# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_complex-7
_database_code_depnum_ccdc_archive 'CCDC 2238074'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H66 N10 Ni2 O4'
_chemical_formula_weight         868.44

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.1830(7)
_cell_length_b                   10.8572(5)
_cell_length_c                   15.1649(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.574(2)
_cell_angle_gamma                90
_cell_volume                     2156.29(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1750
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.924
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4829
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4829
_reflns_number_gt                4113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+0.4035P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4829
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Ni Ni 0.56464(2) 0.87179(2) 0.53878(2) 0.01639(9) Uani 1 1 d . . . . .
O1 O 0.42953(11) 0.80500(13) 0.52958(10) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.43057(14) 0.91228(19) 0.23931(11) 0.0410(5) Uani 1 1 d . . . . .
N1 N 0.63458(13) 0.81435(16) 0.67834(12) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.69376(14) 0.96851(18) 0.53653(13) 0.0196(4) Uani 1 1 d . . . . .
H2A H 0.6664(18) 1.040(2) 0.5326(16) 0.022(6) Uiso 1 1 d . . . . .
N3 N 0.60229(13) 0.70494(16) 0.47354(12) 0.0204(4) Uani 1 1 d . . . . .
N4 N 0.17443(16) 0.60333(19) 0.60919(14) 0.0327(5) Uani 1 1 d . . . . .
N5 N 0.47948(13) 0.95331(16) 0.40511(12) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.40781(16) 0.74364(18) 0.59304(15) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.30602(17) 0.7052(2) 0.57024(15) 0.0219(5) Uani 1 1 d . . . . .
H2 H 0.2564 0.7254 0.5091 0.026 Uiso 1 1 calc R U . . .
C3 C 0.27446(17) 0.6386(2) 0.63337(16) 0.0240(5) Uani 1 1 d . . . . .
C4 C 0.35045(18) 0.6067(2) 0.72313(16) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.3329 0.5581 0.7667 0.030 Uiso 1 1 calc R U . . .
C5 C 0.44871(18) 0.64553(19) 0.74717(15) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.4975 0.6250 0.8087 0.028 Uiso 1 1 calc R U . . .
C6 C 0.48166(16) 0.71472(19) 0.68525(15) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.58538(17) 0.75682(19) 0.72189(15) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.6233 0.7400 0.7875 0.025 Uiso 1 1 calc R U . . .
C8 C 0.74180(17) 0.8434(2) 0.73750(16) 0.0265(5) Uani 1 1 d . . . . .
H8A H 0.7860 0.7788 0.7277 0.032 Uiso 1 1 calc R U . . .
H8B H 0.7509 0.8413 0.8056 0.032 Uiso 1 1 calc R U . . .
C9 C 0.77698(16) 0.9683(2) 0.71608(15) 0.0242(5) Uani 1 1 d . . . . .
H9A H 0.7266 1.0315 0.7159 0.029 Uiso 1 1 calc R U . . .
H9B H 0.8429 0.9893 0.7680 0.029 Uiso 1 1 calc R U . . .
C10 C 0.79007(16) 0.9736(2) 0.62178(15) 0.0261(5) Uani 1 1 d . . . . .
H10A H 0.8263 1.0507 0.6195 0.031 Uiso 1 1 calc R U . . .
H10B H 0.8339 0.9039 0.6190 0.031 Uiso 1 1 calc R U . . .
C11 C 0.71815(17) 0.9487(2) 0.45101(15) 0.0228(5) Uani 1 1 d . . . . .
H11A H 0.7776 1.0003 0.4563 0.027 Uiso 1 1 calc R U . . .
H11B H 0.6594 0.9758 0.3937 0.027 Uiso 1 1 calc R U . . .
C12 C 0.74207(17) 0.8151(2) 0.43827(17) 0.0261(5) Uani 1 1 d . . . . .
H12A H 0.7908 0.7834 0.5002 0.031 Uiso 1 1 calc R U . . .
H12B H 0.7761 0.8115 0.3923 0.031 Uiso 1 1 calc R U . . .
C13 C 0.64906(17) 0.7309(2) 0.40299(15) 0.0237(5) Uani 1 1 d . . . . .
H13A H 0.5966 0.7688 0.3458 0.028 Uiso 1 1 calc R U . . .
H13B H 0.6692 0.6517 0.3830 0.028 Uiso 1 1 calc R U . . .
C14 C 0.50664(18) 0.6364(2) 0.42130(17) 0.0271(5) Uani 1 1 d . . . . .
H14A H 0.4592 0.6893 0.3717 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4754 0.6115 0.4660 0.041 Uiso 1 1 calc R U . . .
H14C H 0.5221 0.5630 0.3917 0.041 Uiso 1 1 calc R U . . .
C15 C 0.67049(19) 0.6205(2) 0.54748(16) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.6377 0.5969 0.5913 0.044 Uiso 1 1 calc R U . . .
H15B H 0.7352 0.6622 0.5832 0.044 Uiso 1 1 calc R U . . .
H15C H 0.6835 0.5467 0.5167 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1396(2) 0.5542(2) 0.68148(18) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.0660 0.5728 0.6621 0.040 Uiso 1 1 calc R U . . .
H16B H 0.1767 0.5966 0.7429 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1553(2) 0.4164(2) 0.69639(19) 0.0384(6) Uani 1 1 d . . . . .
H17A H 0.1222 0.3739 0.6352 0.058 Uiso 1 1 calc R U . . .
H17B H 0.1255 0.3882 0.7414 0.058 Uiso 1 1 calc R U . . .
H17C H 0.2286 0.3980 0.7222 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0932(2) 0.6513(3) 0.5232(2) 0.0487(8) Uani 1 1 d . . . . .
H18A H 0.0339 0.5950 0.5047 0.058 Uiso 1 1 calc R U . . .
H18B H 0.1178 0.6528 0.4703 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0590(2) 0.7804(4) 0.5370(3) 0.0734(12) Uani 1 1 d . . . . .
H19A H 0.0339 0.7794 0.5888 0.110 Uiso 1 1 calc R U . . .
H19B H 0.0042 0.8075 0.4778 0.110 Uiso 1 1 calc R U . . .
H19C H 0.1169 0.8372 0.5532 0.110 Uiso 1 1 calc R U . . .
C20 C 0.45553(16) 0.9326(2) 0.32297(16) 0.0222(5) 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
Ni O1 2.0030(14) . ?
Ni N1 2.0593(17) . ?
Ni N5 2.1145(17) . ?
Ni N2 2.1226(18) . ?
Ni N3 2.2251(18) . ?
Ni N5 2.2650(18) 3_676 ?
O1 C1 1.301(2) . ?
O2 C20 1.199(3) . ?
N1 C7 1.291(3) . ?
N1 C8 1.473(3) . ?
N2 C10 1.478(3) . ?
N2 C11 1.481(3) . ?
N2 H2A 0.86(3) . ?
N3 C14 1.482(3) . ?
N3 C15 1.483(3) . ?
N3 C13 1.486(3) . ?
N4 C3 1.376(3) . ?
N4 C18 1.465(3) . ?
N4 C16 1.465(3) . ?
N5 C20 1.180(3) . ?
N5 Ni 2.2649(18) 3_676 ?
C1 C2 1.412(3) . ?
C1 C6 1.424(3) . ?
C2 C3 1.403(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C4 C5 1.365(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.433(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.522(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.519(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni N1 91.86(6) . . ?
O1 Ni N5 84.58(6) . . ?
N1 Ni N5 169.91(7) . . ?
O1 Ni N2 170.47(7) . . ?
N1 Ni N2 95.05(7) . . ?
N5 Ni N2 87.50(7) . . ?
O1 Ni N3 93.48(6) . . ?
N1 Ni N3 96.16(7) . . ?
N5 Ni N3 93.49(7) . . ?
N2 Ni N3 92.29(7) . . ?
O1 Ni N5 86.26(6) . 3_676 ?
N1 Ni N5 87.78(7) . 3_676 ?
N5 Ni N5 82.57(7) . 3_676 ?
N2 Ni N5 87.46(7) . 3_676 ?
N3 Ni N5 176.06(6) . 3_676 ?
C1 O1 Ni 128.73(13) . . ?
C7 N1 C8 115.25(18) . . ?
C7 N1 Ni 122.04(15) . . ?
C8 N1 Ni 122.58(14) . . ?
C10 N2 C11 108.86(17) . . ?
C10 N2 Ni 121.18(14) . . ?
C11 N2 Ni 115.80(13) . . ?
C10 N2 H2A 105.6(16) . . ?
C11 N2 H2A 108.8(15) . . ?
Ni N2 H2A 94.5(16) . . ?
C14 N3 C15 106.93(17) . . ?
C14 N3 C13 106.28(16) . . ?
C15 N3 C13 108.64(17) . . ?
C14 N3 Ni 108.66(13) . . ?
C15 N3 Ni 111.42(13) . . ?
C13 N3 Ni 114.53(13) . . ?
C3 N4 C18 121.1(2) . . ?
C3 N4 C16 120.8(2) . . ?
C18 N4 C16 114.8(2) . . ?
C20 N5 Ni 139.39(16) . . ?
C20 N5 Ni 123.17(15) . 3_676 ?
Ni N5 Ni 97.43(7) . 3_676 ?
O1 C1 C2 118.71(19) . . ?
O1 C1 C6 123.08(19) . . ?
C2 C1 C6 118.21(19) . . ?
C3 C2 C1 123.3(2) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
N4 C3 C2 121.9(2) . . ?
N4 C3 C4 120.9(2) . . ?
C2 C3 C4 117.2(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 123.4(2) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C7 117.61(19) . . ?
C1 C6 C7 124.68(19) . . ?
N1 C7 C6 129.2(2) . . ?
N1 C7 H7 115.4 . . ?
C6 C7 H7 115.4 . . ?
N1 C8 C9 114.04(18) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 113.88(19) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C9 114.71(18) . . ?
N2 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 112.88(18) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 114.34(19) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N3 C13 C12 115.26(18) . . ?
N3 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 113.4(2) . . ?
N4 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N4 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 112.9(3) . . ?
N4 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N4 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 O2 179.5(3) . . ?

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Complex-8
_database_code_depnum_ccdc_archive 'CCDC 2238077'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H52 N8 Ni2 O4'
_chemical_formula_weight         826.31

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

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

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

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

_cell_length_a                   9.2184(7)
_cell_length_b                   18.3850(12)
_cell_length_c                   11.5306(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.090(3)
_cell_angle_gamma                90
_cell_volume                     1943.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    436
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20183
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5231
_reflns_number_gt                3912
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.1215P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5231
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Ni Ni 0.46736(3) 0.51719(2) 0.63494(2) 0.02026(9) Uani 1 1 d . . . . .
O1 O 0.61089(19) 0.59832(9) 0.62616(13) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.1918(2) 0.61754(10) 0.36089(15) 0.0369(4) Uani 1 1 d . . . . .
N1 N 0.5819(2) 0.48362(10) 0.78797(15) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.3244(2) 0.42707(11) 0.61819(18) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.357(3) 0.4117(14) 0.560(2) 0.032(8) Uiso 1 1 d . . . . .
N3 N 0.3110(2) 0.58578(11) 0.71681(16) 0.0288(5) Uani 1 1 d . . . . .
N4 N 0.3834(2) 0.54929(11) 0.46508(15) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.7127(3) 0.62145(12) 0.70290(19) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.7873(3) 0.68713(13) 0.6759(2) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.7630 0.7098 0.6024 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8909(3) 0.71715(13) 0.7526(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.9363 0.7610 0.7320 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9340(3) 0.68537(13) 0.8628(2) 0.0263(5) Uani 1 1 d . . . . .
C5 C 1.0428(3) 0.71839(14) 0.9420(2) 0.0327(6) Uani 1 1 d . . . . .
H5 H 1.0855 0.7630 0.9217 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0867(3) 0.68699(15) 1.0469(2) 0.0357(6) Uani 1 1 d . . . . .
H6 H 1.1602 0.7094 1.0989 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0238(3) 0.62196(15) 1.0776(2) 0.0333(6) Uani 1 1 d . . . . .
H7 H 1.0543 0.6002 1.1508 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9175(3) 0.58883(14) 1.0026(2) 0.0295(6) Uani 1 1 d . . . . .
H8 H 0.8759 0.5445 1.0257 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8682(3) 0.61883(12) 0.89223(19) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.7549(3) 0.58626(12) 0.81028(18) 0.0215(5) Uani 1 1 d . . . . .
C11 C 0.6931(3) 0.51787(13) 0.83984(18) 0.0228(5) Uani 1 1 d . . . . .
H11 H 0.7406 0.4945 0.9069 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5449(3) 0.41514(13) 0.84552(18) 0.0259(5) Uani 1 1 d . . . . .
H12A H 0.4704 0.4259 0.8989 0.031 Uiso 1 1 calc R U . . .
H12B H 0.6332 0.3974 0.8937 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4882(3) 0.35476(13) 0.7640(2) 0.0280(5) Uani 1 1 d . . . . .
H13A H 0.5558 0.3487 0.7035 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4890 0.3088 0.8089 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3362(3) 0.36702(14) 0.7045(2) 0.0330(6) Uani 1 1 d . . . . .
H14A H 0.3020 0.3215 0.6646 0.040 Uiso 1 1 calc R U . . .
H14B H 0.2702 0.3775 0.7648 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1678(3) 0.44390(16) 0.5860(2) 0.0335(6) Uani 1 1 d . . . . .
H15A H 0.1114 0.3980 0.5811 0.040 Uiso 1 1 calc R U . . .
H15B H 0.1559 0.4669 0.5079 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1062(3) 0.49433(17) 0.6729(2) 0.0412(7) Uani 1 1 d . . . . .
H16A H -0.0016 0.4935 0.6584 0.049 Uiso 1 1 calc R U . . .
H16B H 0.1332 0.4750 0.7524 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1566(3) 0.57240(16) 0.6695(2) 0.0364(7) Uani 1 1 d . . . . .
H17A H 0.1432 0.5893 0.5875 0.044 Uiso 1 1 calc R U . . .
H17B H 0.0927 0.6025 0.7141 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3253(3) 0.57536(16) 0.8441(2) 0.0382(7) Uani 1 1 d . . . . .
H18A H 0.4234 0.5897 0.8772 0.057 Uiso 1 1 calc R U . . .
H18B H 0.3090 0.5240 0.8618 0.057 Uiso 1 1 calc R U . . .
H18C H 0.2528 0.6054 0.8781 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3429(4) 0.66357(14) 0.6966(2) 0.0428(7) Uani 1 1 d . . . . .
H19A H 0.2731 0.6940 0.7330 0.064 Uiso 1 1 calc R U . . .
H19B H 0.3344 0.6732 0.6125 0.064 Uiso 1 1 calc R U . . .
H19C H 0.4422 0.6749 0.7308 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2881(3) 0.58305(13) 0.41416(19) 0.0235(5) 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
Ni O1 2.0036(17) . ?
Ni N1 2.0529(18) . ?
Ni N4 2.1122(18) . ?
Ni N2 2.113(2) . ?
Ni N3 2.202(2) . ?
Ni N4 2.2477(19) 3_666 ?
O1 C1 1.291(3) . ?
O2 C20 1.205(3) . ?
N1 C11 1.294(3) . ?
N1 C12 1.480(3) . ?
N2 C14 1.483(3) . ?
N2 C15 1.485(3) . ?
N2 H2A 0.82(3) . ?
N3 C18 1.473(3) . ?
N3 C19 1.483(3) . ?
N3 C17 1.490(3) . ?
N4 C20 1.180(3) . ?
N4 Ni 2.2477(19) 3_666 ?
C1 C10 1.415(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.348(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 C9 1.423(3) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(3) . ?
C10 C11 1.436(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.511(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.511(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni N1 89.14(7) . . ?
O1 Ni N4 85.64(7) . . ?
N1 Ni N4 170.21(8) . . ?
O1 Ni N2 171.08(7) . . ?
N1 Ni N2 95.84(8) . . ?
N4 Ni N2 88.33(8) . . ?
O1 Ni N3 93.50(8) . . ?
N1 Ni N3 95.98(7) . . ?
N4 Ni N3 92.61(7) . . ?
N2 Ni N3 93.33(9) . . ?
O1 Ni N4 86.31(7) . 3_666 ?
N1 Ni N4 89.46(7) . 3_666 ?
N4 Ni N4 81.95(8) . 3_666 ?
N2 Ni N4 86.35(8) . 3_666 ?
N3 Ni N4 174.56(7) . 3_666 ?
C1 O1 Ni 130.26(14) . . ?
C11 N1 C12 114.56(19) . . ?
C11 N1 Ni 124.12(15) . . ?
C12 N1 Ni 121.28(14) . . ?
C14 N2 C15 108.86(19) . . ?
C14 N2 Ni 121.46(15) . . ?
C15 N2 Ni 116.10(16) . . ?
C14 N2 H2A 106.9(19) . . ?
C15 N2 H2A 107.3(19) . . ?
Ni N2 H2A 93.8(19) . . ?
C18 N3 C19 106.5(2) . . ?
C18 N3 C17 108.9(2) . . ?
C19 N3 C17 107.4(2) . . ?
C18 N3 Ni 111.09(15) . . ?
C19 N3 Ni 109.59(16) . . ?
C17 N3 Ni 113.07(15) . . ?
C20 N4 Ni 142.02(17) . . ?
C20 N4 Ni 119.65(16) . 3_666 ?
Ni N4 Ni 98.05(8) . 3_666 ?
O1 C1 C10 124.2(2) . . ?
O1 C1 C2 117.2(2) . . ?
C10 C1 C2 118.6(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 C9 118.9(2) . . ?
C5 C4 C9 120.3(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 116.4(2) . . ?
C8 C9 C10 124.1(2) . . ?
C4 C9 C10 119.5(2) . . ?
C1 C10 C11 121.9(2) . . ?
C1 C10 C9 119.4(2) . . ?
C11 C10 C9 118.7(2) . . ?
N1 C11 C10 129.1(2) . . ?
N1 C11 H11 115.4 . . ?
C10 C11 H11 115.4 . . ?
N1 C12 C13 115.29(18) . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 114.6(2) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N2 C14 C13 114.5(2) . . ?
N2 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N2 C15 C16 112.6(2) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 115.1(2) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C16 115.6(2) . . ?
N3 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
N3 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 O2 179.1(3) . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex-5
_database_code_depnum_ccdc_archive 'CCDC 2238076'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 N10 Ni2 O8'
_chemical_formula_weight         816.21

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

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

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

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

_cell_length_a                   11.489(4)
_cell_length_b                   14.894(5)
_cell_length_c                   10.892(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.741(11)
_cell_angle_gamma                90
_cell_volume                     1764.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.132
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18536
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         28.122
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4254
_reflns_number_gt                3282
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.0513P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4254
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Ni Ni 0.64007(3) 0.51464(2) 0.48962(3) 0.01614(9) Uani 1 1 d . . . . .
O1 O 0.68880(14) 0.55116(10) 0.67721(15) 0.0203(3) Uani 1 1 d . . . . .
O2 O 0.95674(17) 0.40601(13) 1.22653(16) 0.0381(5) Uani 1 1 d . . . . .
O3 O 1.00994(17) 0.30244(11) 1.11530(16) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.43083(18) 0.74650(11) 0.45471(18) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.77692(17) 0.41735(12) 0.53632(17) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.56734(19) 0.47976(13) 0.29262(18) 0.0189(4) Uani 1 1 d . . . . .
H2A H 0.504(2) 0.4540(17) 0.301(3) 0.030(8) Uiso 1 1 d . . . . .
N3 N 0.74502(18) 0.62642(13) 0.44387(18) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.48138(17) 0.59127(13) 0.46949(17) 0.0184(4) Uani 1 1 d . . . . .
N5 N 0.95656(18) 0.37361(14) 1.12237(19) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.7568(2) 0.50993(15) 0.7773(2) 0.0175(5) Uani 1 1 d . . . . .
C2 C 0.7674(2) 0.54478(16) 0.9027(2) 0.0207(5) Uani 1 1 d . . . . .
H2 H 0.7279 0.5998 0.9090 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8327(2) 0.50107(16) 1.0136(2) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.8384 0.5255 1.0959 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8911(2) 0.42008(16) 1.0052(2) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.8882(2) 0.38586(15) 0.8868(2) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.9308 0.3317 0.8833 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8239(2) 0.42942(15) 0.7724(2) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.8293(2) 0.39005(15) 0.6521(2) 0.0191(5) Uani 1 1 d . . . . .
H7 H 0.8780 0.3374 0.6607 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8032(2) 0.36317(16) 0.4344(2) 0.0253(5) Uani 1 1 d . . . . .
H8A H 0.8466 0.3077 0.4744 0.030 Uiso 1 1 calc R U . . .
H8B H 0.8593 0.3976 0.3996 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6904(2) 0.33719(16) 0.3229(2) 0.0255(5) Uani 1 1 d . . . . .
H9A H 0.6290 0.3108 0.3587 0.031 Uiso 1 1 calc R U . . .
H9B H 0.7138 0.2901 0.2710 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6306(2) 0.41407(16) 0.2337(2) 0.0257(5) Uani 1 1 d . . . . .
H10A H 0.6945 0.4459 0.2074 0.031 Uiso 1 1 calc R U . . .
H10B H 0.5703 0.3891 0.1544 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5228(2) 0.55663(16) 0.2026(2) 0.0221(5) Uani 1 1 d . . . . .
H11A H 0.4585 0.5890 0.2275 0.027 Uiso 1 1 calc R U . . .
H11B H 0.4846 0.5332 0.1137 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6234(2) 0.62219(16) 0.2022(2) 0.0249(5) Uani 1 1 d . . . . .
H12A H 0.5905 0.6640 0.1285 0.030 Uiso 1 1 calc R U . . .
H12B H 0.6914 0.5882 0.1869 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6754(2) 0.67710(16) 0.3247(2) 0.0242(5) Uani 1 1 d . . . . .
H13A H 0.7306 0.7234 0.3085 0.029 Uiso 1 1 calc R U . . .
H13B H 0.6066 0.7088 0.3421 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7784(2) 0.69241(16) 0.5511(2) 0.0262(6) Uani 1 1 d . . . . .
H14A H 0.8332 0.6641 0.6296 0.039 Uiso 1 1 calc R U . . .
H14B H 0.7037 0.7132 0.5674 0.039 Uiso 1 1 calc R U . . .
H14C H 0.8202 0.7436 0.5273 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8611(2) 0.59323(17) 0.4282(2) 0.0278(6) Uani 1 1 d . . . . .
H15A H 0.9073 0.6439 0.4097 0.042 Uiso 1 1 calc R U . . .
H15B H 0.8422 0.5503 0.3563 0.042 Uiso 1 1 calc R U . . .
H15C H 0.9105 0.5635 0.5083 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4573(2) 0.66832(17) 0.4623(2) 0.0213(5) 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
Ni O1 2.0122(17) . ?
Ni N1 2.0776(19) . ?
Ni N4 2.1018(19) . ?
Ni N2 2.102(2) . ?
Ni N3 2.205(2) . ?
Ni N4 2.2434(19) 3_666 ?
O1 C1 1.276(3) . ?
O2 N5 1.232(3) . ?
O3 N5 1.239(3) . ?
O4 C16 1.199(3) . ?
N1 C7 1.277(3) . ?
N1 C8 1.480(3) . ?
N2 C10 1.483(3) . ?
N2 C11 1.487(3) . ?
N2 H2A 0.85(3) . ?
N3 C14 1.479(3) . ?
N3 C15 1.482(3) . ?
N3 C13 1.492(3) . ?
N4 C16 1.177(3) . ?
N4 Ni 2.2433(19) 3_666 ?
N5 C4 1.434(3) . ?
C1 C2 1.429(3) . ?
C1 C6 1.436(3) . ?
C2 C3 1.365(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni N1 89.89(7) . . ?
O1 Ni N4 84.73(7) . . ?
N1 Ni N4 165.26(7) . . ?
O1 Ni N2 173.13(7) . . ?
N1 Ni N2 95.67(7) . . ?
N4 Ni N2 88.90(7) . . ?
O1 Ni N3 91.80(7) . . ?
N1 Ni N3 98.99(8) . . ?
N4 Ni N3 94.90(8) . . ?
N2 Ni N3 91.31(8) . . ?
O1 Ni N4 88.65(7) . 3_666 ?
N1 Ni N4 86.04(8) . 3_666 ?
N4 Ni N4 80.13(8) . 3_666 ?
N2 Ni N4 87.72(7) . 3_666 ?
N3 Ni N4 174.95(7) . 3_666 ?
C1 O1 Ni 129.17(15) . . ?
C7 N1 C8 114.96(19) . . ?
C7 N1 Ni 122.94(15) . . ?
C8 N1 Ni 121.15(14) . . ?
C10 N2 C11 109.60(18) . . ?
C10 N2 Ni 121.03(15) . . ?
C11 N2 Ni 114.98(14) . . ?
C10 N2 H2A 107.8(17) . . ?
C11 N2 H2A 107.2(18) . . ?
Ni N2 H2A 94.0(18) . . ?
C14 N3 C15 107.33(19) . . ?
C14 N3 C13 106.31(18) . . ?
C15 N3 C13 108.63(18) . . ?
C14 N3 Ni 110.18(14) . . ?
C15 N3 Ni 110.59(14) . . ?
C13 N3 Ni 113.53(14) . . ?
C16 N4 Ni 135.54(17) . . ?
C16 N4 Ni 123.42(17) . 3_666 ?
Ni N4 Ni 99.87(8) . 3_666 ?
O2 N5 O3 122.5(2) . . ?
O2 N5 C4 118.4(2) . . ?
O3 N5 C4 119.09(19) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 124.0(2) . . ?
C2 C1 C6 117.2(2) . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 N5 120.2(2) . . ?
C3 C4 N5 118.9(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.1(2) . . ?
C1 C6 C7 123.3(2) . . ?
N1 C7 C6 128.2(2) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N1 C8 C9 114.4(2) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 114.6(2) . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 C9 113.91(19) . . ?
N2 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C12 113.42(19) . . ?
N2 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 115.57(19) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
N3 C13 C12 116.27(19) . . ?
N3 C13 H13A 108.2 . . ?
C12 C13 H13A 108.2 . . ?
N3 C13 H13B 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 O4 178.9(3) . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.074

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2238075'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 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            'C36 H56 N8 Ni2 O6'
_chemical_formula_weight         814.30

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                   11.0841(5)
_cell_length_b                   14.7030(7)
_cell_length_c                   11.4961(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.432(2)
_cell_angle_gamma                90
_cell_volume                     1865.10(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    498
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      25.12

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.066
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18195
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.242
_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             3821
_reflns_number_gt                2669
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0330P)²+0.5538P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3821
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Ni Ni 0.88458(3) 0.45886(2) 0.56047(3) 0.01558(12) Uani 1 1 d . . . . .
O1 O 0.79889(16) 0.47055(12) 0.40081(16) 0.0193(4) Uani 1 1 d . . . . .
O2 O 0.70383(18) 0.52717(14) 0.19937(17) 0.0288(5) Uani 1 1 d . . . . .
O3 O 0.8686(2) 0.73833(14) 0.5013(2) 0.0394(6) Uani 1 1 d . . . . .
N1 N 0.8235(2) 0.32645(15) 0.56970(19) 0.0172(5) Uani 1 1 d . . . . .
N2 N 1.0001(2) 0.45706(16) 0.7168(2) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.7297(2) 0.51919(15) 0.6448(2) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.9554(2) 0.58978(15) 0.5246(2) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.7214(2) 0.41613(19) 0.3459(2) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.6650(2) 0.4436(2) 0.2342(3) 0.0208(7) Uani 1 1 d . . . . .
C3 C 0.5810(3) 0.3894(2) 0.1713(3) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.545348 0.409893 0.097578 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5468(3) 0.3043(2) 0.2137(3) 0.0227(7) Uani 1 1 d . . . . .
C5 C 0.6005(2) 0.2765(2) 0.3198(3) 0.0225(7) Uani 1 1 d . . . . .
H5 H 0.578527 0.219178 0.349569 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6882(2) 0.33015(19) 0.3873(2) 0.0176(6) Uani 1 1 d . . . . .
C7 C 0.6506(3) 0.5616(2) 0.0914(3) 0.0376(9) Uani 1 1 d . . . . .
H7A H 0.666993 0.519836 0.028363 0.056 Uiso 1 1 calc R U . . .
H7B H 0.685116 0.621422 0.076875 0.056 Uiso 1 1 calc R U . . .
H7C H 0.562848 0.567327 0.094336 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4541(3) 0.2461(2) 0.1420(3) 0.0332(8) Uani 1 1 d . . . . .
H8A H 0.488010 0.225632 0.070747 0.050 Uiso 1 1 calc R U . . .
H8B H 0.380771 0.281955 0.120915 0.050 Uiso 1 1 calc R U . . .
H8C H 0.433748 0.193087 0.187997 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7462(2) 0.29053(19) 0.4929(2) 0.0192(6) Uani 1 1 d . . . . .
H9 H 0.724345 0.229436 0.507674 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8724(3) 0.2637(2) 0.6628(3) 0.0263(7) Uani 1 1 d D . . . .
H10A H 0.939547 0.228815 0.633300 0.032 Uiso 0.677(10) 1 calc R U P A 1
H10B H 0.808027 0.219743 0.677669 0.032 Uiso 0.677(10) 1 calc R U P A 1
C11 C 0.9181(6) 0.3057(3) 0.7762(4) 0.0243(16) Uani 0.677(10) 1 d . . P A 1
H11A H 0.848674 0.336528 0.807569 0.029 Uiso 0.677(10) 1 calc R U P A 1
H11B H 0.943145 0.255600 0.830699 0.029 Uiso 0.677(10) 1 calc R U P A 1
C11A C 0.9886(11) 0.2875(6) 0.7305(10) 0.023(3) Uani 0.323(10) 1 d . . P A 2
H11C H 0.999357 0.242530 0.794809 0.027 Uiso 0.323(10) 1 calc R U P A 2
H11D H 1.052538 0.274367 0.678396 0.027 Uiso 0.323(10) 1 calc R U P A 2
C12 C 1.0180(3) 0.3709(2) 0.7810(3) 0.0417(10) Uani 1 1 d . . . . .
H12A H 1.088512 0.339812 0.752029 0.050 Uiso 1 1 calc R U . A 1
H12B H 1.040491 0.385938 0.864175 0.050 Uiso 0.677(10) 1 calc R U P A 1
H12 H 1.051157 0.372675 0.860250 0.050 Uiso 0.323(10) 1 calc R U P A 2
C13 C 0.9886(3) 0.5354(2) 0.7955(2) 0.0264(7) Uani 1 1 d . . . . .
H13A H 1.012558 0.591184 0.755271 0.032 Uiso 1 1 calc R U . . .
H13B H 1.046368 0.527150 0.865761 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8629(3) 0.5497(2) 0.8344(3) 0.0365(8) Uani 1 1 d . . . . .
H14A H 0.868710 0.593706 0.899826 0.044 Uiso 1 1 calc R U . . .
H14B H 0.833966 0.491291 0.864334 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7695(3) 0.5843(2) 0.7389(3) 0.0282(8) Uani 1 1 d . . . . .
H15A H 0.697122 0.604446 0.776171 0.034 Uiso 1 1 calc R U . . .
H15B H 0.803544 0.638493 0.702685 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6529(3) 0.4487(2) 0.6923(3) 0.0387(9) Uani 1 1 d . . . . .
H16A H 0.701194 0.413854 0.752663 0.058 Uiso 1 1 calc R U . . .
H16B H 0.621650 0.407790 0.629260 0.058 Uiso 1 1 calc R U . . .
H16C H 0.585000 0.477843 0.726482 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6496(3) 0.5696(2) 0.5571(3) 0.0307(8) Uani 1 1 d . . . . .
H17A H 0.582885 0.597041 0.594975 0.046 Uiso 1 1 calc R U . . .
H17B H 0.616734 0.527654 0.495850 0.046 Uiso 1 1 calc R U . . .
H17C H 0.696106 0.617501 0.522338 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9123(3) 0.6629(2) 0.5125(3) 0.0228(7) Uani 1 1 d . . . . .
H10C H 0.834(7) 0.194(6) 0.647(7) 0.027 Uiso 0.323(10) 1 d . U P A 2
H10D H 0.819(7) 0.291(5) 0.719(6) 0.027 Uiso 0.323(10) 1 d D U P A 2
H2 H 1.065(3) 0.4675(19) 0.682(2) 0.021(8) Uiso 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
Ni O1 1.9926(18) . ?
Ni N1 2.067(2) . ?
Ni N2 2.106(2) . ?
Ni N4 2.134(2) . ?
Ni N4 2.223(2) 3_766 ?
Ni N3 2.233(2) . ?
O1 C1 1.294(3) . ?
O2 C2 1.375(3) . ?
O2 C7 1.416(3) . ?
O3 C18 1.212(4) . ?
N1 C9 1.284(3) . ?
N1 C10 1.477(3) . ?
N2 C12 1.470(4) . ?
N2 C13 1.478(4) . ?
N2 H2 0.87(3) . ?
N3 C16 1.478(4) . ?
N3 C17 1.478(4) . ?
N3 C15 1.480(4) . ?
N4 C18 1.180(4) . ?
C1 C6 1.412(4) . ?
C1 C2 1.431(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.408(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(4) . ?
C4 C8 1.519(4) . ?
C5 C6 1.423(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.442(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11A 1.481(10) . ?
C10 C11 1.486(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 1.12(8) . ?
C10 H10D 1.00(2) . ?
C11 C12 1.462(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11A C12 1.383(10) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12 0.9500 . ?
C13 C14 1.517(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni N1 89.93(8) . . ?
O1 Ni N2 170.24(9) . . ?
N1 Ni N2 96.89(9) . . ?
O1 Ni N4 84.05(8) . . ?
N1 Ni N4 171.04(9) . . ?
N2 Ni N4 88.33(9) . . ?
O1 Ni N4 87.31(8) . 3_766 ?
N1 Ni N4 89.91(8) . 3_766 ?
N2 Ni N4 85.73(9) . 3_766 ?
N4 Ni N4 83.20(9) . 3_766 ?
O1 Ni N3 92.69(8) . . ?
N1 Ni N3 94.76(9) . . ?
N2 Ni N3 93.70(9) . . ?
N4 Ni N3 92.16(9) . . ?
N4 Ni N3 175.33(8) 3_766 . ?
C1 O1 Ni 129.25(17) . . ?
C2 O2 C7 117.3(2) . . ?
C9 N1 C10 114.6(2) . . ?
C9 N1 Ni 123.53(19) . . ?
C10 N1 Ni 121.72(18) . . ?
C12 N2 C13 112.3(2) . . ?
C12 N2 Ni 118.80(18) . . ?
C13 N2 Ni 115.59(18) . . ?
C12 N2 H2 107.6(19) . . ?
C13 N2 H2 105.4(19) . . ?
Ni N2 H2 94.1(18) . . ?
C16 N3 C17 105.9(2) . . ?
C16 N3 C15 109.0(2) . . ?
C17 N3 C15 107.0(2) . . ?
C16 N3 Ni 112.04(17) . . ?
C17 N3 Ni 109.85(18) . . ?
C15 N3 Ni 112.73(18) . . ?
C18 N4 Ni 133.8(2) . . ?
C18 N4 Ni 124.9(2) . 3_766 ?
Ni N4 Ni 96.80(9) . 3_766 ?
O1 C1 C6 124.8(2) . . ?
O1 C1 C2 118.5(2) . . ?
C6 C1 C2 116.7(2) . . ?
O2 C2 C3 125.4(3) . . ?
O2 C2 C1 113.0(2) . . ?
C3 C2 C1 121.6(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C8 122.1(3) . . ?
C3 C4 C8 120.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C9 122.4(2) . . ?
C5 C6 C9 117.5(3) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 128.9(3) . . ?
N1 C9 H9 115.5 . . ?
C6 C9 H9 115.5 . . ?
N1 C10 C11A 118.4(4) . . ?
N1 C10 C11 116.6(3) . . ?
N1 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
N1 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N1 C10 H10C 111(4) . . ?
C11A C10 H10C 127(4) . . ?
N1 C10 H10D 91(5) . . ?
C11A C10 H10D 96(5) . . ?
H10C C10 H10D 103(7) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11A 107.3 . . ?
C10 C11 H11A 107.3 . . ?
C12 C11 H11B 107.3 . . ?
C10 C11 H11B 107.3 . . ?
H11A C11 H11B 106.9 . . ?
C12 C11A C10 126.0(9) . . ?
C12 C11A H11C 105.8 . . ?
C10 C11A H11C 105.8 . . ?
C12 C11A H11D 105.8 . . ?
C10 C11A H11D 105.8 . . ?
H11C C11A H11D 106.2 . . ?
C11A C12 N2 122.6(4) . . ?
C11 C12 N2 118.7(3) . . ?
C11 C12 H12A 107.6 . . ?
N2 C12 H12A 107.6 . . ?
C11 C12 H12B 107.6 . . ?
N2 C12 H12B 107.6 . . ?
H12A C12 H12B 107.1 . . ?
C11A C12 H12 118.7 . . ?
N2 C12 H12 118.7 . . ?
N2 C13 C14 115.0(2) . . ?
N2 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 114.5(3) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N3 C15 C14 116.5(2) . . ?
N3 C15 H15A 108.2 . . ?
C14 C15 H15A 108.2 . . ?
N3 C15 H15B 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 O3 179.2(4) . . ?

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
Ni O1 C1 C6 -5.4(4) . . . . ?
Ni O1 C1 C2 175.11(18) . . . . ?
C7 O2 C2 C3 1.9(4) . . . . ?
C7 O2 C2 C1 -178.2(3) . . . . ?
O1 C1 C2 O2 0.6(4) . . . . ?
C6 C1 C2 O2 -178.9(2) . . . . ?
O1 C1 C2 C3 -179.5(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
O2 C2 C3 C4 179.8(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C8 -179.9(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C8 C4 C5 C6 179.5(3) . . . . ?
O1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
O1 C1 C6 C9 -5.4(4) . . . . ?
C2 C1 C6 C9 174.0(3) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C9 -174.8(3) . . . . ?
C10 N1 C9 C6 -175.2(3) . . . . ?
Ni N1 C9 C6 1.0(4) . . . . ?
C1 C6 C9 N1 7.7(5) . . . . ?
C5 C6 C9 N1 -176.9(3) . . . . ?
C9 N1 C10 C11A 159.6(7) . . . . ?
Ni N1 C10 C11A -16.7(8) . . . . ?
C9 N1 C10 C11 -155.0(4) . . . . ?
Ni N1 C10 C11 28.7(5) . . . . ?
N1 C10 C11 C12 -60.6(6) . . . . ?
N1 C10 C11A C12 48.3(14) . . . . ?
C10 C11A C12 N2 -49.0(14) . . . . ?
C10 C11 C12 N2 63.4(6) . . . . ?
C13 N2 C12 C11A 156.2(8) . . . . ?
Ni N2 C12 C11A 16.9(8) . . . . ?
C13 N2 C12 C11 107.4(4) . . . . ?
Ni N2 C12 C11 -31.9(5) . . . . ?
C12 N2 C13 C14 -82.8(3) . . . . ?
Ni N2 C13 C14 57.9(3) . . . . ?
N2 C13 C14 C15 -71.3(4) . . . . ?
C16 N3 C15 C14 71.5(3) . . . . ?
C17 N3 C15 C14 -174.5(3) . . . . ?
Ni N3 C15 C14 -53.6(3) . . . . ?
C13 C14 C15 N3 70.5(4) . . . . ?

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
N2 H2 O1 0.87(3) 2.07(3) 2.915(3) 164(3) 3_766 yes
N2 H2 N4 0.87(3) 2.51(3) 2.946(3) 112(2) 3_766 yes
C11A^b H11C^b O3 0.99 2.64 3.407(9) 134.0 2_746 yes
C11A^b H11D^b O3 0.99 2.33 3.249(15) 154.8 3_766 yes
C12 H12^b O3 0.95 2.64 3.324(4) 129.5 2_746 yes
C13 H13A N4 0.99 2.67 3.202(4) 114.1 . yes
C17 H17C O3 0.98 2.64 3.571(4) 159.3 . yes
C11A^b H11C^b O3 0.99 2.64 3.407(9) 134.0 2_746 yes
C11A^b H11D^b O3 0.99 2.33 3.249(15) 154.8 3_766 yes
C12 H12^b O3 0.95 2.64 3.324(4) 129.5 2_746 yes
C13 H13A N4 0.99 2.67 3.202(4) 114.1 . yes
C17 H17C O3 0.98 2.64 3.571(4) 159.3 . yes
N2 H2 O1 0.87(3) 2.07(3) 2.915(3) 164(3) 3_766 yes
N2 H2 N4 0.87(3) 2.51(3) 2.946(3) 112(2) 3_766 yes

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2238080'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 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            'C34 H56 N12 Ni2 O4'
_chemical_formula_weight         814.32

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.9397(9)
_cell_length_b                   16.9091(9)
_cell_length_c                   15.1735(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.850(2)
_cell_angle_gamma                90
_cell_volume                     3831.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    474
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.037
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37738
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         27.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8448
_reflns_number_gt                6049
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0611P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.003

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 0.40633(2) 0.25632(2) 0.49806(2) 0.01690(10) Uani 1 1 d . . . . .
Ni2 Ni 0.32952(2) 0.26971(2) 0.70291(2) 0.01711(10) Uani 1 1 d . . . . .
O1 O 0.52546(11) 0.27674(10) 0.55789(12) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.67189(12) 0.32256(11) 0.66353(12) 0.0261(4) Uani 1 1 d . . . . .
O3 O 0.21042(12) 0.24916(10) 0.64260(12) 0.0215(4) Uani 1 1 d . . . . .
O4 O 0.06299(12) 0.20309(11) 0.53774(12) 0.0291(5) Uani 1 1 d . . . . .
N1 N 0.45347(14) 0.15541(12) 0.44080(13) 0.0194(5) Uani 1 1 d . . . . .
N2 N 0.27124(15) 0.24095(13) 0.45694(15) 0.0207(5) Uani 1 1 d . . . . .
N3 N 0.43086(15) 0.33749(13) 0.38833(14) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.28041(14) 0.36762(12) 0.76405(14) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.46472(15) 0.28599(13) 0.74315(15) 0.0199(5) Uani 1 1 d . . . . .
N6 N 0.30745(15) 0.18510(13) 0.81040(14) 0.0234(5) Uani 1 1 d . . . . .
N7 N 0.36187(14) 0.34392(12) 0.58817(13) 0.0189(5) Uani 1 1 d . . . . .
N8 N 0.34126(15) 0.41172(13) 0.58092(14) 0.0222(5) Uani 1 1 d . . . . .
N9 N 0.3215(2) 0.47790(15) 0.57473(17) 0.0441(7) Uani 1 1 d . . . . .
N10 N 0.37496(13) 0.18366(12) 0.61308(13) 0.0179(5) Uani 1 1 d . . . . .
N11 N 0.38571(15) 0.11407(13) 0.61790(14) 0.0225(5) Uani 1 1 d . . . . .
N12 N 0.3964(2) 0.04635(15) 0.62205(17) 0.0484(8) Uani 1 1 d . . . . .
C1 C 0.59727(17) 0.23307(14) 0.55812(16) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.67396(18) 0.25664(14) 0.60968(17) 0.0198(6) Uani 1 1 d . . . . .
C3 C 0.75083(17) 0.21157(15) 0.61352(17) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.800861 0.229669 0.648120 0.026 Uiso 1 1 calc R U . . .
C4 C 0.75743(17) 0.13976(16) 0.56788(17) 0.0231(6) Uani 1 1 d . . . . .
C5 C 0.68402(17) 0.11584(15) 0.51802(17) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.686947 0.067314 0.486694 0.026 Uiso 1 1 calc R U . . .
C6 C 0.60416(17) 0.16076(15) 0.51154(16) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.6499(2) 0.39610(16) 0.6211(2) 0.0335(7) Uani 1 1 d . . . . .
H7A H 0.679382 0.398924 0.564388 0.050 Uiso 1 1 calc R U . . .
H7B H 0.670320 0.440066 0.658662 0.050 Uiso 1 1 calc R U . . .
H7C H 0.584850 0.399577 0.611073 0.050 Uiso 1 1 calc R U . . .
C8 C 0.84350(18) 0.09213(17) 0.5742(2) 0.0312(7) Uani 1 1 d . . . . .
H8A H 0.837148 0.044545 0.537704 0.047 Uiso 1 1 calc R U . . .
H8B H 0.855809 0.076808 0.635733 0.047 Uiso 1 1 calc R U . . .
H8C H 0.893130 0.124279 0.553395 0.047 Uiso 1 1 calc R U . . .
C9 C 0.53167(17) 0.12634(15) 0.45850(16) 0.0204(6) Uani 1 1 d . . . . .
H9 H 0.543347 0.075951 0.433671 0.024 Uiso 1 1 calc R U . . .
C10 C 0.39534(18) 0.10471(16) 0.38402(18) 0.0253(6) Uani 1 1 d . . . . .
H10A H 0.420751 0.050648 0.383427 0.030 Uiso 1 1 calc R U . . .
H10B H 0.395498 0.125304 0.322946 0.030 Uiso 1 1 calc R U . . .
C11 C 0.29877(17) 0.10017(16) 0.41347(18) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.268538 0.055823 0.382018 0.031 Uiso 1 1 calc R U . . .
H11B H 0.299390 0.087811 0.477261 0.031 Uiso 1 1 calc R U . . .
C12 C 0.24431(18) 0.17429(16) 0.39776(18) 0.0266(6) Uani 1 1 d . . . . .
H12A H 0.250497 0.191172 0.335780 0.032 Uiso 1 1 calc R U . . .
H12B H 0.180369 0.162036 0.406256 0.032 Uiso 1 1 calc R U . . .
C13 C 0.22333(18) 0.31377(17) 0.42939(18) 0.0281(7) Uani 1 1 d . . . . .
H13A H 0.224319 0.351472 0.479328 0.034 Uiso 1 1 calc R U . . .
H13B H 0.159983 0.300537 0.414983 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2636(2) 0.35352(18) 0.35005(18) 0.0324(7) Uani 1 1 d . . . . .
H14A H 0.269542 0.313587 0.302895 0.039 Uiso 1 1 calc R U . . .
H14B H 0.221394 0.394556 0.327670 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3542(2) 0.39165(16) 0.36781(18) 0.0309(7) Uani 1 1 d . . . . .
H15A H 0.369040 0.423454 0.315486 0.037 Uiso 1 1 calc R U . . .
H15B H 0.348732 0.428724 0.417848 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4520(2) 0.29279(18) 0.30796(18) 0.0344(7) Uani 1 1 d . . . . .
H16A H 0.463096 0.329846 0.259866 0.052 Uiso 1 1 calc R U . . .
H16B H 0.401393 0.258469 0.291218 0.052 Uiso 1 1 calc R U . . .
H16C H 0.505501 0.260414 0.319485 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5086(2) 0.38813(18) 0.4117(2) 0.0365(7) Uani 1 1 d . . . . .
H17A H 0.561978 0.355101 0.420609 0.055 Uiso 1 1 calc R U . . .
H17B H 0.496980 0.417122 0.466035 0.055 Uiso 1 1 calc R U . . .
H17C H 0.518278 0.425775 0.363798 0.055 Uiso 1 1 calc R U . . .
C18 C 0.13754(17) 0.29073(15) 0.64617(16) 0.0197(6) Uani 1 1 d . . . . .
C19 C 0.05994(18) 0.26735(15) 0.59491(17) 0.0221(6) Uani 1 1 d . . . . .
C20 C -0.01813(18) 0.31074(16) 0.59401(18) 0.0247(6) Uani 1 1 d . . . . .
H20 H -0.068253 0.292757 0.559474 0.030 Uiso 1 1 calc R U . . .
C21 C -0.02552(18) 0.38069(17) 0.64269(18) 0.0271(6) Uani 1 1 d . . . . .
C22 C 0.04716(18) 0.40331(16) 0.69421(18) 0.0249(6) Uani 1 1 d . . . . .
H22 H 0.042811 0.449648 0.729206 0.030 Uiso 1 1 calc R U . . .
C23 C 0.12844(17) 0.36016(15) 0.69717(17) 0.0206(6) Uani 1 1 d . . . . .
C24 C 0.08854(19) 0.12878(16) 0.5766(2) 0.0324(7) Uani 1 1 d . . . . .
H24A H 0.153470 0.128000 0.588010 0.049 Uiso 1 1 calc R U . . .
H24B H 0.071734 0.085753 0.536040 0.049 Uiso 1 1 calc R U . . .
H24C H 0.057877 0.121804 0.632159 0.049 Uiso 1 1 calc R U . . .
C25 C -0.11167(19) 0.42839(19) 0.6385(2) 0.0394(8) Uani 1 1 d . . . . .
H25A H -0.105631 0.474218 0.677787 0.059 Uiso 1 1 calc R U . . .
H25B H -0.161412 0.395206 0.657100 0.059 Uiso 1 1 calc R U . . .
H25C H -0.123558 0.446546 0.577912 0.059 Uiso 1 1 calc R U . . .
C26 C 0.20033(17) 0.39445(15) 0.75037(16) 0.0218(6) Uani 1 1 d . . . . .
H26 H 0.186967 0.442853 0.778877 0.026 Uiso 1 1 calc R U . . .
C27 C 0.33876(18) 0.41704(16) 0.82148(18) 0.0265(6) Uani 1 1 d . . . . .
H27A H 0.341950 0.393500 0.881237 0.032 Uiso 1 1 calc R U . . .
H27B H 0.311661 0.470226 0.826353 0.032 Uiso 1 1 calc R U . . .
C28 C 0.43397(18) 0.42573(15) 0.78806(19) 0.0263(6) Uani 1 1 d . . . . .
H28A H 0.430270 0.438408 0.724351 0.032 Uiso 1 1 calc R U . . .
H28B H 0.463387 0.470873 0.818788 0.032 Uiso 1 1 calc R U . . .
C29 C 0.49178(18) 0.35302(16) 0.80144(18) 0.0262(6) Uani 1 1 d . . . . .
H29A H 0.554751 0.367069 0.790355 0.031 Uiso 1 1 calc R U . . .
H29B H 0.488809 0.335817 0.863640 0.031 Uiso 1 1 calc R U . . .
C30 C 0.51426(18) 0.21382(15) 0.76990(17) 0.0229(6) Uani 1 1 d . . . . .
H30A H 0.577209 0.228103 0.784788 0.027 Uiso 1 1 calc R U . . .
H30B H 0.514419 0.176698 0.719450 0.027 Uiso 1 1 calc R U . . .
C31 C 0.47451(19) 0.17227(17) 0.84867(18) 0.0294(7) Uani 1 1 d . . . . .
H31A H 0.517958 0.132241 0.871016 0.035 Uiso 1 1 calc R U . . .
H31B H 0.466966 0.211691 0.896096 0.035 Uiso 1 1 calc R U . . .
C32 C 0.38487(18) 0.13155(16) 0.83048(18) 0.0265(6) Uani 1 1 d . . . . .
H32A H 0.391323 0.095042 0.780076 0.032 Uiso 1 1 calc R U . . .
H32B H 0.370716 0.099124 0.882535 0.032 Uiso 1 1 calc R U . . .
C33 C 0.23102(19) 0.13369(17) 0.7844(2) 0.0325(7) Uani 1 1 d . . . . .
H33A H 0.242821 0.108066 0.728065 0.049 Uiso 1 1 calc R U . . .
H33B H 0.176483 0.165694 0.778281 0.049 Uiso 1 1 calc R U . . .
H33C H 0.223079 0.093238 0.829777 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2836(2) 0.22595(18) 0.89219(19) 0.0359(8) Uani 1 1 d . . . . .
H34A H 0.232892 0.261442 0.879915 0.054 Uiso 1 1 calc R U . . .
H34B H 0.335057 0.256750 0.914601 0.054 Uiso 1 1 calc R U . . .
H34C H 0.267100 0.186802 0.936428 0.054 Uiso 1 1 calc R U . . .
H2A H 0.2575(18) 0.2317(14) 0.5080(18) 0.016(7) Uiso 1 1 d . . . . .
H5A H 0.4802(17) 0.2950(14) 0.6954(17) 0.011(7) Uiso 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 O1 2.0017(18) . ?
Ni1 N1 2.050(2) . ?
Ni1 N2 2.109(2) . ?
Ni1 N7 2.136(2) . ?
Ni1 N10 2.197(2) . ?
Ni1 N3 2.198(2) . ?
Ni2 O3 2.0047(18) . ?
Ni2 N4 2.046(2) . ?
Ni2 N5 2.109(2) . ?
Ni2 N10 2.120(2) . ?
Ni2 N6 2.202(2) . ?
Ni2 N7 2.212(2) . ?
O1 C1 1.302(3) . ?
O2 C2 1.383(3) . ?
O2 C7 1.434(3) . ?
O3 C18 1.299(3) . ?
O4 C19 1.392(3) . ?
O4 C24 1.434(3) . ?
N1 C9 1.288(3) . ?
N1 C10 1.478(3) . ?
N2 C13 1.478(3) . ?
N2 C12 1.488(3) . ?
N2 H2A 0.82(3) . ?
N3 C17 1.476(3) . ?
N3 C16 1.477(3) . ?
N3 C15 1.491(3) . ?
N4 C26 1.290(3) . ?
N4 C27 1.473(3) . ?
N5 C30 1.477(3) . ?
N5 C29 1.486(3) . ?
N5 H5A 0.78(3) . ?
N6 C34 1.474(3) . ?
N6 C33 1.478(3) . ?
N6 C32 1.492(3) . ?
N7 N8 1.191(3) . ?
N8 N9 1.160(3) . ?
N10 N11 1.189(3) . ?
N11 N12 1.158(3) . ?
C1 C6 1.418(3) . ?
C1 C2 1.423(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 C8 1.518(3) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.450(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.526(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.509(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.415(3) . ?
C18 C19 1.431(4) . ?
C19 C20 1.378(4) . ?
C20 C21 1.401(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(4) . ?
C21 C25 1.518(4) . ?
C22 C23 1.416(3) . ?
C22 H22 0.9500 . ?
C23 C26 1.444(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.532(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.512(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 91.33(8) . . ?
O1 Ni1 N2 169.64(8) . . ?
N1 Ni1 N2 96.35(8) . . ?
O1 Ni1 N7 83.13(7) . . ?
N1 Ni1 N7 165.17(8) . . ?
N2 Ni1 N7 87.73(8) . . ?
O1 Ni1 N10 86.88(7) . . ?
N1 Ni1 N10 87.49(8) . . ?
N2 Ni1 N10 86.53(8) . . ?
N7 Ni1 N10 78.50(8) . . ?
O1 Ni1 N3 93.92(8) . . ?
N1 Ni1 N3 97.52(8) . . ?
N2 Ni1 N3 91.96(9) . . ?
N7 Ni1 N3 96.59(8) . . ?
N10 Ni1 N3 174.90(8) . . ?
O3 Ni2 N4 91.22(8) . . ?
O3 Ni2 N5 169.21(8) . . ?
N4 Ni2 N5 96.73(8) . . ?
O3 Ni2 N10 83.42(7) . . ?
N4 Ni2 N10 166.90(8) . . ?
N5 Ni2 N10 87.26(8) . . ?
O3 Ni2 N6 94.22(8) . . ?
N4 Ni2 N6 97.21(8) . . ?
N5 Ni2 N6 92.02(9) . . ?
N10 Ni2 N6 95.11(8) . . ?
O3 Ni2 N7 87.27(8) . . ?
N4 Ni2 N7 89.34(8) . . ?
N5 Ni2 N7 85.54(8) . . ?
N10 Ni2 N7 78.51(8) . . ?
N6 Ni2 N7 173.25(8) . . ?
C1 O1 Ni1 128.59(16) . . ?
C2 O2 C7 116.3(2) . . ?
C18 O3 Ni2 128.32(16) . . ?
C19 O4 C24 116.2(2) . . ?
C9 N1 C10 114.4(2) . . ?
C9 N1 Ni1 123.44(18) . . ?
C10 N1 Ni1 121.78(16) . . ?
C13 N2 C12 110.0(2) . . ?
C13 N2 Ni1 115.54(18) . . ?
C12 N2 Ni1 120.61(16) . . ?
C13 N2 H2A 107.0(18) . . ?
C12 N2 H2A 110.7(18) . . ?
Ni1 N2 H2A 90.6(19) . . ?
C17 N3 C16 107.9(2) . . ?
C17 N3 C15 106.7(2) . . ?
C16 N3 C15 109.0(2) . . ?
C17 N3 Ni1 109.25(16) . . ?
C16 N3 Ni1 110.55(16) . . ?
C15 N3 Ni1 113.32(16) . . ?
C26 N4 C27 115.1(2) . . ?
C26 N4 Ni2 123.78(18) . . ?
C27 N4 Ni2 120.90(17) . . ?
C30 N5 C29 110.0(2) . . ?
C30 N5 Ni2 116.00(17) . . ?
C29 N5 Ni2 120.77(17) . . ?
C30 N5 H5A 104.7(19) . . ?
C29 N5 H5A 108.7(19) . . ?
Ni2 N5 H5A 93.8(19) . . ?
C34 N6 C33 107.1(2) . . ?
C34 N6 C32 108.6(2) . . ?
C33 N6 C32 106.5(2) . . ?
C34 N6 Ni2 111.42(17) . . ?
C33 N6 Ni2 108.51(16) . . ?
C32 N6 Ni2 114.31(15) . . ?
N8 N7 Ni1 133.87(17) . . ?
N8 N7 Ni2 123.79(17) . . ?
Ni1 N7 Ni2 100.99(8) . . ?
N9 N8 N7 179.3(3) . . ?
N11 N10 Ni2 133.22(17) . . ?
N11 N10 Ni1 124.75(17) . . ?
Ni2 N10 Ni1 101.99(9) . . ?
N12 N11 N10 179.5(3) . . ?
O1 C1 C6 124.1(2) . . ?
O1 C1 C2 119.4(2) . . ?
C6 C1 C2 116.4(2) . . ?
C3 C2 O2 117.1(2) . . ?
C3 C2 C1 121.6(2) . . ?
O2 C2 C1 121.2(2) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C8 122.6(3) . . ?
C3 C4 C8 120.1(2) . . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C9 115.8(2) . . ?
C1 C6 C9 123.9(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 128.2(2) . . ?
N1 C9 H9 115.9 . . ?
C6 C9 H9 115.9 . . ?
N1 C10 C11 113.7(2) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 115.0(2) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C11 113.6(2) . . ?
N2 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 113.1(2) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 114.9(2) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 C14 116.8(2) . . ?
N3 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
N3 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C23 124.6(2) . . ?
O3 C18 C19 119.6(2) . . ?
C23 C18 C19 115.9(2) . . ?
C20 C19 O4 117.0(2) . . ?
C20 C19 C18 122.0(2) . . ?
O4 C19 C18 120.8(2) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 117.5(2) . . ?
C22 C21 C25 122.0(3) . . ?
C20 C21 C25 120.5(3) . . ?
C21 C22 C23 122.5(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C18 C23 C22 120.5(2) . . ?
C18 C23 C26 123.8(2) . . ?
C22 C23 C26 115.6(2) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C23 128.2(2) . . ?
N4 C26 H26 115.9 . . ?
C23 C26 H26 115.9 . . ?
N4 C27 C28 113.4(2) . . ?
N4 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N4 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 114.2(2) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N5 C29 C28 113.4(2) . . ?
N5 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
N5 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N5 C30 C31 113.1(2) . . ?
N5 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N5 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 115.4(2) . . ?
C32 C31 H31A 108.4 . . ?
C30 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
N6 C32 C31 115.7(2) . . ?
N6 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
N6 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O3 0.82(3) 2.20(3) 2.991(3) 161(2) . yes
N2 H2A N10 0.82(3) 2.47(3) 2.952(3) 118(2) . yes
N5 H5A O1 0.78(3) 2.24(3) 2.986(3) 161(2) . yes
N5 H5A N7 0.78(3) 2.50(2) 2.935(3) 116(2) . yes
C7 H7C O1 0.98 2.39 2.886(3) 110.8 . yes
C9 H9 N12 0.95 2.42 3.355(4) 168.7 3_656 yes
C11 H11B N11 0.99 2.50 3.332(3) 141.8 . yes
C11 H11B N12 0.99 2.69 3.560(4) 147.4 . yes
C13 H13A N7 0.99 2.60 3.166(3) 116.5 . yes
C13 H13A N8 0.99 2.51 3.297(4) 136.5 . yes
C15 H15B N8 0.99 2.50 3.263(3) 134.0 . yes
C15 H15B N9 0.99 2.57 3.510(4) 159.4 . yes
C24 H24A O3 0.98 2.36 2.889(3) 113.2 . yes
C26 H26 N12 0.95 2.64 3.552(4) 159.8 2_556 yes
C28 H28A N8 0.99 2.55 3.402(4) 143.6 . yes
C30 H30B N10 0.99 2.60 3.152(3) 115.5 . yes
C30 H30B N11 0.99 2.65 3.401(3) 133.2 . yes
C32 H32A N11 0.99 2.48 3.240(3) 133.2 . yes
C32 H32A N12 0.99 2.54 3.485(4) 159.8 . yes
C33 H33C N9 0.98 2.53 3.497(4) 168.4 2_546 yes

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_complex-4
_database_code_depnum_ccdc_archive 'CCDC 2238079'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 N8 Ni2 O6'
_chemical_formula_weight         786.25

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

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

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

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

_cell_length_a                   10.4277(8)
_cell_length_b                   19.5733(14)
_cell_length_c                   18.0962(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.491(2)
_cell_angle_gamma                90
_cell_volume                     3676.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    320
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.20

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   0.5594
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.079
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35838
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.221
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9861
_reflns_number_gt                6450
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Platon (Spek, 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0378P)²+0.1469P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9861
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
NiA Ni 0.45350(3) 0.53764(2) 0.07450(2) 0.02139(9) Uani 1 1 d . . . . .
N1A N 0.3840(2) 0.52580(10) -0.03839(10) 0.0233(5) Uani 1 1 d . . . . .
C2A C 0.2977(3) 0.54648(14) -0.07805(14) 0.0362(7) Uani 1 1 d . . . . .
O3A O 0.2086(3) 0.56800(13) -0.11855(12) 0.0785(9) Uani 1 1 d . . . . .
O4A O 0.36000(17) 0.45008(8) 0.08890(9) 0.0266(4) Uani 1 1 d . . . . .
C5A C 0.3773(3) 0.40729(12) 0.14372(13) 0.0254(6) Uani 1 1 d . . . . .
C6A C 0.3113(3) 0.34351(13) 0.13830(14) 0.0291(6) Uani 1 1 d . . . . .
O7A O 0.23398(19) 0.32657(9) 0.07419(10) 0.0381(5) Uani 1 1 d . . . . .
C8A C 0.1283(3) 0.37097(16) 0.05221(18) 0.0525(9) Uani 1 1 d . . . . .
H8A1 H 0.0885 0.3862 0.0963 0.063 Uiso 1 1 calc R U . . .
H8A2 H 0.0644 0.3464 0.0189 0.063 Uiso 1 1 calc R U . . .
H8A3 H 0.1595 0.4107 0.0263 0.063 Uiso 1 1 calc R U . . .
C9A C 0.3306(3) 0.29516(14) 0.19276(16) 0.0410(8) Uani 1 1 d . . . . .
H9A H 0.2861 0.2528 0.1872 0.049 Uiso 1 1 calc R U . . .
C10A C 0.4145(3) 0.30681(15) 0.25636(16) 0.0460(8) Uani 1 1 d . . . . .
H10A H 0.4284 0.2725 0.2934 0.055 Uiso 1 1 calc R U . . .
C11A C 0.4765(3) 0.36823(15) 0.26451(14) 0.0387(7) Uani 1 1 d . . . . .
H11A H 0.5317 0.3767 0.3084 0.046 Uiso 1 1 calc R U . . .
C12A C 0.4607(3) 0.41933(13) 0.20952(13) 0.0284(6) Uani 1 1 d . . . . .
C13A C 0.5356(3) 0.48077(13) 0.22315(13) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.5875 0.4826 0.2692 0.034 Uiso 1 1 calc R U . . .
N14A N 0.5414(2) 0.53316(10) 0.18126(10) 0.0260(5) Uani 1 1 d . . . . .
C15A C 0.6302(3) 0.58708(14) 0.21081(14) 0.0355(7) Uani 1 1 d . . . . .
H15A H 0.6830 0.5693 0.2550 0.043 Uiso 1 1 calc R U . . .
H15B H 0.5792 0.6260 0.2270 0.043 Uiso 1 1 calc R U . . .
C16A C 0.7197(3) 0.61271(14) 0.15488(14) 0.0359(7) Uani 1 1 d . . . . .
H16A H 0.7919 0.6381 0.1818 0.043 Uiso 1 1 calc R U . . .
H16B H 0.7566 0.5729 0.1306 0.043 Uiso 1 1 calc R U . . .
C17A C 0.6539(3) 0.65872(13) 0.09555(14) 0.0341(7) Uani 1 1 d . . . . .
H17A H 0.6122 0.6968 0.1202 0.041 Uiso 1 1 calc R U . . .
H17B H 0.7206 0.6787 0.0666 0.041 Uiso 1 1 calc R U . . .
N18A N 0.5557(2) 0.62482(11) 0.04337(11) 0.0258(5) Uani 1 1 d . . . . .
H18A H 0.595(3) 0.6020(14) 0.0120(14) 0.034(8) Uiso 1 1 d . . . . .
C19A C 0.4771(3) 0.67782(13) 0.00119(14) 0.0327(6) Uani 1 1 d . . . . .
H19A H 0.4379 0.6576 -0.0458 0.039 Uiso 1 1 calc R U . . .
H19B H 0.5345 0.7154 -0.0117 0.039 Uiso 1 1 calc R U . . .
C20A C 0.3715(3) 0.70708(13) 0.04338(15) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.3386 0.7492 0.0178 0.044 Uiso 1 1 calc R U . . .
H20B H 0.4094 0.7204 0.0936 0.044 Uiso 1 1 calc R U . . .
C21A C 0.2585(3) 0.65971(13) 0.05157(14) 0.0326(6) Uani 1 1 d . . . . .
H21A H 0.1880 0.6868 0.0701 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2269 0.6424 0.0017 0.039 Uiso 1 1 calc R U . . .
N22A N 0.2844(2) 0.60023(10) 0.10153(11) 0.0277(5) Uani 1 1 d . . . . .
C23A C 0.3002(3) 0.62478(15) 0.17903(13) 0.0410(8) Uani 1 1 d . . . . .
H23A H 0.3734 0.6564 0.1855 0.049 Uiso 1 1 calc R U . . .
H23B H 0.3161 0.5858 0.2127 0.049 Uiso 1 1 calc R U . . .
H23C H 0.2217 0.6485 0.1904 0.049 Uiso 1 1 calc R U . . .
C24A C 0.1670(3) 0.55716(15) 0.09369(17) 0.0416(7) Uani 1 1 d . . . . .
H24A H 0.1775 0.5188 0.1286 0.050 Uiso 1 1 calc R U . . .
H24B H 0.1534 0.5396 0.0428 0.050 Uiso 1 1 calc R U . . .
H24C H 0.0924 0.5846 0.1045 0.050 Uiso 1 1 calc R U . . .
NiB Ni 0.07276(3) 0.46812(2) 0.43112(2) 0.01846(9) Uani 1 1 d . . . . .
N1B N 0.11548(19) 0.50102(10) 0.54948(10) 0.0211(4) Uani 1 1 d . . . . .
C2B C 0.2222(2) 0.50920(13) 0.57389(12) 0.0238(5) Uani 1 1 d . . . . .
O3B O 0.33313(18) 0.51731(12) 0.59845(10) 0.0454(6) Uani 1 1 d . . . . .
O4B O 0.09504(15) 0.56627(8) 0.40401(9) 0.0234(4) Uani 1 1 d . . . . .
C5B C 0.1995(2) 0.59780(13) 0.39072(12) 0.0236(5) Uani 1 1 d . . . . .
C6B C 0.1925(3) 0.66888(13) 0.37242(13) 0.0278(6) Uani 1 1 d . . . . .
O7B O 0.07129(19) 0.69701(10) 0.37183(11) 0.0422(5) Uani 1 1 d . . . . .
C8B C 0.0537(5) 0.7614(2) 0.3442(3) 0.0498(15) Uani 0.704(5) 1 d . . P A 1
H8B1 H 0.1027 0.7939 0.3771 0.060 Uiso 0.704(5) 1 calc R U P A 1
H8B2 H -0.0381 0.7731 0.3412 0.060 Uiso 0.704(5) 1 calc R U P A 1
H8B3 H 0.0837 0.7636 0.2946 0.060 Uiso 0.704(5) 1 calc R U P A 1
C8BA C -0.0229(11) 0.6920(6) 0.3154(7) 0.063(4) Uani 0.296(5) 1 d . . P A 2
H8B4 H 0.0109 0.7058 0.2689 0.076 Uiso 0.296(5) 1 calc R U P A 2
H8B5 H -0.0947 0.7220 0.3251 0.076 Uiso 0.296(5) 1 calc R U P A 2
H8B6 H -0.0534 0.6447 0.3112 0.076 Uiso 0.296(5) 1 calc R U P A 2
C9B C 0.2988(3) 0.70601(14) 0.35787(13) 0.0338(7) Uani 1 1 d . . . . .
H9B H 0.2903 0.7530 0.3452 0.041 Uiso 1 1 calc R U . . .
C10B C 0.4203(3) 0.67436(15) 0.36170(15) 0.0377(7) Uani 1 1 d . . . . .
H10B H 0.4943 0.6999 0.3519 0.045 Uiso 1 1 calc R U . . .
C11B C 0.4314(3) 0.60714(15) 0.37943(14) 0.0334(7) Uani 1 1 d . . . . .
H11B H 0.5137 0.5860 0.3819 0.040 Uiso 1 1 calc R U . . .
C12B C 0.3233(2) 0.56792(13) 0.39420(13) 0.0252(6) Uani 1 1 d . . . . .
C13B C 0.3486(2) 0.49699(14) 0.41466(12) 0.0260(6) Uani 1 1 d . . . . .
H13B H 0.4365 0.4835 0.4188 0.031 Uiso 1 1 calc R U . . .
N14B N 0.26738(19) 0.45015(10) 0.42783(10) 0.0225(5) Uani 1 1 d . . . . .
C15B C 0.3251(3) 0.38340(14) 0.44908(14) 0.0319(6) Uani 1 1 d . . . . .
H15C H 0.4178 0.3900 0.4648 0.038 Uiso 1 1 calc R U . . .
H15D H 0.3182 0.3532 0.4050 0.038 Uiso 1 1 calc R U . . .
C16B C 0.2632(3) 0.34823(13) 0.51076(14) 0.0303(6) Uani 1 1 d . . . . .
H16C H 0.2556 0.3814 0.5514 0.036 Uiso 1 1 calc R U . . .
H16D H 0.3205 0.3109 0.5307 0.036 Uiso 1 1 calc R U . . .
C17B C 0.1311(3) 0.31866(13) 0.48758(15) 0.0312(6) Uani 1 1 d . . . . .
H17C H 0.1356 0.2912 0.4420 0.037 Uiso 1 1 calc R U . . .
H17D H 0.1067 0.2876 0.5271 0.037 Uiso 1 1 calc R U . . .
N18B N 0.0298(2) 0.37133(10) 0.47339(12) 0.0222(5) Uani 1 1 d . . . . .
H18B H 0.009(3) 0.3870(13) 0.5136(14) 0.030(8) Uiso 1 1 d . . . . .
C19B C -0.0901(3) 0.33812(13) 0.43914(13) 0.0289(6) Uani 1 1 d . . . . .
H19C H -0.1649 0.3667 0.4490 0.035 Uiso 1 1 calc R U . . .
H19D H -0.1001 0.2932 0.4632 0.035 Uiso 1 1 calc R U . . .
C20B C -0.0912(3) 0.32759(14) 0.35614(14) 0.0375(7) Uani 1 1 d . . . . .
H20C H -0.1646 0.2974 0.3395 0.045 Uiso 1 1 calc R U . . .
H20D H -0.0112 0.3033 0.3464 0.045 Uiso 1 1 calc R U . . .
C21B C -0.1015(3) 0.39200(13) 0.30913(13) 0.0304(6) Uani 1 1 d . . . . .
H21C H -0.1180 0.3784 0.2564 0.036 Uiso 1 1 calc R U . . .
H21D H -0.1772 0.4183 0.3221 0.036 Uiso 1 1 calc R U . . .
N22B N 0.0125(2) 0.43789(11) 0.31655(11) 0.0264(5) Uani 1 1 d . . . . .
C23B C -0.0246(3) 0.49991(15) 0.27267(14) 0.0408(8) Uani 1 1 d . . . . .
H23D H -0.0566 0.4867 0.2220 0.049 Uiso 1 1 calc R U . . .
H23E H 0.0507 0.5297 0.2712 0.049 Uiso 1 1 calc R U . . .
H23F H -0.0924 0.5244 0.2958 0.049 Uiso 1 1 calc R U . . .
C24B C 0.1185(3) 0.40490(17) 0.28176(15) 0.0475(8) Uani 1 1 d . . . . .
H24D H 0.1470 0.3642 0.3103 0.057 Uiso 1 1 calc R U . . .
H24E H 0.1905 0.4370 0.2809 0.057 Uiso 1 1 calc R U . . .
H24F H 0.0884 0.3916 0.2308 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NiA O4A 2.0011(17) . ?
NiA N14A 2.0593(19) . ?
NiA N1A 2.1142(18) . ?
NiA N18A 2.117(2) . ?
NiA N22A 2.239(2) . ?
NiA N1A 2.248(2) 3_665 ?
N1A C2A 1.168(3) . ?
N1A NiA 2.248(2) 3_665 ?
C2A O3A 1.203(3) . ?
O4A C5A 1.298(3) . ?
C5A C6A 1.425(3) . ?
C5A C12A 1.425(3) . ?
C6A C9A 1.367(4) . ?
C6A O7A 1.388(3) . ?
O7A C8A 1.430(3) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C10A 1.396(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.366(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.409(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.442(4) . ?
C13A N14A 1.280(3) . ?
C13A H13A 0.9500 . ?
N14A C15A 1.471(3) . ?
C15A C16A 1.526(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.514(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A N18A 1.482(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N18A C19A 1.487(3) . ?
N18A H18A 0.85(3) . ?
C19A C20A 1.512(4) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.518(4) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A N22A 1.483(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
N22A C23A 1.477(3) . ?
N22A C24A 1.483(3) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
NiB O4B 2.0016(16) . ?
NiB N14B 2.066(2) . ?
NiB N18B 2.107(2) . ?
NiB N1B 2.115(2) 3_566 ?
NiB N22B 2.1898(19) . ?
NiB N1B 2.2400(18) . ?
N1B C2B 1.168(3) . ?
N1B NiB 2.115(2) 3_566 ?
C2B O3B 1.209(3) . ?
O4B C5B 1.295(3) . ?
C5B C12B 1.413(3) . ?
C5B C6B 1.430(3) . ?
C6B C9B 1.371(4) . ?
C6B O7B 1.378(3) . ?
O7B C8BA 1.351(11) . ?
O7B C8B 1.362(4) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C8BA H8B4 0.9800 . ?
C8BA H8B5 0.9800 . ?
C8BA H8B6 0.9800 . ?
C9B C10B 1.406(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.357(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.410(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.454(4) . ?
C13B N14B 1.286(3) . ?
C13B H13B 0.9500 . ?
N14B C15B 1.474(3) . ?
C15B C16B 1.508(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.516(4) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B N18B 1.480(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
N18B C19B 1.491(3) . ?
N18B H18B 0.84(2) . ?
C19B C20B 1.515(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.519(4) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B N22B 1.485(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
N22B C24B 1.473(3) . ?
N22B C23B 1.481(3) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4A NiA N14A 91.14(7) . . ?
O4A NiA N1A 84.58(7) . . ?
N14A NiA N1A 169.28(8) . . ?
O4A NiA N18A 171.55(8) . . ?
N14A NiA N18A 95.39(8) . . ?
N1A NiA N18A 88.06(8) . . ?
O4A NiA N22A 92.10(8) . . ?
N14A NiA N22A 96.16(8) . . ?
N1A NiA N22A 93.82(8) . . ?
N18A NiA N22A 92.53(9) . . ?
O4A NiA N1A 87.43(7) . 3_665 ?
N14A NiA N1A 88.23(8) . 3_665 ?
N1A NiA N1A 81.78(8) . 3_665 ?
N18A NiA N1A 87.42(8) . 3_665 ?
N22A NiA N1A 175.60(7) . 3_665 ?
C2A N1A NiA 136.8(2) . . ?
C2A N1A NiA 124.77(19) . 3_665 ?
NiA N1A NiA 98.22(8) . 3_665 ?
N1A C2A O3A 179.6(3) . . ?
C5A O4A NiA 128.20(16) . . ?
O4A C5A C6A 118.8(2) . . ?
O4A C5A C12A 124.1(2) . . ?
C6A C5A C12A 117.0(2) . . ?
C9A C6A O7A 118.1(2) . . ?
C9A C6A C5A 121.3(3) . . ?
O7A C6A C5A 120.3(2) . . ?
C6A O7A C8A 117.3(2) . . ?
O7A C8A H8A1 109.5 . . ?
O7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A C10A 121.2(3) . . ?
C6A C9A H9A 119.4 . . ?
C10A C9A H9A 119.4 . . ?
C11A C10A C9A 119.0(3) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C10A C11A C12A 121.8(3) . . ?
C10A C11A H11A 119.1 . . ?
C12A C11A H11A 119.1 . . ?
C11A C12A C5A 119.5(3) . . ?
C11A C12A C13A 116.5(2) . . ?
C5A C12A C13A 123.9(2) . . ?
N14A C13A C12A 128.5(2) . . ?
N14A C13A H13A 115.8 . . ?
C12A C13A H13A 115.8 . . ?
C13A N14A C15A 115.0(2) . . ?
C13A N14A NiA 123.23(17) . . ?
C15A N14A NiA 121.24(16) . . ?
N14A C15A C16A 113.5(2) . . ?
N14A C15A H15A 108.9 . . ?
C16A C15A H15A 108.9 . . ?
N14A C15A H15B 108.9 . . ?
C16A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C17A C16A C15A 113.7(2) . . ?
C17A C16A H16A 108.8 . . ?
C15A C16A H16A 108.8 . . ?
C17A C16A H16B 108.8 . . ?
C15A C16A H16B 108.8 . . ?
H16A C16A H16B 107.7 . . ?
N18A C17A C16A 115.1(2) . . ?
N18A C17A H17A 108.5 . . ?
C16A C17A H17A 108.5 . . ?
N18A C17A H17B 108.5 . . ?
C16A C17A H17B 108.5 . . ?
H17A C17A H17B 107.5 . . ?
C17A N18A C19A 109.1(2) . . ?
C17A N18A NiA 121.76(16) . . ?
C19A N18A NiA 115.62(17) . . ?
C17A N18A H18A 108.3(18) . . ?
C19A N18A H18A 107.3(18) . . ?
NiA N18A H18A 92.2(18) . . ?
N18A C19A C20A 113.4(2) . . ?
N18A C19A H19A 108.9 . . ?
C20A C19A H19A 108.9 . . ?
N18A C19A H19B 108.9 . . ?
C20A C19A H19B 108.9 . . ?
H19A C19A H19B 107.7 . . ?
C19A C20A C21A 115.3(2) . . ?
C19A C20A H20A 108.4 . . ?
C21A C20A H20A 108.4 . . ?
C19A C20A H20B 108.4 . . ?
C21A C20A H20B 108.4 . . ?
H20A C20A H20B 107.5 . . ?
N22A C21A C20A 116.2(2) . . ?
N22A C21A H21A 108.2 . . ?
C20A C21A H21A 108.2 . . ?
N22A C21A H21B 108.2 . . ?
C20A C21A H21B 108.2 . . ?
H21A C21A H21B 107.4 . . ?
C23A N22A C21A 108.7(2) . . ?
C23A N22A C24A 107.0(2) . . ?
C21A N22A C24A 106.7(2) . . ?
C23A N22A NiA 111.52(16) . . ?
C21A N22A NiA 113.46(16) . . ?
C24A N22A NiA 109.18(16) . . ?
N22A C23A H23A 109.5 . . ?
N22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
N22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N22A C24A H24A 109.5 . . ?
N22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
N22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O4B NiB N14B 91.09(7) . . ?
O4B NiB N18B 170.23(8) . . ?
N14B NiB N18B 95.78(8) . . ?
O4B NiB N1B 84.14(7) . 3_566 ?
N14B NiB N1B 169.48(7) . 3_566 ?
N18B NiB N1B 87.93(8) . 3_566 ?
O4B NiB N22B 93.26(7) . . ?
N14B NiB N22B 96.92(8) . . ?
N18B NiB N22B 92.81(8) . . ?
N1B NiB N22B 92.71(8) 3_566 . ?
O4B NiB N1B 86.64(7) . . ?
N14B NiB N1B 88.31(7) . . ?
N18B NiB N1B 86.62(8) . . ?
N1B NiB N1B 82.07(7) 3_566 . ?
N22B NiB N1B 174.76(8) . . ?
C2B N1B NiB 139.79(18) . 3_566 ?
C2B N1B NiB 119.73(17) . . ?
NiB N1B NiB 97.93(7) 3_566 . ?
N1B C2B O3B 179.3(3) . . ?
C5B O4B NiB 128.50(16) . . ?
O4B C5B C12B 125.2(2) . . ?
O4B C5B C6B 118.8(2) . . ?
C12B C5B C6B 116.0(2) . . ?
C9B C6B O7B 123.0(2) . . ?
C9B C6B C5B 122.4(3) . . ?
O7B C6B C5B 114.6(2) . . ?
C8BA O7B C6B 125.3(6) . . ?
C8B O7B C6B 117.7(3) . . ?
O7B C8B H8B1 109.5 . . ?
O7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O7B C8BA H8B4 109.5 . . ?
O7B C8BA H8B5 109.5 . . ?
H8B4 C8BA H8B5 109.5 . . ?
O7B C8BA H8B6 109.5 . . ?
H8B4 C8BA H8B6 109.5 . . ?
H8B5 C8BA H8B6 109.5 . . ?
C6B C9B C10B 119.9(3) . . ?
C6B C9B H9B 120.1 . . ?
C10B C9B H9B 120.1 . . ?
C11B C10B C9B 119.6(3) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C10B C11B C12B 121.4(3) . . ?
C10B C11B H11B 119.3 . . ?
C12B C11B H11B 119.3 . . ?
C11B C12B C5B 120.6(2) . . ?
C11B C12B C13B 116.1(2) . . ?
C5B C12B C13B 123.3(2) . . ?
N14B C13B C12B 128.4(2) . . ?
N14B C13B H13B 115.8 . . ?
C12B C13B H13B 115.8 . . ?
C13B N14B C15B 114.9(2) . . ?
C13B N14B NiB 123.37(17) . . ?
C15B N14B NiB 121.39(16) . . ?
N14B C15B C16B 113.9(2) . . ?
N14B C15B H15C 108.8 . . ?
C16B C15B H15C 108.8 . . ?
N14B C15B H15D 108.8 . . ?
C16B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C15B C16B C17B 114.3(2) . . ?
C15B C16B H16C 108.7 . . ?
C17B C16B H16C 108.7 . . ?
C15B C16B H16D 108.7 . . ?
C17B C16B H16D 108.7 . . ?
H16C C16B H16D 107.6 . . ?
N18B C17B C16B 113.4(2) . . ?
N18B C17B H17C 108.9 . . ?
C16B C17B H17C 108.9 . . ?
N18B C17B H17D 108.9 . . ?
C16B C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C17B N18B C19B 108.93(19) . . ?
C17B N18B NiB 121.09(16) . . ?
C19B N18B NiB 116.11(15) . . ?
C17B N18B H18B 110.2(18) . . ?
C19B N18B H18B 104.0(19) . . ?
NiB N18B H18B 94.0(18) . . ?
N18B C19B C20B 113.5(2) . . ?
N18B C19B H19C 108.9 . . ?
C20B C19B H19C 108.9 . . ?
N18B C19B H19D 108.9 . . ?
C20B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C19B C20B C21B 115.8(2) . . ?
C19B C20B H20C 108.3 . . ?
C21B C20B H20C 108.3 . . ?
C19B C20B H20D 108.3 . . ?
C21B C20B H20D 108.3 . . ?
H20C C20B H20D 107.4 . . ?
N22B C21B C20B 116.0(2) . . ?
N22B C21B H21C 108.3 . . ?
C20B C21B H21C 108.3 . . ?
N22B C21B H21D 108.3 . . ?
C20B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C24B N22B C23B 107.3(2) . . ?
C24B N22B C21B 108.8(2) . . ?
C23B N22B C21B 106.4(2) . . ?
C24B N22B NiB 111.35(16) . . ?
C23B N22B NiB 108.82(16) . . ?
C21B N22B NiB 113.81(15) . . ?
N22B C23B H23D 109.5 . . ?
N22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
N22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
N22B C24B H24D 109.5 . . ?
N22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
N22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.085

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex-6
_database_code_depnum_ccdc_archive 'CCDC 2238081'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H100 Br4 N16 Ni4 O12'
_chemical_formula_weight         1888.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.299(4)
_cell_length_b                   19.031(3)
_cell_length_c                   9.0106(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.165(7)
_cell_angle_gamma                90
_cell_volume                     3818.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    543
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.134
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5735
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95335
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.829
_diffrn_reflns_theta_max         26.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7898
_reflns_number_gt                6651
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+19.3139P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7898
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_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
NiA Ni 0.56785(2) 0.52697(3) 0.55584(6) 0.01330(14) Uani 1 1 d . . . . .
Br1A Br 0.77536(2) 0.22146(3) 0.45782(5) 0.02172(13) Uani 1 1 d . . . . .
O1A O 0.59528(14) 0.45701(17) 0.4053(4) 0.0180(7) Uani 1 1 d . . . . .
O2A O 0.60639(16) 0.3733(2) 0.1782(4) 0.0245(8) Uani 1 1 d . . . . .
O3A O 0.4780(3) 0.6496(3) 0.2320(6) 0.0639(18) Uani 1 1 d . . . . .
N1A N 0.62775(17) 0.4849(2) 0.7164(4) 0.0159(8) Uani 1 1 d . . . . .
N2A N 0.52655(19) 0.5961(2) 0.7047(4) 0.0163(8) Uani 1 1 d . . . . .
H2A H 0.491(3) 0.579(3) 0.698(6) 0.015(13) Uiso 1 1 d . . . . .
N3A N 0.63012(19) 0.6089(2) 0.4786(5) 0.0217(9) Uani 1 1 d . . . . .
N4A N 0.50019(17) 0.5530(2) 0.3908(4) 0.0154(8) Uani 1 1 d . . . . .
C1A C 0.6340(2) 0.4072(2) 0.4242(5) 0.0162(9) Uani 1 1 d . . . . .
C2A C 0.6427(2) 0.3596(3) 0.3016(5) 0.0161(9) Uani 1 1 d . . . . .
C3A C 0.6839(2) 0.3064(3) 0.3123(5) 0.0178(9) Uani 1 1 d . . . . .
H3A H 0.6893 0.2764 0.2298 0.021 Uiso 1 1 calc R U . . .
C4A C 0.7184(2) 0.2964(2) 0.4460(5) 0.0149(9) Uani 1 1 d . . . . .
C5A C 0.7115(2) 0.3384(2) 0.5655(5) 0.0153(9) Uani 1 1 d . . . . .
H5A H 0.7351 0.3306 0.6550 0.018 Uiso 1 1 calc R U . . .
C6A C 0.6691(2) 0.3940(2) 0.5568(5) 0.0153(9) Uani 1 1 d . . . . .
C7A C 0.6093(3) 0.3237(3) 0.0588(6) 0.0345(14) Uani 1 1 d . . . . .
H7A1 H 0.6496 0.3245 0.0208 0.052 Uiso 1 1 calc R U . . .
H7A2 H 0.5797 0.3364 -0.0211 0.052 Uiso 1 1 calc R U . . .
H7A3 H 0.6006 0.2765 0.0952 0.052 Uiso 1 1 calc R U . . .
C8A C 0.6619(2) 0.4315(2) 0.6940(5) 0.0166(9) Uani 1 1 d . . . . .
H8A H 0.6851 0.4148 0.7783 0.020 Uiso 1 1 calc R U . . .
C9A C 0.6300(2) 0.5097(3) 0.8720(5) 0.0213(10) Uani 1 1 d . . . . .
H9A1 H 0.6558 0.5520 0.8808 0.026 Uiso 1 1 calc R U . . .
H9A2 H 0.6487 0.4729 0.9370 0.026 Uiso 1 1 calc R U . . .
C10A C 0.5686(2) 0.5273(3) 0.9259(5) 0.0219(10) Uani 1 1 d . . . . .
H10A H 0.5711 0.5289 1.0359 0.026 Uiso 1 1 calc R U . . .
H10B H 0.5401 0.4895 0.8948 0.026 Uiso 1 1 calc R U . . .
C11A C 0.5445(2) 0.5973(3) 0.8661(5) 0.0243(11) Uani 1 1 d . . . . .
H11A H 0.5092 0.6108 0.9219 0.029 Uiso 1 1 calc R U . . .
H11B H 0.5757 0.6338 0.8844 0.029 Uiso 1 1 calc R U . . .
C12A C 0.5178(2) 0.6696(3) 0.6528(6) 0.0238(11) Uani 1 1 d . . . . .
H12A H 0.4986 0.6968 0.7309 0.029 Uiso 1 1 calc R U . . .
H12B H 0.4901 0.6697 0.5631 0.029 Uiso 1 1 calc R U . . .
C13A C 0.5761(3) 0.7059(3) 0.6162(6) 0.0308(12) Uani 1 1 d . . . . .
H13A H 0.5684 0.7570 0.6076 0.037 Uiso 1 1 calc R U . . .
H13B H 0.6059 0.6988 0.7003 0.037 Uiso 1 1 calc R U . . .
C14A C 0.6032(2) 0.6809(3) 0.4749(6) 0.0251(11) Uani 1 1 d . . . . .
H14A H 0.5715 0.6824 0.3935 0.030 Uiso 1 1 calc R U . . .
H14B H 0.6348 0.7148 0.4495 0.030 Uiso 1 1 calc R U . . .
C15A C 0.6464(3) 0.5925(3) 0.3250(6) 0.0330(13) Uani 1 1 d . . . . .
H15A H 0.6710 0.6307 0.2878 0.050 Uiso 1 1 calc R U . . .
H15B H 0.6097 0.5875 0.2607 0.050 Uiso 1 1 calc R U . . .
H15C H 0.6692 0.5485 0.3251 0.050 Uiso 1 1 calc R U . . .
C16A C 0.6862(2) 0.6103(3) 0.5729(7) 0.0336(13) Uani 1 1 d . . . . .
H16A H 0.7047 0.5636 0.5741 0.050 Uiso 1 1 calc R U . . .
H16B H 0.6773 0.6238 0.6743 0.050 Uiso 1 1 calc R U . . .
H16C H 0.7140 0.6445 0.5330 0.050 Uiso 1 1 calc R U . . .
C17A C 0.4891(2) 0.6005(3) 0.3116(6) 0.0257(11) Uani 1 1 d . . . . .
NiB Ni 0.93033(3) 0.47696(3) 0.47540(6) 0.01387(14) Uani 1 1 d . . . . .
Br1B Br 0.73940(3) 0.67998(3) 0.98650(7) 0.03342(16) Uani 1 1 d . . . . .
O1B O 0.91297(15) 0.57400(17) 0.5502(4) 0.0197(7) Uani 1 1 d . . . . .
O2B O 0.90868(18) 0.70865(18) 0.6025(5) 0.0288(8) Uani 1 1 d . . . . .
O3B O 1.0078(2) 0.5758(2) 0.1125(4) 0.0384(10) Uani 1 1 d . . . . .
N1B N 0.87610(17) 0.4351(2) 0.6307(4) 0.0156(8) Uani 1 1 d . . . . .
N2B N 0.96239(18) 0.3800(2) 0.3962(4) 0.0162(8) Uani 1 1 d . . . . .
H2B H 1.001(2) 0.380(2) 0.421(5) 0.001(10) Uiso 1 1 d . . . . .
N3B N 0.85895(18) 0.4826(2) 0.2930(5) 0.0203(8) Uani 1 1 d . . . . .
N4B N 0.99419(18) 0.5271(2) 0.3510(4) 0.0178(8) Uani 1 1 d . . . . .
C1B C 0.8765(2) 0.5937(3) 0.6479(5) 0.0182(9) Uani 1 1 d . . . . .
C2B C 0.8709(2) 0.6675(3) 0.6812(6) 0.0202(10) Uani 1 1 d . . . . .
C3B C 0.8312(2) 0.6922(3) 0.7798(6) 0.0243(11) Uani 1 1 d . . . . .
H3B H 0.8277 0.7412 0.7976 0.029 Uiso 1 1 calc R U . . .
C4B C 0.7959(2) 0.6442(3) 0.8537(6) 0.0225(10) Uani 1 1 d . . . . .
C5B C 0.8006(2) 0.5738(3) 0.8332(5) 0.0197(10) Uani 1 1 d . . . . .
H5B H 0.7772 0.5424 0.8879 0.024 Uiso 1 1 calc R U . . .
C6B C 0.8409(2) 0.5473(3) 0.7291(5) 0.0172(9) Uani 1 1 d . . . . .
C7B C 0.9100(3) 0.7819(3) 0.6395(7) 0.0320(13) Uani 1 1 d . . . . .
H7B1 H 0.8699 0.8021 0.6209 0.048 Uiso 1 1 calc R U . . .
H7B2 H 0.9385 0.8062 0.5782 0.048 Uiso 1 1 calc R U . . .
H7B3 H 0.9227 0.7876 0.7447 0.048 Uiso 1 1 calc R U . . .
C8B C 0.8455(2) 0.4719(2) 0.7197(5) 0.0174(9) Uani 1 1 d . . . . .
H8B H 0.8230 0.4461 0.7878 0.021 Uiso 1 1 calc R U . . .
C9B C 0.8710(2) 0.3585(3) 0.6500(6) 0.0232(11) Uani 1 1 d . . . . .
H9B1 H 0.8373 0.3413 0.5837 0.028 Uiso 1 1 calc R U . . .
H9B2 H 0.8607 0.3490 0.7536 0.028 Uiso 1 1 calc R U . . .
C10B C 0.9268(2) 0.3165(3) 0.6186(5) 0.0214(10) Uani 1 1 d . . . . .
H10C H 0.9617 0.3376 0.6745 0.026 Uiso 1 1 calc R U . . .
H10D H 0.9219 0.2680 0.6561 0.026 Uiso 1 1 calc R U . . .
C11B C 0.9400(2) 0.3130(2) 0.4560(6) 0.0208(10) Uani 1 1 d . . . . .
H11C H 0.9704 0.2759 0.4425 0.025 Uiso 1 1 calc R U . . .
H11D H 0.9029 0.2992 0.3978 0.025 Uiso 1 1 calc R U . . .
C12B C 0.9660(2) 0.3745(3) 0.2327(5) 0.0202(10) Uani 1 1 d . . . . .
H12C H 0.9831 0.3282 0.2085 0.024 Uiso 1 1 calc R U . . .
H12D H 0.9936 0.4112 0.1990 0.024 Uiso 1 1 calc R U . . .
C13B C 0.9053(2) 0.3828(3) 0.1483(5) 0.0243(11) Uani 1 1 d . . . . .
H13C H 0.9094 0.3678 0.0442 0.029 Uiso 1 1 calc R U . . .
H13D H 0.8763 0.3507 0.1927 0.029 Uiso 1 1 calc R U . . .
C14B C 0.8793(2) 0.4566(3) 0.1473(5) 0.0228(10) Uani 1 1 d . . . . .
H14C H 0.9101 0.4894 0.1130 0.027 Uiso 1 1 calc R U . . .
H14D H 0.8447 0.4582 0.0737 0.027 Uiso 1 1 calc R U . . .
C15B C 0.8046(2) 0.4433(3) 0.3296(6) 0.0293(12) Uani 1 1 d . . . . .
H15D H 0.7880 0.4637 0.4183 0.044 Uiso 1 1 calc R U . . .
H15E H 0.8152 0.3940 0.3488 0.044 Uiso 1 1 calc R U . . .
H15F H 0.7747 0.4460 0.2459 0.044 Uiso 1 1 calc R U . . .
C16B C 0.8414(3) 0.5571(3) 0.2723(7) 0.0334(13) Uani 1 1 d . . . . .
H16D H 0.8120 0.5611 0.1878 0.050 Uiso 1 1 calc R U . . .
H16E H 0.8770 0.5852 0.2529 0.050 Uiso 1 1 calc R U . . .
H16F H 0.8236 0.5744 0.3624 0.050 Uiso 1 1 calc R U . . .
C17B C 1.0005(2) 0.5510(3) 0.2324(5) 0.0195(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
NiA O1A 2.020(3) . ?
NiA N1A 2.075(4) . ?
NiA N4A 2.118(4) . ?
NiA N2A 2.124(4) . ?
NiA N4A 2.221(4) 3_666 ?
NiA N3A 2.225(4) . ?
Br1A C4A 1.909(4) . ?
O1A C1A 1.287(6) . ?
O2A C2A 1.364(5) . ?
O2A C7A 1.435(6) . ?
O3A C17A 1.196(7) . ?
N1A C8A 1.291(6) . ?
N1A C9A 1.478(6) . ?
N2A C12A 1.485(6) . ?
N2A C11A 1.487(6) . ?
N2A H2A 0.85(6) . ?
N3A C16A 1.473(7) . ?
N3A C15A 1.483(6) . ?
N3A C14A 1.496(7) . ?
N4A C17A 1.169(6) . ?
N4A NiA 2.221(4) 3_666 ?
C1A C6A 1.415(6) . ?
C1A C2A 1.450(6) . ?
C2A C3A 1.366(7) . ?
C3A C4A 1.406(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.357(6) . ?
C5A C6A 1.417(6) . ?
C5A H5A 0.9500 . ?
C6A C8A 1.445(6) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.515(7) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.524(7) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.524(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.516(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
NiB O1B 2.011(3) . ?
NiB N1B 2.059(4) . ?
NiB N4B 2.091(4) . ?
NiB N2B 2.117(4) . ?
NiB N3B 2.227(4) . ?
NiB N4B 2.235(4) 3_766 ?
Br1B C4B 1.910(5) . ?
O1B C1B 1.287(6) . ?
O2B C2B 1.375(6) . ?
O2B C7B 1.434(6) . ?
O3B C17B 1.199(6) . ?
N1B C8B 1.289(6) . ?
N1B C9B 1.474(6) . ?
N2B C11B 1.481(6) . ?
N2B C12B 1.483(6) . ?
N2B H2B 0.87(5) . ?
N3B C15B 1.477(6) . ?
N3B C16B 1.480(7) . ?
N3B C14B 1.497(6) . ?
N4B C17B 1.176(6) . ?
N4B NiB 2.235(4) 3_766 ?
C1B C6B 1.416(7) . ?
C1B C2B 1.443(7) . ?
C2B C3B 1.373(7) . ?
C3B C4B 1.398(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.357(7) . ?
C5B C6B 1.427(6) . ?
C5B H5B 0.9500 . ?
C6B C8B 1.442(7) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.518(7) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B C11B 1.512(7) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.524(7) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.519(7) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A NiA N1A 90.38(14) . . ?
O1A NiA N4A 85.02(14) . . ?
N1A NiA N4A 170.43(15) . . ?
O1A NiA N2A 171.93(15) . . ?
N1A NiA N2A 94.80(15) . . ?
N4A NiA N2A 88.93(15) . . ?
O1A NiA N4A 85.94(14) . 3_666 ?
N1A NiA N4A 90.31(15) . 3_666 ?
N4A NiA N4A 81.01(16) . 3_666 ?
N2A NiA N4A 87.85(15) . 3_666 ?
O1A NiA N3A 91.99(15) . . ?
N1A NiA N3A 95.74(15) . . ?
N4A NiA N3A 92.81(15) . . ?
N2A NiA N3A 93.63(16) . . ?
N4A NiA N3A 173.62(15) 3_666 . ?
C1A O1A NiA 128.5(3) . . ?
C2A O2A C7A 115.9(4) . . ?
C8A N1A C9A 114.2(4) . . ?
C8A N1A NiA 123.8(3) . . ?
C9A N1A NiA 121.7(3) . . ?
C12A N2A C11A 108.4(4) . . ?
C12A N2A NiA 116.0(3) . . ?
C11A N2A NiA 121.7(3) . . ?
C12A N2A H2A 103(4) . . ?
C11A N2A H2A 106(4) . . ?
NiA N2A H2A 99(4) . . ?
C16A N3A C15A 107.3(4) . . ?
C16A N3A C14A 108.9(4) . . ?
C15A N3A C14A 106.9(4) . . ?
C16A N3A NiA 110.9(3) . . ?
C15A N3A NiA 109.5(3) . . ?
C14A N3A NiA 113.1(3) . . ?
C17A N4A NiA 136.8(4) . . ?
C17A N4A NiA 122.5(4) . 3_666 ?
NiA N4A NiA 98.99(15) . 3_666 ?
O1A C1A C6A 125.4(4) . . ?
O1A C1A C2A 118.5(4) . . ?
C6A C1A C2A 116.1(4) . . ?
O2A C2A C3A 124.4(4) . . ?
O2A C2A C1A 113.7(4) . . ?
C3A C2A C1A 121.8(4) . . ?
C2A C3A C4A 119.6(4) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C5A C4A C3A 121.3(4) . . ?
C5A C4A Br1A 120.0(3) . . ?
C3A C4A Br1A 118.7(3) . . ?
C4A C5A C6A 120.0(4) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C5A 121.1(4) . . ?
C1A C6A C8A 123.5(4) . . ?
C5A C6A C8A 115.3(4) . . ?
O2A C7A H7A1 109.5 . . ?
O2A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
O2A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N1A C8A C6A 128.1(4) . . ?
N1A C8A H8A 115.9 . . ?
C6A C8A H8A 115.9 . . ?
N1A C9A C10A 113.0(4) . . ?
N1A C9A H9A1 109.0 . . ?
C10A C9A H9A1 109.0 . . ?
N1A C9A H9A2 109.0 . . ?
C10A C9A H9A2 109.0 . . ?
H9A1 C9A H9A2 107.8 . . ?
C9A C10A C11A 112.8(4) . . ?
C9A C10A H10A 109.0 . . ?
C11A C10A H10A 109.0 . . ?
C9A C10A H10B 109.0 . . ?
C11A C10A H10B 109.0 . . ?
H10A C10A H10B 107.8 . . ?
N2A C11A C10A 113.7(4) . . ?
N2A C11A H11A 108.8 . . ?
C10A C11A H11A 108.8 . . ?
N2A C11A H11B 108.8 . . ?
C10A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
N2A C12A C13A 113.4(4) . . ?
N2A C12A H12A 108.9 . . ?
C13A C12A H12A 108.9 . . ?
N2A C12A H12B 108.9 . . ?
C13A C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
C14A C13A C12A 115.1(4) . . ?
C14A C13A H13A 108.5 . . ?
C12A C13A H13A 108.5 . . ?
C14A C13A H13B 108.5 . . ?
C12A C13A H13B 108.5 . . ?
H13A C13A H13B 107.5 . . ?
N3A C14A C13A 116.5(4) . . ?
N3A C14A H14A 108.2 . . ?
C13A C14A H14A 108.2 . . ?
N3A C14A H14B 108.2 . . ?
C13A C14A H14B 108.2 . . ?
H14A C14A H14B 107.3 . . ?
N3A C15A H15A 109.5 . . ?
N3A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N3A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O3A C17A N4A 179.1(6) . . ?
O1B NiB N1B 89.78(14) . . ?
O1B NiB N4B 84.82(14) . . ?
N1B NiB N4B 169.62(16) . . ?
O1B NiB N2B 171.25(15) . . ?
N1B NiB N2B 96.54(15) . . ?
N4B NiB N2B 87.98(15) . . ?
O1B NiB N3B 93.44(15) . . ?
N1B NiB N3B 95.60(15) . . ?
N4B NiB N3B 93.58(15) . . ?
N2B NiB N3B 91.96(16) . . ?
O1B NiB N4B 87.07(14) . 3_766 ?
N1B NiB N4B 87.64(15) . 3_766 ?
N4B NiB N4B 83.24(16) . 3_766 ?
N2B NiB N4B 87.16(15) . 3_766 ?
N3B NiB N4B 176.72(15) . 3_766 ?
C1B O1B NiB 129.6(3) . . ?
C2B O2B C7B 116.1(4) . . ?
C8B N1B C9B 114.6(4) . . ?
C8B N1B NiB 124.4(3) . . ?
C9B N1B NiB 121.0(3) . . ?
C11B N2B C12B 109.8(4) . . ?
C11B N2B NiB 120.1(3) . . ?
C12B N2B NiB 115.7(3) . . ?
C11B N2B H2B 104(3) . . ?
C12B N2B H2B 98(3) . . ?
NiB N2B H2B 106(3) . . ?
C15B N3B C16B 107.4(4) . . ?
C15B N3B C14B 108.7(4) . . ?
C16B N3B C14B 107.3(4) . . ?
C15B N3B NiB 111.9(3) . . ?
C16B N3B NiB 108.2(3) . . ?
C14B N3B NiB 113.1(3) . . ?
C17B N4B NiB 141.5(4) . . ?
C17B N4B NiB 121.7(3) . 3_766 ?
NiB N4B NiB 96.76(16) . 3_766 ?
O1B C1B C6B 124.4(4) . . ?
O1B C1B C2B 119.3(4) . . ?
C6B C1B C2B 116.2(4) . . ?
C3B C2B O2B 125.0(4) . . ?
C3B C2B C1B 122.3(5) . . ?
O2B C2B C1B 112.7(4) . . ?
C2B C3B C4B 119.0(5) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B H3B 120.5 . . ?
C5B C4B C3B 122.0(5) . . ?
C5B C4B Br1B 119.7(4) . . ?
C3B C4B Br1B 118.3(4) . . ?
C4B C5B C6B 119.7(5) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C1B C6B C5B 120.7(4) . . ?
C1B C6B C8B 123.1(4) . . ?
C5B C6B C8B 116.1(4) . . ?
O2B C7B H7B1 109.5 . . ?
O2B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
O2B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N1B C8B C6B 128.2(4) . . ?
N1B C8B H8B 115.9 . . ?
C6B C8B H8B 115.9 . . ?
N1B C9B C10B 115.5(4) . . ?
N1B C9B H9B1 108.4 . . ?
C10B C9B H9B1 108.4 . . ?
N1B C9B H9B2 108.4 . . ?
C10B C9B H9B2 108.4 . . ?
H9B1 C9B H9B2 107.5 . . ?
C11B C10B C9B 114.2(4) . . ?
C11B C10B H10C 108.7 . . ?
C9B C10B H10C 108.7 . . ?
C11B C10B H10D 108.7 . . ?
C9B C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N2B C11B C10B 113.7(4) . . ?
N2B C11B H11C 108.8 . . ?
C10B C11B H11C 108.8 . . ?
N2B C11B H11D 108.8 . . ?
C10B C11B H11D 108.8 . . ?
H11C C11B H11D 107.7 . . ?
N2B C12B C13B 113.1(4) . . ?
N2B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
N2B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C14B C13B C12B 115.2(4) . . ?
C14B C13B H13C 108.5 . . ?
C12B C13B H13C 108.5 . . ?
C14B C13B H13D 108.5 . . ?
C12B C13B H13D 108.5 . . ?
H13C C13B H13D 107.5 . . ?
N3B C14B C13B 115.8(4) . . ?
N3B C14B H14C 108.3 . . ?
C13B C14B H14C 108.3 . . ?
N3B C14B H14D 108.3 . . ?
C13B C14B H14D 108.3 . . ?
H14C C14B H14D 107.4 . . ?
N3B C15B H15D 109.5 . . ?
N3B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N3B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N3B C16B H16D 109.5 . . ?
N3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N4B C17B O3B 178.9(6) . . ?

_refine_diff_density_max         1.178
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2238078'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-01-26 deposited with the CCDC.	2023-03-24 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            'C36 H58 N14 Ni2 O4'
_chemical_formula_weight         868.38

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                   11.8236(3)
_cell_length_b                   18.2885(4)
_cell_length_c                   10.8047(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.0530(10)
_cell_angle_gamma                90
_cell_volume                     2116.55(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    462
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.16

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.944
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34956
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4895
_reflns_number_gt                4170
_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 Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0329P)²+0.6979P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4895
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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 0.44895(2) 0.42792(2) 0.05960(2) 0.02648(7) Uani 1 1 d . . . . .
O1 O 0.63175(10) 0.40683(7) 0.16937(11) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.87580(11) 0.39281(8) 0.26500(13) 0.0494(3) Uani 1 1 d . . . . .
N6 N 0.5039(2) 0.60138(11) 0.2985(2) 0.0704(6) Uani 1 1 d . . . . .
C15 C 0.8392(2) 0.39806(14) 0.58731(19) 0.0607(6) Uani 1 1 d . . . . .
H15 H 0.887320 0.395458 0.681126 0.073 Uiso 1 1 calc R U . . .
N3 N 0.41812(12) 0.42321(7) 0.23338(13) 0.0314(3) Uani 1 1 d . . . . .
N2 N 0.26649(12) 0.46438(8) -0.07058(13) 0.0316(3) Uani 1 1 d . . . . .
N7 N -0.0145(3) 0.80245(17) -0.5010(4) 0.1226(11) Uani 1 1 d . . . . .
N4 N 0.49635(13) 0.54493(8) 0.10074(13) 0.0317(3) Uani 1 1 d . . . . .
C11 C 0.69328(15) 0.40444(9) 0.30128(15) 0.0316(3) Uani 1 1 d . . . . .
C12 C 0.82616(15) 0.39673(10) 0.35888(17) 0.0380(4) Uani 1 1 d . . . . .
C14 C 0.89596(17) 0.39443(12) 0.49755(19) 0.0520(5) Uani 1 1 d . . . . .
H14 H 0.982338 0.390379 0.532247 0.062 Uiso 1 1 calc R U . . .
C16 C 0.71352(19) 0.40542(12) 0.53689(18) 0.0497(5) Uani 1 1 d . . . . .
H16 H 0.675962 0.408146 0.596952 0.060 Uiso 1 1 calc R U . . .
C10 C 0.63830(16) 0.40904(9) 0.39425(16) 0.0347(4) Uani 1 1 d . . . . .
C9 C 0.50633(16) 0.41910(9) 0.35439(16) 0.0342(4) Uani 1 1 d . . . . .
H9 H 0.482120 0.423115 0.425552 0.041 Uiso 1 1 calc R U . . .
C8 C 0.29241(16) 0.43431(10) 0.22724(18) 0.0405(4) Uani 1 1 d . . . . .
H8A H 0.299907 0.445602 0.318117 0.049 Uiso 1 1 calc R U . . .
H8B H 0.245347 0.389218 0.197910 0.049 Uiso 1 1 calc R U . . .
C7 C 0.22098(16) 0.49538(10) 0.13057(18) 0.0412(4) Uani 1 1 d . . . . .
H7A H 0.152204 0.510133 0.151487 0.049 Uiso 1 1 calc R U . . .
H7B H 0.275924 0.537174 0.146629 0.049 Uiso 1 1 calc R U . . .
C6 C 0.16971(16) 0.47489(11) -0.01897(18) 0.0429(4) Uani 1 1 d . . . . .
H6A H 0.122047 0.430038 -0.033086 0.052 Uiso 1 1 calc R U . . .
H6B H 0.112813 0.512943 -0.072354 0.052 Uiso 1 1 calc R U . . .
C5 C 0.20893(16) 0.42823(10) -0.20628(17) 0.0395(4) Uani 1 1 d . . . . .
H5A H 0.259806 0.437957 -0.255135 0.047 Uiso 1 1 calc R U . . .
H5B H 0.127126 0.449330 -0.258582 0.047 Uiso 1 1 calc R U . . .
C4 C 0.19543(17) 0.34632(10) -0.19689(19) 0.0474(5) Uani 1 1 d . . . . .
H4A H 0.157564 0.336686 -0.134531 0.057 Uiso 1 1 calc R U . . .
H4B H 0.138850 0.328211 -0.286150 0.057 Uiso 1 1 calc R U . . .
C3 C 0.31611(17) 0.30415(10) -0.14933(17) 0.0416(4) Uani 1 1 d . . . . .
H3A H 0.296156 0.252598 -0.165919 0.050 Uiso 1 1 calc R U . . .
H3B H 0.358542 0.318562 -0.205137 0.050 Uiso 1 1 calc R U . . .
N1 N 0.40421(13) 0.31338(7) -0.00362(14) 0.0344(3) Uani 1 1 d . . . . .
C2 C 0.3536(2) 0.27561(11) 0.0823(2) 0.0520(5) Uani 1 1 d . . . . .
H2A H 0.341400 0.224813 0.057811 0.078 Uiso 1 1 calc R U . . .
H2B H 0.275139 0.297209 0.068582 0.078 Uiso 1 1 calc R U . . .
H2C H 0.411198 0.280175 0.176655 0.078 Uiso 1 1 calc R U . . .
C1 C 0.52015(19) 0.27527(12) 0.0146(2) 0.0589(6) Uani 1 1 d . . . . .
H1A H 0.579388 0.278488 0.108547 0.088 Uiso 1 1 calc R U . . .
H1B H 0.554466 0.297704 -0.042226 0.088 Uiso 1 1 calc R U . . .
H1C H 0.502066 0.224826 -0.010504 0.088 Uiso 1 1 calc R U . . .
C13 C 1.00775(18) 0.38684(16) 0.3168(2) 0.0714(7) Uani 1 1 d . . . . .
H13A H 1.046050 0.428765 0.372140 0.107 Uiso 1 1 calc R U . . .
H13B H 1.031272 0.384388 0.242025 0.107 Uiso 1 1 calc R U . . .
H13C H 1.035058 0.343321 0.371081 0.107 Uiso 1 1 calc R U . . .
N5 N 0.50094(14) 0.57406(8) 0.20116(15) 0.0383(3) Uani 1 1 d . . . . .
C17 C 0.0857(3) 0.79886(15) -0.4779(3) 0.0839(8) Uani 1 1 d . . . . .
C18 C 0.2155(3) 0.79501(17) -0.4546(4) 0.1083(12) Uani 1 1 d . . . . .
H18A H 0.233187 0.747194 -0.478645 0.162 Uiso 1 1 calc R U . . .
H18B H 0.267803 0.804294 -0.359975 0.162 Uiso 1 1 calc R U . . .
H18C H 0.231615 0.830993 -0.509869 0.162 Uiso 1 1 calc R U . . .
H2 H 0.289(4) 0.507(2) -0.084(4) 0.162 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0139(11) . ?
Ni1 N3 2.0604(13) . ?
Ni1 N2 2.1230(13) . ?
Ni1 N4 2.1483(13) 3_665 ?
Ni1 N1 2.1973(14) . ?
Ni1 N4 2.2092(14) . ?
O1 C11 1.2978(18) . ?
O2 C12 1.372(2) . ?
O2 C13 1.421(2) . ?
N6 N5 1.152(2) . ?
C15 C16 1.356(3) . ?
C15 C14 1.395(3) . ?
C15 H15 0.9300 . ?
N3 C9 1.284(2) . ?
N3 C8 1.474(2) . ?
N2 C6 1.483(2) . ?
N2 C5 1.485(2) . ?
N2 H2 0.86(4) . ?
N7 C17 1.104(3) . ?
N4 N5 1.1892(19) . ?
C11 C10 1.411(2) . ?
C11 C12 1.431(2) . ?
C12 C14 1.371(2) . ?
C14 H14 0.9300 . ?
C16 C10 1.418(2) . ?
C16 H16 0.9300 . ?
C10 C9 1.444(2) . ?
C9 H9 0.9300 . ?
C8 C7 1.518(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C6 1.513(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.515(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.508(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 N1 1.484(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 C2 1.473(2) . ?
N1 C1 1.475(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 C18 1.448(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N3 90.87(5) . . ?
O1 Ni1 N2 170.53(5) . . ?
N3 Ni1 N2 95.43(5) . . ?
O1 Ni1 N4 84.53(5) . 3_665 ?
N3 Ni1 N4 167.00(5) . 3_665 ?
N2 Ni1 N4 87.80(5) . 3_665 ?
O1 Ni1 N1 93.30(5) . . ?
N3 Ni1 N1 97.54(5) . . ?
N2 Ni1 N1 92.88(5) . . ?
N4 Ni1 N1 94.86(5) 3_665 . ?
O1 Ni1 N4 87.10(5) . . ?
N3 Ni1 N4 89.13(5) . . ?
N2 Ni1 N4 85.93(5) . . ?
N4 Ni1 N4 78.52(5) 3_665 . ?
N1 Ni1 N4 173.31(5) . . ?
C11 O1 Ni1 128.02(11) . . ?
C12 O2 C13 117.07(15) . . ?
C16 C15 C14 119.56(17) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C9 N3 C8 115.01(14) . . ?
C9 N3 Ni1 123.35(12) . . ?
C8 N3 Ni1 121.17(10) . . ?
C6 N2 C5 108.97(13) . . ?
C6 N2 Ni1 121.41(10) . . ?
C5 N2 Ni1 115.25(11) . . ?
C6 N2 H2 107(3) . . ?
C5 N2 H2 106(3) . . ?
Ni1 N2 H2 96(3) . . ?
N5 N4 Ni1 135.99(12) . 3_665 ?
N5 N4 Ni1 121.82(11) . . ?
Ni1 N4 Ni1 101.48(5) 3_665 . ?
O1 C11 C10 124.52(15) . . ?
O1 C11 C12 118.85(15) . . ?
C10 C11 C12 116.62(14) . . ?
C14 C12 O2 123.93(16) . . ?
C14 C12 C11 121.34(17) . . ?
O2 C12 C11 114.72(14) . . ?
C12 C14 C15 120.94(17) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C16 C10 121.18(19) . . ?
C15 C16 H16 119.4 . . ?
C10 C16 H16 119.4 . . ?
C11 C10 C16 120.34(16) . . ?
C11 C10 C9 124.10(14) . . ?
C16 C10 C9 115.55(16) . . ?
N3 C9 C10 128.35(15) . . ?
N3 C9 H9 115.8 . . ?
C10 C9 H9 115.8 . . ?
N3 C8 C7 112.89(14) . . ?
N3 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C6 C7 C8 114.03(16) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N2 C6 C7 114.19(14) . . ?
N2 C6 H6A 108.7 . . ?
C7 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N2 C5 C4 113.04(14) . . ?
N2 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C3 C4 C5 114.66(15) . . ?
C3 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N1 C3 C4 116.17(15) . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C2 N1 C1 107.28(16) . . ?
C2 N1 C3 108.99(14) . . ?
C1 N1 C3 106.45(14) . . ?
C2 N1 Ni1 111.09(11) . . ?
C1 N1 Ni1 108.73(11) . . ?
C3 N1 Ni1 113.99(10) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 N5 N4 178.80(19) . . ?
N7 C17 C18 177.1(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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C11 C10 7.0(2) . . . . ?
Ni1 O1 C11 C12 -172.87(11) . . . . ?
C13 O2 C12 C14 -0.7(3) . . . . ?
C13 O2 C12 C11 178.58(18) . . . . ?
O1 C11 C12 C14 179.53(17) . . . . ?
C10 C11 C12 C14 -0.4(3) . . . . ?
O1 C11 C12 O2 0.2(2) . . . . ?
C10 C11 C12 O2 -179.71(15) . . . . ?
O2 C12 C14 C15 -179.4(2) . . . . ?
C11 C12 C14 C15 1.3(3) . . . . ?
C16 C15 C14 C12 -1.3(4) . . . . ?
C14 C15 C16 C10 0.4(4) . . . . ?
O1 C11 C10 C16 179.59(17) . . . . ?
C12 C11 C10 C16 -0.5(2) . . . . ?
O1 C11 C10 C9 -1.8(3) . . . . ?
C12 C11 C10 C9 178.08(16) . . . . ?
C15 C16 C10 C11 0.5(3) . . . . ?
C15 C16 C10 C9 -178.2(2) . . . . ?
C8 N3 C9 C10 -179.50(16) . . . . ?
Ni1 N3 C9 C10 -7.3(2) . . . . ?
C11 C10 C9 N3 2.3(3) . . . . ?
C16 C10 C9 N3 -179.02(17) . . . . ?
C9 N3 C8 C7 131.64(16) . . . . ?
Ni1 N3 C8 C7 -40.71(19) . . . . ?
N3 C8 C7 C6 75.96(19) . . . . ?
C5 N2 C6 C7 166.96(15) . . . . ?
Ni1 N2 C6 C7 29.4(2) . . . . ?
C8 C7 C6 N2 -69.1(2) . . . . ?
C6 N2 C5 C4 -80.46(18) . . . . ?
Ni1 N2 C5 C4 60.03(18) . . . . ?
N2 C5 C4 C3 -73.0(2) . . . . ?
C5 C4 C3 N1 70.5(2) . . . . ?
C4 C3 N1 C2 71.63(19) . . . . ?
C4 C3 N1 C1 -172.96(16) . . . . ?
C4 C3 N1 Ni1 -53.09(18) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.044

