 2
C34 C 0.5416(5) 0.0444(12) 0.4145(7) 0.107(5) Uani 1 1 d . . . A 2
H34 H 0.5156 0.0217 0.4265 0.128 Uiso 1 1 calc R U . A 2
C35 C 0.5629(5) 0.1360(13) 0.4347(6) 0.106(5) Uani 1 1 d . . . A 2
H35 H 0.5502 0.1728 0.4575 0.127 Uiso 1 1 calc R U . A 2
C36 C 0.6029(5) 0.1673(11) 0.4189(6) 0.090(4) Uani 1 1 d . . . A 2
H36 H 0.6180 0.2263 0.4309 0.108 Uiso 1 1 calc R U . A 2
C37 C 0.6209(5) 0.1082(11) 0.3840(5) 0.074(4) Uani 1 1 d . . . A 2
C38 C 0.7576(4) 0.1380(8) 0.4228(5) 0.059(3) Uani 1 1 d . . . A 2
C39 C 0.7997(4) 0.1902(10) 0.5926(4) 0.058(3) Uani 1 1 d . . . A 2
C40 C 0.6746(5) 0.2849(11) 0.3035(5) 0.084(4) Uani 1 1 d . . . A 2
N1 N 0.8700(3) -0.0600(7) 0.5869(3) 0.062(3) Uani 1 1 d . . . A 2
N2 N 0.9307(4) 0.0456(8) 0.5704(4) 0.072(3) Uani 1 1 d . . . A 2
N3 N 0.8970(3) 0.0871(7) 0.5293(4) 0.063(3) Uani 1 1 d . . . A 2
N4 N 0.7888(4) -0.1081(8) 0.5872(4) 0.076(3) Uani 1 1 d . . . A 2
N5 N 0.7727(4) -0.0677(7) 0.5370(4) 0.063(3) Uani 1 1 d . . . A 2
N6 N 0.8841(4) -0.1525(8) 0.5145(4) 0.074(3) Uani 1 1 d . . . A 2
N7 N 0.8530(3) -0.0889(7) 0.4805(4) 0.066(3) Uani 1 1 d . . . A 2
N8 N 0.7278(4) 0.1078(8) 0.3150(3) 0.062(3) Uani 1 1 d . . . A 2
N9 N 0.7766(3) 0.2638(9) 0.3502(4) 0.071(3) Uani 1 1 d . . . A 2
N10 N 0.8392(4) 0.2377(9) 0.3112(4) 0.078(3) Uani 1 1 d . . . A 2
N11 N 0.6597(4) 0.1215(7) 0.3604(4) 0.068(3) Uani 1 1 d . . . A 2
N12 N 0.6230(5) -0.0241(8) 0.3287(4) 0.081(3) Uani 1 1 d . . . A 2
N13 N 0.7839(4) 0.0920(7) 0.4572(4) 0.067(3) Uani 1 1 d . . . A 2
N15 N 0.6541(5) 0.3350(11) 0.2689(5) 0.125(5) Uani 1 1 d . . . A 2
N140 N 0.8095(3) 0.1274(7) 0.5676(4) 0.064(3) Uani 1 1 d . . . A 2
Fe02 Fe 0.71564(6) 0.20896(12) 0.36203(6) 0.0646(7) Uani 1 1 d . . . A 2
Ni01 Ni 0.82613(5) 0.02365(11) 0.51998(5) 0.0637(6) Uani 1 1 d . . . A 2
O1 O 0.9190(3) 0.1709(8) 0.2775(4) 0.103(3) Uani 1 1 d D . . B 2
O2 O 0.9024(4) 0.7267(8) 0.6812(5) 0.123(3) Uani 1 1 d D . . C 2
O3 O 0.9201(5) 0.0191(10) 0.7442(5) 0.155(4) Uani 1 1 d D . . D 2
O4 O 0.9891(5) 0.7802(13) 0.6523(5) 0.144(4) Uani 1 1 d D . . E 2
H4A H 0.993(5) 0.723(4) 0.668(4) 0.11(6) Uiso 1 1 d D . . F 2
H4B H 1.009(8) 0.820(8) 0.675(5) 0.31(16) Uiso 1 1 d D . . G 2
H3E H 0.929(4) 0.028(9) 0.7787(10) 0.09(5) Uiso 1 1 d D . . H 2
H3D H 0.896(12) -0.02(3) 0.739(5) 1.2(9) Uiso 1 1 d D . . I 2
H1D H 0.904(4) 0.15(3) 0.301(7) 0.6(3) Uiso 1 1 d D . . J 2
H1E H 0.894(3) 0.190(8) 0.251(3) 0.09(5) Uiso 1 1 d D . . K 2
H2D H 0.873(9) 0.70(4) 0.677(9) 1.6(15) Uiso 1 1 d D . . L 2
H2E H 0.912(7) 0.741(14) 0.7152(18) 0.19(10) Uiso 1 1 d D . . M 2
O6 O 0.990(2) 0.301(3) 0.745(3) 0.33(3) Uani 0.5 1 d . . P . .
O5 O 0.9841(7) 0.164(3) 0.7165(10) 0.223(14) Uani 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
C1 N2 1.469(14) . ?
C1 N1 1.501(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.351(15) . ?
C2 C4 1.394(16) . ?
C2 C3 1.520(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.411(15) . ?
C4 H4 0.9300 . ?
C5 N3 1.353(13) . ?
C5 C6 1.499(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N4 1.475(14) . ?
C7 N1 1.497(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.376(14) . ?
C8 C10 1.391(16) . ?
C8 C9 1.554(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.391(17) . ?
C10 H10 0.9300 . ?
C11 N5 1.365(14) . ?
C11 C12 1.496(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N6 1.487(14) . ?
C13 N1 1.489(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.360(16) . ?
C14 N6 1.401(14) . ?
C14 C15 1.503(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.445(16) . ?
C16 H16 0.9300 . ?
C17 N7 1.363(14) . ?
C17 C18 1.488(15) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N8 1.365(13) . ?
C19 C20 1.400(16) . ?
C19 C24 1.476(18) . ?
C20 C21 1.385(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(16) . ?
C22 H22 0.9300 . ?
C23 N8 1.318(14) . ?
C23 C31 1.440(17) . ?
C24 N10 1.355(15) . ?
C24 N9 1.418(15) . ?
C25 N10 1.392(16) . ?
C25 C26 1.409(19) . ?
C25 C30 1.436(16) . ?
C26 C27 1.349(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.426(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.422(17) . ?
C29 H29 0.9300 . ?
C30 N9 1.358(15) . ?
C31 N12 1.331(15) . ?
C31 N11 1.410(15) . ?
C32 N12 1.401(16) . ?
C32 C37 1.404(17) . ?
C32 C33 1.449(18) . ?
C33 C34 1.406(18) . ?
C33 H33 0.9300 . ?
C34 C35 1.435(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.424(17) . ?
C36 H36 0.9300 . ?
C37 N11 1.416(15) . ?
C38 N13 1.193(12) . ?
C38 Fe02 1.980(14) . ?
C39 N140 1.166(12) . ?
C39 Fe02 1.958(15) 7_656 ?
C40 N15 1.170(14) . ?
C40 Fe02 1.967(15) . ?
N1 Ni01 2.196(10) . ?
N2 N3 1.364(12) . ?
N3 Ni01 2.141(11) . ?
N4 N5 1.402(12) . ?
N5 Ni01 2.105(11) . ?
N6 N7 1.387(12) . ?
N7 Ni01 2.119(10) . ?
N8 Fe02 1.958(10) . ?
N9 Fe02 1.983(11) . ?
N11 Fe02 1.979(11) . ?
N13 Ni01 2.003(11) . ?
N140 Ni01 2.041(12) . ?
Fe02 C39 1.958(15) 7_656 ?
O1 H1D 0.890(11) . ?
O1 H1E 0.890(11) . ?
O2 H2D 0.891(12) . ?
O2 H2E 0.892(11) . ?
O3 H3E 0.890(11) . ?
O3 H3D 0.891(11) . ?
O4 H4A 0.889(11) . ?
O4 H4B 0.891(11) . ?
O6 O6 0.58(11) 2_756 ?
O5 O5 1.76(5) 2_756 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 106.5(9) . . ?
N2 C1 H1A 110.4 . . ?
N1 C1 H1A 110.4 . . ?
N2 C1 H1B 110.4 . . ?
N1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C4 106.0(12) . . ?
N2 C2 C3 123.1(13) . . ?
C4 C2 C3 130.9(13) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 106.1(12) . . ?
C2 C4 H4 126.9 . . ?
C5 C4 H4 126.9 . . ?
N3 C5 C4 110.0(12) . . ?
N3 C5 C6 122.4(12) . . ?
C4 C5 C6 127.6(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N1 107.3(9) . . ?
N4 C7 H7A 110.3 . . ?
N1 C7 H7A 110.3 . . ?
N4 C7 H7B 110.3 . . ?
N1 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
N4 C8 C10 106.0(12) . . ?
N4 C8 C9 120.7(13) . . ?
C10 C8 C9 133.3(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 108.6(13) . . ?
C11 C10 H10 125.7 . . ?
C8 C10 H10 125.7 . . ?
N5 C11 C10 109.0(12) . . ?
N5 C11 C12 123.7(12) . . ?
C10 C11 C12 127.3(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N1 109.0(10) . . ?
N6 C13 H13A 109.9 . . ?
N1 C13 H13A 109.9 . . ?
N6 C13 H13B 109.9 . . ?
N1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C16 C14 N6 105.2(11) . . ?
C16 C14 C15 132.3(14) . . ?
N6 C14 C15 122.5(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 108.1(12) . . ?
C14 C16 H16 125.9 . . ?
C17 C16 H16 125.9 . . ?
N7 C17 C16 109.3(12) . . ?
N7 C17 C18 123.2(12) . . ?
C16 C17 C18 127.4(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N8 C19 C20 121.1(13) . . ?
N8 C19 C24 110.1(12) . . ?
C20 C19 C24 128.6(15) . . ?
C21 C20 C19 116.5(13) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C22 C21 C20 121.5(13) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.1(13) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N8 C23 C22 120.0(13) . . ?
N8 C23 C31 112.0(13) . . ?
C22 C23 C31 127.8(15) . . ?
N10 C24 N9 112.8(13) . . ?
N10 C24 C19 130.4(14) . . ?
N9 C24 C19 116.7(13) . . ?
N10 C25 C26 131.0(15) . . ?
N10 C25 C30 109.0(13) . . ?
C26 C25 C30 119.8(16) . . ?
C27 C26 C25 117.6(15) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C26 C27 C28 124.6(15) . . ?
C26 C27 H27 117.7 . . ?
C28 C27 H27 117.7 . . ?
C29 C28 C27 118.9(15) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 118.8(14) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N9 C30 C29 131.7(14) . . ?
N9 C30 C25 107.9(13) . . ?
C29 C30 C25 120.4(15) . . ?
N12 C31 N11 114.4(13) . . ?
N12 C31 C23 130.3(15) . . ?
N11 C31 C23 115.4(13) . . ?
N12 C32 C37 113.4(13) . . ?
N12 C32 C33 128.4(16) . . ?
C37 C32 C33 118.2(15) . . ?
C34 C33 C32 115.9(15) . . ?
C34 C33 H33 122.0 . . ?
C32 C33 H33 122.0 . . ?
C33 C34 C35 125.5(14) . . ?
C33 C34 H34 117.2 . . ?
C35 C34 H34 117.2 . . ?
C36 C35 C34 117.2(14) . . ?
C36 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
C35 C36 C37 119.1(13) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C32 C37 N11 104.0(13) . . ?
C32 C37 C36 123.8(14) . . ?
N11 C37 C36 132.1(15) . . ?
N13 C38 Fe02 175.9(10) . . ?
N140 C39 Fe02 176.9(10) . 7_656 ?
N15 C40 Fe02 173.7(13) . . ?
C13 N1 C7 108.4(9) . . ?
C13 N1 C1 115.2(10) . . ?
C7 N1 C1 111.7(9) . . ?
C13 N1 Ni01 111.0(7) . . ?
C7 N1 Ni01 103.7(7) . . ?
C1 N1 Ni01 106.4(7) . . ?
C2 N2 N3 112.7(10) . . ?
C2 N2 C1 129.2(12) . . ?
N3 N2 C1 117.9(11) . . ?
C5 N3 N2 105.2(10) . . ?
C5 N3 Ni01 139.1(9) . . ?
N2 N3 Ni01 110.8(8) . . ?
C8 N4 N5 110.2(10) . . ?
C8 N4 C7 132.4(12) . . ?
N5 N4 C7 117.3(11) . . ?
C11 N5 N4 106.2(10) . . ?
C11 N5 Ni01 141.5(10) . . ?
N4 N5 Ni01 111.7(8) . . ?
N7 N6 C14 112.5(10) . . ?
N7 N6 C13 119.4(11) . . ?
C14 N6 C13 127.1(12) . . ?
C17 N7 N6 104.7(10) . . ?
C17 N7 Ni01 140.2(9) . . ?
N6 N7 Ni01 112.8(9) . . ?
C23 N8 C19 121.7(11) . . ?
C23 N8 Fe02 119.3(10) . . ?
C19 N8 Fe02 119.0(10) . . ?
C30 N9 C24 105.4(11) . . ?
C30 N9 Fe02 141.9(10) . . ?
C24 N9 Fe02 112.3(10) . . ?
C24 N10 C25 104.8(12) . . ?
C31 N11 C37 105.6(11) . . ?
C31 N11 Fe02 112.9(10) . . ?
C37 N11 Fe02 141.3(10) . . ?
C31 N12 C32 102.7(12) . . ?
C38 N13 Ni01 174.2(9) . . ?
C39 N140 Ni01 176.3(9) . . ?
C39 Fe02 N8 177.4(5) 7_656 . ?
C39 Fe02 C40 85.8(5) 7_656 . ?
N8 Fe02 C40 92.4(5) . . ?
C39 Fe02 N11 97.7(5) 7_656 . ?
N8 Fe02 N11 80.4(5) . . ?
C40 Fe02 N11 90.3(5) . . ?
C39 Fe02 C38 91.9(5) 7_656 . ?
N8 Fe02 C38 90.0(4) . . ?
C40 Fe02 C38 177.4(5) . . ?
N11 Fe02 C38 91.2(4) . . ?
C39 Fe02 N9 100.1(5) 7_656 . ?
N8 Fe02 N9 81.9(5) . . ?
C40 Fe02 N9 91.6(5) . . ?
N11 Fe02 N9 162.2(5) . . ?
C38 Fe02 N9 87.6(5) . . ?
N13 Ni01 N140 90.2(4) . . ?
N13 Ni01 N5 98.9(5) . . ?
N140 Ni01 N5 89.1(4) . . ?
N13 Ni01 N7 98.3(5) . . ?
N140 Ni01 N7 171.0(4) . . ?
N5 Ni01 N7 92.6(4) . . ?
N13 Ni01 N3 103.7(4) . . ?
N140 Ni01 N3 90.6(4) . . ?
N5 Ni01 N3 157.4(5) . . ?
N7 Ni01 N3 84.4(4) . . ?
N13 Ni01 N1 176.3(4) . . ?
N140 Ni01 N1 92.2(4) . . ?
N5 Ni01 N1 78.4(4) . . ?
N7 Ni01 N1 79.5(4) . . ?
N3 Ni01 N1 79.1(4) . . ?
H1D O1 H1E 104(3) . . ?
H2D O2 H2E 103(3) . . ?
H3E O3 H3D 104(3) . . ?
H4A O4 H4B 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
N2 C2 C4 C5 -0.9(15) . . . . ?
C3 C2 C4 C5 -179.8(14) . . . . ?
C2 C4 C5 N3 -0.2(15) . . . . ?
C2 C4 C5 C6 -179.9(12) . . . . ?
N4 C8 C10 C11 -0.7(15) . . . . ?
C9 C8 C10 C11 177.7(13) . . . . ?
C8 C10 C11 N5 1.2(15) . . . . ?
C8 C10 C11 C12 -179.2(12) . . . . ?
N6 C14 C16 C17 -1.1(13) . . . . ?
C15 C14 C16 C17 -178.6(12) . . . . ?
C14 C16 C17 N7 -1.1(14) . . . . ?
C14 C16 C17 C18 -178.0(11) . . . . ?
N8 C19 C20 C21 3.6(17) . . . . ?
C24 C19 C20 C21 178.4(12) . . . . ?
C19 C20 C21 C22 -3.0(19) . . . . ?
C20 C21 C22 C23 2.3(19) . . . . ?
C21 C22 C23 N8 -2.1(18) . . . . ?
C21 C22 C23 C31 -176.7(12) . . . . ?
N8 C19 C24 N10 173.8(11) . . . . ?
C20 C19 C24 N10 -1(2) . . . . ?
N8 C19 C24 N9 -2.5(14) . . . . ?
C20 C19 C24 N9 -177.8(11) . . . . ?
N10 C25 C26 C27 -176.5(14) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C28 C29 C30 N9 -179.9(13) . . . . ?
C28 C29 C30 C25 -2(2) . . . . ?
N10 C25 C30 N9 -3.3(14) . . . . ?
C26 C25 C30 N9 -179.0(11) . . . . ?
N10 C25 C30 C29 178.3(11) . . . . ?
C26 C25 C30 C29 2.6(19) . . . . ?
N8 C23 C31 N12 -176.4(12) . . . . ?
C22 C23 C31 N12 -2(2) . . . . ?
N8 C23 C31 N11 4.2(15) . . . . ?
C22 C23 C31 N11 179.1(11) . . . . ?
N12 C32 C33 C34 178.5(13) . . . . ?
C37 C32 C33 C34 -2.0(19) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
N12 C32 C37 N11 1.6(14) . . . . ?
C33 C32 C37 N11 -178.0(10) . . . . ?
N12 C32 C37 C36 178.7(11) . . . . ?
C33 C32 C37 C36 -0.9(19) . . . . ?
C35 C36 C37 C32 2(2) . . . . ?
C35 C36 C37 N11 178.2(13) . . . . ?
N6 C13 N1 C7 141.1(9) . . . . ?
N6 C13 N1 C1 -93.1(11) . . . . ?
N6 C13 N1 Ni01 27.8(11) . . . . ?
N4 C7 N1 C13 -69.4(11) . . . . ?
N4 C7 N1 C1 162.7(10) . . . . ?
N4 C7 N1 Ni01 48.5(10) . . . . ?
N2 C1 N1 C13 80.3(12) . . . . ?
N2 C1 N1 C7 -155.6(9) . . . . ?
N2 C1 N1 Ni01 -43.1(11) . . . . ?
C4 C2 N2 N3 1.6(14) . . . . ?
C3 C2 N2 N3 -179.3(11) . . . . ?
C4 C2 N2 C1 -173.2(12) . . . . ?
C3 C2 N2 C1 6(2) . . . . ?
N1 C1 N2 C2 -137.2(12) . . . . ?
N1 C1 N2 N3 48.1(14) . . . . ?
C4 C5 N3 N2 1.1(13) . . . . ?
C6 C5 N3 N2 -179.2(11) . . . . ?
C4 C5 N3 Ni01 -150.0(10) . . . . ?
C6 C5 N3 Ni01 29.7(19) . . . . ?
C2 N2 N3 C5 -1.7(13) . . . . ?
C1 N2 N3 C5 173.8(10) . . . . ?
C2 N2 N3 Ni01 158.5(8) . . . . ?
C1 N2 N3 Ni01 -26.0(12) . . . . ?
C10 C8 N4 N5 0.0(14) . . . . ?
C9 C8 N4 N5 -178.7(10) . . . . ?
C10 C8 N4 C7 -179.1(12) . . . . ?
C9 C8 N4 C7 2(2) . . . . ?
N1 C7 N4 C8 140.2(12) . . . . ?
N1 C7 N4 N5 -38.8(13) . . . . ?
C10 C11 N5 N4 -1.1(13) . . . . ?
C12 C11 N5 N4 179.2(11) . . . . ?
C10 C11 N5 Ni01 169.0(9) . . . . ?
C12 C11 N5 Ni01 -11(2) . . . . ?
C8 N4 N5 C11 0.7(12) . . . . ?
C7 N4 N5 C11 180.0(10) . . . . ?
C8 N4 N5 Ni01 -172.7(7) . . . . ?
C7 N4 N5 Ni01 6.6(11) . . . . ?
C16 C14 N6 N7 3.0(13) . . . . ?
C15 C14 N6 N7 -179.2(10) . . . . ?
C16 C14 N6 C13 171.8(11) . . . . ?
C15 C14 N6 C13 -10.4(18) . . . . ?
N1 C13 N6 N7 -32.6(13) . . . . ?
N1 C13 N6 C14 159.3(10) . . . . ?
C16 C17 N7 N6 2.8(12) . . . . ?
C18 C17 N7 N6 179.8(10) . . . . ?
C16 C17 N7 Ni01 163.2(9) . . . . ?
C18 C17 N7 Ni01 -19.8(18) . . . . ?
C14 N6 N7 C17 -3.7(12) . . . . ?
C13 N6 N7 C17 -173.4(9) . . . . ?
C14 N6 N7 Ni01 -170.2(7) . . . . ?
C13 N6 N7 Ni01 20.1(12) . . . . ?
C22 C23 N8 C19 2.8(17) . . . . ?
C31 C23 N8 C19 178.1(10) . . . . ?
C22 C23 N8 Fe02 -178.9(8) . . . . ?
C31 C23 N8 Fe02 -3.5(13) . . . . ?
C20 C19 N8 C23 -3.6(17) . . . . ?
C24 C19 N8 C23 -179.3(10) . . . . ?
C20 C19 N8 Fe02 178.1(8) . . . . ?
C24 C19 N8 Fe02 2.4(12) . . . . ?
C29 C30 N9 C24 -179.3(13) . . . . ?
C25 C30 N9 C24 2.6(13) . . . . ?
C29 C30 N9 Fe02 -8(2) . . . . ?
C25 C30 N9 Fe02 174.1(10) . . . . ?
N10 C24 N9 C30 -1.0(13) . . . . ?
C19 C24 N9 C30 176.0(10) . . . . ?
N10 C24 N9 Fe02 -175.4(8) . . . . ?
C19 C24 N9 Fe02 1.6(13) . . . . ?
N9 C24 N10 C25 -1.0(13) . . . . ?
C19 C24 N10 C25 -177.5(12) . . . . ?
C26 C25 N10 C24 177.6(14) . . . . ?
C30 C25 N10 C24 2.6(13) . . . . ?
N12 C31 N11 C37 2.6(13) . . . . ?
C23 C31 N11 C37 -178.0(10) . . . . ?
N12 C31 N11 Fe02 177.5(8) . . . . ?
C23 C31 N11 Fe02 -3.0(13) . . . . ?
C32 C37 N11 C31 -2.3(12) . . . . ?
C36 C37 N11 C31 -179.1(12) . . . . ?
C32 C37 N11 Fe02 -174.8(9) . . . . ?
C36 C37 N11 Fe02 8(2) . . . . ?
N11 C31 N12 C32 -1.6(13) . . . . ?
C23 C31 N12 C32 179.1(12) . . . . ?
C37 C32 N12 C31 -0.1(14) . . . . ?
C33 C32 N12 C31 179.5(13) . . . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.074


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_twin
_database_code_depnum_ccdc_archive 'CCDC 2020458'
loop_
_audit_author_name
_audit_author_address
'Bipul Sarma'
;Tezpur University
India
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H94 B2 Cl2 N14 Ni2'
_chemical_formula_weight         1509.67

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'
B B 0.0013 0.0007 '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'

_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                   10.5897(5)
_cell_length_b                   11.6576(5)
_cell_length_c                   17.2621(7)
_cell_angle_alpha                77.761(2)
_cell_angle_beta                 77.184(2)
_cell_angle_gamma                87.782(2)
_cell_volume                     2030.62(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      22.75

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   0.880
_exptl_transmission_factor_max   0.948
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60784
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9771
_reflns_number_gt                6827
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9771
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.09826(3) 0.02759(2) 0.40059(2) 0.03496(10) Uani 1 1 d . . . . .
Cl1 Cl -0.08831(6) -0.10117(5) 0.48159(3) 0.04509(15) Uani 1 1 d . . . . .
N1 N 0.09762(17) -0.04434(14) 0.29476(10) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.22393(19) -0.18253(16) 0.36396(12) 0.0444(4) Uani 1 1 d . . . . .
N3 N 0.22138(18) -0.11400(16) 0.41934(12) 0.0437(4) Uani 1 1 d . . . . .
N4 N -0.05797(19) 0.10353(16) 0.28093(12) 0.0443(4) Uani 1 1 d . . . . .
N5 N -0.02780(18) 0.14455(15) 0.34361(11) 0.0424(4) Uani 1 1 d . . . . .
N6 N 0.23335(19) 0.12668(16) 0.24069(11) 0.0443(4) Uani 1 1 d . . . . .
N7 N 0.25055(19) 0.13188(16) 0.31685(11) 0.0419(4) Uani 1 1 d . . . . .
C1 C 0.1195(2) -0.17058(18) 0.32042(14) 0.0437(5) Uani 1 1 d . . . . .
H1A H 0.0415 -0.2088 0.3555 0.052 Uiso 1 1 calc R U . . .
H1B H 0.1435 -0.2065 0.2735 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3209(3) -0.2612(2) 0.36433(16) 0.0557(7) Uani 1 1 d . . . . .
C3 C 0.3437(4) -0.3476(3) 0.3092(2) 0.0943(12) Uani 1 1 d . . . . .
H3A H 0.2779 -0.3337 0.2781 0.113 Uiso 1 1 d R U . . .
H3B H 0.4273 -0.3316 0.2734 0.113 Uiso 1 1 d R U . . .
H3C H 0.3394 -0.4281 0.3378 0.113 Uiso 1 1 d R U . . .
C4 C 0.3845(3) -0.2415(2) 0.42140(17) 0.0617(7) Uani 1 1 d . . . . .
H4 H 0.4568 -0.2814 0.4352 0.074 Uiso 1 1 calc R U . . .
C5 C 0.3207(2) -0.1508(2) 0.45481(15) 0.0502(6) Uani 1 1 d . . . . .
C6 C 0.3494(3) -0.0974(3) 0.5202(2) 0.0740(9) Uani 1 1 d . . . . .
H6A H 0.4360 -0.1170 0.5266 0.111 Uiso 1 1 calc R U . . .
H6B H 0.2891 -0.1272 0.5704 0.111 Uiso 1 1 calc R U . . .
H6C H 0.3416 -0.0137 0.5059 0.111 Uiso 1 1 calc R U . . .
C7 C -0.0334(2) -0.01876(19) 0.27921(14) 0.0434(5) Uani 1 1 d . . . . .
H7A H -0.0377 -0.0336 0.2266 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0974 -0.0680 0.3206 0.052 Uiso 1 1 calc R U . . .
C8 C -0.1045(3) 0.1893(2) 0.22853(17) 0.0566(7) Uani 1 1 d . . . . .
C9 C -0.1401(4) 0.1674(3) 0.1532(2) 0.0886(11) Uani 1 1 d . . . . .
H9A H -0.1691 0.2398 0.1246 0.106 Uiso 1 1 d R U . . .
H9B H -0.0664 0.1397 0.1187 0.106 Uiso 1 1 d R U . . .
H9C H -0.2085 0.1099 0.1681 0.106 Uiso 1 1 d R U . . .
C10 C -0.1064(3) 0.2884(2) 0.25892(19) 0.0663(8) Uani 1 1 d . . . . .
H10 H -0.1347 0.3621 0.2368 0.080 Uiso 1 1 calc R U . . .
C11 C -0.0578(2) 0.2584(2) 0.33002(17) 0.0520(6) Uani 1 1 d . . . . .
C12 C -0.0362(3) 0.3362(2) 0.3843(2) 0.0689(8) Uani 1 1 d . . . . .
H12A H -0.0600 0.4150 0.3633 0.103 Uiso 1 1 calc R U . . .
H12B H 0.0536 0.3346 0.3868 0.103 Uiso 1 1 calc R U . . .
H12C H -0.0882 0.3090 0.4379 0.103 Uiso 1 1 calc R U . . .
C13 C 0.2015(3) 0.0130(2) 0.22798(14) 0.0484(6) Uani 1 1 d . . . . .
H13A H 0.2777 -0.0361 0.2248 0.058 Uiso 1 1 calc R U . . .
H13B H 0.1740 0.0231 0.1770 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2757(3) 0.2261(2) 0.18609(16) 0.0604(7) Uani 1 1 d . . . . .
C15 C 0.2692(4) 0.2445(3) 0.09909(18) 0.0953(12) Uani 1 1 d . . . . .
H15A H 0.3014 0.3213 0.0707 0.114 Uiso 1 1 d R U . . .
H15B H 0.3210 0.1862 0.0752 0.114 Uiso 1 1 d R U . . .
H15C H 0.1809 0.2368 0.0952 0.114 Uiso 1 1 d R U . . .
C16 C 0.3196(3) 0.2978(2) 0.22816(18) 0.0689(8) Uani 1 1 d . . . . .
H16 H 0.3538 0.3731 0.2071 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3034(2) 0.2364(2) 0.30846(16) 0.0516(6) Uani 1 1 d . . . . .
C18 C 0.3382(3) 0.2747(3) 0.37856(19) 0.0738(9) Uani 1 1 d . . . . .
H18A H 0.3070 0.3527 0.3803 0.111 Uiso 1 1 calc R U . . .
H18B H 0.4306 0.2738 0.3721 0.111 Uiso 1 1 calc R U . . .
H18C H 0.2992 0.2220 0.4282 0.111 Uiso 1 1 calc R U . . .
C38 C 0.7430(3) 0.6123(2) 0.12871(14) 0.0502(6) Uani 1 1 d . . . . .
C39 C 0.8312(3) 0.5458(2) 0.08408(16) 0.0584(7) Uani 1 1 d . . . . .
H39 H 0.9190 0.5546 0.0819 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7942(3) 0.4666(3) 0.04246(18) 0.0692(8) Uani 1 1 d . . . . .
H41 H 0.8569 0.4245 0.0134 0.083 Uiso 1 1 calc R U . . .
C42 C 0.6672(4) 0.4508(3) 0.04416(19) 0.0749(9) Uani 1 1 d . . . . .
H42 H 0.6421 0.3964 0.0179 0.090 Uiso 1 1 calc R U . . .
C43 C 0.5760(3) 0.5168(3) 0.08552(17) 0.0746(9) Uani 1 1 d . . . . .
H43 H 0.4888 0.5083 0.0860 0.089 Uiso 1 1 calc R U . . .
C44 C 0.6133(3) 0.5957(3) 0.12636(16) 0.0649(7) Uani 1 1 d . . . . .
H44 H 0.5497 0.6394 0.1533 0.078 Uiso 1 1 calc R U . . .
C45 C 0.6940(2) 0.8188(2) 0.17666(16) 0.0551(6) Uani 1 1 d . . . . .
C47 C 0.6024(3) 0.9813(3) 0.0911(3) 0.0938(12) Uani 1 1 d . . . . .
H47 H 0.5915 1.0181 0.0397 0.113 Uiso 1 1 calc R U . . .
C48 C 0.6724(3) 0.8777(3) 0.1011(2) 0.0738(8) Uani 1 1 d . . . . .
H48 H 0.7062 0.8461 0.0557 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5498(3) 1.0289(3) 0.1568(3) 0.1065(15) Uani 1 1 d . . . . .
H49 H 0.5033 1.0983 0.1502 0.128 Uiso 1 1 calc R U . . .
C50 C 0.5658(4) 0.9738(3) 0.2323(3) 0.1035(14) Uani 1 1 d . . . . .
H50 H 0.5299 1.0055 0.2773 0.124 Uiso 1 1 calc R U . . .
C51 C 0.6365(3) 0.8697(2) 0.2415(2) 0.0718(8) Uani 1 1 d . . . . .
H51 H 0.6452 0.8330 0.2934 0.086 Uiso 1 1 calc R U . . .
C52 C 0.9873(3) 0.8379(2) 0.10282(15) 0.0550(6) Uani 1 1 d . . . . .
H52 H 0.9293 0.8956 0.0875 0.066 Uiso 1 1 calc R U . . .
C53 C 1.1193(3) 0.8605(3) 0.07393(18) 0.0674(8) Uani 1 1 d . . . . .
H53 H 1.1476 0.9325 0.0405 0.081 Uiso 1 1 calc R U . . .
C54 C 1.2081(3) 0.7769(3) 0.09464(19) 0.0718(9) Uani 1 1 d . . . . .
H54 H 1.2963 0.7917 0.0750 0.086 Uiso 1 1 calc R U . . .
C55 C 1.1649(3) 0.6713(3) 0.14479(18) 0.0671(8) Uani 1 1 d . . . . .
H55 H 1.2239 0.6138 0.1589 0.080 Uiso 1 1 calc R U . . .
C56 C 1.0328(3) 0.6508(2) 0.17437(16) 0.0568(6) Uani 1 1 d . . . . .
H56 H 1.0058 0.5797 0.2094 0.068 Uiso 1 1 calc R U . . .
C57 C 0.9381(2) 0.7321(2) 0.15401(14) 0.0486(6) Uani 1 1 d . . . . .
C58 C 0.7531(2) 0.6280(2) 0.28060(14) 0.0438(5) Uani 1 1 d . . . . .
C59 C 0.8057(3) 0.6702(2) 0.33704(15) 0.0595(7) Uani 1 1 d . . . . .
H59 H 0.8636 0.7331 0.3179 0.071 Uiso 1 1 calc R U . . .
C60 C 0.7762(3) 0.6233(2) 0.41942(16) 0.0629(7) Uani 1 1 d . . . . .
H60 H 0.8132 0.6554 0.4542 0.076 Uiso 1 1 calc R U . . .
C61 C 0.6926(3) 0.5298(2) 0.45014(15) 0.0580(7) Uani 1 1 d . . . . .
H61 H 0.6710 0.4983 0.5056 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6413(3) 0.4835(2) 0.39652(15) 0.0534(6) Uani 1 1 d . . . . .
H62 H 0.5852 0.4193 0.4162 0.064 Uiso 1 1 calc R U . . .
C63 C 0.6718(2) 0.5307(2) 0.31412(14) 0.0447(5) Uani 1 1 d . . . . .
H63 H 0.6366 0.4961 0.2797 0.054 Uiso 1 1 calc R U . . .
B1 B 0.7827(3) 0.6982(2) 0.18445(17) 0.0477(6) 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 N3 2.0792(18) . ?
Ni1 N5 2.1170(18) . ?
Ni1 N7 2.1310(18) . ?
Ni1 N1 2.1669(17) . ?
Ni1 Cl1 2.3499(6) 2_556 ?
Ni1 Cl1 2.4951(6) . ?
Cl1 Ni1 2.3498(6) 2_556 ?
N1 C13 1.467(3) . ?
N1 C1 1.469(3) . ?
N1 C7 1.479(3) . ?
N2 C2 1.350(3) . ?
N2 N3 1.365(3) . ?
N2 C1 1.455(3) . ?
N3 C5 1.344(3) . ?
N4 C8 1.355(3) . ?
N4 N5 1.373(2) . ?
N4 C7 1.445(3) . ?
N5 C11 1.336(3) . ?
N6 C14 1.350(3) . ?
N6 N7 1.381(2) . ?
N6 C13 1.452(3) . ?
N7 C17 1.327(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.371(4) . ?
C2 C3 1.504(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9601 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.490(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.364(4) . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C10 C11 1.407(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.492(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.371(4) . ?
C14 C15 1.488(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9601 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.496(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C38 C39 1.394(4) . ?
C38 C44 1.406(4) . ?
C38 B1 1.651(4) . ?
C39 C41 1.399(4) . ?
C39 H39 0.9300 . ?
C41 C42 1.357(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C51 1.389(4) . ?
C45 C48 1.402(4) . ?
C45 B1 1.658(4) . ?
C47 C49 1.366(6) . ?
C47 C48 1.391(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.370(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.400(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.391(4) . ?
C52 C57 1.399(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.375(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.403(4) . ?
C56 H56 0.9300 . ?
C57 B1 1.649(4) . ?
C58 C63 1.393(3) . ?
C58 C59 1.402(3) . ?
C58 B1 1.654(4) . ?
C59 C60 1.380(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.370(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.381(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N5 158.59(8) . . ?
N3 Ni1 N7 91.64(7) . . ?
N5 Ni1 N7 85.50(7) . . ?
N3 Ni1 N1 79.84(7) . . ?
N5 Ni1 N1 78.75(6) . . ?
N7 Ni1 N1 81.38(7) . . ?
N3 Ni1 Cl1 100.82(6) . 2_556 ?
N5 Ni1 Cl1 100.54(5) . 2_556 ?
N7 Ni1 Cl1 101.47(5) . 2_556 ?
N1 Ni1 Cl1 177.04(5) . 2_556 ?
N3 Ni1 Cl1 89.17(5) . . ?
N5 Ni1 Cl1 90.84(5) . . ?
N7 Ni1 Cl1 171.98(5) . . ?
N1 Ni1 Cl1 90.92(5) . . ?
Cl1 Ni1 Cl1 86.21(2) 2_556 . ?
Ni1 Cl1 Ni1 93.79(2) 2_556 . ?
C13 N1 C1 112.51(17) . . ?
C13 N1 C7 113.41(17) . . ?
C1 N1 C7 112.65(17) . . ?
C13 N1 Ni1 108.40(13) . . ?
C1 N1 Ni1 104.78(12) . . ?
C7 N1 Ni1 104.27(12) . . ?
C2 N2 N3 112.0(2) . . ?
C2 N2 C1 129.4(2) . . ?
N3 N2 C1 118.26(17) . . ?
C5 N3 N2 105.28(19) . . ?
C5 N3 Ni1 141.89(17) . . ?
N2 N3 Ni1 110.79(13) . . ?
C8 N4 N5 112.08(18) . . ?
C8 N4 C7 130.5(2) . . ?
N5 N4 C7 117.42(17) . . ?
C11 N5 N4 105.09(19) . . ?
C11 N5 Ni1 140.20(17) . . ?
N4 N5 Ni1 110.61(12) . . ?
C14 N6 N7 111.2(2) . . ?
C14 N6 C13 129.9(2) . . ?
N7 N6 C13 117.32(17) . . ?
C17 N7 N6 105.52(18) . . ?
C17 N7 Ni1 136.57(16) . . ?
N6 N7 Ni1 105.54(13) . . ?
N2 C1 N1 107.14(17) . . ?
N2 C1 H1A 110.3 . . ?
N1 C1 H1A 110.3 . . ?
N2 C1 H1B 110.3 . . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C4 105.9(2) . . ?
N2 C2 C3 122.3(3) . . ?
C4 C2 C3 131.8(2) . . ?
C2 C3 H3A 106.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 113.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 107.2(2) . . ?
C2 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
N3 C5 C4 109.7(2) . . ?
N3 C5 C6 121.5(2) . . ?
C4 C5 C6 128.8(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N1 107.02(17) . . ?
N4 C7 H7A 110.3 . . ?
N1 C7 H7A 110.3 . . ?
N4 C7 H7B 110.3 . . ?
N1 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
N4 C8 C10 105.8(2) . . ?
N4 C8 C9 122.3(2) . . ?
C10 C8 C9 131.9(2) . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 107.2(2) . . ?
C8 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
N5 C11 C10 109.8(2) . . ?
N5 C11 C12 121.9(2) . . ?
C10 C11 C12 128.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 N1 110.45(17) . . ?
N6 C13 H13A 109.6 . . ?
N1 C13 H13A 109.6 . . ?
N6 C13 H13B 109.6 . . ?
N1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N6 C14 C16 106.1(2) . . ?
N6 C14 C15 122.8(3) . . ?
C16 C14 C15 131.1(3) . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 107.1(2) . . ?
C14 C16 H16 126.5 . . ?
C17 C16 H16 126.5 . . ?
N7 C17 C16 110.0(2) . . ?
N7 C17 C18 121.5(2) . . ?
C16 C17 C18 128.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C38 C44 114.2(2) . . ?
C39 C38 B1 124.2(2) . . ?
C44 C38 B1 121.5(2) . . ?
C38 C39 C41 123.2(3) . . ?
C38 C39 H39 118.4 . . ?
C41 C39 H39 118.4 . . ?
C42 C41 C39 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C39 C41 H41 119.8 . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C38 122.8(3) . . ?
C43 C44 H44 118.6 . . ?
C38 C44 H44 118.6 . . ?
C51 C45 C48 114.8(3) . . ?
C51 C45 B1 124.5(2) . . ?
C48 C45 B1 120.8(2) . . ?
C49 C47 C48 120.0(4) . . ?
C49 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C45 122.9(3) . . ?
C47 C48 H48 118.6 . . ?
C45 C48 H48 118.6 . . ?
C47 C49 C50 119.6(4) . . ?
C47 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 119.8(4) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C45 C51 C50 122.9(3) . . ?
C45 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C53 C52 C57 122.8(3) . . ?
C53 C52 H52 118.6 . . ?
C57 C52 H52 118.6 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C57 123.3(3) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C52 C57 C56 114.5(2) . . ?
C52 C57 B1 124.3(2) . . ?
C56 C57 B1 121.0(2) . . ?
C63 C58 C59 114.3(2) . . ?
C63 C58 B1 125.7(2) . . ?
C59 C58 B1 120.0(2) . . ?
C60 C59 C58 123.5(2) . . ?
C60 C59 H59 118.2 . . ?
C58 C59 H59 118.2 . . ?
C61 C60 C59 120.2(2) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 118.2(2) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 120.9 . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C58 122.5(2) . . ?
C62 C63 H63 118.7 . . ?
C58 C63 H63 118.7 . . ?
C57 B1 C38 109.8(2) . . ?
C57 B1 C58 109.2(2) . . ?
C38 B1 C58 109.09(19) . . ?
C57 B1 C45 110.4(2) . . ?
C38 B1 C45 109.6(2) . . ?
C58 B1 C45 108.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 N3 C5 0.5(3) . . . . ?
C1 N2 N3 C5 174.49(19) . . . . ?
C2 N2 N3 Ni1 167.97(16) . . . . ?
C1 N2 N3 Ni1 -18.0(2) . . . . ?
C8 N4 N5 C11 0.7(3) . . . . ?
C7 N4 N5 C11 179.1(2) . . . . ?
C8 N4 N5 Ni1 -161.42(18) . . . . ?
C7 N4 N5 Ni1 17.0(2) . . . . ?
C14 N6 N7 C17 0.4(3) . . . . ?
C13 N6 N7 C17 167.8(2) . . . . ?
C14 N6 N7 Ni1 149.70(17) . . . . ?
C13 N6 N7 Ni1 -43.0(2) . . . . ?
C2 N2 C1 N1 -142.8(2) . . . . ?
N3 N2 C1 N1 44.4(3) . . . . ?
C13 N1 C1 N2 72.7(2) . . . . ?
C7 N1 C1 N2 -157.59(18) . . . . ?
Ni1 N1 C1 N2 -44.87(19) . . . . ?
N3 N2 C2 C4 -0.9(3) . . . . ?
C1 N2 C2 C4 -174.0(2) . . . . ?
N3 N2 C2 C3 179.6(3) . . . . ?
C1 N2 C2 C3 6.4(4) . . . . ?
N2 C2 C4 C5 0.9(3) . . . . ?
C3 C2 C4 C5 -179.6(3) . . . . ?
N2 N3 C5 C4 0.1(3) . . . . ?
Ni1 N3 C5 C4 -160.7(2) . . . . ?
N2 N3 C5 C6 -179.3(2) . . . . ?
Ni1 N3 C5 C6 19.8(4) . . . . ?
C2 C4 C5 N3 -0.6(3) . . . . ?
C2 C4 C5 C6 178.8(3) . . . . ?
C8 N4 C7 N1 132.2(3) . . . . ?
N5 N4 C7 N1 -46.0(3) . . . . ?
C13 N1 C7 N4 -69.1(2) . . . . ?
C1 N1 C7 N4 161.66(18) . . . . ?
Ni1 N1 C7 N4 48.61(18) . . . . ?
N5 N4 C8 C10 -1.0(3) . . . . ?
C7 N4 C8 C10 -179.2(3) . . . . ?
N5 N4 C8 C9 177.8(3) . . . . ?
C7 N4 C8 C9 -0.4(5) . . . . ?
N4 C8 C10 C11 0.9(3) . . . . ?
C9 C8 C10 C11 -177.7(3) . . . . ?
N4 N5 C11 C10 -0.1(3) . . . . ?
Ni1 N5 C11 C10 153.2(2) . . . . ?
N4 N5 C11 C12 -178.6(2) . . . . ?
Ni1 N5 C11 C12 -25.3(4) . . . . ?
C8 C10 C11 N5 -0.5(3) . . . . ?
C8 C10 C11 C12 177.9(3) . . . . ?
C14 N6 C13 N1 -148.3(2) . . . . ?
N7 N6 C13 N1 47.2(3) . . . . ?
C1 N1 C13 N6 -139.10(19) . . . . ?
C7 N1 C13 N6 91.6(2) . . . . ?
Ni1 N1 C13 N6 -23.7(2) . . . . ?
N7 N6 C14 C16 -0.9(3) . . . . ?
C13 N6 C14 C16 -166.1(3) . . . . ?
N7 N6 C14 C15 179.9(3) . . . . ?
C13 N6 C14 C15 14.7(5) . . . . ?
N6 C14 C16 C17 0.9(3) . . . . ?
C15 C14 C16 C17 -180.0(3) . . . . ?
N6 N7 C17 C16 0.2(3) . . . . ?
Ni1 N7 C17 C16 -134.1(2) . . . . ?
N6 N7 C17 C18 -179.4(2) . . . . ?
Ni1 N7 C17 C18 46.4(4) . . . . ?
C14 C16 C17 N7 -0.7(3) . . . . ?
C14 C16 C17 C18 178.8(3) . . . . ?
C44 C38 C39 C41 -1.9(4) . . . . ?
B1 C38 C39 C41 174.8(2) . . . . ?
C38 C39 C41 C42 -0.2(4) . . . . ?
C39 C41 C42 C43 2.0(5) . . . . ?
C41 C42 C43 C44 -1.7(5) . . . . ?
C42 C43 C44 C38 -0.5(5) . . . . ?
C39 C38 C44 C43 2.2(4) . . . . ?
B1 C38 C44 C43 -174.6(3) . . . . ?
C49 C47 C48 C45 -1.0(5) . . . . ?
C51 C45 C48 C47 2.1(4) . . . . ?
B1 C45 C48 C47 -177.8(3) . . . . ?
C48 C47 C49 C50 -0.3(6) . . . . ?
C47 C49 C50 C51 0.3(6) . . . . ?
C48 C45 C51 C50 -2.0(5) . . . . ?
B1 C45 C51 C50 177.8(3) . . . . ?
C49 C50 C51 C45 0.9(6) . . . . ?
C57 C52 C53 C54 0.6(4) . . . . ?
C52 C53 C54 C55 -0.6(4) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54 C55 C56 C57 1.8(4) . . . . ?
C53 C52 C57 C56 0.5(4) . . . . ?
C53 C52 C57 B1 -175.6(2) . . . . ?
C55 C56 C57 C52 -1.7(4) . . . . ?
C55 C56 C57 B1 174.5(2) . . . . ?
C63 C58 C59 C60 -2.6(4) . . . . ?
B1 C58 C59 C60 173.8(3) . . . . ?
C58 C59 C60 C61 0.8(5) . . . . ?
C59 C60 C61 C62 1.0(4) . . . . ?
C60 C61 C62 C63 -0.8(4) . . . . ?
C61 C62 C63 C58 -1.2(4) . . . . ?
C59 C58 C63 C62 2.8(4) . . . . ?
B1 C58 C63 C62 -173.3(2) . . . . ?
C52 C57 B1 C38 99.5(3) . . . . ?
C56 C57 B1 C38 -76.3(3) . . . . ?
C52 C57 B1 C58 -141.0(2) . . . . ?
C56 C57 B1 C58 43.3(3) . . . . ?
C52 C57 B1 C45 -21.4(3) . . . . ?
C56 C57 B1 C45 162.9(2) . . . . ?
C39 C38 B1 C57 20.8(3) . . . . ?
C44 C38 B1 C57 -162.7(2) . . . . ?
C39 C38 B1 C58 -98.8(3) . . . . ?
C44 C38 B1 C58 77.7(3) . . . . ?
C39 C38 B1 C45 142.2(2) . . . . ?
C44 C38 B1 C45 -41.4(3) . . . . ?
C63 C58 B1 C57 -138.9(2) . . . . ?
C59 C58 B1 C57 45.1(3) . . . . ?
C63 C58 B1 C38 -19.0(3) . . . . ?
C59 C58 B1 C38 165.1(2) . . . . ?
C63 C58 B1 C45 100.5(3) . . . . ?
C59 C58 B1 C45 -75.4(3) . . . . ?
C51 C45 B1 C57 -102.1(3) . . . . ?
C48 C45 B1 C57 77.7(3) . . . . ?
C51 C45 B1 C38 136.9(3) . . . . ?
C48 C45 B1 C38 -43.3(3) . . . . ?
C51 C45 B1 C58 17.7(3) . . . . ?
C48 C45 B1 C58 -162.5(2) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
