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

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

data_f1
_database_code_depnum_ccdc_archive 'CCDC 2059601'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 Cl2 N14 Ni2 O8'
_chemical_formula_weight         897.12

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   8.2434(4)
_cell_length_b                   13.7798(7)
_cell_length_c                   16.7261(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.059(3)
_cell_angle_gamma                90
_cell_volume                     1889.34(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.12

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.942
_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      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            16252
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.919
_diffrn_reflns_theta_max         27.174
_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             4197
_reflns_number_gt                2927
_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)+(0.0424P)²+0.7677P] 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         4197
_refine_ls_number_parameters     249
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0912
_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
Ni1 Ni 0.85736(5) 0.16737(3) 0.00969(2) 0.01570(12) Uani 1 1 d . . . . .
N1 N 0.7537(3) 0.10725(19) -0.10110(15) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.6128(3) 0.2004(2) 0.01236(16) 0.0189(6) Uani 1 1 d . . . . .
N3 N 0.9189(3) 0.2083(2) 0.13012(16) 0.0176(6) Uani 1 1 d D . . . .
N4 N 0.9389(3) 0.3008(2) -0.03721(15) 0.0186(6) Uani 1 1 d . . . . .
N5 N 1.0957(3) 0.1134(2) 0.00117(17) 0.0230(6) Uani 1 1 d . . . . .
N6 N 1.1467(3) 0.0427(2) -0.02775(16) 0.0184(6) Uani 1 1 d . . . . .
N7 N 1.2034(3) -0.0256(2) -0.05685(16) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.8228(4) 0.0572(2) -0.15742(19) 0.0207(7) Uani 1 1 d . . . . .
H1 H 0.938496 0.055217 -0.154415 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7339(4) 0.0086(3) -0.21952(19) 0.0243(8) Uani 1 1 d . . . . .
H2 H 0.787923 -0.026151 -0.257990 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5655(4) 0.0109(3) -0.2252(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.502118 -0.022086 -0.267482 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4912(4) 0.0622(3) -0.1682(2) 0.0233(8) Uani 1 1 d . . . . .
H4 H 0.375665 0.065242 -0.170471 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5883(4) 0.1090(2) -0.10782(19) 0.0189(7) Uani 1 1 d . . . . .
C6 C 0.5190(4) 0.1625(2) -0.04369(19) 0.0215(7) Uani 1 1 d . . . . .
H6 H 0.404124 0.168742 -0.044291 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5412(4) 0.2499(3) 0.0776(2) 0.0262(8) Uani 1 1 d . . . . .
H7A H 0.424380 0.232298 0.075675 0.031 Uiso 1 1 calc R U . . .
H7B H 0.548125 0.320927 0.069785 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6268(4) 0.2234(3) 0.1594(2) 0.0257(8) Uani 1 1 d . . . . .
H8A H 0.562588 0.249128 0.201433 0.031 Uiso 1 1 calc R U . . .
H8B H 0.629390 0.151825 0.164492 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7995(4) 0.2616(3) 0.1744(2) 0.0230(7) Uani 1 1 d . . . . .
H9A H 0.799993 0.330874 0.158603 0.028 Uiso 1 1 calc R U . . .
H9B H 0.835128 0.257931 0.232709 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0828(4) 0.2540(2) 0.14565(19) 0.0208(7) Uani 1 1 d . . . . .
H10A H 1.166622 0.207138 0.131978 0.025 Uiso 1 1 calc R U . . .
H10B H 1.104413 0.269175 0.203644 0.025 Uiso 1 1 calc R U . . .
C11 C 1.0976(4) 0.3469(2) 0.0972(2) 0.0218(7) Uani 1 1 d . . . . .
H11A H 1.006675 0.390516 0.107364 0.026 Uiso 1 1 calc R U . . .
H11B H 1.200472 0.379725 0.117671 0.026 Uiso 1 1 calc R U . . .
C12 C 1.0961(4) 0.3343(3) 0.00697(18) 0.0209(7) Uani 1 1 d . . . . .
H12A H 1.125532 0.397211 -0.016191 0.025 Uiso 1 1 calc R U . . .
H12B H 1.182231 0.287147 -0.003078 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9719(4) 0.2868(3) -0.1217(2) 0.0286(8) Uani 1 1 d . . . . .
H13A H 0.869226 0.273908 -0.155121 0.043 Uiso 1 1 calc R U . . .
H13B H 1.046060 0.231725 -0.125045 0.043 Uiso 1 1 calc R U . . .
H13C H 1.022277 0.345611 -0.140960 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8158(4) 0.3784(3) -0.0366(2) 0.0292(8) Uani 1 1 d . . . . .
H14A H 0.858316 0.438154 -0.058440 0.044 Uiso 1 1 calc R U . . .
H14B H 0.791291 0.389880 0.018657 0.044 Uiso 1 1 calc R U . . .
H14C H 0.715980 0.358808 -0.069741 0.044 Uiso 1 1 calc R U . . .
H3A H 0.928(4) 0.1481(12) 0.150(2) 0.035 Uiso 1 1 d D U . . .
Cl1 Cl 1.10815(9) -0.04494(6) -0.33672(5) 0.0238(2) Uani 1 1 d . . . . .
O3 O 1.2568(3) -0.0141(2) -0.36592(15) 0.0337(6) Uani 1 1 d . . . . .
O4 O 1.1248(3) -0.0356(2) -0.25068(15) 0.0396(7) Uani 1 1 d . . . . .
O1 O 0.9761(3) 0.0144(2) -0.37115(17) 0.0380(7) Uani 1 1 d . . . . .
O2 O 1.0784(4) -0.1447(2) -0.35840(19) 0.0529(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.072(3) . ?
Ni1 N3 2.102(3) . ?
Ni1 N5 2.120(3) . ?
Ni1 N1 2.125(3) . ?
Ni1 N4 2.135(3) . ?
Ni1 N7 2.185(3) 3_755 ?
N1 C1 1.342(4) . ?
N1 C5 1.357(4) . ?
N2 C6 1.263(4) . ?
N2 C7 1.463(4) . ?
N3 C9 1.487(4) . ?
N3 C10 1.488(4) . ?
N3 H3A 0.894(10) . ?
N4 C14 1.476(4) . ?
N4 C13 1.480(4) . ?
N4 C12 1.495(4) . ?
N5 N6 1.184(4) . ?
N6 N7 1.178(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.466(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.516(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.527(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 O3 1.431(2) . ?
Cl1 O1 1.433(3) . ?
Cl1 O2 1.436(3) . ?
Cl1 O4 1.437(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N3 93.30(10) . . ?
N2 Ni1 N5 171.66(11) . . ?
N3 Ni1 N5 91.55(10) . . ?
N2 Ni1 N1 78.57(10) . . ?
N3 Ni1 N1 167.04(10) . . ?
N5 Ni1 N1 95.43(10) . . ?
N2 Ni1 N4 99.43(10) . . ?
N3 Ni1 N4 93.88(10) . . ?
N5 Ni1 N4 86.99(11) . . ?
N1 Ni1 N4 97.38(10) . . ?
N2 Ni1 N7 85.85(10) . 3_755 ?
N3 Ni1 N7 86.30(10) . 3_755 ?
N5 Ni1 N7 87.70(11) . 3_755 ?
N1 Ni1 N7 83.09(10) . 3_755 ?
N4 Ni1 N7 174.69(10) . 3_755 ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Ni1 130.6(2) . . ?
C5 N1 Ni1 111.9(2) . . ?
C6 N2 C7 118.8(3) . . ?
C6 N2 Ni1 114.5(2) . . ?
C7 N2 Ni1 126.1(2) . . ?
C9 N3 C10 109.9(3) . . ?
C9 N3 Ni1 120.3(2) . . ?
C10 N3 Ni1 113.81(19) . . ?
C9 N3 H3A 108(2) . . ?
C10 N3 H3A 107(2) . . ?
Ni1 N3 H3A 96(2) . . ?
C14 N4 C13 107.2(3) . . ?
C14 N4 C12 109.5(3) . . ?
C13 N4 C12 106.0(2) . . ?
C14 N4 Ni1 112.2(2) . . ?
C13 N4 Ni1 109.6(2) . . ?
C12 N4 Ni1 112.00(19) . . ?
N6 N5 Ni1 133.5(2) . . ?
N7 N6 N5 177.2(3) . . ?
N6 N7 Ni1 116.7(2) . 3_755 ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 122.0(3) . . ?
N2 C6 C5 119.7(3) . . ?
N2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C8 112.0(3) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 114.0(3) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C9 C8 113.9(3) . . ?
N3 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
N3 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C11 112.6(3) . . ?
N3 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N3 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C10 116.1(3) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N4 C12 C11 116.3(3) . . ?
N4 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
N4 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 Cl1 O1 109.58(16) . . ?
O3 Cl1 O2 109.13(18) . . ?
O1 Cl1 O2 110.04(17) . . ?
O3 Cl1 O4 108.70(16) . . ?
O1 Cl1 O4 109.85(16) . . ?
O2 Cl1 O4 109.52(18) . . ?

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_f1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2059603'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 Cl2 N14 Ni2 O8'
_chemical_formula_weight         945.16

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   8.1790(6)
_cell_length_b                   27.2301(18)
_cell_length_c                   9.5177(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.369(3)
_cell_angle_gamma                90
_cell_volume                     2085.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    424
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      26.14

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.096
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_T_max  0.7458
_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            27011
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         29.193
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5580
_reflns_number_gt                4182
_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)+(0.0300P)²+0.7378P] 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         5580
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.68304(3) 0.11350(2) 0.66806(3) 0.01800(7) Uani 1 1 d . . . . .
N1 N 0.7225(2) 0.06380(6) 0.84415(18) 0.0235(4) Uani 1 1 d . . . . .
N2 N 0.6104(2) 0.15548(6) 0.82746(19) 0.0243(4) Uani 1 1 d . . . . .
N3 N 0.6013(2) 0.16429(6) 0.50613(19) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.93552(19) 0.14075(6) 0.69407(18) 0.0217(4) Uani 1 1 d . . . . .
N5 N 0.4379(2) 0.08324(6) 0.62448(19) 0.0257(4) Uani 1 1 d . . . . .
N6 N 0.2129(2) 0.02412(6) 0.5479(2) 0.0297(4) Uani 1 1 d . . . . .
N7 N 0.2575(2) -0.05960(6) 0.46748(18) 0.0241(4) Uani 1 1 d . . . . .
C1 C 0.7735(3) 0.01703(8) 0.8497(2) 0.0294(5) Uani 1 1 d . . . . .
H1 H 0.811539 0.003668 0.769226 0.035 Uiso 1 1 calc R U . . .
C2 C 0.7732(3) -0.01267(8) 0.9672(3) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.810188 -0.045737 0.967314 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7186(4) 0.00639(10) 1.0834(3) 0.0494(7) Uani 1 1 d . . . . .
H3 H 0.718155 -0.013246 1.165882 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6640(3) 0.05460(9) 1.0798(3) 0.0437(6) Uani 1 1 d . . . . .
H4 H 0.624779 0.068516 1.159081 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6678(3) 0.08194(8) 0.9583(2) 0.0282(5) Uani 1 1 d . . . . .
C6 C 0.6061(3) 0.13266(8) 0.9428(2) 0.0305(5) Uani 1 1 d . . . . .
H6 H 0.563529 0.148141 1.018188 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5422(3) 0.20554(7) 0.8114(3) 0.0318(5) Uani 1 1 d . . . . .
H7A H 0.634213 0.229565 0.832503 0.038 Uiso 1 1 calc R U . . .
H7B H 0.467288 0.210737 0.880931 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4469(3) 0.21419(8) 0.6614(3) 0.0341(5) Uani 1 1 d . . . . .
H8A H 0.360954 0.188357 0.639026 0.041 Uiso 1 1 calc R U . . .
H8B H 0.388712 0.246136 0.659611 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5511(3) 0.21438(7) 0.5451(3) 0.0300(5) Uani 1 1 d . . . . .
H9A H 0.487201 0.230372 0.459028 0.036 Uiso 1 1 calc R U . . .
H9B H 0.652293 0.234214 0.577487 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7057(3) 0.16699(8) 0.3942(2) 0.0313(5) Uani 1 1 d . . . . .
H10A H 0.654655 0.190404 0.319498 0.038 Uiso 1 1 calc R U . . .
H10B H 0.707866 0.134303 0.349076 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8823(3) 0.18300(8) 0.4514(2) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.878826 0.214660 0.501933 0.039 Uiso 1 1 calc R U . . .
H11B H 0.939125 0.188894 0.369468 0.039 Uiso 1 1 calc R U . . .
C12 C 0.9855(2) 0.14711(8) 0.5521(2) 0.0278(5) Uani 1 1 d . . . . .
H12A H 0.980364 0.114659 0.504600 0.033 Uiso 1 1 calc R U . . .
H12B H 1.102713 0.158115 0.567801 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9622(2) 0.18719(7) 0.7755(2) 0.0296(5) Uani 1 1 d . . . . .
H13A H 0.937283 0.182166 0.871446 0.044 Uiso 1 1 calc R U . . .
H13B H 0.888776 0.212640 0.726142 0.044 Uiso 1 1 calc R U . . .
H13C H 1.078211 0.197528 0.783022 0.044 Uiso 1 1 calc R U . . .
C14 C 1.0496(2) 0.10412(8) 0.7741(2) 0.0296(5) Uani 1 1 d . . . . .
H14A H 1.164637 0.115270 0.780723 0.044 Uiso 1 1 calc R U . . .
H14B H 1.035206 0.072500 0.724253 0.044 Uiso 1 1 calc R U . . .
H14C H 1.024428 0.100337 0.870391 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3376(2) 0.05440(7) 0.5859(2) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.2432(2) -0.02011(7) 0.5065(2) 0.0208(4) Uani 1 1 d . . . . .
H3A H 0.513(3) 0.1507(8) 0.468(2) 0.025 Uiso 1 1 d . U . . .
Cl1 Cl 0.24120(7) 0.15302(2) 0.19022(6) 0.03416(14) Uani 1 1 d . . . . .
O4 O 0.0775(2) 0.13596(9) 0.1389(2) 0.0716(6) Uani 1 1 d . . . . .
O1 O 0.2420(2) 0.18353(7) 0.3114(2) 0.0543(5) Uani 1 1 d . . . . .
O2 O 0.3542(3) 0.11304(7) 0.2301(2) 0.0653(6) Uani 1 1 d . . . . .
O3 O 0.2990(3) 0.18109(8) 0.0817(2) 0.0747(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N7 2.0693(16) 3_656 ?
Ni1 N2 2.0704(17) . ?
Ni1 N3 2.0892(17) . ?
Ni1 N1 2.1331(17) . ?
Ni1 N5 2.1380(16) . ?
Ni1 N4 2.1662(15) . ?
N1 C1 1.338(2) . ?
N1 C5 1.342(3) . ?
N2 C6 1.268(3) . ?
N2 C7 1.470(2) . ?
N3 C10 1.482(3) . ?
N3 C9 1.491(3) . ?
N3 H3A 0.84(2) . ?
N4 C13 1.479(2) . ?
N4 C14 1.480(2) . ?
N4 C12 1.491(3) . ?
N5 C15 1.147(2) . ?
N6 C16 1.305(2) . ?
N6 C15 1.311(2) . ?
N7 C16 1.150(2) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.469(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 O4 1.418(2) . ?
Cl1 O1 1.4203(17) . ?
Cl1 O3 1.432(2) . ?
Cl1 O2 1.4342(18) . ?

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
N7 Ni1 N2 168.32(7) 3_656 . ?
N7 Ni1 N3 95.15(7) 3_656 . ?
N2 Ni1 N3 94.53(7) . . ?
N7 Ni1 N1 91.17(7) 3_656 . ?
N2 Ni1 N1 78.31(7) . . ?
N3 Ni1 N1 169.35(6) . . ?
N7 Ni1 N5 85.60(6) 3_656 . ?
N2 Ni1 N5 88.40(6) . . ?
N3 Ni1 N5 86.99(7) . . ?
N1 Ni1 N5 84.95(6) . . ?
N7 Ni1 N4 89.31(6) 3_656 . ?
N2 Ni1 N4 96.93(6) . . ?
N3 Ni1 N4 91.69(6) . . ?
N1 Ni1 N4 96.96(6) . . ?
N5 Ni1 N4 174.60(6) . . ?
C1 N1 C5 117.73(18) . . ?
C1 N1 Ni1 129.58(15) . . ?
C5 N1 Ni1 112.16(13) . . ?
C6 N2 C7 118.39(18) . . ?
C6 N2 Ni1 114.87(14) . . ?
C7 N2 Ni1 126.09(14) . . ?
C10 N3 C9 110.73(16) . . ?
C10 N3 Ni1 114.42(13) . . ?
C9 N3 Ni1 119.21(14) . . ?
C10 N3 H3A 106.2(15) . . ?
C9 N3 H3A 104.9(15) . . ?
Ni1 N3 H3A 99.3(15) . . ?
C13 N4 C14 106.65(16) . . ?
C13 N4 C12 109.72(16) . . ?
C14 N4 C12 107.15(15) . . ?
C13 N4 Ni1 113.61(12) . . ?
C14 N4 Ni1 109.12(12) . . ?
C12 N4 Ni1 110.33(12) . . ?
C15 N5 Ni1 156.55(15) . . ?
C16 N6 C15 118.91(17) . . ?
C16 N7 Ni1 155.94(16) . 3_656 ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 C6 115.08(18) . . ?
C4 C5 C6 122.1(2) . . ?
N2 C6 C5 119.01(19) . . ?
N2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N2 C7 C8 111.30(17) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 115.26(18) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N3 C9 C8 113.31(17) . . ?
N3 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N3 C10 C11 113.10(18) . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 115.37(17) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N4 C12 C11 115.87(17) . . ?
N4 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
N4 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 N6 174.3(2) . . ?
N7 C16 N6 175.0(2) . . ?
O4 Cl1 O1 109.72(12) . . ?
O4 Cl1 O3 109.87(14) . . ?
O1 Cl1 O3 108.63(14) . . ?
O4 Cl1 O2 111.45(14) . . ?
O1 Cl1 O2 108.72(12) . . ?
O3 Cl1 O2 108.38(13) . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_f1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2059602'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 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            'C30 H48 Cl2 N10 Ni2 O10'
_chemical_formula_weight         897.10

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   8.3729(9)
_cell_length_b                   13.6040(14)
_cell_length_c                   16.8216(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.390(4)
_cell_angle_gamma                90
_cell_volume                     1910.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    390
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      25.80

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_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            15382
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4222
_reflns_number_gt                2773
_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)+(0.0457P)²+1.2115P] 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         4222
_refine_ls_number_parameters     249
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.66305(5) 0.66780(3) -0.00390(3) 0.02421(14) Uani 1 1 d . . . . .
O1 O 0.7290(3) 0.52155(18) -0.04948(15) 0.0284(6) Uani 1 1 d . . . . .
N1 N 0.7671(3) 0.6091(2) 0.10504(17) 0.0268(7) Uani 1 1 d . . . . .
N2 N 0.9018(4) 0.7031(2) -0.01037(18) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.6023(4) 0.7050(2) -0.12357(18) 0.0277(7) Uani 1 1 d D . . . .
N4 N 0.5782(4) 0.8017(2) 0.04105(18) 0.0334(8) Uani 1 1 d . . . . .
N5 N 0.5558(4) 0.3929(3) -0.01177(19) 0.0403(9) Uani 1 1 d . . . . .
C1 C 0.6988(5) 0.5585(3) 0.1623(2) 0.0325(9) Uani 1 1 d . . . . .
H1 H 0.585324 0.554057 0.159937 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7875(5) 0.5127(3) 0.2243(2) 0.0368(10) Uani 1 1 d . . . . .
H2 H 0.735553 0.476842 0.263289 0.044 Uiso 1 1 calc R U . . .
C3 C 0.9524(5) 0.5197(3) 0.2289(2) 0.0380(10) Uani 1 1 d . . . . .
H3 H 1.015533 0.489435 0.271399 0.046 Uiso 1 1 calc R U . . .
C4 C 1.0235(5) 0.5713(3) 0.1709(2) 0.0345(9) Uani 1 1 d . . . . .
H4 H 1.136770 0.577057 0.172393 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9275(4) 0.6147(3) 0.1103(2) 0.0286(8) Uani 1 1 d . . . . .
C6 C 0.9946(4) 0.6679(3) 0.0450(2) 0.0355(9) Uani 1 1 d . . . . .
H6 H 1.107219 0.675886 0.044343 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9717(5) 0.7538(3) -0.0767(2) 0.0418(11) Uani 1 1 d . . . . .
H7A H 1.086959 0.737387 -0.076267 0.050 Uiso 1 1 calc R U . . .
H7B H 0.962211 0.825756 -0.069647 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8877(5) 0.7242(3) -0.1564(2) 0.0411(11) Uani 1 1 d . . . . .
H8A H 0.949971 0.749730 -0.199704 0.049 Uiso 1 1 calc R U . . .
H8B H 0.887012 0.651588 -0.160248 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7170(4) 0.7612(3) -0.1694(2) 0.0329(9) Uani 1 1 d . . . . .
H9A H 0.713963 0.831275 -0.153625 0.039 Uiso 1 1 calc R U . . .
H9B H 0.682338 0.757111 -0.226912 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4389(4) 0.7480(3) -0.1368(2) 0.0334(9) Uani 1 1 d . . . . .
H10A H 0.359506 0.699350 -0.120871 0.040 Uiso 1 1 calc R U . . .
H10B H 0.416122 0.761532 -0.194374 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4194(5) 0.8418(3) -0.0907(2) 0.0345(9) Uani 1 1 d . . . . .
H11A H 0.316642 0.872703 -0.110113 0.041 Uiso 1 1 calc R U . . .
H11B H 0.506293 0.887547 -0.102849 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4217(5) 0.8307(3) -0.0009(2) 0.0402(10) Uani 1 1 d . . . . .
H12A H 0.388045 0.893924 0.021677 0.048 Uiso 1 1 calc R U . . .
H12B H 0.340699 0.780835 0.010962 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6931(5) 0.8844(3) 0.0359(3) 0.0463(11) Uani 1 1 d . . . . .
H13A H 0.647932 0.943957 0.058057 0.069 Uiso 1 1 calc R U . . .
H13B H 0.712976 0.895731 -0.020011 0.069 Uiso 1 1 calc R U . . .
H13C H 0.794101 0.867920 0.066291 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5489(6) 0.7884(4) 0.1263(2) 0.0524(13) Uani 1 1 d . . . . .
H14A H 0.496361 0.847079 0.145715 0.079 Uiso 1 1 calc R U . . .
H14B H 0.651273 0.778180 0.157568 0.079 Uiso 1 1 calc R U . . .
H14C H 0.479911 0.730997 0.132008 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6367(6) 0.4575(4) -0.0303(3) 0.0548(13) Uani 1 1 d . . . . .
H3A H 0.600(5) 0.6445(15) -0.145(3) 0.066 Uiso 1 1 d D U . . .
Cl1 Cl 0.39990(11) 0.45449(7) 0.32704(6) 0.0366(3) Uani 1 1 d . . . . .
O5 O 0.5208(3) 0.5188(2) 0.3617(2) 0.0566(9) Uani 1 1 d . . . . .
O4 O 0.3732(3) 0.4727(2) 0.24320(18) 0.0504(8) Uani 1 1 d . . . . .
O3 O 0.2547(4) 0.4741(3) 0.36305(19) 0.0612(10) Uani 1 1 d . . . . .
O2 O 0.4488(5) 0.3558(3) 0.3391(3) 0.0937(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.045(3) 3_665 ?
Ni1 N2 2.067(3) . ?
Ni1 N3 2.100(3) . ?
Ni1 N4 2.116(3) . ?
Ni1 N1 2.124(3) . ?
Ni1 O1 2.217(2) . ?
O1 C15 1.224(6) . ?
N1 C5 1.341(4) . ?
N1 C1 1.346(4) . ?
N2 C6 1.261(5) . ?
N2 C7 1.471(5) . ?
N3 C9 1.488(4) . ?
N3 C10 1.489(5) . ?
N3 H3A 0.896(10) . ?
N4 C14 1.485(5) . ?
N4 C13 1.487(5) . ?
N4 C12 1.493(5) . ?
N5 C15 1.167(6) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.463(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.520(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 O2 1.413(3) . ?
Cl1 O3 1.424(3) . ?
Cl1 O5 1.428(3) . ?
Cl1 O4 1.432(3) . ?

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
N5 Ni1 N2 168.60(13) 3_665 . ?
N5 Ni1 N3 93.86(12) 3_665 . ?
N2 Ni1 N3 93.31(12) . . ?
N5 Ni1 N4 88.43(14) 3_665 . ?
N2 Ni1 N4 99.89(13) . . ?
N3 Ni1 N4 94.10(12) . . ?
N5 Ni1 N1 92.83(12) 3_665 . ?
N2 Ni1 N1 78.35(12) . . ?
N3 Ni1 N1 166.17(12) . . ?
N4 Ni1 N1 98.16(11) . . ?
N5 Ni1 O1 86.08(12) 3_665 . ?
N2 Ni1 O1 85.56(11) . . ?
N3 Ni1 O1 86.19(11) . . ?
N4 Ni1 O1 174.51(11) . . ?
N1 Ni1 O1 82.21(10) . . ?
C15 O1 Ni1 111.6(3) . . ?
C5 N1 C1 117.3(3) . . ?
C5 N1 Ni1 112.2(2) . . ?
C1 N1 Ni1 129.9(3) . . ?
C6 N2 C7 118.7(3) . . ?
C6 N2 Ni1 114.6(3) . . ?
C7 N2 Ni1 126.2(2) . . ?
C9 N3 C10 110.0(3) . . ?
C9 N3 Ni1 120.1(2) . . ?
C10 N3 Ni1 113.0(2) . . ?
C9 N3 H3A 105(3) . . ?
C10 N3 H3A 108(3) . . ?
Ni1 N3 H3A 99(3) . . ?
C14 N4 C13 107.7(3) . . ?
C14 N4 C12 106.6(3) . . ?
C13 N4 C12 108.7(3) . . ?
C14 N4 Ni1 109.0(2) . . ?
C13 N4 Ni1 113.2(2) . . ?
C12 N4 Ni1 111.4(2) . . ?
C15 N5 Ni1 152.0(4) . 3_665 ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 122.0(3) . . ?
N2 C6 C5 119.5(3) . . ?
N2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 C7 C8 111.2(3) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 114.0(3) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 C8 113.2(3) . . ?
N3 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 113.0(3) . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 115.7(3) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
N4 C12 C11 116.2(3) . . ?
N4 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
N4 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 O1 176.3(5) . . ?
O2 Cl1 O3 111.4(3) . . ?
O2 Cl1 O5 109.5(2) . . ?
O3 Cl1 O5 108.2(2) . . ?
O2 Cl1 O4 109.1(2) . . ?
O3 Cl1 O4 108.21(19) . . ?
O5 Cl1 O4 110.4(2) . . ?

_refine_diff_density_max         1.313
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.088



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2059604'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 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            'C30 H52 Cl2 N14 Ni2 O8'
_chemical_formula_weight         925.17

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   26.3729(18)
_cell_length_b                   43.882(4)
_cell_length_c                   20.6839(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23937(3)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    520
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             11616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_T_max  0.7453
_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            38367
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         25.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             11119
_reflns_number_gt                7773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.951

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

_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          
;
 Refined as a 2-component inversion 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)+(0.1209P)²+705.0562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11119
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2737
_refine_ls_wR_factor_gt          0.2417
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
O302 O 1.517799 0.999200 1.763401 0.096(11) Uani 0.67 1 d . . P . .
O301 O 1.472460 1.027401 1.694599 0.18(2) Uani 0.67 1 d . . P . .
O303 O 1.540501 1.008308 1.663326 0.18(2) Uani 0.66 1 d . . P . .
O201 O 1.544394 0.846800 1.756575 0.191(7) Uani 1 1 d . . . . .
Cl4 Cl 1.250000 0.750000 1.5705(7) 0.114(4) Uani 1 2 d S T P . .
O402 O 1.289101 0.743999 1.527000 0.114(4) Uani 0.45 1 d . . P . .
O403 O 1.2641(15) 0.7140(13) 1.5450(16) 0.114(4) Uani 0.45 1 d . . P . .
O404 O 1.2951(16) 0.7590(13) 1.5618(15) 0.114(4) Uani 0.45 1 d . . P . .
O401 O 1.2684(9) 0.7605(9) 1.6278(11) 0.114(4) Uani 0.65 1 d . . P . .
Cl1 Cl 1.26265(19) 0.90442(11) 1.3766(7) 0.0579(12) Uani 1 1 d . . . . .
O101 O 1.2171(6) 0.9200(4) 1.3683(16) 0.136(10) Uani 1 1 d . . . . .
O102 O 1.2490(7) 0.8754(4) 1.4052(13) 0.101(6) Uani 1 1 d . . . . .
O103 O 1.2898(7) 0.9219(5) 1.4211(10) 0.095(6) Uani 1 1 d . . . . .
O104 O 1.2930(8) 0.9024(5) 1.3185(11) 0.117(7) Uani 1 1 d . . . . .
NiA Ni 1.24199(7) 0.97740(5) 1.7273(6) 0.0367(5) Uani 1 1 d . . . . .
NiB Ni 1.24487(8) 0.85804(5) 1.7475(7) 0.0511(7) Uani 1 1 d . . . . .
N1A N 1.2143(5) 0.9749(3) 1.6334(10) 0.044(4) Uani 1 1 d . . . . .
N2A N 1.1828(6) 1.0080(3) 1.7322(12) 0.057(5) Uani 1 1 d . . . . .
N3A N 1.2603(5) 0.9789(3) 1.8259(9) 0.037(3) Uani 1 1 d . . . . .
H3A1 H 1.247748 0.958916 1.842558 0.044 Uiso 1 1 calc R U . . .
N4A N 1.3012(5) 1.0096(3) 1.7032(13) 0.061(5) Uani 1 1 d . . . . .
N1B N 1.2683(9) 0.8565(5) 1.6543(13) 0.092(4) Uani 1 1 d . . . . .
N2B N 1.3058(6) 0.8274(3) 1.7577(10) 0.049(4) Uani 1 1 d . . . . .
N3B N 1.2300(11) 0.8638(5) 1.8464(15) 0.121(11) Uani 1 1 d . . . . .
H3B1 H 1.243629 0.884694 1.854775 0.146 Uiso 1 1 calc R U . . .
N4B N 1.1861(8) 0.8235(5) 1.7372(14) 0.083(4) Uani 1 1 d . . . . .
N5 N 1.2928(5) 0.9427(3) 1.7070(10) 0.039(3) Uani 1 1 d . . . . .
N6 N 1.2956(4) 0.9195(3) 1.7352(9) 0.028(3) Uani 1 1 d . . . . .
N7 N 1.2982(6) 0.8957(4) 1.7597(11) 0.058(5) Uani 1 1 d . . . . .
N8 N 1.1869(5) 0.9418(3) 1.7569(10) 0.044(3) Uani 1 1 d . . . . .
N9 N 1.1888(4) 0.9163(4) 1.7394(10) 0.041(3) Uani 1 1 d . . . . .
N10 N 1.1881(6) 0.8916(4) 1.7244(11) 0.055(4) Uani 1 1 d . . . . .
C1A C 1.2299(6) 0.9577(4) 1.5872(11) 0.046(4) Uani 1 1 d . . . . .
H1A H 1.256747 0.943796 1.595447 0.055 Uiso 1 1 calc R U . . .
C2A C 1.2084(8) 0.9587(5) 1.5241(11) 0.057(5) Uani 1 1 d . . . . .
H2A H 1.221798 0.946114 1.490873 0.068 Uiso 1 1 calc R U . . .
C3A C 1.1691(7) 0.9774(5) 1.5114(12) 0.059(5) Uani 1 1 d . . . . .
H3A H 1.153287 0.977555 1.470139 0.071 Uiso 1 1 calc R U . . .
C4A C 1.1525(7) 0.9967(5) 1.5614(12) 0.061(6) Uani 1 1 d . . . . .
H4A H 1.125612 1.010694 1.553688 0.073 Uiso 1 1 calc R U . . .
C5A C 1.1748(7) 0.9955(4) 1.6214(11) 0.046(4) Uani 1 1 d . . . . .
C6A C 1.1597(7) 1.0132(5) 1.6776(14) 0.062(6) Uani 1 1 d . . . . .
C7A C 1.1200(7) 1.0376(5) 1.6681(15) 0.082(8) Uani 1 1 d . . . . .
H7A1 H 1.121415 1.052016 1.704226 0.123 Uiso 1 1 calc R U . . .
H7A2 H 1.086387 1.028139 1.666473 0.123 Uiso 1 1 calc R U . . .
H7A3 H 1.126532 1.048403 1.627513 0.123 Uiso 1 1 calc R U . . .
C8A C 1.1639(8) 1.0233(5) 1.7913(13) 0.074(7) Uani 1 1 d . . . . .
H8A1 H 1.126715 1.025948 1.788411 0.088 Uiso 1 1 calc R U . . .
H8A2 H 1.179667 1.043650 1.795342 0.088 Uiso 1 1 calc R U . . .
C9A C 1.1772(9) 1.0037(6) 1.8508(13) 0.078(7) Uani 1 1 d . . . . .
H9A1 H 1.159940 1.012520 1.889040 0.093 Uiso 1 1 calc R U . . .
H9A2 H 1.163450 0.982976 1.844188 0.093 Uiso 1 1 calc R U . . .
C10A C 1.2335(8) 1.0012(4) 1.8656(12) 0.058(5) Uani 1 1 d . . . . .
H10A H 1.249452 1.021380 1.859411 0.070 Uiso 1 1 calc R U . . .
H10B H 1.237726 0.995500 1.911675 0.070 Uiso 1 1 calc R U . . .
C11A C 1.3138(7) 0.9784(4) 1.8415(12) 0.053(5) Uani 1 1 d . . . . .
H11A H 1.328995 0.959344 1.824636 0.064 Uiso 1 1 calc R U . . .
H11B H 1.317957 0.978492 1.889036 0.064 Uiso 1 1 calc R U . . .
C12A C 1.3415(7) 1.0058(4) 1.8125(14) 0.065(7) Uani 1 1 d . . . . .
H12A H 1.322057 1.024415 1.823106 0.078 Uiso 1 1 calc R U . . .
H12B H 1.375012 1.007551 1.833831 0.078 Uiso 1 1 calc R U . . .
C13A C 1.3494(6) 1.0049(4) 1.7427(11) 0.048(4) Uani 1 1 d . . . . .
H13A H 1.364408 0.984947 1.730999 0.057 Uiso 1 1 calc R U . . .
H13B H 1.374223 1.020889 1.730762 0.057 Uiso 1 1 calc R U . . .
C14A C 1.2845(8) 1.0421(4) 1.7116(12) 0.057(5) Uani 1 1 d . . . . .
H14A H 1.254169 1.045829 1.685430 0.086 Uiso 1 1 calc R U . . .
H14B H 1.311732 1.055821 1.697678 0.086 Uiso 1 1 calc R U . . .
H14C H 1.276717 1.045902 1.757261 0.086 Uiso 1 1 calc R U . . .
C15A C 1.3161(8) 1.0062(6) 1.6321(15) 0.081(8) Uani 1 1 d . . . . .
H15A H 1.344519 1.019763 1.622388 0.122 Uiso 1 1 calc R U . . .
H15B H 1.287073 1.011474 1.604721 0.122 Uiso 1 1 calc R U . . .
H15C H 1.326099 0.985020 1.623707 0.122 Uiso 1 1 calc R U . . .
C1B C 1.2523(8) 0.8743(5) 1.6098(12) 0.059(5) Uani 1 1 d . . . . .
H1B H 1.229351 0.890058 1.621432 0.071 Uiso 1 1 calc R U . . .
C2B C 1.2664(10) 0.8719(7) 1.5460(15) 0.092(4) Uani 1 1 d . . . . .
H2B H 1.250811 0.882393 1.511201 0.110 Uiso 1 1 calc R U . . .
C3B C 1.3081(10) 0.8512(6) 1.5396(15) 0.092(4) Uani 1 1 d . . . . .
H3B H 1.322564 0.848328 1.497967 0.110 Uiso 1 1 calc R U . . .
C4B C 1.3281(11) 0.8352(6) 1.5912(15) 0.092(4) Uani 1 1 d . . . . .
H4B H 1.357079 0.822486 1.586179 0.110 Uiso 1 1 calc R U . . .
C5B C 1.3061(11) 0.8381(7) 1.6460(14) 0.092(4) Uani 1 1 d . . . . .
C6B C 1.3308(13) 0.8238(6) 1.7056(12) 0.098(11) Uani 1 1 d . . . . .
C7B C 1.3638(14) 0.7980(7) 1.6941(18) 0.143(14) Uani 1 1 d . . . . .
H7B1 H 1.354267 0.781268 1.722952 0.214 Uiso 1 1 calc R U . . .
H7B2 H 1.398987 0.803978 1.702619 0.214 Uiso 1 1 calc R U . . .
H7B3 H 1.360465 0.791445 1.649077 0.214 Uiso 1 1 calc R U . . .
C8B C 1.3260(10) 0.8201(6) 1.8182(11) 0.072(3) Uani 1 1 d . . . . .
H8B1 H 1.362884 0.817094 1.812022 0.086 Uiso 1 1 calc R U . . .
H8B2 H 1.311775 0.800023 1.830396 0.086 Uiso 1 1 calc R U . . .
C9B C 1.3201(10) 0.8394(5) 1.8723(12) 0.072(3) Uani 1 1 d . . . . .
H9B1 H 1.335290 0.859477 1.862324 0.086 Uiso 1 1 calc R U . . .
H9B2 H 1.338887 0.830604 1.909302 0.086 Uiso 1 1 calc R U . . .
C10B C 1.2615(9) 0.8442(6) 1.8928(12) 0.072(3) Uani 1 1 d . . . . .
H10C H 1.245214 0.823909 1.896407 0.086 Uiso 1 1 calc R U . . .
H10D H 1.260534 0.853701 1.936195 0.086 Uiso 1 1 calc R U . . .
C11B C 1.1796(16) 0.8653(8) 1.875(2) 0.139(13) Uani 1 1 d . . . . .
H11C H 1.160167 0.882670 1.857332 0.166 Uiso 1 1 calc R U . . .
H11D H 1.181992 0.867767 1.922795 0.166 Uiso 1 1 calc R U . . .
C12B C 1.1551(14) 0.8360(6) 1.8585(18) 0.110(10) Uani 1 1 d . . . . .
H12C H 1.121405 0.835731 1.879549 0.132 Uiso 1 1 calc R U . . .
H12D H 1.175391 0.819560 1.878707 0.132 Uiso 1 1 calc R U . . .
C13B C 1.1469(15) 0.8269(8) 1.7833(19) 0.137(13) Uani 1 1 d . . . . .
H13C H 1.128133 0.807393 1.783490 0.165 Uiso 1 1 calc R U . . .
H13D H 1.123397 0.842359 1.765371 0.165 Uiso 1 1 calc R U . . .
C14B C 1.1723(9) 0.8192(5) 1.6693(15) 0.083(4) Uani 1 1 d . . . . .
H14D H 1.178032 0.838189 1.645510 0.124 Uiso 1 1 calc R U . . .
H14E H 1.136458 0.813511 1.666371 0.124 Uiso 1 1 calc R U . . .
H14F H 1.193224 0.802965 1.650653 0.124 Uiso 1 1 calc R U . . .
C15B C 1.2047(9) 0.7930(5) 1.7613(16) 0.083(4) Uani 1 1 d . . . . .
H15D H 1.212906 0.794482 1.807434 0.124 Uiso 1 1 calc R U . . .
H15E H 1.235039 0.787014 1.737157 0.124 Uiso 1 1 calc R U . . .
H15F H 1.178090 0.777667 1.755061 0.124 Uiso 1 1 calc R U . . .
Cl2 Cl 1.5066(2) 0.82483(15) 1.7491(7) 0.0815(18) Uani 1 1 d . . . . .
O202 O 1.5057(12) 0.8255(7) 1.6720(19) 0.191(7) Uani 1 1 d . . . . .
O203 O 1.5071(12) 0.7956(8) 1.767(2) 0.191(7) Uani 1 1 d . . . . .
O204 O 1.4679(13) 0.8384(7) 1.7889(19) 0.191(7) Uani 1 1 d . . . . .
NiC Ni 1.24399(7) 1.19005(4) 1.6962(6) 0.0275(4) Uani 1 1 d . . . . .
N1C N 1.2191(5) 1.1911(3) 1.7904(9) 0.033(3) Uani 1 1 d . . . . .
N2C N 1.1812(4) 1.1616(3) 1.6937(9) 0.029(3) Uani 1 1 d . . . . .
N3C N 1.2570(6) 1.1915(3) 1.5978(9) 0.042(3) Uani 1 1 d . . . . .
H3C1 H 1.245944 1.212499 1.585501 0.050 Uiso 1 1 calc R U . . .
N4C N 1.3017(5) 1.1558(3) 1.7117(11) 0.051(4) Uani 1 1 d . . . . .
N11 N 1.1914(5) 1.2279(3) 1.6757(9) 0.034(3) Uani 1 1 d . . . . .
N12 N 1.1956(4) 1.2522(3) 1.6982(9) 0.029(3) Uani 1 1 d . . . . .
N13 N 1.1985(5) 1.2770(3) 1.7210(9) 0.031(3) Uani 1 1 d . . . . .
C1C C 1.2334(10) 1.2093(6) 1.8403(12) 0.072(3) Uani 1 1 d . . . . .
H1C H 1.261121 1.222778 1.833159 0.086 Uiso 1 1 calc R U . . .
C2C C 1.2126(10) 1.2098(6) 1.8957(12) 0.072(3) Uani 1 1 d . . . . .
H2C H 1.226153 1.222720 1.928275 0.086 Uiso 1 1 calc R U . . .
C3C C 1.1731(10) 1.1931(5) 1.9092(12) 0.072(3) Uani 1 1 d . . . . .
H3C H 1.157942 1.193678 1.950806 0.086 Uiso 1 1 calc R U . . .
C4C C 1.1544(7) 1.1750(5) 1.8624(12) 0.058(5) Uani 1 1 d . . . . .
H4C H 1.125510 1.162614 1.869926 0.069 Uiso 1 1 calc R U . . .
C5C C 1.1785(6) 1.1750(4) 1.8028(10) 0.039(4) Uani 1 1 d . . . . .
C6C C 1.1595(6) 1.1556(4) 1.7468(11) 0.041(4) Uani 1 1 d . . . . .
C7C C 1.1152(7) 1.1352(5) 1.7526(13) 0.063(5) Uani 1 1 d . . . . .
H7C1 H 1.120189 1.117300 1.724978 0.095 Uiso 1 1 calc R U . . .
H7C2 H 1.084582 1.146076 1.739045 0.095 Uiso 1 1 calc R U . . .
H7C3 H 1.111575 1.128664 1.797672 0.095 Uiso 1 1 calc R U . . .
C8C C 1.1620(6) 1.1477(4) 1.6336(10) 0.039(4) Uani 1 1 d . . . . .
H8C1 H 1.179268 1.127957 1.626302 0.047 Uiso 1 1 calc R U . . .
H8C2 H 1.125219 1.143715 1.637964 0.047 Uiso 1 1 calc R U . . .
C9C C 1.1709(8) 1.1677(5) 1.5785(12) 0.060(6) Uani 1 1 d . . . . .
H9C1 H 1.158101 1.188264 1.589887 0.072 Uiso 1 1 calc R U . . .
H9C2 H 1.150102 1.160242 1.541943 0.072 Uiso 1 1 calc R U . . .
C10C C 1.2242(9) 1.1711(5) 1.5552(11) 0.063(6) Uani 1 1 d . . . . .
H10E H 1.223604 1.179592 1.510909 0.076 Uiso 1 1 calc R U . . .
H10F H 1.239917 1.150640 1.552926 0.076 Uiso 1 1 calc R U . . .
C11C C 1.3121(7) 1.1906(4) 1.5764(12) 0.052(5) Uani 1 1 d . . . . .
H11E H 1.313694 1.191282 1.528636 0.063 Uiso 1 1 calc R U . . .
H11F H 1.329917 1.208739 1.593393 0.063 Uiso 1 1 calc R U . . .
C12C C 1.3378(9) 1.1630(5) 1.5994(16) 0.081(9) Uani 1 1 d . . . . .
H12E H 1.370777 1.161286 1.576751 0.097 Uiso 1 1 calc R U . . .
H12F H 1.317164 1.145099 1.586988 0.097 Uiso 1 1 calc R U . . .
C13C C 1.3474(7) 1.1616(5) 1.6709(14) 0.060(6) Uani 1 1 d . . . . .
H13E H 1.372542 1.145401 1.679444 0.072 Uiso 1 1 calc R U . . .
H13F H 1.362648 1.181210 1.684648 0.072 Uiso 1 1 calc R U . . .
C14C C 1.3193(9) 1.1566(5) 1.7801(13) 0.068(6) Uani 1 1 d . . . . .
H14G H 1.324579 1.177826 1.793338 0.102 Uiso 1 1 calc R U . . .
H14H H 1.351329 1.145393 1.783935 0.102 Uiso 1 1 calc R U . . .
H14I H 1.293724 1.147189 1.807957 0.102 Uiso 1 1 calc R U . . .
C15C C 1.2811(7) 1.1241(4) 1.6998(15) 0.068(7) Uani 1 1 d . . . . .
H15G H 1.269146 1.122480 1.655104 0.102 Uiso 1 1 calc R U . . .
H15H H 1.252858 1.120136 1.729469 0.102 Uiso 1 1 calc R U . . .
H15I H 1.307975 1.109034 1.707271 0.102 Uiso 1 1 calc R U . . .
Cl3 Cl 1.500000 1.000000 1.6986(7) 0.081(3) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O302 O302 0.94147(6) 2_875 ?
O302 Cl3 1.421(14) . ?
O301 Cl3 1.4072(10) . ?
O301 O303 1.72933(17) 2_875 ?
O303 Cl3 1.344(8) . ?
O201 Cl2 1.395(6) . ?
Cl4 O404 1.27(5) . ?
Cl4 O404 1.27(5) 14_765 ?
Cl4 O401 1.36(3) . ?
Cl4 O401 1.36(3) 14_765 ?
Cl4 O402 1.393(10) . ?
Cl4 O402 1.393(10) 14_765 ?
Cl4 O403 1.71(5) . ?
Cl4 O403 1.71(5) 14_765 ?
O402 O404 0.99(5) . ?
O402 O403 1.52(6) . ?
O404 O401 1.54(4) . ?
O401 O401 1.34(7) 14_765 ?
Cl1 O101 1.395(17) . ?
Cl1 O103 1.397(17) . ?
Cl1 O104 1.448(17) . ?
Cl1 O102 1.449(19) . ?
NiA N2A 2.060(15) . ?
NiA N5 2.072(14) . ?
NiA N1A 2.076(14) . ?
NiA N3A 2.097(14) . ?
NiA N4A 2.164(15) . ?
NiA N8 2.221(13) . ?
NiB N1B 2.03(2) . ?
NiB N3B 2.10(3) . ?
NiB N2B 2.105(16) . ?
NiB N10 2.152(17) . ?
NiB N4B 2.176(19) . ?
NiB N7 2.185(14) . ?
N1A C1A 1.28(2) . ?
N1A C5A 1.40(2) . ?
N2A C6A 1.30(3) . ?
N2A C8A 1.48(3) . ?
N3A C11A 1.45(2) . ?
N3A C10A 1.46(2) . ?
N3A H3A1 1.0000 . ?
N4A C14A 1.50(2) . ?
N4A C13A 1.52(2) . ?
N4A C15A 1.53(3) . ?
N1B C1B 1.28(3) . ?
N1B C5B 1.29(3) . ?
N2B C6B 1.27(3) . ?
N2B C8B 1.40(2) . ?
N3B C11B 1.46(4) . ?
N3B C10B 1.53(3) . ?
N3B H3B1 1.0000 . ?
N4B C13B 1.41(4) . ?
N4B C14B 1.46(3) . ?
N4B C15B 1.51(3) . ?
N5 N6 1.177(17) . ?
N6 N7 1.160(18) . ?
N8 N9 1.18(2) . ?
N9 N10 1.13(2) . ?
C1A C2A 1.42(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.35(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.41(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.37(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.46(3) . ?
C6A C7A 1.51(3) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.54(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C10A 1.52(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.53(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.46(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C1B C2B 1.38(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.43(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.38(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.28(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.53(3) . ?
C6B C7B 1.45(4) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C9B 1.41(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B C10B 1.62(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.48(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.62(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
Cl2 O203 1.33(4) . ?
Cl2 O204 1.44(3) . ?
Cl2 O202 1.60(4) . ?
NiC N1C 2.057(14) . ?
NiC N3C 2.066(14) . ?
NiC N2C 2.074(12) . ?
NiC N13 2.157(12) 14_775 ?
NiC N4C 2.164(13) . ?
NiC N11 2.207(13) . ?
N1C C5C 1.31(2) . ?
N1C C1C 1.36(3) . ?
N2C C6C 1.27(2) . ?
N2C C8C 1.47(2) . ?
N3C C11C 1.52(2) . ?
N3C C10C 1.52(2) . ?
N3C H3C1 1.0000 . ?
N4C C14C 1.49(3) . ?
N4C C13C 1.49(3) . ?
N4C C15C 1.51(2) . ?
N11 N12 1.168(17) . ?
N12 N13 1.189(17) . ?
C1C C2C 1.27(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.30(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.35(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.39(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.52(2) . ?
C6C C7C 1.48(2) . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C C9C 1.46(3) . ?
C8C H8C1 0.9900 . ?
C8C H8C2 0.9900 . ?
C9C C10C 1.49(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.47(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C13C 1.50(4) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C H14G 0.9800 . ?
C14C H14H 0.9800 . ?
C14C H14I 0.9800 . ?
C15C H15G 0.9800 . ?
C15C H15H 0.9800 . ?
C15C H15I 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
O302 O302 Cl3 70.7(2) 2_875 . ?
Cl3 O301 O303 49.4(3) . 2_875 ?
Cl3 O303 O301 52.71(4) . 2_875 ?
O404 Cl4 O404 164(3) . 14_765 ?
O404 Cl4 O401 71.5(19) . . ?
O404 Cl4 O401 124.3(18) 14_765 . ?
O404 Cl4 O401 124.3(18) . 14_765 ?
O404 Cl4 O401 71.5(19) 14_765 14_765 ?
O401 Cl4 O401 59(3) . 14_765 ?
O404 Cl4 O402 43.3(19) . . ?
O404 Cl4 O402 123.1(18) 14_765 . ?
O401 Cl4 O402 111.2(10) . . ?
O401 Cl4 O402 139.7(14) 14_765 . ?
O404 Cl4 O402 123.0(18) . 14_765 ?
O404 Cl4 O402 43.4(19) 14_765 14_765 ?
O401 Cl4 O402 139.7(14) . 14_765 ?
O401 Cl4 O402 111.2(10) 14_765 14_765 ?
O402 Cl4 O402 99.6(10) . 14_765 ?
O404 Cl4 O403 92(3) . . ?
O404 Cl4 O403 83(3) 14_765 . ?
O401 Cl4 O403 120.2(19) . . ?
O401 Cl4 O403 92(2) 14_765 . ?
O402 Cl4 O403 57.6(15) . . ?
O402 Cl4 O403 97.9(12) 14_765 . ?
O404 Cl4 O403 83(3) . 14_765 ?
O404 Cl4 O403 92(3) 14_765 14_765 ?
O401 Cl4 O403 92(2) . 14_765 ?
O401 Cl4 O403 120.2(19) 14_765 14_765 ?
O402 Cl4 O403 97.9(12) . 14_765 ?
O402 Cl4 O403 57.6(15) 14_765 14_765 ?
O403 Cl4 O403 144(2) . 14_765 ?
O404 O402 Cl4 62(3) . . ?
O404 O402 O403 118(3) . . ?
Cl4 O402 O403 71.6(15) . . ?
O402 O403 Cl4 50.8(19) . . ?
O402 O404 Cl4 75(3) . . ?
O402 O404 O401 127(5) . . ?
Cl4 O404 O401 57.1(19) . . ?
O401 O401 Cl4 60.6(13) 14_765 . ?
O401 O401 O404 108(3) 14_765 . ?
Cl4 O401 O404 51.4(19) . . ?
O101 Cl1 O103 104.7(13) . . ?
O101 Cl1 O104 113.8(17) . . ?
O103 Cl1 O104 107.3(12) . . ?
O101 Cl1 O102 105.6(12) . . ?
O103 Cl1 O102 110.0(12) . . ?
O104 Cl1 O102 114.9(12) . . ?
N2A NiA N5 168.2(6) . . ?
N2A NiA N1A 79.3(7) . . ?
N5 NiA N1A 90.0(6) . . ?
N2A NiA N3A 96.1(6) . . ?
N5 NiA N3A 94.0(5) . . ?
N1A NiA N3A 172.6(6) . . ?
N2A NiA N4A 97.7(6) . . ?
N5 NiA N4A 88.1(6) . . ?
N1A NiA N4A 94.3(7) . . ?
N3A NiA N4A 92.1(7) . . ?
N2A NiA N8 87.1(6) . . ?
N5 NiA N8 87.8(5) . . ?
N1A NiA N8 89.4(6) . . ?
N3A NiA N8 84.6(6) . . ?
N4A NiA N8 174.4(6) . . ?
N1B NiB N3B 171.5(11) . . ?
N1B NiB N2B 80.8(8) . . ?
N3B NiB N2B 97.0(8) . . ?
N1B NiB N10 91.3(8) . . ?
N3B NiB N10 90.3(8) . . ?
N2B NiB N10 171.5(7) . . ?
N1B NiB N4B 95.8(10) . . ?
N3B NiB N4B 92.7(10) . . ?
N2B NiB N4B 96.3(7) . . ?
N10 NiB N4B 87.6(7) . . ?
N1B NiB N7 86.5(9) . . ?
N3B NiB N7 85.2(9) . . ?
N2B NiB N7 88.9(6) . . ?
N10 NiB N7 87.5(6) . . ?
N4B NiB N7 174.6(8) . . ?
C1A N1A C5A 118.9(16) . . ?
C1A N1A NiA 127.9(13) . . ?
C5A N1A NiA 113.2(12) . . ?
C6A N2A C8A 118.5(17) . . ?
C6A N2A NiA 115.2(16) . . ?
C8A N2A NiA 126.3(14) . . ?
C11A N3A C10A 110.9(14) . . ?
C11A N3A NiA 116.2(12) . . ?
C10A N3A NiA 117.3(10) . . ?
C11A N3A H3A1 103.4 . . ?
C10A N3A H3A1 103.4 . . ?
NiA N3A H3A1 103.4 . . ?
C14A N4A C13A 108.1(16) . . ?
C14A N4A C15A 106.2(17) . . ?
C13A N4A C15A 106.7(16) . . ?
C14A N4A NiA 112.4(12) . . ?
C13A N4A NiA 113.0(12) . . ?
C15A N4A NiA 109.9(13) . . ?
C1B N1B C5B 123(2) . . ?
C1B N1B NiB 124.4(17) . . ?
C5B N1B NiB 112.4(18) . . ?
C6B N2B C8B 122.1(19) . . ?
C6B N2B NiB 113.0(14) . . ?
C8B N2B NiB 121.8(15) . . ?
C11B N3B C10B 105(2) . . ?
C11B N3B NiB 125(3) . . ?
C10B N3B NiB 116.3(17) . . ?
C11B N3B H3B1 102.3 . . ?
C10B N3B H3B1 102.3 . . ?
NiB N3B H3B1 102.3 . . ?
C13B N4B C14B 119(2) . . ?
C13B N4B C15B 96(2) . . ?
C14B N4B C15B 106(2) . . ?
C13B N4B NiB 112.4(18) . . ?
C14B N4B NiB 111.2(17) . . ?
C15B N4B NiB 110.7(13) . . ?
N6 N5 NiA 125.3(11) . . ?
N7 N6 N5 176.2(16) . . ?
N6 N7 NiB 126.3(11) . . ?
N9 N8 NiA 123.9(12) . . ?
N10 N9 N8 176.2(17) . . ?
N9 N10 NiB 125.8(12) . . ?
N1A C1A C2A 122.5(19) . . ?
N1A C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3A C2A C1A 120.3(19) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 117.6(17) . . ?
C2A C3A H3A 121.2 . . ?
C4A C3A H3A 121.2 . . ?
C5A C4A C3A 120.3(19) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A N1A 120(2) . . ?
C4A C5A C6A 125.6(18) . . ?
N1A C5A C6A 114.0(16) . . ?
N2A C6A C5A 118.0(18) . . ?
N2A C6A C7A 124(2) . . ?
C5A C6A C7A 117.7(19) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2A C8A C9A 109.3(16) . . ?
N2A C8A H8A1 109.8 . . ?
C9A C8A H8A1 109.8 . . ?
N2A C8A H8A2 109.8 . . ?
C9A C8A H8A2 109.8 . . ?
H8A1 C8A H8A2 108.3 . . ?
C10A C9A C8A 115(2) . . ?
C10A C9A H9A1 108.5 . . ?
C8A C9A H9A1 108.5 . . ?
C10A C9A H9A2 108.5 . . ?
C8A C9A H9A2 108.5 . . ?
H9A1 C9A H9A2 107.5 . . ?
N3A C10A C9A 114.1(16) . . ?
N3A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
N3A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
N3A C11A C12A 111.5(13) . . ?
N3A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
N3A C11A H11B 109.3 . . ?
C12A C11A H11B 109.3 . . ?
H11A C11A H11B 108.0 . . ?
C13A C12A C11A 115.8(16) . . ?
C13A C12A H12A 108.3 . . ?
C11A C12A H12A 108.3 . . ?
C13A C12A H12B 108.3 . . ?
C11A C12A H12B 108.3 . . ?
H12A C12A H12B 107.4 . . ?
C12A C13A N4A 114.0(17) . . ?
C12A C13A H13A 108.8 . . ?
N4A C13A H13A 108.8 . . ?
C12A C13A H13B 108.8 . . ?
N4A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
N4A C14A H14A 109.5 . . ?
N4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N4A C15A H15A 109.5 . . ?
N4A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N4A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
N1B C1B C2B 124(2) . . ?
N1B C1B H1B 118.2 . . ?
C2B C1B H1B 118.2 . . ?
C1B C2B C3B 110(2) . . ?
C1B C2B H2B 124.8 . . ?
C3B C2B H2B 124.8 . . ?
C4B C3B C2B 123(3) . . ?
C4B C3B H3B 118.5 . . ?
C2B C3B H3B 118.5 . . ?
C5B C4B C3B 117(3) . . ?
C5B C4B H4B 121.4 . . ?
C3B C4B H4B 121.4 . . ?
C4B C5B N1B 122(3) . . ?
C4B C5B C6B 119(2) . . ?
N1B C5B C6B 119(2) . . ?
N2B C6B C7B 123(2) . . ?
N2B C6B C5B 114(2) . . ?
C7B C6B C5B 116(2) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
N2B C8B C9B 122(2) . . ?
N2B C8B H8B1 106.8 . . ?
C9B C8B H8B1 106.8 . . ?
N2B C8B H8B2 106.8 . . ?
C9B C8B H8B2 106.8 . . ?
H8B1 C8B H8B2 106.7 . . ?
C8B C9B C10B 113(2) . . ?
C8B C9B H9B1 109.0 . . ?
C10B C9B H9B1 109.0 . . ?
C8B C9B H9B2 109.0 . . ?
C10B C9B H9B2 109.0 . . ?
H9B1 C9B H9B2 107.8 . . ?
N3B C10B C9B 115.2(18) . . ?
N3B C10B H10C 108.5 . . ?
C9B C10B H10C 108.5 . . ?
N3B C10B H10D 108.5 . . ?
C9B C10B H10D 108.5 . . ?
H10C C10B H10D 107.5 . . ?
N3B C11B C12B 105(3) . . ?
N3B C11B H11C 110.7 . . ?
C12B C11B H11C 110.7 . . ?
N3B C11B H11D 110.7 . . ?
C12B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
C11B C12B C13B 120(3) . . ?
C11B C12B H12C 107.4 . . ?
C13B C12B H12C 107.4 . . ?
C11B C12B H12D 107.4 . . ?
C13B C12B H12D 107.4 . . ?
H12C C12B H12D 106.9 . . ?
N4B C13B C12B 125(3) . . ?
N4B C13B H13C 106.1 . . ?
C12B C13B H13C 106.1 . . ?
N4B C13B H13D 106.1 . . ?
C12B C13B H13D 106.1 . . ?
H13C C13B H13D 106.3 . . ?
N4B C14B H14D 109.5 . . ?
N4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N4B C15B H15D 109.5 . . ?
N4B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N4B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O203 Cl2 O201 129.0(17) . . ?
O203 Cl2 O204 104(2) . . ?
O201 Cl2 O204 99.0(14) . . ?
O203 Cl2 O202 107(2) . . ?
O201 Cl2 O202 96.3(14) . . ?
O204 Cl2 O202 124(2) . . ?
N1C NiC N3C 170.5(5) . . ?
N1C NiC N2C 77.4(5) . . ?
N3C NiC N2C 97.3(5) . . ?
N1C NiC N13 89.2(5) . 14_775 ?
N3C NiC N13 95.6(6) . 14_775 ?
N2C NiC N13 166.1(5) . 14_775 ?
N1C NiC N4C 95.7(6) . . ?
N3C NiC N4C 92.9(7) . . ?
N2C NiC N4C 98.5(5) . . ?
N13 NiC N4C 86.3(5) 14_775 . ?
N1C NiC N11 88.0(5) . . ?
N3C NiC N11 83.8(5) . . ?
N2C NiC N11 87.0(5) . . ?
N13 NiC N11 89.0(5) 14_775 . ?
N4C NiC N11 174.0(6) . . ?
C5C N1C C1C 113.5(17) . . ?
C5C N1C NiC 115.8(10) . . ?
C1C N1C NiC 129.9(14) . . ?
C6C N2C C8C 119.3(13) . . ?
C6C N2C NiC 117.7(11) . . ?
C8C N2C NiC 123.0(10) . . ?
C11C N3C C10C 111.1(14) . . ?
C11C N3C NiC 116.4(12) . . ?
C10C N3C NiC 117.2(11) . . ?
C11C N3C H3C1 103.3 . . ?
C10C N3C H3C1 103.3 . . ?
NiC N3C H3C1 103.3 . . ?
C14C N4C C13C 106.3(17) . . ?
C14C N4C C15C 106.8(17) . . ?
C13C N4C C15C 110.9(16) . . ?
C14C N4C NiC 110.0(12) . . ?
C13C N4C NiC 111.4(12) . . ?
C15C N4C NiC 111.2(11) . . ?
N12 N11 NiC 123.5(10) . . ?
N11 N12 N13 178.3(15) . . ?
N12 N13 NiC 124.4(10) . 14_775 ?
C2C C1C N1C 125(3) . . ?
C2C C1C H1C 117.5 . . ?
N1C C1C H1C 117.5 . . ?
C1C C2C C3C 122(3) . . ?
C1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C C4C 118(2) . . ?
C2C C3C H3C 121.0 . . ?
C4C C3C H3C 121.0 . . ?
C3C C4C C5C 118(2) . . ?
C3C C4C H4C 120.9 . . ?
C5C C4C H4C 120.9 . . ?
N1C C5C C4C 123.2(17) . . ?
N1C C5C C6C 115.0(14) . . ?
C4C C5C C6C 121.8(16) . . ?
N2C C6C C7C 123.7(17) . . ?
N2C C6C C5C 113.2(14) . . ?
C7C C6C C5C 122.5(17) . . ?
C6C C7C H7C1 109.5 . . ?
C6C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C6C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C9C C8C N2C 110.7(13) . . ?
C9C C8C H8C1 109.5 . . ?
N2C C8C H8C1 109.5 . . ?
C9C C8C H8C2 109.5 . . ?
N2C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 108.1 . . ?
C8C C9C C10C 117.5(17) . . ?
C8C C9C H9C1 107.9 . . ?
C10C C9C H9C1 107.9 . . ?
C8C C9C H9C2 107.9 . . ?
C10C C9C H9C2 107.9 . . ?
H9C1 C9C H9C2 107.2 . . ?
C9C C10C N3C 114.0(16) . . ?
C9C C10C H10E 108.8 . . ?
N3C C10C H10E 108.8 . . ?
C9C C10C H10F 108.8 . . ?
N3C C10C H10F 108.8 . . ?
H10E C10C H10F 107.6 . . ?
C12C C11C N3C 111.8(17) . . ?
C12C C11C H11E 109.3 . . ?
N3C C11C H11E 109.3 . . ?
C12C C11C H11F 109.3 . . ?
N3C C11C H11F 109.3 . . ?
H11E C11C H11F 107.9 . . ?
C11C C12C C13C 115.4(19) . . ?
C11C C12C H12E 108.4 . . ?
C13C C12C H12E 108.4 . . ?
C11C C12C H12F 108.4 . . ?
C13C C12C H12F 108.4 . . ?
H12E C12C H12F 107.5 . . ?
N4C C13C C12C 115.4(18) . . ?
N4C C13C H13E 108.4 . . ?
C12C C13C H13E 108.4 . . ?
N4C C13C H13F 108.4 . . ?
C12C C13C H13F 108.4 . . ?
H13E C13C H13F 107.5 . . ?
N4C C14C H14G 109.5 . . ?
N4C C14C H14H 109.5 . . ?
H14G C14C H14H 109.5 . . ?
N4C C14C H14I 109.5 . . ?
H14G C14C H14I 109.5 . . ?
H14H C14C H14I 109.5 . . ?
N4C C15C H15G 109.5 . . ?
N4C C15C H15H 109.5 . . ?
H15G C15C H15H 109.5 . . ?
N4C C15C H15I 109.5 . . ?
H15G C15C H15I 109.5 . . ?
H15H C15C H15I 109.5 . . ?
O303 Cl3 O303 114.3(11) 2_875 . ?
O303 Cl3 O301 77.9(3) 2_875 . ?
O303 Cl3 O301 98.4(4) . . ?
O303 Cl3 O301 98.4(4) 2_875 2_875 ?
O303 Cl3 O301 77.9(3) . 2_875 ?
O301 Cl3 O301 173.3(12) . 2_875 ?
O303 Cl3 O302 104.8(4) 2_875 2_875 ?
O303 Cl3 O302 140.2(7) . 2_875 ?
O301 Cl3 O302 82.2(5) . 2_875 ?
O301 Cl3 O302 104.3(7) 2_875 2_875 ?
O303 Cl3 O302 140.2(7) 2_875 . ?
O303 Cl3 O302 104.8(4) . . ?
O301 Cl3 O302 104.3(7) . . ?
O301 Cl3 O302 82.2(5) 2_875 . ?
O302 Cl3 O302 38.7(4) 2_875 . ?

_refine_diff_density_max         1.990
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.149



####################################################################### 
# 
# 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_f1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2059605'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 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            'C70 H115 N25 Ni4 O8'
_chemical_formula_weight         1669.70

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0146(11)
_cell_length_b                   15.3326(10)
_cell_length_c                   18.7906(14)
_cell_angle_alpha                106.124(2)
_cell_angle_beta                 106.924(2)
_cell_angle_gamma                91.258(2)
_cell_volume                     3950.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    543
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      26.70

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_T_max  0.7458
_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            190619
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21354
_reflns_number_gt                17043
_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 2014/4 (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)+(0.0349P)²+2.4635P] 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         21354
_refine_ls_number_parameters     1004
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0811
_refine_ls_wR_factor_gt          0.0733
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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 -0.02346(2) -0.39394(2) 0.00158(2) 0.01851(5) Uani 1 1 d . . . . .
O1A O -0.15583(8) -0.43919(8) -0.00961(7) 0.0245(2) Uani 1 1 d . . . . .
C2A C -0.20175(12) -0.41450(12) 0.03984(11) 0.0250(3) Uani 1 1 d . . . . .
C3A C -0.29146(12) -0.46316(12) 0.02474(12) 0.0300(4) Uani 1 1 d . . . . .
C4A C -0.34200(14) -0.44126(14) 0.07632(14) 0.0394(5) Uani 1 1 d . . . . .
H4A H -0.401773 -0.473893 0.063705 0.047 Uiso 1 1 calc R U . . .
C5A C -0.30735(16) -0.37210(14) 0.14683(15) 0.0432(5) Uani 1 1 d . . . . .
H5A H -0.341962 -0.358933 0.182848 0.052 Uiso 1 1 calc R U . . .
C6A C -0.22222(15) -0.32334(13) 0.16324(13) 0.0355(4) Uani 1 1 d . . . . .
H6A H -0.198453 -0.275802 0.210992 0.043 Uiso 1 1 calc R U . . .
C7A C -0.16929(12) -0.34213(12) 0.11096(11) 0.0257(3) Uani 1 1 d . . . . .
O8A O -0.32444(10) -0.53839(10) -0.04020(9) 0.0386(3) Uani 1 1 d . . . . .
C9A C -0.34617(16) -0.52160(18) -0.11516(14) 0.0497(6) Uani 1 1 d . . . . .
H9A1 H -0.323951 -0.457427 -0.107608 0.060 Uiso 1 1 calc R U . . .
H9A2 H -0.312794 -0.561734 -0.147403 0.060 Uiso 1 1 calc R U . . .
C10A C -0.44516(19) -0.5384(2) -0.15525(17) 0.0724(9) Uani 1 1 d . . . . .
H10A H -0.466661 -0.602737 -0.165286 0.087 Uiso 1 1 calc R U . . .
H10B H -0.457871 -0.524324 -0.204823 0.087 Uiso 1 1 calc R U . . .
H10C H -0.478423 -0.499562 -0.122989 0.087 Uiso 1 1 calc R U . . .
C11A C -0.08122(12) -0.28572(12) 0.13507(10) 0.0259(4) Uani 1 1 d . . . . .
H11A H -0.066467 -0.239751 0.183868 0.031 Uiso 1 1 calc R U . . .
N12A N -0.02024(10) -0.29011(9) 0.09851(8) 0.0235(3) Uani 1 1 d . . . . .
C13A C 0.06351(13) -0.22309(12) 0.13945(11) 0.0300(4) Uani 1 1 d . . . . .
H13A H 0.060788 -0.190082 0.192013 0.036 Uiso 1 1 calc R U . . .
H13B H 0.062857 -0.177761 0.110722 0.036 Uiso 1 1 calc R U . . .
C14A C 0.15502(12) -0.26627(13) 0.14757(11) 0.0302(4) Uani 1 1 d . . . . .
H14A H 0.205775 -0.223313 0.189822 0.036 Uiso 1 1 calc R U . . .
H14B H 0.148875 -0.322400 0.162818 0.036 Uiso 1 1 calc R U . . .
C15A C 0.18221(12) -0.29036(12) 0.07347(11) 0.0287(4) Uani 1 1 d . . . . .
H15A H 0.180636 -0.236007 0.054633 0.034 Uiso 1 1 calc R U . . .
H15B H 0.247325 -0.306389 0.085368 0.034 Uiso 1 1 calc R U . . .
N16A N 0.11989(10) -0.36765(10) 0.01049(8) 0.0223(3) Uani 1 1 d . . . . .
C17A C 0.13908(12) -0.37357(12) -0.06362(11) 0.0264(4) Uani 1 1 d . . . . .
H17A H 0.118146 -0.436291 -0.099395 0.032 Uiso 1 1 calc R U . . .
H17B H 0.207497 -0.361910 -0.053065 0.032 Uiso 1 1 calc R U . . .
C18A C 0.09007(13) -0.30572(13) -0.10338(12) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.101855 -0.244747 -0.064316 0.037 Uiso 1 1 calc R U . . .
H18B H 0.118358 -0.301229 -0.143878 0.037 Uiso 1 1 calc R U . . .
C19A C -0.01541(12) -0.33024(13) -0.14110(11) 0.0283(4) Uani 1 1 d . . . . .
H19A H -0.038449 -0.290381 -0.174392 0.034 Uiso 1 1 calc R U . . .
H19B H -0.027143 -0.393985 -0.175561 0.034 Uiso 1 1 calc R U . . .
N20A N -0.07159(10) -0.32187(10) -0.08620(8) 0.0241(3) Uani 1 1 d . . . . .
C21A C -0.07430(14) -0.22421(12) -0.04818(12) 0.0324(4) Uani 1 1 d . . . . .
H21A H -0.101560 -0.194151 -0.087974 0.039 Uiso 1 1 calc R U . . .
H21B H -0.010505 -0.195279 -0.018124 0.039 Uiso 1 1 calc R U . . .
H21C H -0.112623 -0.218359 -0.013223 0.039 Uiso 1 1 calc R U . . .
C22A C -0.16884(12) -0.36069(13) -0.13477(11) 0.0315(4) Uani 1 1 d . . . . .
H22A H -0.210154 -0.350249 -0.102042 0.038 Uiso 1 1 calc R U . . .
H22B H -0.170436 -0.426476 -0.158608 0.038 Uiso 1 1 calc R U . . .
H22C H -0.190145 -0.330966 -0.175738 0.038 Uiso 1 1 calc R U . . .
N23A N -0.02555(10) -0.52167(9) -0.08009(8) 0.0219(3) Uani 1 1 d . . . . .
N24A N -0.03503(10) -0.54731(10) -0.14851(8) 0.0236(3) Uani 1 1 d . . . . .
N25A N -0.04405(13) -0.57401(12) -0.21460(9) 0.0375(4) Uani 1 1 d . . . . .
H16A H 0.1374(14) -0.4154(14) 0.0211(12) 0.027(5) Uiso 1 1 d . . . . .
NiB Ni 0.39882(2) 0.54448(2) 0.50011(2) 0.01670(5) Uani 1 1 d . . . . .
O1B O 0.45849(8) 0.64524(8) 0.47415(7) 0.0232(2) Uani 1 1 d . . . . .
C2B C 0.46963(11) 0.73225(11) 0.50835(10) 0.0211(3) Uani 1 1 d . . . . .
C3B C 0.51733(12) 0.79214(12) 0.48151(11) 0.0255(3) Uani 1 1 d . . . . .
C4B C 0.53163(12) 0.88506(12) 0.51600(11) 0.0292(4) Uani 1 1 d . . . . .
H4B H 0.562749 0.922710 0.496053 0.035 Uiso 1 1 calc R U . . .
C5B C 0.50109(13) 0.92510(12) 0.58001(11) 0.0301(4) Uani 1 1 d . . . . .
H5B H 0.511618 0.989344 0.603791 0.036 Uiso 1 1 calc R U . . .
C6B C 0.45562(12) 0.86986(12) 0.60785(11) 0.0275(4) Uani 1 1 d . . . . .
H6B H 0.434636 0.896738 0.651244 0.033 Uiso 1 1 calc R U . . .
C7B C 0.43921(11) 0.77412(11) 0.57371(10) 0.0224(3) Uani 1 1 d . . . . .
O8B O 0.55790(10) 0.75621(9) 0.42378(8) 0.0334(3) Uani 1 1 d . . . . .
C9B C 0.49529(17) 0.71127(15) 0.34766(12) 0.0426(5) Uani 1 1 d . . . . .
H9B1 H 0.451424 0.664621 0.351151 0.051 Uiso 1 1 calc R U . . .
H9B2 H 0.531714 0.679531 0.313922 0.051 Uiso 1 1 calc R U . . .
C10B C 0.4405(2) 0.7767(2) 0.31148(16) 0.0731(9) Uani 1 1 d . . . . .
H10D H 0.396983 0.801101 0.340126 0.088 Uiso 1 1 calc R U . . .
H10E H 0.405104 0.744875 0.257085 0.088 Uiso 1 1 calc R U . . .
H10F H 0.483490 0.826983 0.313494 0.088 Uiso 1 1 calc R U . . .
C11B C 0.39621(11) 0.72312(11) 0.61205(10) 0.0235(3) Uani 1 1 d . . . . .
H11B H 0.383929 0.758287 0.657788 0.028 Uiso 1 1 calc R U . . .
N12B N 0.37259(10) 0.63659(9) 0.59216(8) 0.0225(3) Uani 1 1 d . . . . .
C13B C 0.33018(13) 0.60633(12) 0.64438(11) 0.0296(4) Uani 1 1 d . . . . .
H13C H 0.261152 0.600612 0.622123 0.036 Uiso 1 1 calc R U . . .
H13D H 0.348057 0.654177 0.695398 0.036 Uiso 1 1 calc R U . . .
C14B C 0.35829(13) 0.51634(12) 0.65768(11) 0.0286(4) Uani 1 1 d . . . . .
H14C H 0.427428 0.518964 0.672628 0.034 Uiso 1 1 calc R U . . .
H14D H 0.339094 0.509047 0.702023 0.034 Uiso 1 1 calc R U . . .
C15B C 0.31659(13) 0.43290(12) 0.58807(11) 0.0285(4) Uani 1 1 d . . . . .
H15C H 0.327057 0.377450 0.605238 0.034 Uiso 1 1 calc R U . . .
H15D H 0.248090 0.434580 0.568437 0.034 Uiso 1 1 calc R U . . .
N16B N 0.35655(10) 0.42594(10) 0.52319(9) 0.0230(3) Uani 1 1 d . . . . .
C17B C 0.30155(13) 0.35117(12) 0.45371(11) 0.0312(4) Uani 1 1 d . . . . .
H17C H 0.288024 0.297880 0.470433 0.037 Uiso 1 1 calc R U . . .
H17D H 0.339823 0.332340 0.418281 0.037 Uiso 1 1 calc R U . . .
C18B C 0.20998(13) 0.37783(15) 0.40945(13) 0.0396(5) Uani 1 1 d . . . . .
H18C H 0.176202 0.405200 0.446849 0.047 Uiso 1 1 calc R U . . .
H18D H 0.170882 0.321746 0.372039 0.047 Uiso 1 1 calc R U . . .
C19B C 0.21997(13) 0.44457(14) 0.36518(12) 0.0364(4) Uani 1 1 d . . . . .
H19C H 0.258327 0.419153 0.331081 0.044 Uiso 1 1 calc R U . . .
H19D H 0.156983 0.448350 0.330966 0.044 Uiso 1 1 calc R U . . .
N20B N 0.26266(11) 0.53896(11) 0.41298(10) 0.0333(4) Uani 1 1 d . . . . .
C21B C 0.27389(16) 0.58855(16) 0.35834(13) 0.0468(6) Uani 1 1 d . . . . .
H21D H 0.317956 0.560022 0.331842 0.056 Uiso 1 1 calc R U . . .
H21E H 0.298102 0.652409 0.387306 0.056 Uiso 1 1 calc R U . . .
H21F H 0.213051 0.586047 0.319670 0.056 Uiso 1 1 calc R U . . .
C22B C 0.19494(15) 0.58430(18) 0.45073(15) 0.0561(7) Uani 1 1 d . . . . .
H22D H 0.136005 0.584183 0.410710 0.067 Uiso 1 1 calc R U . . .
H22E H 0.220821 0.647438 0.480968 0.067 Uiso 1 1 calc R U . . .
H22F H 0.183238 0.551254 0.485472 0.067 Uiso 1 1 calc R U . . .
N23B N 0.46001(9) 0.45926(9) 0.42115(8) 0.0197(3) Uani 1 1 d . . . . .
N24B N 0.43372(9) 0.42876(10) 0.35202(8) 0.0231(3) Uani 1 1 d . . . . .
N25B N 0.40917(13) 0.39871(15) 0.28480(10) 0.0457(5) Uani 1 1 d . . . . .
H16B H 0.4122(16) 0.4105(14) 0.5362(12) 0.032(6) Uiso 1 1 d . . . . .
NiC Ni 0.48357(2) -0.10524(2) 0.00796(2) 0.01589(5) Uani 1 1 d . . . . .
O1C O 0.35010(8) -0.08148(8) -0.00844(7) 0.0224(2) Uani 1 1 d . . . . .
C2C C 0.30461(11) -0.06844(11) 0.04133(10) 0.0206(3) Uani 1 1 d . . . . .
C3C C 0.21100(12) -0.04315(12) 0.01886(11) 0.0265(4) Uani 1 1 d . . . . .
C4C C 0.16007(13) -0.02348(13) 0.07029(12) 0.0320(4) Uani 1 1 d . . . . .
H4C H 0.099029 -0.005535 0.054338 0.038 Uiso 1 1 calc R U . . .
C5C C 0.19755(14) -0.02970(13) 0.14636(12) 0.0343(4) Uani 1 1 d . . . . .
H5C H 0.162251 -0.015446 0.181825 0.041 Uiso 1 1 calc R U . . .
C6C C 0.28488(13) -0.05630(12) 0.16893(11) 0.0303(4) Uani 1 1 d . . . . .
H6C H 0.309464 -0.061357 0.220090 0.036 Uiso 1 1 calc R U . . .
C7C C 0.33973(12) -0.07656(11) 0.11760(10) 0.0226(3) Uani 1 1 d . . . . .
O8C O 0.18085(9) -0.04118(11) -0.05682(9) 0.0388(3) Uani 1 1 d . . . . .
C9C C 0.08452(13) -0.03175(16) -0.08963(14) 0.0428(5) Uani 1 1 d . . . . .
H9C1 H 0.071109 0.030807 -0.066172 0.051 Uiso 1 1 calc R U . . .
H9C2 H 0.044366 -0.075705 -0.079214 0.051 Uiso 1 1 calc R U . . .
C10C C 0.06489(16) -0.0500(2) -0.17511(16) 0.0624(8) Uani 1 1 d . . . . .
H10G H 0.106879 -0.007952 -0.184782 0.075 Uiso 1 1 calc R U . . .
H10H H -0.000295 -0.041006 -0.198636 0.075 Uiso 1 1 calc R U . . .
H10I H 0.075171 -0.113118 -0.198184 0.075 Uiso 1 1 calc R U . . .
C11C C 0.42946(12) -0.10758(11) 0.14614(10) 0.0235(3) Uani 1 1 d . . . . .
H11C H 0.445904 -0.110432 0.198172 0.028 Uiso 1 1 calc R U . . .
N12C N 0.49024(10) -0.13193(9) 0.11030(8) 0.0218(3) Uani 1 1 d . . . . .
C13C C 0.57537(13) -0.16276(13) 0.15479(10) 0.0286(4) Uani 1 1 d . . . . .
H13E H 0.574793 -0.229141 0.131050 0.034 Uiso 1 1 calc R U . . .
H13F H 0.573831 -0.153185 0.208724 0.034 Uiso 1 1 calc R U . . .
C14C C 0.66610(12) -0.11366(12) 0.15766(10) 0.0267(4) Uani 1 1 d . . . . .
H14E H 0.661013 -0.047189 0.170613 0.032 Uiso 1 1 calc R U . . .
H14F H 0.718029 -0.124029 0.199969 0.032 Uiso 1 1 calc R U . . .
C15C C 0.69008(12) -0.14432(13) 0.08204(10) 0.0277(4) Uani 1 1 d . . . . .
H15E H 0.755277 -0.119404 0.091515 0.033 Uiso 1 1 calc R U . . .
H15F H 0.686915 -0.211801 0.065326 0.033 Uiso 1 1 calc R U . . .
N16C N 0.62683(9) -0.11479(10) 0.01827(8) 0.0201(3) Uani 1 1 d . . . . .
C17C C 0.64580(12) -0.15978(12) -0.05578(10) 0.0253(3) Uani 1 1 d . . . . .
H17E H 0.714377 -0.158292 -0.045799 0.030 Uiso 1 1 calc R U . . .
H17F H 0.621540 -0.124895 -0.093149 0.030 Uiso 1 1 calc R U . . .
C18C C 0.60129(13) -0.25853(12) -0.09231(11) 0.0298(4) Uani 1 1 d . . . . .
H18E H 0.629724 -0.289005 -0.132806 0.036 Uiso 1 1 calc R U . . .
H18F H 0.616729 -0.290193 -0.051675 0.036 Uiso 1 1 calc R U . . .
C19C C 0.49557(13) -0.27016(12) -0.12892(10) 0.0275(4) Uani 1 1 d . . . . .
H19E H 0.480049 -0.233509 -0.165863 0.033 Uiso 1 1 calc R U . . .
H19F H 0.475467 -0.335062 -0.159547 0.033 Uiso 1 1 calc R U . . .
N20C N 0.43974(10) -0.24349(10) -0.07381(9) 0.0249(3) Uani 1 1 d . . . . .
C21C C 0.34123(13) -0.24999(14) -0.12217(12) 0.0347(4) Uani 1 1 d . . . . .
H21G H 0.322691 -0.311046 -0.159818 0.042 Uiso 1 1 calc R U . . .
H21H H 0.334872 -0.204006 -0.150083 0.042 Uiso 1 1 calc R U . . .
H21I H 0.300816 -0.239216 -0.088689 0.042 Uiso 1 1 calc R U . . .
C22C C 0.44445(17) -0.31086(13) -0.03020(12) 0.0388(5) Uani 1 1 d . . . . .
H22G H 0.408517 -0.293042 0.006521 0.047 Uiso 1 1 calc R U . . .
H22H H 0.509920 -0.312879 -0.001464 0.047 Uiso 1 1 calc R U . . .
H22I H 0.418039 -0.371349 -0.066738 0.047 Uiso 1 1 calc R U . . .
N23C N 0.47716(9) -0.03966(9) -0.07824(7) 0.0181(3) Uani 1 1 d . . . . .
N24C N 0.45201(10) -0.06719(9) -0.14745(8) 0.0215(3) Uani 1 1 d . . . . .
N25C N 0.42803(15) -0.09274(12) -0.21516(9) 0.0432(5) Uani 1 1 d . . . . .
H16C H 0.6420(13) -0.0599(14) 0.0283(11) 0.020(5) Uiso 1 1 d . . . . .
NiD Ni 0.89534(2) 1.03353(2) 0.50261(2) 0.01578(5) Uani 1 1 d . . . . .
O1D O 0.95005(8) 1.15622(8) 0.50696(7) 0.0226(2) Uani 1 1 d . . . . .
C2D C 0.92594(11) 1.19870(12) 0.45484(11) 0.0246(3) Uani 1 1 d . . . . .
C3D C 0.98206(13) 1.28081(13) 0.46467(13) 0.0330(4) Uani 1 1 d . . . . .
C4D C 0.96153(14) 1.32680(15) 0.40994(15) 0.0430(5) Uani 1 1 d . . . . .
H4D H 0.999968 1.380970 0.418172 0.052 Uiso 1 1 calc R U . . .
C5D C 0.88527(15) 1.29553(17) 0.34239(15) 0.0474(6) Uani 1 1 d . . . . .
H5D H 0.872261 1.327527 0.304521 0.057 Uiso 1 1 calc R U . . .
C6D C 0.82912(14) 1.21776(15) 0.33129(13) 0.0384(5) Uani 1 1 d . . . . .
H6D H 0.776941 1.196542 0.285415 0.046 Uiso 1 1 calc R U . . .
C7D C 0.84726(12) 1.16870(13) 0.38654(11) 0.0268(4) Uani 1 1 d . . . . .
O8D O 1.06310(9) 1.31100(10) 0.52730(9) 0.0385(3) Uani 1 1 d . . . . .
C9D C 1.05314(18) 1.33483(19) 0.60459(16) 0.0595(7) Uani 1 1 d . . . . .
H9D1 H 1.025164 1.393217 0.613483 0.071 Uiso 1 1 calc R U . A 1
H9D2 H 1.008045 1.287480 0.605644 0.071 Uiso 1 1 calc R U . A 1
C10D C 1.1170(10) 1.3420(11) 0.6532(8) 0.048(5) Uani 0.175(8) 1 d . U P B 1
H10J H 1.129957 1.281764 0.659461 0.072 Uiso 0.175(8) 1 calc R U P B 1
H10K H 1.108675 1.381640 0.701111 0.072 Uiso 0.175(8) 1 calc R U P B 1
H10L H 1.169643 1.369131 0.642581 0.072 Uiso 0.175(8) 1 calc R U P B 1
C10E C 1.1009(4) 1.4221(4) 0.6554(3) 0.140(3) Uani 0.825(8) 1 d . . P B 2
H10M H 1.168645 1.420843 0.665927 0.210 Uiso 0.825(8) 1 calc R U P B 2
H10N H 1.085986 1.435480 0.704485 0.210 Uiso 0.825(8) 1 calc R U P B 2
H10O H 1.080581 1.469638 0.630378 0.210 Uiso 0.825(8) 1 calc R U P B 2
C11D C 0.78263(11) 1.08825(12) 0.36824(10) 0.0240(3) Uani 1 1 d . . . . .
H11D H 0.732720 1.075450 0.320783 0.029 Uiso 1 1 calc R U . . .
N12D N 0.78421(9) 1.03185(9) 0.40810(8) 0.0198(3) Uani 1 1 d . . . . .
C13D C 0.70758(11) 0.95651(12) 0.37409(10) 0.0247(3) Uani 1 1 d . . . . .
H13G H 0.672543 0.957031 0.320721 0.030 Uiso 1 1 calc R U . . .
H13H H 0.663816 0.967283 0.405367 0.030 Uiso 1 1 calc R U . . .
C14D C 0.74050(12) 0.86245(12) 0.37037(10) 0.0255(3) Uani 1 1 d . . . . .
H14G H 0.688631 0.815409 0.334572 0.031 Uiso 1 1 calc R U . . .
H14H H 0.792974 0.856490 0.348016 0.031 Uiso 1 1 calc R U . . .
C15D C 0.77247(12) 0.84334(12) 0.44860(10) 0.0255(3) Uani 1 1 d . . . . .
H15G H 0.722152 0.854761 0.473226 0.031 Uiso 1 1 calc R U . . .
H15H H 0.781940 0.777949 0.439635 0.031 Uiso 1 1 calc R U . . .
N16D N 0.86023(9) 0.89938(9) 0.50325(8) 0.0196(3) Uani 1 1 d . . . . .
C17D C 0.87537(12) 0.88763(12) 0.58170(10) 0.0249(3) Uani 1 1 d . . . . .
H17G H 0.942418 0.904942 0.612192 0.030 Uiso 1 1 calc R U . . .
H17H H 0.860060 0.822351 0.575780 0.030 Uiso 1 1 calc R U . . .
C18D C 0.81659(13) 0.94446(13) 0.62660(11) 0.0281(4) Uani 1 1 d . . . . .
H18G H 0.818951 0.922982 0.672104 0.034 Uiso 1 1 calc R U . . .
H18H H 0.750643 0.933322 0.592718 0.034 Uiso 1 1 calc R U . . .
C19D C 0.84640(12) 1.04674(12) 0.65530(10) 0.0255(3) Uani 1 1 d . . . . .
H19G H 0.812045 1.075457 0.691859 0.031 Uiso 1 1 calc R U . . .
H19H H 0.913916 1.057162 0.685190 0.031 Uiso 1 1 calc R U . . .
N20D N 0.83120(9) 1.09456(10) 0.59441(8) 0.0216(3) Uani 1 1 d . . . . .
C21D C 0.87223(14) 1.19066(12) 0.63442(11) 0.0299(4) Uani 1 1 d . . . . .
H21J H 0.858825 1.225704 0.596851 0.036 Uiso 1 1 calc R U . . .
H21K H 0.940180 1.192851 0.656952 0.036 Uiso 1 1 calc R U . . .
H21L H 0.844849 1.217038 0.675953 0.036 Uiso 1 1 calc R U . . .
C22D C 0.72969(12) 1.09540(15) 0.55962(11) 0.0336(4) Uani 1 1 d . . . . .
H22J H 0.699798 1.032508 0.534003 0.040 Uiso 1 1 calc R U . . .
H22K H 0.719223 1.129191 0.521178 0.040 Uiso 1 1 calc R U . . .
H22L H 0.702600 1.125055 0.600580 0.040 Uiso 1 1 calc R U . . .
N23D N 1.02839(9) 1.02845(9) 0.57973(7) 0.0185(3) Uani 1 1 d . . . . .
N24D N 1.06192(9) 1.06243(9) 0.64841(8) 0.0205(3) Uani 1 1 d . . . . .
N25D N 1.09544(11) 1.09479(13) 0.71494(9) 0.0385(4) Uani 1 1 d . . . . .
H16D H 0.9061(15) 0.8743(14) 0.4900(12) 0.026(5) Uiso 1 1 d . . . . .
C26 C 0.35001(18) 0.17780(18) 0.26676(17) 0.0603(7) Uani 1 1 d . . . . .
H26A H 0.375605 0.165679 0.316933 0.090 Uiso 1 1 calc R U . . .
H26B H 0.382827 0.234388 0.267936 0.090 Uiso 1 1 calc R U . . .
H26C H 0.358547 0.126935 0.225131 0.090 Uiso 1 1 calc R U . . .
C27 C 0.25259(18) 0.18709(15) 0.25263(13) 0.0435(5) Uani 1 1 d . . . . .
N28 N 0.17395(18) 0.19372(15) 0.24292(14) 0.0624(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NiA O1A 2.0226(12) . ?
NiA N12A 2.0468(14) . ?
NiA N23A 2.1192(14) . ?
NiA N16A 2.1301(14) . ?
NiA N20A 2.1949(14) . ?
NiA N23A 2.2048(14) 2_545 ?
O1A C2A 1.293(2) . ?
C2A C7A 1.424(3) . ?
C2A C3A 1.438(2) . ?
C3A C4A 1.374(3) . ?
C3A O8A 1.381(2) . ?
C4A C5A 1.395(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.410(3) . ?
C6A H6A 0.9500 . ?
C7A C11A 1.444(2) . ?
O8A C9A 1.447(3) . ?
C9A C10A 1.437(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A N12A 1.288(2) . ?
C11A H11A 0.9500 . ?
N12A C13A 1.473(2) . ?
C13A C14A 1.524(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.514(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A N16A 1.486(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C17A 1.481(2) . ?
N16A H16A 0.84(2) . ?
C17A C18A 1.526(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.525(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N20A 1.493(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.476(2) . ?
N20A C22A 1.484(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
N23A N24A 1.199(2) . ?
N24A N25A 1.160(2) . ?
NiB O1B 2.0100(12) . ?
NiB N12B 2.0507(14) . ?
NiB N16B 2.1075(14) . ?
NiB N23B 2.1267(13) . ?
NiB N20B 2.1986(15) . ?
NiB N23B 2.2162(13) 2_666 ?
O1B C2B 1.293(2) . ?
C2B C7B 1.425(2) . ?
C2B C3B 1.432(2) . ?
C3B C4B 1.374(2) . ?
C3B O8B 1.385(2) . ?
C4B C5B 1.399(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.413(2) . ?
C6B H6B 0.9500 . ?
C7B C11B 1.452(2) . ?
O8B C9B 1.430(3) . ?
C9B C10B 1.495(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B N12B 1.285(2) . ?
C11B H11B 0.9500 . ?
N12B C13B 1.479(2) . ?
C13B C14B 1.517(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.516(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B N16B 1.488(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N16B C17B 1.483(2) . ?
N16B H16B 0.86(2) . ?
C17B C18B 1.516(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.517(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B N20B 1.488(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N20B C21B 1.480(3) . ?
N20B C22B 1.482(3) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
N23B N24B 1.1908(19) . ?
N24B N25B 1.158(2) . ?
NiC O1C 1.9946(11) . ?
NiC N12C 2.0501(14) . ?
NiC N23C 2.1121(13) . ?
NiC N16C 2.1149(13) . ?
NiC N20C 2.1974(14) . ?
NiC N23C 2.2107(13) 2_655 ?
O1C C2C 1.2865(19) . ?
C2C C7C 1.418(2) . ?
C2C C3C 1.440(2) . ?
C3C O8C 1.370(2) . ?
C3C C4C 1.374(2) . ?
C4C C5C 1.407(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.364(3) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.419(2) . ?
C6C H6C 0.9500 . ?
C7C C11C 1.441(2) . ?
O8C C9C 1.426(2) . ?
C9C C10C 1.489(4) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11C N12C 1.288(2) . ?
C11C H11C 0.9500 . ?
N12C C13C 1.476(2) . ?
C13C C14C 1.522(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.518(2) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C N16C 1.484(2) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
N16C C17C 1.483(2) . ?
N16C H16C 0.82(2) . ?
C17C C18C 1.524(3) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.519(3) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C N20C 1.493(2) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
N20C C22C 1.477(2) . ?
N20C C21C 1.478(2) . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
N23C N24C 1.1892(19) . ?
N24C N25C 1.163(2) . ?
NiD O1D 2.0069(12) . ?
NiD N12D 2.0461(13) . ?
NiD N16D 2.1162(14) . ?
NiD N23D 2.1167(13) . ?
NiD N23D 2.2069(13) 2_776 ?
NiD N20D 2.2111(13) . ?
O1D C2D 1.293(2) . ?
C2D C7D 1.421(3) . ?
C2D C3D 1.436(2) . ?
C3D C4D 1.370(3) . ?
C3D O8D 1.385(2) . ?
C4D C5D 1.394(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(3) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.413(3) . ?
C6D H6D 0.9500 . ?
C7D C11D 1.449(3) . ?
O8D C9D 1.449(3) . ?
C9D C10D 1.093(14) . ?
C9D C10E 1.438(5) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D H10J 0.9800 . ?
C10D H10K 0.9800 . ?
C10D H10L 0.9800 . ?
C10E H10M 0.9800 . ?
C10E H10N 0.9800 . ?
C10E H10O 0.9800 . ?
C11D N12D 1.288(2) . ?
C11D H11D 0.9500 . ?
N12D C13D 1.473(2) . ?
C13D C14D 1.525(2) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.520(2) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D N16D 1.484(2) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
N16D C17D 1.487(2) . ?
N16D H16D 0.86(2) . ?
C17D C18D 1.520(2) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.520(3) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D N20D 1.490(2) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
N20D C22D 1.475(2) . ?
N20D C21D 1.480(2) . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
N23D N24D 1.1946(19) . ?
N24D N25D 1.158(2) . ?
C26 C27 1.426(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N28 1.152(3) . ?

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 N12A 90.17(5) . . ?
O1A NiA N23A 85.21(5) . . ?
N12A NiA N23A 165.74(6) . . ?
O1A NiA N16A 171.21(5) . . ?
N12A NiA N16A 95.88(6) . . ?
N23A NiA N16A 87.40(5) . . ?
O1A NiA N20A 92.55(5) . . ?
N12A NiA N20A 98.69(6) . . ?
N23A NiA N20A 94.99(5) . . ?
N16A NiA N20A 92.82(5) . . ?
O1A NiA N23A 87.60(5) . 2_545 ?
N12A NiA N23A 87.08(5) . 2_545 ?
N23A NiA N23A 79.26(6) . 2_545 ?
N16A NiA N23A 86.36(5) . 2_545 ?
N20A NiA N23A 174.22(5) . 2_545 ?
C2A O1A NiA 128.15(11) . . ?
O1A C2A C7A 124.70(16) . . ?
O1A C2A C3A 119.39(17) . . ?
C7A C2A C3A 115.90(16) . . ?
C4A C3A O8A 118.87(17) . . ?
C4A C3A C2A 121.73(19) . . ?
O8A C3A C2A 119.20(17) . . ?
C3A C4A C5A 121.34(19) . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A H4A 119.3 . . ?
C6A C5A C4A 118.78(19) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C7A 121.6(2) . . ?
C5A C6A H6A 119.2 . . ?
C7A C6A H6A 119.2 . . ?
C6A C7A C2A 120.59(17) . . ?
C6A C7A C11A 116.10(17) . . ?
C2A C7A C11A 123.30(16) . . ?
C3A O8A C9A 116.62(16) . . ?
C10A C9A O8A 111.4(2) . . ?
C10A C9A H9A1 109.3 . . ?
O8A C9A H9A1 109.3 . . ?
C10A C9A H9A2 109.3 . . ?
O8A C9A H9A2 109.3 . . ?
H9A1 C9A H9A2 108.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N12A C11A C7A 127.93(16) . . ?
N12A C11A H11A 116.0 . . ?
C7A C11A H11A 116.0 . . ?
C11A N12A C13A 114.67(15) . . ?
C11A N12A NiA 124.27(12) . . ?
C13A N12A NiA 120.17(11) . . ?
N12A C13A C14A 113.25(14) . . ?
N12A C13A H13A 108.9 . . ?
C14A C13A H13A 108.9 . . ?
N12A C13A H13B 108.9 . . ?
C14A C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
C15A C14A C13A 113.17(16) . . ?
C15A C14A H14A 108.9 . . ?
C13A C14A H14A 108.9 . . ?
C15A C14A H14B 108.9 . . ?
C13A C14A H14B 108.9 . . ?
H14A C14A H14B 107.8 . . ?
N16A C15A C14A 113.25(14) . . ?
N16A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
N16A C15A H15B 108.9 . . ?
C14A C15A H15B 108.9 . . ?
H15A C15A H15B 107.7 . . ?
C17A N16A C15A 109.19(13) . . ?
C17A N16A NiA 115.75(10) . . ?
C15A N16A NiA 121.43(11) . . ?
C17A N16A H16A 104.9(14) . . ?
C15A N16A H16A 106.2(14) . . ?
NiA N16A H16A 96.7(14) . . ?
N16A C17A C18A 112.74(15) . . ?
N16A C17A H17A 109.0 . . ?
C18A C17A H17A 109.0 . . ?
N16A C17A H17B 109.0 . . ?
C18A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C19A C18A C17A 114.50(15) . . ?
C19A C18A H18A 108.6 . . ?
C17A C18A H18A 108.6 . . ?
C19A C18A H18B 108.6 . . ?
C17A C18A H18B 108.6 . . ?
H18A C18A H18B 107.6 . . ?
N20A C19A C18A 115.74(15) . . ?
N20A C19A H19A 108.3 . . ?
C18A C19A H19A 108.3 . . ?
N20A C19A H19B 108.3 . . ?
C18A C19A H19B 108.3 . . ?
H19A C19A H19B 107.4 . . ?
C21A N20A C22A 107.14(14) . . ?
C21A N20A C19A 109.18(14) . . ?
C22A N20A C19A 106.36(14) . . ?
C21A N20A NiA 110.37(11) . . ?
C22A N20A NiA 108.68(10) . . ?
C19A N20A NiA 114.77(10) . . ?
N20A C21A H21A 109.5 . . ?
N20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N20A C22A H22A 109.5 . . ?
N20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N24A N23A NiA 135.05(12) . . ?
N24A N23A NiA 123.39(11) . 2_545 ?
NiA N23A NiA 100.74(6) . 2_545 ?
N25A N24A N23A 178.52(18) . . ?
O1B NiB N12B 91.21(5) . . ?
O1B NiB N16B 169.60(5) . . ?
N12B NiB N16B 96.52(6) . . ?
O1B NiB N23B 83.28(5) . . ?
N12B NiB N23B 166.26(5) . . ?
N16B NiB N23B 87.63(5) . . ?
O1B NiB N20B 93.44(6) . . ?
N12B NiB N20B 97.13(6) . . ?
N16B NiB N20B 92.50(6) . . ?
N23B NiB N20B 95.76(6) . . ?
O1B NiB N23B 86.26(5) . 2_666 ?
N12B NiB N23B 88.40(5) . 2_666 ?
N16B NiB N23B 87.01(5) . 2_666 ?
N23B NiB N23B 78.71(5) . 2_666 ?
N20B NiB N23B 174.47(6) . 2_666 ?
C2B O1B NiB 128.74(11) . . ?
O1B C2B C7B 124.23(15) . . ?
O1B C2B C3B 119.45(15) . . ?
C7B C2B C3B 116.30(15) . . ?
C4B C3B O8B 117.95(16) . . ?
C4B C3B C2B 121.89(16) . . ?
O8B C3B C2B 119.91(15) . . ?
C3B C4B C5B 121.07(17) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 118.80(16) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
C5B C6B C7B 121.77(17) . . ?
C5B C6B H6B 119.1 . . ?
C7B C6B H6B 119.1 . . ?
C6B C7B C2B 120.16(16) . . ?
C6B C7B C11B 116.17(15) . . ?
C2B C7B C11B 123.55(15) . . ?
C3B O8B C9B 116.58(15) . . ?
O8B C9B C10B 112.0(2) . . ?
O8B C9B H9B1 109.2 . . ?
C10B C9B H9B1 109.2 . . ?
O8B C9B H9B2 109.2 . . ?
C10B C9B H9B2 109.2 . . ?
H9B1 C9B H9B2 107.9 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N12B C11B C7B 128.44(16) . . ?
N12B C11B H11B 115.8 . . ?
C7B C11B H11B 115.8 . . ?
C11B N12B C13B 114.81(14) . . ?
C11B N12B NiB 123.67(12) . . ?
C13B N12B NiB 121.39(11) . . ?
N12B C13B C14B 114.65(14) . . ?
N12B C13B H13C 108.6 . . ?
C14B C13B H13C 108.6 . . ?
N12B C13B H13D 108.6 . . ?
C14B C13B H13D 108.6 . . ?
H13C C13B H13D 107.6 . . ?
C15B C14B C13B 114.70(16) . . ?
C15B C14B H14C 108.6 . . ?
C13B C14B H14C 108.6 . . ?
C15B C14B H14D 108.6 . . ?
C13B C14B H14D 108.6 . . ?
H14C C14B H14D 107.6 . . ?
N16B C15B C14B 113.65(14) . . ?
N16B C15B H15C 108.8 . . ?
C14B C15B H15C 108.8 . . ?
N16B C15B H15D 108.8 . . ?
C14B C15B H15D 108.8 . . ?
H15C C15B H15D 107.7 . . ?
C17B N16B C15B 109.58(13) . . ?
C17B N16B NiB 115.28(11) . . ?
C15B N16B NiB 120.60(11) . . ?
C17B N16B H16B 106.1(14) . . ?
C15B N16B H16B 108.9(14) . . ?
NiB N16B H16B 94.0(14) . . ?
N16B C17B C18B 113.22(15) . . ?
N16B C17B H17C 108.9 . . ?
C18B C17B H17C 108.9 . . ?
N16B C17B H17D 108.9 . . ?
C18B C17B H17D 108.9 . . ?
H17C C17B H17D 107.7 . . ?
C17B C18B C19B 114.89(16) . . ?
C17B C18B H18C 108.5 . . ?
C19B C18B H18C 108.5 . . ?
C17B C18B H18D 108.5 . . ?
C19B C18B H18D 108.5 . . ?
H18C C18B H18D 107.5 . . ?
N20B C19B C18B 116.46(17) . . ?
N20B C19B H19C 108.2 . . ?
C18B C19B H19C 108.2 . . ?
N20B C19B H19D 108.2 . . ?
C18B C19B H19D 108.2 . . ?
H19C C19B H19D 107.3 . . ?
C21B N20B C22B 107.16(18) . . ?
C21B N20B C19B 106.91(16) . . ?
C22B N20B C19B 108.20(17) . . ?
C21B N20B NiB 109.71(12) . . ?
C22B N20B NiB 110.81(13) . . ?
C19B N20B NiB 113.77(11) . . ?
N20B C21B H21D 109.5 . . ?
N20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N20B C22B H22D 109.5 . . ?
N20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N24B N23B NiB 131.76(11) . . ?
N24B N23B NiB 126.44(11) . 2_666 ?
NiB N23B NiB 101.28(5) . 2_666 ?
N25B N24B N23B 179.18(19) . . ?
O1C NiC N12C 90.84(5) . . ?
O1C NiC N23C 84.56(5) . . ?
N12C NiC N23C 163.83(5) . . ?
O1C NiC N16C 171.63(5) . . ?
N12C NiC N16C 95.85(5) . . ?
N23C NiC N16C 87.64(5) . . ?
O1C NiC N20C 90.64(5) . . ?
N12C NiC N20C 100.02(6) . . ?
N23C NiC N20C 95.53(5) . . ?
N16C NiC N20C 93.14(6) . . ?
O1C NiC N23C 87.48(5) . 2_655 ?
N12C NiC N23C 86.39(5) . 2_655 ?
N23C NiC N23C 77.94(5) . 2_655 ?
N16C NiC N23C 87.92(5) . 2_655 ?
N20C NiC N23C 173.35(5) . 2_655 ?
C2C O1C NiC 127.85(11) . . ?
O1C C2C C7C 124.96(15) . . ?
O1C C2C C3C 118.23(15) . . ?
C7C C2C C3C 116.81(15) . . ?
O8C C3C C4C 125.51(16) . . ?
O8C C3C C2C 113.05(15) . . ?
C4C C3C C2C 121.45(17) . . ?
C3C C4C C5C 120.56(17) . . ?
C3C C4C H4C 119.7 . . ?
C5C C4C H4C 119.7 . . ?
C6C C5C C4C 119.63(17) . . ?
C6C C5C H5C 120.2 . . ?
C4C C5C H5C 120.2 . . ?
C5C C6C C7C 121.38(18) . . ?
C5C C6C H6C 119.3 . . ?
C7C C6C H6C 119.3 . . ?
C2C C7C C6C 120.10(16) . . ?
C2C C7C C11C 122.93(15) . . ?
C6C C7C C11C 116.94(16) . . ?
C3C O8C C9C 118.12(15) . . ?
O8C C9C C10C 107.99(18) . . ?
O8C C9C H9C1 110.1 . . ?
C10C C9C H9C1 110.1 . . ?
O8C C9C H9C2 110.1 . . ?
C10C C9C H9C2 110.1 . . ?
H9C1 C9C H9C2 108.4 . . ?
C9C C10C H10G 109.5 . . ?
C9C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C9C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
N12C C11C C7C 128.46(16) . . ?
N12C C11C H11C 115.8 . . ?
C7C C11C H11C 115.8 . . ?
C11C N12C C13C 115.77(14) . . ?
C11C N12C NiC 122.28(12) . . ?
C13C N12C NiC 120.79(11) . . ?
N12C C13C C14C 113.72(14) . . ?
N12C C13C H13E 108.8 . . ?
C14C C13C H13E 108.8 . . ?
N12C C13C H13F 108.8 . . ?
C14C C13C H13F 108.8 . . ?
H13E C13C H13F 107.7 . . ?
C15C C14C C13C 113.75(15) . . ?
C15C C14C H14E 108.8 . . ?
C13C C14C H14E 108.8 . . ?
C15C C14C H14F 108.8 . . ?
C13C C14C H14F 108.8 . . ?
H14E C14C H14F 107.7 . . ?
N16C C15C C14C 113.27(13) . . ?
N16C C15C H15E 108.9 . . ?
C14C C15C H15E 108.9 . . ?
N16C C15C H15F 108.9 . . ?
C14C C15C H15F 108.9 . . ?
H15E C15C H15F 107.7 . . ?
C17C N16C C15C 109.31(13) . . ?
C17C N16C NiC 114.75(10) . . ?
C15C N16C NiC 121.41(11) . . ?
C17C N16C H16C 106.3(14) . . ?
C15C N16C H16C 106.3(14) . . ?
NiC N16C H16C 96.5(13) . . ?
N16C C17C C18C 112.87(14) . . ?
N16C C17C H17E 109.0 . . ?
C18C C17C H17E 109.0 . . ?
N16C C17C H17F 109.0 . . ?
C18C C17C H17F 109.0 . . ?
H17E C17C H17F 107.8 . . ?
C19C C18C C17C 114.86(14) . . ?
C19C C18C H18E 108.6 . . ?
C17C C18C H18E 108.6 . . ?
C19C C18C H18F 108.6 . . ?
C17C C18C H18F 108.6 . . ?
H18E C18C H18F 107.5 . . ?
N20C C19C C18C 116.06(14) . . ?
N20C C19C H19E 108.3 . . ?
C18C C19C H19E 108.3 . . ?
N20C C19C H19F 108.3 . . ?
C18C C19C H19F 108.3 . . ?
H19E C19C H19F 107.4 . . ?
C22C N20C C21C 107.22(15) . . ?
C22C N20C C19C 109.33(15) . . ?
C21C N20C C19C 106.47(14) . . ?
C22C N20C NiC 109.86(11) . . ?
C21C N20C NiC 109.75(11) . . ?
C19C N20C NiC 113.96(10) . . ?
N20C C21C H21G 109.5 . . ?
N20C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
N20C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
N20C C22C H22G 109.5 . . ?
N20C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
N20C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N24C N23C NiC 132.12(11) . . ?
N24C N23C NiC 125.54(11) . 2_655 ?
NiC N23C NiC 102.06(5) . 2_655 ?
N25C N24C N23C 178.87(19) . . ?
O1D NiD N12D 91.42(5) . . ?
O1D NiD N16D 170.78(5) . . ?
N12D NiD N16D 95.91(5) . . ?
O1D NiD N23D 84.83(5) . . ?
N12D NiD N23D 165.76(5) . . ?
N16D NiD N23D 86.71(5) . . ?
O1D NiD N23D 87.81(5) . 2_776 ?
N12D NiD N23D 87.62(5) . 2_776 ?
N16D NiD N23D 86.92(5) . 2_776 ?
N23D NiD N23D 78.53(5) . 2_776 ?
O1D NiD N20D 92.31(5) . . ?
N12D NiD N20D 98.04(5) . . ?
N16D NiD N20D 92.19(5) . . ?
N23D NiD N20D 95.84(5) . . ?
N23D NiD N20D 174.34(5) 2_776 . ?
C2D O1D NiD 127.80(11) . . ?
O1D C2D C7D 124.20(16) . . ?
O1D C2D C3D 119.01(16) . . ?
C7D C2D C3D 116.78(16) . . ?
C4D C3D O8D 118.40(17) . . ?
C4D C3D C2D 121.42(19) . . ?
O8D C3D C2D 119.97(17) . . ?
C3D C4D C5D 121.20(19) . . ?
C3D C4D H4D 119.4 . . ?
C5D C4D H4D 119.4 . . ?
C6D C5D C4D 119.15(19) . . ?
C6D C5D H5D 120.4 . . ?
C4D C5D H5D 120.4 . . ?
C5D C6D C7D 121.5(2) . . ?
C5D C6D H6D 119.2 . . ?
C7D C6D H6D 119.2 . . ?
C6D C7D C2D 119.93(17) . . ?
C6D C7D C11D 116.15(17) . . ?
C2D C7D C11D 123.92(15) . . ?
C3D O8D C9D 117.25(16) . . ?
C10D C9D O8D 116.8(8) . . ?
C10E C9D O8D 114.6(3) . . ?
C10D C9D H9D1 108.1 . . ?
O8D C9D H9D1 108.1 . . ?
C10D C9D H9D2 108.1 . . ?
O8D C9D H9D2 108.1 . . ?
H9D1 C9D H9D2 107.3 . . ?
C9D C10D H10J 109.5 . . ?
C9D C10D H10K 109.5 . . ?
H10J C10D H10K 109.5 . . ?
C9D C10D H10L 109.5 . . ?
H10J C10D H10L 109.5 . . ?
H10K C10D H10L 109.5 . . ?
C9D C10E H10M 109.5 . . ?
C9D C10E H10N 109.5 . . ?
H10M C10E H10N 109.5 . . ?
C9D C10E H10O 109.5 . . ?
H10M C10E H10O 109.5 . . ?
H10N C10E H10O 109.5 . . ?
N12D C11D C7D 128.28(16) . . ?
N12D C11D H11D 115.9 . . ?
C7D C11D H11D 115.9 . . ?
C11D N12D C13D 115.40(14) . . ?
C11D N12D NiD 122.71(12) . . ?
C13D N12D NiD 121.21(11) . . ?
N12D C13D C14D 113.85(13) . . ?
N12D C13D H13G 108.8 . . ?
C14D C13D H13G 108.8 . . ?
N12D C13D H13H 108.8 . . ?
C14D C13D H13H 108.8 . . ?
H13G C13D H13H 107.7 . . ?
C15D C14D C13D 114.38(14) . . ?
C15D C14D H14G 108.7 . . ?
C13D C14D H14G 108.7 . . ?
C15D C14D H14H 108.7 . . ?
C13D C14D H14H 108.7 . . ?
H14G C14D H14H 107.6 . . ?
N16D C15D C14D 113.94(14) . . ?
N16D C15D H15G 108.8 . . ?
C14D C15D H15G 108.8 . . ?
N16D C15D H15H 108.8 . . ?
C14D C15D H15H 108.8 . . ?
H15G C15D H15H 107.7 . . ?
C15D N16D C17D 109.20(13) . . ?
C15D N16D NiD 121.56(10) . . ?
C17D N16D NiD 115.30(10) . . ?
C15D N16D H16D 107.2(13) . . ?
C17D N16D H16D 102.1(13) . . ?
NiD N16D H16D 98.5(14) . . ?
N16D C17D C18D 113.10(14) . . ?
N16D C17D H17G 109.0 . . ?
C18D C17D H17G 109.0 . . ?
N16D C17D H17H 109.0 . . ?
C18D C17D H17H 109.0 . . ?
H17G C17D H17H 107.8 . . ?
C17D C18D C19D 115.09(14) . . ?
C17D C18D H18G 108.5 . . ?
C19D C18D H18G 108.5 . . ?
C17D C18D H18H 108.5 . . ?
C19D C18D H18H 108.5 . . ?
H18G C18D H18H 107.5 . . ?
N20D C19D C18D 116.34(14) . . ?
N20D C19D H19G 108.2 . . ?
C18D C19D H19G 108.2 . . ?
N20D C19D H19H 108.2 . . ?
C18D C19D H19H 108.2 . . ?
H19G C19D H19H 107.4 . . ?
C22D N20D C21D 107.23(14) . . ?
C22D N20D C19D 109.01(14) . . ?
C21D N20D C19D 107.06(13) . . ?
C22D N20D NiD 110.27(10) . . ?
C21D N20D NiD 109.66(10) . . ?
C19D N20D NiD 113.38(10) . . ?
N20D C21D H21J 109.5 . . ?
N20D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
N20D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
N20D C22D H22J 109.5 . . ?
N20D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
N20D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
N24D N23D NiD 131.29(11) . . ?
N24D N23D NiD 126.19(10) . 2_776 ?
NiD N23D NiD 101.47(5) . 2_776 ?
N25D N24D N23D 179.12(18) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N28 C27 C26 178.1(3) . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_f1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2059606'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-29 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            'C74 H115 N17 Ni4 O12'
_chemical_formula_weight         1669.66

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0212(11)
_cell_length_b                   15.3518(12)
_cell_length_c                   18.7416(14)
_cell_angle_alpha                106.273(3)
_cell_angle_beta                 106.932(3)
_cell_angle_gamma                91.228(3)
_cell_volume                     3943.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    534
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.08

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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            196862
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         27.984
_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             18959
_reflns_number_gt                15699
_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 2014/4 (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)+(0.0284P)²+3.3868P] 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         18959
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 1.09879(2) 0.95550(2) 0.49971(2) 0.01463(5) Uani 1 1 d . . . . .
O1A O 1.03875(9) 0.85454(8) 0.52478(7) 0.0196(2) Uani 1 1 d . . . . .
O2A` O 0.94015(10) 0.74410(9) 0.57586(8) 0.0290(3) Uani 1 1 d . . . . .
O3A O 1.09019(11) 1.10831(11) 0.72053(8) 0.0409(4) Uani 1 1 d . . . . .
N1A N 1.12595(10) 0.86255(10) 0.40733(9) 0.0197(3) Uani 1 1 d . . . . .
N2A N 1.14348(10) 1.07297(10) 0.47651(9) 0.0196(3) Uani 1 1 d . . . . .
N3A N 1.23612(11) 0.95923(11) 0.58702(10) 0.0283(4) Uani 1 1 d . . . . .
N4A N 1.04361(10) 1.04081(10) 0.58256(8) 0.0173(3) Uani 1 1 d . . . . .
C1A C 1.02833(12) 0.76759(12) 0.49094(10) 0.0188(3) Uani 1 1 d . . . . .
C2A C 0.98080(13) 0.70790(12) 0.51799(11) 0.0224(4) Uani 1 1 d . . . . .
C3A C 0.96716(13) 0.61499(13) 0.48399(12) 0.0257(4) Uani 1 1 d . . . . .
H3A H 0.936050 0.577502 0.504034 0.031 Uiso 1 1 calc R U . . .
C4A C 0.99851(14) 0.57474(13) 0.42014(12) 0.0273(4) Uani 1 1 d . . . . .
H4A H 0.988526 0.510439 0.396626 0.033 Uiso 1 1 calc R U . . .
C5A C 1.04395(13) 0.62969(12) 0.39200(11) 0.0239(4) Uani 1 1 d . . . . .
H5A H 1.065206 0.602662 0.348638 0.029 Uiso 1 1 calc R U . . .
C6A C 1.05974(12) 0.72541(12) 0.42610(10) 0.0196(3) Uani 1 1 d . . . . .
C7A C 1.00289(17) 0.79006(16) 0.65229(13) 0.0362(5) Uani 1 1 d . . . . .
H7A1 H 0.966302 0.820838 0.686391 0.043 Uiso 1 1 calc R U . . .
H7A2 H 1.045549 0.837522 0.648618 0.043 Uiso 1 1 calc R U . . .
C8A C 1.0596(2) 0.7255(2) 0.68830(16) 0.0671(9) Uani 1 1 d . . . . .
H8A1 H 1.017712 0.675028 0.687207 0.080 Uiso 1 1 calc R U . . .
H8A2 H 1.095853 0.757950 0.742561 0.080 Uiso 1 1 calc R U . . .
H8A3 H 1.102394 0.701389 0.658730 0.080 Uiso 1 1 calc R U . . .
C9A C 1.10289(12) 0.77587(12) 0.38775(10) 0.0201(4) Uani 1 1 d . . . . .
H9A H 1.115855 0.740405 0.342251 0.024 Uiso 1 1 calc R U . . .
C10A C 1.16927(14) 0.89206(13) 0.35540(12) 0.0263(4) Uani 1 1 d . . . . .
H10A H 1.151892 0.843911 0.304343 0.032 Uiso 1 1 calc R U . . .
H10B H 1.238204 0.897839 0.378315 0.032 Uiso 1 1 calc R U . . .
C11A C 1.14145(14) 0.98204(13) 0.34147(11) 0.0250(4) Uani 1 1 d . . . . .
H11A H 1.161075 0.988896 0.297096 0.030 Uiso 1 1 calc R U . . .
H11B H 1.072351 0.979653 0.326221 0.030 Uiso 1 1 calc R U . . .
C12A C 1.18331(13) 1.06536(13) 0.41142(11) 0.0250(4) Uani 1 1 d . . . . .
H12A H 1.251730 1.063403 0.431129 0.030 Uiso 1 1 calc R U . . .
H12B H 1.173201 1.120747 0.394247 0.030 Uiso 1 1 calc R U . . .
C13A C 1.19985(13) 1.14723(13) 0.54605(12) 0.0261(4) Uani 1 1 d . . . . .
H13A H 1.162169 1.167174 0.581925 0.031 Uiso 1 1 calc R U . . .
H13B H 1.214304 1.200044 0.529191 0.031 Uiso 1 1 calc R U . . .
C14A C 1.29072(14) 1.11906(15) 0.58991(13) 0.0341(5) Uani 1 1 d . . . . .
H14A H 1.331064 1.174710 0.627017 0.041 Uiso 1 1 calc R U . . .
H14B H 1.323480 1.090295 0.551962 0.041 Uiso 1 1 calc R U . . .
C15A C 1.28008(13) 1.05347(15) 0.63500(12) 0.0316(5) Uani 1 1 d . . . . .
H15A H 1.342914 1.049199 0.669221 0.038 Uiso 1 1 calc R U . . .
H15B H 1.242105 1.079864 0.669297 0.038 Uiso 1 1 calc R U . . .
C16A C 1.30306(15) 0.91228(18) 0.54906(15) 0.0468(6) Uani 1 1 d . . . . .
H16A H 1.362028 0.912411 0.589143 0.056 Uiso 1 1 calc R U . . .
H16B H 1.314879 0.944238 0.513644 0.056 Uiso 1 1 calc R U . . .
H16C H 1.276522 0.849140 0.519308 0.056 Uiso 1 1 calc R U . . .
C17A C 1.22407(16) 0.91062(16) 0.64206(14) 0.0404(5) Uani 1 1 d . . . . .
H17A H 1.284735 0.912780 0.680902 0.049 Uiso 1 1 calc R U . . .
H17B H 1.199187 0.846862 0.613165 0.049 Uiso 1 1 calc R U . . .
H17C H 1.180285 0.940025 0.668564 0.049 Uiso 1 1 calc R U . . .
C18A C 1.06713(12) 1.07409(12) 0.65095(11) 0.0210(4) Uani 1 1 d . . . . .
H2A H 1.0887(16) 1.0908(14) 0.4649(12) 0.025 Uiso 1 1 d . U . . .
NiB Ni 0.47717(2) 0.10431(2) 0.00241(2) 0.01591(5) Uani 1 1 d . . . . .
O1B O 0.34475(8) 0.05971(8) -0.00873(7) 0.0213(3) Uani 1 1 d . . . . .
O2B O 0.17594(10) -0.03889(10) -0.04018(9) 0.0348(3) Uani 1 1 d . . . . .
O3B O 0.45219(11) -0.07821(11) -0.21999(8) 0.0372(4) Uani 1 1 d . . . . .
N1B N 0.47999(10) 0.20925(10) 0.09996(9) 0.0201(3) Uani 1 1 d . . . . .
N2B N 0.62041(10) 0.13243(10) 0.01177(9) 0.0193(3) Uani 1 1 d . . . . .
N3B N 0.42915(10) 0.17885(10) -0.08437(9) 0.0208(3) Uani 1 1 d . . . . .
N4B N 0.47331(10) -0.01913(10) -0.08340(9) 0.0192(3) Uani 1 1 d . . . . .
C1B C 0.29842(12) 0.08477(12) 0.04052(11) 0.0222(4) Uani 1 1 d . . . . .
C2B C 0.20869(13) 0.03656(13) 0.02488(12) 0.0272(4) Uani 1 1 d . . . . .
C3B C 0.15753(15) 0.05856(15) 0.07618(15) 0.0362(5) Uani 1 1 d . . . . .
H3B H 0.097912 0.025692 0.063470 0.043 Uiso 1 1 calc R U . . .
C4B C 0.19183(17) 0.12845(15) 0.14665(15) 0.0401(6) Uani 1 1 d . . . . .
H4B H 0.156765 0.142187 0.182418 0.048 Uiso 1 1 calc R U . . .
C5B C 0.27678(15) 0.17697(14) 0.16349(13) 0.0329(5) Uani 1 1 d . . . . .
H5B H 0.300255 0.224711 0.211360 0.039 Uiso 1 1 calc R U . . .
C6B C 0.33028(13) 0.15767(12) 0.11139(11) 0.0236(4) Uani 1 1 d . . . . .
C7B C 0.15514(17) -0.02201(18) -0.11532(15) 0.0447(6) Uani 1 1 d . . . . .
H7B1 H 0.180113 0.041283 -0.107627 0.054 Uiso 1 1 calc R U . . .
H7B2 H 0.186475 -0.064107 -0.148312 0.054 Uiso 1 1 calc R U . . .
C8B C 0.05529(19) -0.0349(2) -0.15486(17) 0.0631(8) Uani 1 1 d . . . . .
H8B1 H 0.030668 -0.097899 -0.163424 0.076 Uiso 1 1 calc R U . . .
H8B2 H 0.043323 -0.022941 -0.205325 0.076 Uiso 1 1 calc R U . . .
H8B3 H 0.024271 0.007334 -0.122616 0.076 Uiso 1 1 calc R U . . .
C9B C 0.41831(13) 0.21415(12) 0.13567(11) 0.0231(4) Uani 1 1 d . . . . .
H9B H 0.432334 0.260845 0.184224 0.028 Uiso 1 1 calc R U . . .
C10B C 0.56326(13) 0.27659(13) 0.14091(11) 0.0268(4) Uani 1 1 d . . . . .
H10C H 0.560353 0.309739 0.193588 0.032 Uiso 1 1 calc R U . . .
H10D H 0.562214 0.321700 0.111966 0.032 Uiso 1 1 calc R U . . .
C11B C 0.65517(13) 0.23436(13) 0.14936(11) 0.0261(4) Uani 1 1 d . . . . .
H11C H 0.705679 0.278009 0.191434 0.031 Uiso 1 1 calc R U . . .
H11D H 0.649773 0.178643 0.165219 0.031 Uiso 1 1 calc R U . . .
C12B C 0.68198(13) 0.20965(13) 0.07489(11) 0.0259(4) Uani 1 1 d . . . . .
H12C H 0.680278 0.263793 0.055881 0.031 Uiso 1 1 calc R U . . .
H12D H 0.747156 0.193870 0.086902 0.031 Uiso 1 1 calc R U . . .
C13B C 0.63973(13) 0.12697(13) -0.06250(11) 0.0229(4) Uani 1 1 d . . . . .
H13C H 0.619564 0.064151 -0.098450 0.028 Uiso 1 1 calc R U . . .
H13D H 0.708071 0.139436 -0.051671 0.028 Uiso 1 1 calc R U . . .
C14B C 0.58995(13) 0.19413(14) -0.10254(12) 0.0273(4) Uani 1 1 d . . . . .
H14C H 0.602096 0.255297 -0.063514 0.033 Uiso 1 1 calc R U . . .
H14D H 0.617711 0.198159 -0.143536 0.033 Uiso 1 1 calc R U . . .
C15B C 0.48480(13) 0.17019(13) -0.13968(11) 0.0252(4) Uani 1 1 d . . . . .
H15C H 0.461726 0.210096 -0.172894 0.030 Uiso 1 1 calc R U . . .
H15D H 0.472632 0.106475 -0.174410 0.030 Uiso 1 1 calc R U . . .
C16B C 0.33153(13) 0.14156(14) -0.13234(12) 0.0272(4) Uani 1 1 d . . . . .
H16D H 0.290742 0.153398 -0.099087 0.033 Uiso 1 1 calc R U . . .
H16E H 0.328612 0.075578 -0.156121 0.033 Uiso 1 1 calc R U . . .
H16F H 0.310638 0.171042 -0.173541 0.033 Uiso 1 1 calc R U . . .
C17B C 0.42766(15) 0.27672(13) -0.04573(12) 0.0284(4) Uani 1 1 d . . . . .
H17D H 0.399505 0.306798 -0.085328 0.034 Uiso 1 1 calc R U . . .
H17E H 0.491824 0.305259 -0.016591 0.034 Uiso 1 1 calc R U . . .
H17F H 0.390652 0.283016 -0.009642 0.034 Uiso 1 1 calc R U . . .
C18B C 0.46286(13) -0.04783(12) -0.15127(11) 0.0215(4) Uani 1 1 d . . . . .
H2B H 0.6368(15) 0.0848(15) 0.0214(13) 0.026 Uiso 1 1 d . U . . .
NiC Ni 1.01644(2) 0.60234(2) -0.00878(2) 0.01406(5) Uani 1 1 d . . . . .
O1C O 1.14951(8) 0.57773(9) 0.00683(7) 0.0197(3) Uani 1 1 d . . . . .
O2C O 1.31881(9) 0.53799(12) 0.05599(9) 0.0379(4) Uani 1 1 d . . . . .
O3C O 1.07442(13) 0.59352(11) 0.22072(8) 0.0432(4) Uani 1 1 d . . . . .
N1C N 1.01064(10) 0.63038(10) -0.11123(8) 0.0191(3) Uani 1 1 d . . . . .
N2C N 0.87326(10) 0.61435(10) -0.01928(8) 0.0177(3) Uani 1 1 d . . . . .
N3C N 1.06162(11) 0.74242(10) 0.07252(9) 0.0221(3) Uani 1 1 d . . . . .
N4C N 1.02504(10) 0.54397(10) 0.08172(8) 0.0163(3) Uani 1 1 d . . . . .
C1C C 1.19606(12) 0.56628(12) -0.04224(10) 0.0191(3) Uani 1 1 d . . . . .
C2C C 1.28939(13) 0.54130(13) -0.01956(12) 0.0244(4) Uani 1 1 d . . . . .
C3C C 1.34123(14) 0.52319(13) -0.07064(13) 0.0286(4) Uani 1 1 d . . . . .
H3C H 1.402344 0.505535 -0.054546 0.034 Uiso 1 1 calc R U . . .
C4C C 1.30428(14) 0.53067(13) -0.14646(12) 0.0296(4) Uani 1 1 d . . . . .
H4C H 1.339969 0.517132 -0.181759 0.035 Uiso 1 1 calc R U . . .
C5C C 1.21721(14) 0.55737(13) -0.16928(11) 0.0262(4) Uani 1 1 d . . . . .
H5C H 1.193242 0.563427 -0.220272 0.031 Uiso 1 1 calc R U . . .
C6C C 1.16158(13) 0.57632(12) -0.11815(10) 0.0205(4) Uani 1 1 d . . . . .
C7C C 1.41542(15) 0.53113(17) 0.09005(15) 0.0408(5) Uani 1 1 d . . . . .
H7C1 H 1.454712 0.576625 0.080605 0.049 Uiso 1 1 calc R U . . .
H7C2 H 1.430884 0.469469 0.066469 0.049 Uiso 1 1 calc R U . . .
C8C C 1.43364(17) 0.5484(2) 0.17552(16) 0.0560(7) Uani 1 1 d . . . . .
H8C1 H 1.420025 0.610232 0.198587 0.067 Uiso 1 1 calc R U . . .
H8C2 H 1.499477 0.542359 0.200016 0.067 Uiso 1 1 calc R U . . .
H8C3 H 1.393435 0.503876 0.184235 0.067 Uiso 1 1 calc R U . . .
C9C C 1.07214(13) 0.60751(12) -0.14655(10) 0.0213(4) Uani 1 1 d . . . . .
H9C H 1.056424 0.611776 -0.198266 0.026 Uiso 1 1 calc R U . . .
C10C C 0.92607(13) 0.66191(13) -0.15561(11) 0.0255(4) Uani 1 1 d . . . . .
H10E H 0.927849 0.652553 -0.209609 0.031 Uiso 1 1 calc R U . . .
H10F H 0.927179 0.728281 -0.131388 0.031 Uiso 1 1 calc R U . . .
C11C C 0.83495(13) 0.61363(13) -0.15910(10) 0.0237(4) Uani 1 1 d . . . . .
H11E H 0.839287 0.547063 -0.172719 0.028 Uiso 1 1 calc R U . . .
H11F H 0.783477 0.624780 -0.201395 0.028 Uiso 1 1 calc R U . . .
C12C C 0.81059(13) 0.64390(14) -0.08331(11) 0.0255(4) Uani 1 1 d . . . . .
H12E H 0.813709 0.711342 -0.066272 0.031 Uiso 1 1 calc R U . . .
H12F H 0.745348 0.618926 -0.093203 0.031 Uiso 1 1 calc R U . . .
C13C C 0.85483(13) 0.66100(13) 0.05493(11) 0.0228(4) Uani 1 1 d . . . . .
H13E H 0.878404 0.626446 0.092697 0.027 Uiso 1 1 calc R U . . .
H13F H 0.786338 0.660435 0.044932 0.027 Uiso 1 1 calc R U . . .
C14C C 0.90037(14) 0.75924(13) 0.09125(11) 0.0276(4) Uani 1 1 d . . . . .
H14E H 0.885215 0.790543 0.050341 0.033 Uiso 1 1 calc R U . . .
H14F H 0.872281 0.790453 0.131926 0.033 Uiso 1 1 calc R U . . .
C15C C 1.00608(14) 0.77028(13) 0.12784(11) 0.0253(4) Uani 1 1 d . . . . .
H15E H 1.026642 0.835217 0.158288 0.030 Uiso 1 1 calc R U . . .
H15F H 1.021322 0.734089 0.165156 0.030 Uiso 1 1 calc R U . . .
C16C C 1.05744(17) 0.80929(13) 0.02857(13) 0.0339(5) Uani 1 1 d . . . . .
H16G H 1.084385 0.869743 0.065102 0.041 Uiso 1 1 calc R U . . .
H16H H 0.992052 0.811709 -0.000134 0.041 Uiso 1 1 calc R U . . .
H16I H 1.093091 0.790760 -0.008412 0.041 Uiso 1 1 calc R U . . .
C17C C 1.16014(14) 0.74829(14) 0.12048(12) 0.0310(4) Uani 1 1 d . . . . .
H17G H 1.200029 0.736264 0.086475 0.037 Uiso 1 1 calc R U . . .
H17H H 1.166248 0.702939 0.148954 0.037 Uiso 1 1 calc R U . . .
H17I H 1.179543 0.809569 0.157840 0.037 Uiso 1 1 calc R U . . .
C18C C 1.04973(13) 0.56888(12) 0.15044(10) 0.0205(4) Uani 1 1 d . . . . .
H2C H 0.8583(15) 0.5577(15) -0.0285(12) 0.025 Uiso 1 1 d . U . . .
NiD Ni 0.60272(2) 0.46733(2) 0.49790(2) 0.01409(5) Uani 1 1 d . . . . .
O1D O 0.54894(8) 0.34484(8) 0.49440(7) 0.0198(3) Uani 1 1 d . . . . .
O2D O 0.43717(10) 0.18977(10) 0.47430(9) 0.0337(3) Uani 1 1 d . . . . .
O3D O 0.39963(10) 0.40337(11) 0.27947(8) 0.0359(4) Uani 1 1 d . . . . .
N1D N 0.71532(10) 0.46857(10) 0.59216(8) 0.0179(3) Uani 1 1 d . . . . .
N2D N 0.63911(10) 0.60078(10) 0.49706(8) 0.0170(3) Uani 1 1 d . . . . .
N3D N 0.66854(10) 0.40530(10) 0.40609(8) 0.0195(3) Uani 1 1 d . . . . .
N4D N 0.47196(10) 0.46809(10) 0.41670(8) 0.0164(3) Uani 1 1 d . . . . .
C1D C 0.57404(12) 0.30214(12) 0.54627(11) 0.0210(4) Uani 1 1 d . . . . .
C2D C 0.51859(13) 0.22008(13) 0.53674(13) 0.0284(4) Uani 1 1 d . . . . .
C3D C 0.53977(15) 0.17431(15) 0.59167(15) 0.0370(5) Uani 1 1 d . . . . .
H3D H 0.501338 0.120317 0.583704 0.044 Uiso 1 1 calc R U . . .
C4D C 0.61677(15) 0.20555(17) 0.65912(15) 0.0406(6) Uani 1 1 d . . . . .
H4D H 0.630315 0.173693 0.697114 0.049 Uiso 1 1 calc R U . . .
C5D C 0.67249(14) 0.28286(15) 0.66966(13) 0.0328(5) Uani 1 1 d . . . . .
H5D H 0.725110 0.304113 0.715345 0.039 Uiso 1 1 calc R U . . .
C6D C 0.65361(13) 0.33179(13) 0.61421(11) 0.0227(4) Uani 1 1 d . . . . .
C7D C 0.44638(19) 0.16563(19) 0.39646(16) 0.0540(7) Uani 1 1 d . . . . .
H7D1 H 0.434000 0.219134 0.376854 0.065 Uiso 1 1 calc R U . A 1
H7D2 H 0.512497 0.155623 0.401292 0.065 Uiso 1 1 calc R U . A 1
C8D C 0.3900(5) 0.0895(4) 0.3392(4) 0.074(2) Uani 0.641(11) 1 d . U P B 1
H8D1 H 0.396842 0.036361 0.358849 0.112 Uiso 0.641(11) 1 calc R U P B 1
H8D2 H 0.409266 0.076919 0.291991 0.112 Uiso 0.641(11) 1 calc R U P B 1
H8D3 H 0.324382 0.101822 0.326739 0.112 Uiso 0.641(11) 1 calc R U P B 1
C8E C 0.4347(7) 0.0600(6) 0.3715(6) 0.061(3) Uani 0.359(11) 1 d . U P B 2
H8E1 H 0.475401 0.039040 0.413282 0.091 Uiso 0.359(11) 1 calc R U P B 2
H8E2 H 0.452032 0.036310 0.323688 0.091 Uiso 0.359(11) 1 calc R U P B 2
H8E3 H 0.369367 0.037724 0.361786 0.091 Uiso 0.359(11) 1 calc R U P B 2
C9D C 0.71792(12) 0.41197(12) 0.63203(10) 0.0208(4) Uani 1 1 d . . . . .
H9D H 0.768575 0.424575 0.679137 0.025 Uiso 1 1 calc R U . . .
C10D C 0.79225(12) 0.54335(12) 0.62589(10) 0.0220(4) Uani 1 1 d . . . . .
H10G H 0.835457 0.532251 0.594044 0.026 Uiso 1 1 calc R U . . .
H10H H 0.827739 0.542662 0.679255 0.026 Uiso 1 1 calc R U . . .
C11D C 0.75995(13) 0.63765(12) 0.63025(11) 0.0230(4) Uani 1 1 d . . . . .
H11G H 0.708100 0.644081 0.653371 0.028 Uiso 1 1 calc R U . . .
H11H H 0.812318 0.684376 0.665809 0.028 Uiso 1 1 calc R U . . .
C12D C 0.72707(12) 0.65677(12) 0.55205(11) 0.0221(4) Uani 1 1 d . . . . .
H12G H 0.717494 0.722117 0.561421 0.027 Uiso 1 1 calc R U . . .
H12H H 0.777110 0.645637 0.527027 0.027 Uiso 1 1 calc R U . . .
C13D C 0.62488(13) 0.61203(12) 0.41844(10) 0.0213(4) Uani 1 1 d . . . . .
H13G H 0.640639 0.677163 0.424423 0.026 Uiso 1 1 calc R U . . .
H13H H 0.557899 0.594998 0.387589 0.026 Uiso 1 1 calc R U . . .
C14D C 0.68364(14) 0.55467(13) 0.37360(11) 0.0255(4) Uani 1 1 d . . . . .
H14G H 0.749537 0.565902 0.407679 0.031 Uiso 1 1 calc R U . . .
H14H H 0.681436 0.575736 0.327849 0.031 Uiso 1 1 calc R U . . .
C15D C 0.65382(13) 0.45237(13) 0.34498(10) 0.0226(4) Uani 1 1 d . . . . .
H15G H 0.586403 0.441825 0.314740 0.027 Uiso 1 1 calc R U . . .
H15H H 0.688410 0.423375 0.308567 0.027 Uiso 1 1 calc R U . . .
C16D C 0.62742(14) 0.30923(13) 0.36614(11) 0.0264(4) Uani 1 1 d . . . . .
H16J H 0.655031 0.282422 0.324695 0.040 Uiso 1 1 calc R U . . .
H16K H 0.559549 0.307073 0.343241 0.040 Uiso 1 1 calc R U . . .
H16L H 0.640449 0.274575 0.404011 0.040 Uiso 1 1 calc R U . . .
C17D C 0.76981(13) 0.40414(15) 0.44095(12) 0.0304(4) Uani 1 1 d . . . . .
H17J H 0.780089 0.371204 0.480012 0.046 Uiso 1 1 calc R U . . .
H17K H 0.800062 0.466965 0.466085 0.046 Uiso 1 1 calc R U . . .
H17L H 0.796654 0.373493 0.399953 0.046 Uiso 1 1 calc R U . . .
C18D C 0.43646(12) 0.43595(12) 0.34852(10) 0.0189(3) Uani 1 1 d . . . . .
H2D H 0.5926(15) 0.6243(14) 0.5105(12) 0.023 Uiso 1 1 d . U . . .
C27 C 1.24991(18) 1.31331(14) 0.74759(13) 0.0370(5) Uani 1 1 d . . . . .
N28 N 1.32740(17) 1.30594(15) 0.75647(14) 0.0517(6) Uani 1 1 d . . . . .
C26 C 1.15201(19) 1.32328(18) 0.73581(17) 0.0527(7) Uani 1 1 d . . . . .
H26A H 1.145202 1.375987 0.776995 0.079 Uiso 1 1 calc R U . . .
H26B H 1.120183 1.267967 0.737722 0.079 Uiso 1 1 calc R U . . .
H26C H 1.124014 1.332663 0.684703 0.079 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 O1A 2.0078(12) . ?
NiA N1A 2.0620(15) . ?
NiA N2A 2.1095(15) . ?
NiA N4A 2.1143(14) . ?
NiA N3A 2.2164(16) . ?
NiA N4A 2.2560(14) 2_776 ?
O1A C1A 1.291(2) . ?
O2A` C2A 1.386(2) . ?
O2A` C7A 1.434(3) . ?
O3A C18A 1.201(2) . ?
N1A C9A 1.288(2) . ?
N1A C10A 1.476(2) . ?
N2A C13A 1.483(2) . ?
N2A C12A 1.486(2) . ?
N2A H2A 0.86(2) . ?
N3A C17A 1.479(3) . ?
N3A C16A 1.482(3) . ?
N3A C15A 1.491(3) . ?
N4A C18A 1.179(2) . ?
C1A C6A 1.423(2) . ?
C1A C2A 1.432(2) . ?
C2A C3A 1.373(3) . ?
C3A C4A 1.401(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.412(2) . ?
C5A H5A 0.9500 . ?
C6A C9A 1.449(3) . ?
C7A C8A 1.496(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.521(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.515(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.516(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.517(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
NiB O1B 2.0220(12) . ?
NiB N1B 2.0594(15) . ?
NiB N4B 2.1010(15) . ?
NiB N2B 2.1319(15) . ?
NiB N3B 2.2067(15) . ?
NiB N4B 2.2504(15) 2_655 ?
O1B C1B 1.293(2) . ?
O2B C2B 1.380(3) . ?
O2B C7B 1.449(3) . ?
O3B C18B 1.201(2) . ?
N1B C9B 1.284(2) . ?
N1B C10B 1.471(2) . ?
N2B C12B 1.480(2) . ?
N2B C13B 1.483(2) . ?
N2B H2B 0.83(2) . ?
N3B C17B 1.478(2) . ?
N3B C16B 1.481(2) . ?
N3B C15B 1.491(2) . ?
N4B C18B 1.185(2) . ?
C1B C6B 1.421(3) . ?
C1B C2B 1.434(3) . ?
C2B C3B 1.374(3) . ?
C3B C4B 1.395(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.370(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.411(3) . ?
C5B H5B 0.9500 . ?
C6B C9B 1.445(3) . ?
C7B C8B 1.448(3) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.523(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.514(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.525(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.518(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
NiC O1C 1.9944(12) . ?
NiC N1C 2.0608(15) . ?
NiC N4C 2.1037(14) . ?
NiC N2C 2.1187(14) . ?
NiC N3C 2.2148(15) . ?
NiC N4C 2.2418(14) 2_765 ?
O1C C1C 1.286(2) . ?
O2C C2C 1.371(2) . ?
O2C C7C 1.424(2) . ?
O3C C18C 1.202(2) . ?
N1C C9C 1.286(2) . ?
N1C C10C 1.475(2) . ?
N2C C12C 1.482(2) . ?
N2C C13C 1.483(2) . ?
N2C H2C 0.85(2) . ?
N3C C17C 1.477(2) . ?
N3C C16C 1.477(2) . ?
N3C C15C 1.492(2) . ?
N4C C18C 1.176(2) . ?
C1C C6C 1.419(3) . ?
C1C C2C 1.435(2) . ?
C2C C3C 1.376(3) . ?
C3C C4C 1.405(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.363(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.422(2) . ?
C5C H5C 0.9500 . ?
C6C C9C 1.439(3) . ?
C7C C8C 1.488(4) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C H9C 0.9500 . ?
C10C C11C 1.518(3) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.519(3) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C14C 1.522(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.520(3) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
NiD O1D 2.0069(12) . ?
NiD N1D 2.0546(14) . ?
NiD N4D 2.1082(14) . ?
NiD N2D 2.1145(15) . ?
NiD N3D 2.2266(14) . ?
NiD N4D 2.2377(14) 2_666 ?
O1D C1D 1.293(2) . ?
O2D C2D 1.385(3) . ?
O2D C7D 1.450(3) . ?
O3D C18D 1.200(2) . ?
N1D C9D 1.290(2) . ?
N1D C10D 1.471(2) . ?
N2D C13D 1.486(2) . ?
N2D C12D 1.486(2) . ?
N2D H2D 0.86(2) . ?
N3D C17D 1.473(2) . ?
N3D C16D 1.480(2) . ?
N3D C15D 1.485(2) . ?
N4D C18D 1.183(2) . ?
C1D C6D 1.422(3) . ?
C1D C2D 1.434(3) . ?
C2D C3D 1.371(3) . ?
C3D C4D 1.397(3) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.370(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.414(3) . ?
C5D H5D 0.9500 . ?
C6D C9D 1.446(3) . ?
C7D C8D 1.400(6) . ?
C7D C8E 1.547(9) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
C9D H9D 0.9500 . ?
C10D C11D 1.525(3) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.518(3) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C14D 1.520(3) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.521(3) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C27 N28 1.140(3) . ?
C27 C26 1.440(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 90.81(5) . . ?
O1A NiA N2A 170.73(5) . . ?
N1A NiA N2A 95.95(6) . . ?
O1A NiA N4A 83.66(5) . . ?
N1A NiA N4A 168.92(6) . . ?
N2A NiA N4A 88.59(6) . . ?
O1A NiA N3A 93.35(6) . . ?
N1A NiA N3A 96.06(6) . . ?
N2A NiA N3A 92.24(6) . . ?
N4A NiA N3A 93.85(6) . . ?
O1A NiA N4A 86.74(5) . 2_776 ?
N1A NiA N4A 87.96(6) . 2_776 ?
N2A NiA N4A 87.16(6) . 2_776 ?
N4A NiA N4A 82.16(6) . 2_776 ?
N3A NiA N4A 175.97(6) . 2_776 ?
C1A O1A NiA 129.13(11) . . ?
C2A O2A` C7A 116.54(16) . . ?
C9A N1A C10A 114.70(15) . . ?
C9A N1A NiA 123.63(12) . . ?
C10A N1A NiA 121.58(11) . . ?
C13A N2A C12A 109.15(14) . . ?
C13A N2A NiA 115.39(12) . . ?
C12A N2A NiA 121.04(11) . . ?
C13A N2A H2A 104.4(14) . . ?
C12A N2A H2A 109.8(14) . . ?
NiA N2A H2A 94.6(14) . . ?
C17A N3A C16A 107.10(18) . . ?
C17A N3A C15A 106.77(17) . . ?
C16A N3A C15A 108.37(17) . . ?
C17A N3A NiA 109.55(12) . . ?
C16A N3A NiA 111.23(13) . . ?
C15A N3A NiA 113.53(12) . . ?
C18A N4A NiA 136.98(13) . . ?
C18A N4A NiA 124.92(13) . 2_776 ?
NiA N4A NiA 97.84(6) . 2_776 ?
O1A C1A C6A 124.27(16) . . ?
O1A C1A C2A 119.42(16) . . ?
C6A C1A C2A 116.30(16) . . ?
C3A C2A O2A` 117.91(17) . . ?
C3A C2A C1A 122.00(17) . . ?
O2A` C2A C1A 119.88(16) . . ?
C2A C3A C4A 120.86(18) . . ?
C2A C3A H3A 119.6 . . ?
C4A C3A H3A 119.6 . . ?
C5A C4A C3A 119.00(17) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 121.50(18) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C1A 120.34(17) . . ?
C5A C6A C9A 115.93(16) . . ?
C1A C6A C9A 123.59(16) . . ?
O2A` C7A C8A 111.9(2) . . ?
O2A` C7A H7A1 109.2 . . ?
C8A C7A H7A1 109.2 . . ?
O2A` C7A H7A2 109.2 . . ?
C8A C7A H7A2 109.2 . . ?
H7A1 C7A H7A2 107.9 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1A C9A C6A 128.41(16) . . ?
N1A C9A H9A 115.8 . . ?
C6A C9A H9A 115.8 . . ?
N1A C10A C11A 114.57(15) . . ?
N1A C10A H10A 108.6 . . ?
C11A C10A H10A 108.6 . . ?
N1A C10A H10B 108.6 . . ?
C11A C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C12A C11A C10A 114.29(17) . . ?
C12A C11A H11A 108.7 . . ?
C10A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C10A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
N2A C12A C11A 113.90(15) . . ?
N2A C12A H12A 108.8 . . ?
C11A C12A H12A 108.8 . . ?
N2A C12A H12B 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
N2A C13A C14A 113.14(16) . . ?
N2A C13A H13A 109.0 . . ?
C14A C13A H13A 109.0 . . ?
N2A C13A H13B 109.0 . . ?
C14A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
C13A C14A C15A 115.13(16) . . ?
C13A C14A H14A 108.5 . . ?
C15A C14A H14A 108.5 . . ?
C13A C14A H14B 108.5 . . ?
C15A C14A H14B 108.5 . . ?
H14A C14A H14B 107.5 . . ?
N3A C15A C14A 116.03(17) . . ?
N3A C15A H15A 108.3 . . ?
C14A C15A H15A 108.3 . . ?
N3A C15A H15B 108.3 . . ?
C14A C15A H15B 108.3 . . ?
H15A C15A H15B 107.4 . . ?
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 . . ?
N3A C17A H17A 109.5 . . ?
N3A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
N3A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
N4A C18A O3A 179.3(2) . . ?
O1B NiB N1B 89.91(6) . . ?
O1B NiB N4B 85.78(5) . . ?
N1B NiB N4B 168.81(6) . . ?
O1B NiB N2B 172.20(5) . . ?
N1B NiB N2B 95.43(6) . . ?
N4B NiB N2B 87.93(6) . . ?
O1B NiB N3B 92.60(5) . . ?
N1B NiB N3B 97.40(6) . . ?
N4B NiB N3B 93.12(6) . . ?
N2B NiB N3B 92.35(6) . . ?
O1B NiB N4B 87.57(5) . 2_655 ?
N1B NiB N4B 86.97(6) . 2_655 ?
N4B NiB N4B 82.54(6) . 2_655 ?
N2B NiB N4B 87.04(6) . 2_655 ?
N3B NiB N4B 175.63(5) . 2_655 ?
C1B O1B NiB 128.48(12) . . ?
C2B O2B C7B 116.24(16) . . ?
C9B N1B C10B 114.93(15) . . ?
C9B N1B NiB 124.09(12) . . ?
C10B N1B NiB 120.25(12) . . ?
C12B N2B C13B 109.10(14) . . ?
C12B N2B NiB 121.66(12) . . ?
C13B N2B NiB 115.78(11) . . ?
C12B N2B H2B 107.5(15) . . ?
C13B N2B H2B 104.6(15) . . ?
NiB N2B H2B 95.4(15) . . ?
C17B N3B C16B 106.81(15) . . ?
C17B N3B C15B 108.96(14) . . ?
C16B N3B C15B 106.72(15) . . ?
C17B N3B NiB 111.13(11) . . ?
C16B N3B NiB 108.48(11) . . ?
C15B N3B NiB 114.38(11) . . ?
C18B N4B NiB 140.26(13) . . ?
C18B N4B NiB 121.74(13) . 2_655 ?
NiB N4B NiB 97.45(6) . 2_655 ?
O1B C1B C6B 124.64(17) . . ?
O1B C1B C2B 119.36(17) . . ?
C6B C1B C2B 116.01(17) . . ?
C3B C2B O2B 118.63(18) . . ?
C3B C2B C1B 121.9(2) . . ?
O2B C2B C1B 119.29(17) . . ?
C2B C3B C4B 121.0(2) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C5B C4B C3B 119.0(2) . . ?
C5B C4B H4B 120.5 . . ?
C3B C4B H4B 120.5 . . ?
C4B C5B C6B 121.5(2) . . ?
C4B C5B H5B 119.2 . . ?
C6B C5B H5B 119.2 . . ?
C5B C6B C1B 120.51(18) . . ?
C5B C6B C9B 116.17(18) . . ?
C1B C6B C9B 123.29(17) . . ?
C8B C7B O2B 111.3(2) . . ?
C8B C7B H7B1 109.4 . . ?
O2B C7B H7B1 109.4 . . ?
C8B C7B H7B2 109.4 . . ?
O2B C7B H7B2 109.4 . . ?
H7B1 C7B H7B2 108.0 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N1B C9B C6B 128.22(17) . . ?
N1B C9B H9B 115.9 . . ?
C6B C9B H9B 115.9 . . ?
N1B C10B C11B 113.47(15) . . ?
N1B C10B H10C 108.9 . . ?
C11B C10B H10C 108.9 . . ?
N1B C10B H10D 108.9 . . ?
C11B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C12B C11B C10B 113.08(16) . . ?
C12B C11B H11C 109.0 . . ?
C10B C11B H11C 109.0 . . ?
C12B C11B H11D 109.0 . . ?
C10B C11B H11D 109.0 . . ?
H11C C11B H11D 107.8 . . ?
N2B C12B C11B 113.81(15) . . ?
N2B C12B H12C 108.8 . . ?
C11B C12B H12C 108.8 . . ?
N2B C12B H12D 108.8 . . ?
C11B C12B H12D 108.8 . . ?
H12C C12B H12D 107.7 . . ?
N2B C13B C14B 112.85(15) . . ?
N2B C13B H13C 109.0 . . ?
C14B C13B H13C 109.0 . . ?
N2B C13B H13D 109.0 . . ?
C14B C13B H13D 109.0 . . ?
H13C C13B H13D 107.8 . . ?
C15B C14B C13B 115.05(16) . . ?
C15B C14B H14C 108.5 . . ?
C13B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C13B C14B H14D 108.5 . . ?
H14C C14B H14D 107.5 . . ?
N3B C15B C14B 115.87(16) . . ?
N3B C15B H15C 108.3 . . ?
C14B C15B H15C 108.3 . . ?
N3B C15B H15D 108.3 . . ?
C14B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
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 . . ?
N3B C17B H17D 109.5 . . ?
N3B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N3B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N4B C18B O3B 179.0(2) . . ?
O1C NiC N1C 90.43(5) . . ?
O1C NiC N4C 84.71(5) . . ?
N1C NiC N4C 167.22(6) . . ?
O1C NiC N2C 172.53(5) . . ?
N1C NiC N2C 95.52(6) . . ?
N4C NiC N2C 88.53(6) . . ?
O1C NiC N3C 90.73(5) . . ?
N1C NiC N3C 98.44(6) . . ?
N4C NiC N3C 93.44(6) . . ?
N2C NiC N3C 92.85(6) . . ?
O1C NiC N4C 87.66(5) . 2_765 ?
N1C NiC N4C 86.44(5) . 2_765 ?
N4C NiC N4C 81.57(6) . 2_765 ?
N2C NiC N4C 88.21(5) . 2_765 ?
N3C NiC N4C 174.88(5) . 2_765 ?
C1C O1C NiC 128.62(11) . . ?
C2C O2C C7C 118.22(16) . . ?
C9C N1C C10C 115.78(15) . . ?
C9C N1C NiC 122.41(12) . . ?
C10C N1C NiC 120.83(11) . . ?
C12C N2C C13C 109.06(14) . . ?
C12C N2C NiC 121.70(11) . . ?
C13C N2C NiC 114.66(11) . . ?
C12C N2C H2C 107.9(15) . . ?
C13C N2C H2C 106.2(14) . . ?
NiC N2C H2C 95.1(14) . . ?
C17C N3C C16C 107.05(16) . . ?
C17C N3C C15C 106.85(15) . . ?
C16C N3C C15C 109.19(15) . . ?
C17C N3C NiC 109.36(11) . . ?
C16C N3C NiC 110.51(12) . . ?
C15C N3C NiC 113.62(11) . . ?
C18C N4C NiC 136.89(13) . . ?
C18C N4C NiC 124.41(13) . 2_765 ?
NiC N4C NiC 98.43(6) . 2_765 ?
O1C C1C C6C 124.56(16) . . ?
O1C C1C C2C 118.43(16) . . ?
C6C C1C C2C 117.01(16) . . ?
O2C C2C C3C 125.47(18) . . ?
O2C C2C C1C 113.08(16) . . ?
C3C C2C C1C 121.45(18) . . ?
C2C C3C C4C 120.40(18) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C5C C4C C3C 119.92(18) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 121.20(19) . . ?
C4C C5C H5C 119.4 . . ?
C6C C5C H5C 119.4 . . ?
C1C C6C C5C 119.94(17) . . ?
C1C C6C C9C 123.04(16) . . ?
C5C C6C C9C 117.01(17) . . ?
O2C C7C C8C 108.04(19) . . ?
O2C C7C H7C1 110.1 . . ?
C8C C7C H7C1 110.1 . . ?
O2C C7C H7C2 110.1 . . ?
C8C C7C H7C2 110.1 . . ?
H7C1 C7C H7C2 108.4 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
N1C C9C C6C 128.64(17) . . ?
N1C C9C H9C 115.7 . . ?
C6C C9C H9C 115.7 . . ?
N1C C10C C11C 113.94(15) . . ?
N1C C10C H10E 108.8 . . ?
C11C C10C H10E 108.8 . . ?
N1C C10C H10F 108.8 . . ?
C11C C10C H10F 108.8 . . ?
H10E C10C H10F 107.7 . . ?
C10C C11C C12C 113.89(16) . . ?
C10C C11C H11E 108.8 . . ?
C12C C11C H11E 108.8 . . ?
C10C C11C H11F 108.8 . . ?
C12C C11C H11F 108.8 . . ?
H11E C11C H11F 107.7 . . ?
N2C C12C C11C 113.54(14) . . ?
N2C C12C H12E 108.9 . . ?
C11C C12C H12E 108.9 . . ?
N2C C12C H12F 108.9 . . ?
C11C C12C H12F 108.9 . . ?
H12E C12C H12F 107.7 . . ?
N2C C13C C14C 113.21(15) . . ?
N2C C13C H13E 108.9 . . ?
C14C C13C H13E 108.9 . . ?
N2C C13C H13F 108.9 . . ?
C14C C13C H13F 108.9 . . ?
H13E C13C H13F 107.7 . . ?
C15C C14C C13C 115.11(15) . . ?
C15C C14C H14E 108.5 . . ?
C13C C14C H14E 108.5 . . ?
C15C C14C H14F 108.5 . . ?
C13C C14C H14F 108.5 . . ?
H14E C14C H14F 107.5 . . ?
N3C C15C C14C 116.09(15) . . ?
N3C C15C H15E 108.3 . . ?
C14C C15C H15E 108.3 . . ?
N3C C15C H15F 108.3 . . ?
C14C C15C H15F 108.3 . . ?
H15E C15C H15F 107.4 . . ?
N3C C16C H16G 109.5 . . ?
N3C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
N3C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N3C C17C H17G 109.5 . . ?
N3C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
N3C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
N4C C18C O3C 179.3(2) . . ?
O1D NiD N1D 90.98(5) . . ?
O1D NiD N4D 84.73(5) . . ?
N1D NiD N4D 168.72(6) . . ?
O1D NiD N2D 171.70(5) . . ?
N1D NiD N2D 95.63(6) . . ?
N4D NiD N2D 87.84(6) . . ?
O1D NiD N3D 92.33(5) . . ?
N1D NiD N3D 96.68(5) . . ?
N4D NiD N3D 93.93(5) . . ?
N2D NiD N3D 91.87(6) . . ?
O1D NiD N4D 88.40(5) . 2_666 ?
N1D NiD N4D 87.47(5) . 2_666 ?
N4D NiD N4D 81.99(6) . 2_666 ?
N2D NiD N4D 86.90(5) . 2_666 ?
N3D NiD N4D 175.77(5) . 2_666 ?
C1D O1D NiD 128.19(12) . . ?
C2D O2D C7D 117.20(17) . . ?
C9D N1D C10D 115.09(15) . . ?
C9D N1D NiD 122.89(12) . . ?
C10D N1D NiD 121.38(11) . . ?
C13D N2D C12D 108.96(13) . . ?
C13D N2D NiD 115.41(11) . . ?
C12D N2D NiD 121.74(11) . . ?
C13D N2D H2D 103.7(14) . . ?
C12D N2D H2D 108.3(14) . . ?
NiD N2D H2D 96.1(14) . . ?
C17D N3D C16D 107.05(15) . . ?
C17D N3D C15D 108.93(15) . . ?
C16D N3D C15D 107.06(14) . . ?
C17D N3D NiD 110.86(11) . . ?
C16D N3D NiD 109.43(11) . . ?
C15D N3D NiD 113.26(10) . . ?
C18D N4D NiD 135.94(13) . . ?
C18D N4D NiD 125.30(12) . 2_666 ?
NiD N4D NiD 98.01(6) . 2_666 ?
O1D C1D C6D 124.26(16) . . ?
O1D C1D C2D 119.14(17) . . ?
C6D C1D C2D 116.59(17) . . ?
C3D C2D O2D 118.40(18) . . ?
C3D C2D C1D 121.5(2) . . ?
O2D C2D C1D 119.87(17) . . ?
C2D C3D C4D 121.3(2) . . ?
C2D C3D H3D 119.4 . . ?
C4D C3D H3D 119.4 . . ?
C5D C4D C3D 119.0(2) . . ?
C5D C4D H4D 120.5 . . ?
C3D C4D H4D 120.5 . . ?
C4D C5D C6D 121.6(2) . . ?
C4D C5D H5D 119.2 . . ?
C6D C5D H5D 119.2 . . ?
C5D C6D C1D 120.00(18) . . ?
C5D C6D C9D 116.23(18) . . ?
C1D C6D C9D 123.76(16) . . ?
C8D C7D O2D 118.6(3) . . ?
O2D C7D C8E 102.7(4) . . ?
C8D C7D H7D1 107.7 . . ?
O2D C7D H7D1 107.7 . . ?
C8D C7D H7D2 107.7 . . ?
O2D C7D H7D2 107.7 . . ?
H7D1 C7D H7D2 107.1 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7D C8E H8E1 109.5 . . ?
C7D C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
C7D C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
N1D C9D C6D 128.31(17) . . ?
N1D C9D H9D 115.8 . . ?
C6D C9D H9D 115.8 . . ?
N1D C10D C11D 113.89(14) . . ?
N1D C10D H10G 108.8 . . ?
C11D C10D H10G 108.8 . . ?
N1D C10D H10H 108.8 . . ?
C11D C10D H10H 108.8 . . ?
H10G C10D H10H 107.7 . . ?
C12D C11D C10D 114.40(15) . . ?
C12D C11D H11G 108.7 . . ?
C10D C11D H11G 108.7 . . ?
C12D C11D H11H 108.7 . . ?
C10D C11D H11H 108.7 . . ?
H11G C11D H11H 107.6 . . ?
N2D C12D C11D 114.33(14) . . ?
N2D C12D H12G 108.7 . . ?
C11D C12D H12G 108.7 . . ?
N2D C12D H12H 108.7 . . ?
C11D C12D H12H 108.7 . . ?
H12G C12D H12H 107.6 . . ?
N2D C13D C14D 113.31(15) . . ?
N2D C13D H13G 108.9 . . ?
C14D C13D H13G 108.9 . . ?
N2D C13D H13H 108.9 . . ?
C14D C13D H13H 108.9 . . ?
H13G C13D H13H 107.7 . . ?
C13D C14D C15D 115.23(15) . . ?
C13D C14D H14G 108.5 . . ?
C15D C14D H14G 108.5 . . ?
C13D C14D H14H 108.5 . . ?
C15D C14D H14H 108.5 . . ?
H14G C14D H14H 107.5 . . ?
N3D C15D C14D 116.32(15) . . ?
N3D C15D H15G 108.2 . . ?
C14D C15D H15G 108.2 . . ?
N3D C15D H15H 108.2 . . ?
C14D C15D H15H 108.2 . . ?
H15G C15D H15H 107.4 . . ?
N3D C16D H16J 109.5 . . ?
N3D C16D H16K 109.5 . . ?
H16J C16D H16K 109.5 . . ?
N3D C16D H16L 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 109.5 . . ?
N3D C17D H17J 109.5 . . ?
N3D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
N3D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
N4D C18D O3D 179.37(19) . . ?
N28 C27 C26 179.3(3) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.060



