# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 2236902'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-05-02 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            'C56 H34 I8 N10 Ni3 O6'
_chemical_formula_weight         2134.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'

_cell_length_a                   16.0798(12)
_cell_length_b                   16.0798(12)
_cell_length_c                   22.355(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5005.7(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      42.23

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    30.474
_shelx_estimated_absorpt_T_min   0.115
_shelx_estimated_absorpt_T_max   0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3048
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33365
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         42.245
_diffrn_reflns_theta_full        42.245
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2316
_reflns_number_gt                2056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+110.2520P] 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_abs_structure_details 
;
 Flack x determined using 811 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.045(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2316
_refine_ls_number_parameters     351
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.079
_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 0.8353(16) 0.7738(13) 0.3477(9) 0.056(6) Uani 1 1 d G U . . .
C2 C 0.7789(13) 0.8120(15) 0.3290(8) 0.064(7) Uani 1 1 d G U . . .
C3 C 0.7985(15) 0.9017(16) 0.3494(9) 0.064(7) Uani 1 1 d G U . . .
H3 H 0.759887 0.927756 0.336695 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8746(16) 0.9532(13) 0.3885(9) 0.061(7) Uani 1 1 d G U . . .
C5 C 0.9310(13) 0.9150(15) 0.4072(8) 0.062(7) Uani 1 1 d G U . . .
H5 H 0.983021 0.950224 0.433868 0.075 Uiso 1 1 calc R U . . .
C6 C 0.9114(14) 0.8254(16) 0.3867(9) 0.061(6) Uani 1 1 d G U . . .
C7 C 1.048(2) 0.702(2) 0.4222(13) 0.058(6) Uani 1 1 d . U . . .
H7 H 1.099594 0.763545 0.439732 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0071(15) 0.6215(12) 0.4693(8) 0.051(6) Uani 1 1 d G U . . .
C9 C 0.9384(15) 0.5279(14) 0.4547(7) 0.059(6) Uani 1 1 d G U . . .
C10 C 0.9073(14) 0.4559(11) 0.4976(9) 0.062(7) Uani 1 1 d G U . . .
C11 C 0.9449(16) 0.4776(14) 0.5552(8) 0.071(7) Uani 1 1 d G U . . .
H11 H 0.923591 0.428393 0.584534 0.086 Uiso 1 1 calc R U . . .
C12 C 1.0135(16) 0.5713(16) 0.5698(7) 0.067(7) Uani 1 1 d G U . . .
C13 C 1.0446(14) 0.6432(11) 0.5269(9) 0.057(6) Uani 1 1 d G U . . .
H13 H 1.091557 0.707274 0.536892 0.069 Uiso 1 1 calc R U . . .
C14 C 0.789(3) 0.633(3) 0.4952(15) 0.080(8) Uani 1 1 d . U . . .
H14 H 0.851795 0.688236 0.495236 0.096 Uiso 1 1 calc R U . . .
C15 C 0.736(3) 0.620(3) 0.5443(16) 0.081(8) Uani 1 1 d . U . . .
H15 H 0.757579 0.660575 0.578266 0.097 Uiso 1 1 calc R U . . .
C16 C 0.650(3) 0.542(3) 0.5397(16) 0.083(8) Uani 1 1 d . U . . .
H16 H 0.606277 0.528242 0.571993 0.100 Uiso 1 1 calc R U . . .
C17 C 0.620(3) 0.484(3) 0.4936(15) 0.087(8) Uani 1 1 d . U . . .
H17 H 0.557458 0.428895 0.493792 0.105 Uiso 1 1 calc R U . . .
C18 C 0.678(3) 0.502(3) 0.4457(15) 0.078(7) Uani 1 1 d . U . . .
C19 C 0.650(3) 0.440(3) 0.3945(16) 0.085(7) Uani 1 1 d . U . . .
C20 C 0.568(3) 0.356(3) 0.3833(17) 0.099(9) Uani 1 1 d . U . . .
H20 H 0.518880 0.330247 0.412951 0.119 Uiso 1 1 calc R U . . .
C21 C 0.554(3) 0.309(3) 0.3317(17) 0.107(9) Uani 1 1 d . U . . .
H21 H 0.498786 0.246930 0.328329 0.128 Uiso 1 1 calc R U . . .
C22 C 0.610(3) 0.343(3) 0.2862(18) 0.105(9) Uani 1 1 d . U . . .
H22 H 0.594108 0.310931 0.248671 0.126 Uiso 1 1 calc R U . . .
C23 C 0.698(3) 0.430(3) 0.2948(17) 0.095(9) Uani 1 1 d . U . . .
H23 H 0.743048 0.456439 0.263085 0.114 Uiso 1 1 calc R U . . .
C24 C 0.873(3) 0.382(3) 0.2445(15) 0.084(8) Uani 1 1 d . U . . .
H24 H 0.858436 0.428266 0.228943 0.101 Uiso 1 1 calc R U . . .
C25 C 0.833(3) 0.299(3) 0.2202(16) 0.087(8) Uani 1 1 d . U . . .
H25 H 0.788861 0.285135 0.188405 0.104 Uiso 1 1 calc R U . . .
C26 C 0.851(3) 0.229(3) 0.2381(17) 0.100(9) Uani 1 1 d . U . . .
H26 H 0.820210 0.166687 0.220920 0.119 Uiso 1 1 calc R U . . .
C27 C 0.921(3) 0.256(3) 0.2850(16) 0.092(8) Uani 1 1 d . U . . .
H27 H 0.940041 0.211486 0.298592 0.111 Uiso 1 1 calc R U . . .
C28 C 0.962(3) 0.347(3) 0.3105(15) 0.088(8) Uani 1 1 d . U . . .
N1 N 0.9680(19) 0.711(2) 0.3992(10) 0.058(5) Uani 1 1 d . U . . .
N2 N 0.984(2) 0.800(2) 0.4066(11) 0.070(6) Uani 1 1 d . U . . .
N3 N 0.717(2) 0.477(2) 0.3487(12) 0.076(7) Uani 1 1 d . U . . .
N4 N 0.766(2) 0.578(2) 0.4462(12) 0.077(7) Uani 1 1 d . U . . .
N5 N 0.937(2) 0.410(2) 0.2917(12) 0.081(7) Uani 1 1 d . U . . .
O1 O 0.8987(15) 0.5109(14) 0.3995(8) 0.060(5) Uani 1 1 d . U . . .
O2 O 1.0854(14) 0.6705(14) 0.3741(8) 0.058(5) Uani 1 1 d . U . . .
O3 O 0.8105(14) 0.6874(15) 0.3298(8) 0.053(5) Uani 1 1 d . U . . .
Ni1 Ni 0.8495(4) 0.5995(4) 0.3671(2) 0.0598(15) Uani 1 1 d . U . . .
Ni2 Ni 1.000000 0.5436(5) 0.333333 0.063(2) Uani 1 2 d S T P . .
I1 I 0.8102(2) 0.31690(19) 0.47039(11) 0.1000(10) Uani 1 1 d . . . . .
I2 I 1.0673(3) 0.6076(2) 0.65696(12) 0.1199(13) Uani 1 1 d . . . . .
I3 I 0.6745(2) 0.7412(3) 0.26522(15) 0.1220(13) Uani 1 1 d . . . . .
I4 I 0.8996(2) 1.0865(2) 0.42528(12) 0.0986(10) 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 O3 1.30(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 I3 2.058(15) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 I4 2.138(16) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 N2 1.48(3) . ?
C7 O2 1.44(3) . ?
C7 N1 1.47(4) . ?
C7 C8 1.54(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 O1 1.35(2) . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 I1 2.077(15) . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 I2 2.092(14) . ?
C13 H13 0.9500 . ?
C14 N4 1.34(4) . ?
C14 C15 1.34(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.33(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.31(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.35(5) . ?
C17 H17 0.9500 . ?
C18 N4 1.32(4) . ?
C18 C19 1.44(5) . ?
C19 C20 1.36(5) . ?
C19 N3 1.39(4) . ?
C20 C21 1.33(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.29(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.42(5) . ?
C22 H22 0.9500 . ?
C23 N3 1.37(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.29(5) . ?
C24 N5 1.38(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.35(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.44(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(5) . ?
C27 H27 0.9500 . ?
C28 N5 1.33(4) . ?
C28 C28 1.47(8) 5_765 ?
N1 N2 1.32(3) . ?
N1 Ni1 1.99(3) . ?
N3 Ni1 2.09(3) . ?
N4 Ni1 2.15(3) . ?
N5 Ni2 2.09(3) . ?
O1 Ni2 2.06(2) . ?
O1 Ni1 2.07(2) . ?
O2 Ni2 2.02(2) . ?
O2 Ni1 2.041(19) 5_765 ?
O3 Ni1 1.99(2) . ?

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
O3 C1 C2 117.4(18) . . ?
O3 C1 C6 122.5(18) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 I3 120.0(13) . . ?
C1 C2 I3 119.7(13) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 I4 119.4(12) . . ?
C3 C4 I4 120.5(12) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 N2 112.6(19) . . ?
C1 C6 N2 127.1(19) . . ?
O2 C7 N1 108(2) . . ?
O2 C7 C8 108(2) . . ?
N1 C7 C8 107(2) . . ?
O2 C7 H7 111.2 . . ?
N1 C7 H7 111.2 . . ?
C8 C7 H7 111.2 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 121.7(18) . . ?
C13 C8 C7 118.2(18) . . ?
O1 C9 C10 121.7(16) . . ?
O1 C9 C8 118.2(16) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 I1 117.2(11) . . ?
C11 C10 I1 122.7(11) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 I2 119.0(12) . . ?
C11 C12 I2 121.0(11) . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
N4 C14 C15 128(4) . . ?
N4 C14 H14 116.1 . . ?
C15 C14 H14 116.1 . . ?
C16 C15 C14 112(4) . . ?
C16 C15 H15 124.1 . . ?
C14 C15 H15 124.1 . . ?
C17 C16 C15 125(4) . . ?
C17 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C16 C17 C18 120(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C17 120(4) . . ?
N4 C18 C19 118(3) . . ?
C17 C18 C19 123(4) . . ?
C20 C19 N3 117(4) . . ?
C20 C19 C18 130(4) . . ?
N3 C19 C18 113(3) . . ?
C21 C20 C19 122(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 124(4) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C23 117(4) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
N3 C23 C22 120(4) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 N5 124(4) . . ?
C25 C24 H24 117.9 . . ?
N5 C24 H24 117.9 . . ?
C24 C25 C26 122(5) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C27 116(4) . . ?
C25 C26 H26 122.2 . . ?
C27 C26 H26 122.2 . . ?
C28 C27 C26 120(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
N5 C28 C27 121(4) . . ?
N5 C28 C28 114(2) . 5_765 ?
C27 C28 C28 125(3) . 5_765 ?
N2 N1 C7 111(3) . . ?
N2 N1 Ni1 127(2) . . ?
C7 N1 Ni1 122(2) . . ?
N1 N2 C6 120(3) . . ?
C23 N3 C19 120(3) . . ?
C23 N3 Ni1 122(3) . . ?
C19 N3 Ni1 118(2) . . ?
C18 N4 C14 116(3) . . ?
C18 N4 Ni1 116(3) . . ?
C14 N4 Ni1 128(3) . . ?
C28 N5 C24 117(3) . . ?
C28 N5 Ni2 118(3) . . ?
C24 N5 Ni2 125(3) . . ?
C9 O1 Ni2 111.6(16) . . ?
C9 O1 Ni1 118.9(15) . . ?
Ni2 O1 Ni1 95.6(8) . . ?
C7 O2 Ni2 120.0(18) . . ?
C7 O2 Ni1 124.4(18) . 5_765 ?
Ni2 O2 Ni1 98.1(8) . 5_765 ?
C1 O3 Ni1 126.3(15) . . ?
N1 Ni1 O3 90.4(10) . . ?
N1 Ni1 O2 94.8(9) . 5_765 ?
O3 Ni1 O2 95.7(8) . 5_765 ?
N1 Ni1 O1 88.5(10) . . ?
O3 Ni1 O1 174.8(8) . . ?
O2 Ni1 O1 79.3(8) 5_765 . ?
N1 Ni1 N3 170.1(11) . . ?
O3 Ni1 N3 92.9(10) . . ?
O2 Ni1 N3 94.1(10) 5_765 . ?
O1 Ni1 N3 88.9(10) . . ?
N1 Ni1 N4 95.1(11) . . ?
O3 Ni1 N4 93.6(10) . . ?
O2 Ni1 N4 166.3(11) 5_765 . ?
O1 Ni1 N4 91.5(10) . . ?
N3 Ni1 N4 75.4(12) . . ?
O2 Ni2 O2 95.8(12) 5_765 . ?
O2 Ni2 O1 89.2(8) 5_765 5_765 ?
O2 Ni2 O1 80.0(8) . 5_765 ?
O2 Ni2 O1 80.0(8) 5_765 . ?
O2 Ni2 O1 89.2(8) . . ?
O1 Ni2 O1 163.9(12) 5_765 . ?
O2 Ni2 N5 168.3(12) 5_765 5_765 ?
O2 Ni2 N5 94.5(11) . 5_765 ?
O1 Ni2 N5 98.1(10) 5_765 5_765 ?
O1 Ni2 N5 94.6(10) . 5_765 ?
O2 Ni2 N5 94.5(11) 5_765 . ?
O2 Ni2 N5 168.3(12) . . ?
O1 Ni2 N5 94.6(10) 5_765 . ?
O1 Ni2 N5 98.1(10) . . ?
N5 Ni2 N5 75.9(19) 5_765 . ?

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
O3 C1 C2 C3 176(2) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O3 C1 C2 I3 -9.4(18) . . . . ?
C6 C1 C2 I3 174.3(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
I3 C2 C3 C4 -174.3(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 I4 -175.6(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
I4 C4 C5 C6 175.7(14) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 N2 174.6(19) . . . . ?
O3 C1 C6 C5 -176(2) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
O3 C1 C6 N2 10(2) . . . . ?
C2 C1 C6 N2 -174(2) . . . . ?
O2 C7 C8 C9 -55(3) . . . . ?
N1 C7 C8 C9 62(3) . . . . ?
O2 C7 C8 C13 121(2) . . . . ?
N1 C7 C8 C13 -123(2) . . . . ?
C13 C8 C9 O1 175(2) . . . . ?
C7 C8 C9 O1 -9(2) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 176(2) . . . . ?
O1 C9 C10 C11 -175(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O1 C9 C10 I1 8(2) . . . . ?
C8 C9 C10 I1 -176.7(15) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
I1 C10 C11 C12 176.5(16) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 I2 177.4(16) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
I2 C12 C13 C8 -177.4(16) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C7 C8 C13 C12 -176(2) . . . . ?
N4 C14 C15 C16 -2(6) . . . . ?
C14 C15 C16 C17 2(6) . . . . ?
C15 C16 C17 C18 -2(7) . . . . ?
C16 C17 C18 N4 1(6) . . . . ?
C16 C17 C18 C19 179(4) . . . . ?
N4 C18 C19 C20 176(4) . . . . ?
C17 C18 C19 C20 -1(7) . . . . ?
N4 C18 C19 N3 -8(5) . . . . ?
C17 C18 C19 N3 175(4) . . . . ?
N3 C19 C20 C21 3(7) . . . . ?
C18 C19 C20 C21 178(4) . . . . ?
C19 C20 C21 C22 -8(8) . . . . ?
C20 C21 C22 C23 8(7) . . . . ?
C21 C22 C23 N3 -3(6) . . . . ?
N5 C24 C25 C26 -2(6) . . . . ?
C24 C25 C26 C27 -2(6) . . . . ?
C25 C26 C27 C28 3(6) . . . . ?
C26 C27 C28 N5 0(6) . . . . ?
C26 C27 C28 C28 -176(4) . . . 5_765 ?
O2 C7 N1 N2 -122(3) . . . . ?
C8 C7 N1 N2 123(3) . . . . ?
O2 C7 N1 Ni1 62(3) . . . . ?
C8 C7 N1 Ni1 -53(3) . . . . ?
C7 N1 N2 C6 -180(2) . . . . ?
Ni1 N1 N2 C6 -4(4) . . . . ?
C5 C6 N2 N1 169(2) . . . . ?
C1 C6 N2 N1 -17(3) . . . . ?
C22 C23 N3 C19 -1(6) . . . . ?
C22 C23 N3 Ni1 174(3) . . . . ?
C20 C19 N3 C23 1(6) . . . . ?
C18 C19 N3 C23 -175(3) . . . . ?
C20 C19 N3 Ni1 -175(3) . . . . ?
C18 C19 N3 Ni1 9(4) . . . . ?
C17 C18 N4 C14 -1(5) . . . . ?
C19 C18 N4 C14 -179(3) . . . . ?
C17 C18 N4 Ni1 -179(3) . . . . ?
C19 C18 N4 Ni1 3(5) . . . . ?
C15 C14 N4 C18 1(6) . . . . ?
C15 C14 N4 Ni1 179(3) . . . . ?
C27 C28 N5 C24 -3(5) . . . . ?
C28 C28 N5 C24 173(4) 5_765 . . . ?
C27 C28 N5 Ni2 179(3) . . . . ?
C28 C28 N5 Ni2 -4(5) 5_765 . . . ?
C25 C24 N5 C28 4(6) . . . . ?
C25 C24 N5 Ni2 -178(3) . . . . ?
C10 C9 O1 Ni2 -122.3(14) . . . . ?
C8 C9 O1 Ni2 62.4(19) . . . . ?
C10 C9 O1 Ni1 127.8(13) . . . . ?
C8 C9 O1 Ni1 -47(2) . . . . ?
N1 C7 O2 Ni2 -61(3) . . . . ?
C8 C7 O2 Ni2 54(3) . . . . ?
N1 C7 O2 Ni1 65(3) . . . 5_765 ?
C8 C7 O2 Ni1 -179.2(15) . . . 5_765 ?
C2 C1 O3 Ni1 -160.1(12) . . . . ?
C6 C1 O3 Ni1 16(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13 I1 0.95 3.15 3.824(18) 129.8 6_656 yes
C13 H13 I4 0.95 3.25 3.976(18) 135.2 6_556 yes
C23 H23 O2 0.95 2.57 3.11(5) 116.2 5_765 yes
C23 H23 I1 0.95 3.13 3.71(4) 120.9 2_654 yes
C24 H24 O2 0.95 2.63 3.17(4) 116.6 5_765 yes
C27 H27 I4 0.95 3.08 3.69(4) 124.2 5_755 yes

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted weakly at higher angles and hence
a cutoff of 1.15 Angstrom was applied during integration. 
;
_vrf_PLAT090_shelx               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       3.81 Note  
RESPONSE: The quality of the data is poor, due to weak diffraction at
higher angles and a cutoff of 1.15 Angstrom was applied during 
integration. 
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04556 Ang.  
RESPONSE: The quality of the data is poor, due to weak diffraction at
higher angles.
;
# end Validation Reply Form
