# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ni1
_database_code_depnum_ccdc_archive 'CCDC 2153328'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 Cl4 N4 Ni O2'
_chemical_formula_sum            'C34 H24 Cl4 N4 Ni O2'
_chemical_formula_weight         721.08
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3753(8)
_cell_length_b                   12.7009(11)
_cell_length_c                   14.4552(11)
_cell_angle_alpha                82.985(3)
_cell_angle_beta                 80.795(3)
_cell_angle_gamma                76.224(3)
_cell_volume                     1643.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5609
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.632
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5540
_reflns_number_total             6804
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+0.6988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C4(H4), C32(H32), C21(H21), C3(H3), C31(H31), C9(H9),
 C13(H13), C30(H30), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76941(4) 0.24999(3) 0.21620(2) 0.03059(10) Uani 1 1 d . . . . .
Cl3 Cl 1.02288(9) -0.23808(6) 0.47012(5) 0.04390(18) Uani 1 1 d . . . . .
Cl2 Cl 0.97057(9) 0.57810(6) 0.22713(6) 0.04685(19) Uani 1 1 d . . . . .
Cl1 Cl 0.75445(9) 0.54122(7) 0.59368(5) 0.0501(2) Uani 1 1 d . . . . .
Cl4 Cl 0.56836(9) -0.08503(7) 0.27026(7) 0.0592(2) Uani 1 1 d . . . . .
O1 O 0.8315(2) 0.39164(15) 0.21504(12) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.7013(2) 0.10913(15) 0.22294(13) 0.0356(4) Uani 1 1 d . . . . .
N3 N 0.5943(2) 0.32739(18) 0.14335(15) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.9472(2) 0.13965(18) 0.28024(15) 0.0311(5) Uani 1 1 d . . . . .
N4 N 0.8659(2) 0.22099(19) 0.07811(15) 0.0336(5) Uani 1 1 d . . . . .
N1 N 0.6625(2) 0.29925(18) 0.35533(15) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.4944(4) 0.1750(3) 0.4021(2) 0.0482(8) Uani 1 1 d . . . . .
H1A H 0.502222 0.173707 0.333784 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.389675 0.194579 0.428770 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.539860 0.102863 0.429804 0.072 Uiso 1 1 calc GR . . . .
C25 C 0.6201(3) 0.3104(2) 0.05037(18) 0.0319(6) Uani 1 1 d . . . . .
C7 C 0.8110(3) 0.4276(2) 0.29752(19) 0.0323(6) Uani 1 1 d . . . . .
C16 C 0.9032(3) 0.0436(2) 0.31049(18) 0.0313(6) Uani 1 1 d . . . . .
C11 C 1.1275(3) 0.2534(2) 0.2665(2) 0.0419(7) Uani 1 1 d . . . . .
H11A H 1.082656 0.286725 0.210092 0.063 Uiso 1 1 calc GR . . . .
H11B H 1.235642 0.235712 0.250963 0.063 Uiso 1 1 calc GR . . . .
H11C H 1.098575 0.304392 0.315381 0.063 Uiso 1 1 calc GR . . . .
C14 C 1.1171(3) -0.0231(2) 0.3920(2) 0.0373(6) Uani 1 1 d . . . . .
H14 H 1.174552 -0.076133 0.431487 0.045 Uiso 1 1 calc R . . . .
C5 C 0.7003(3) 0.4184(2) 0.46654(18) 0.0332(6) Uani 1 1 d . . . . .
C6 C 0.7236(3) 0.3808(2) 0.37564(18) 0.0312(6) Uani 1 1 d . . . . .
C15 C 0.9834(3) -0.0398(2) 0.36912(18) 0.0329(6) Uani 1 1 d . . . . .
C26 C 0.7665(3) 0.2518(2) 0.01545(18) 0.0328(6) Uani 1 1 d . . . . .
C19 C 0.8029(3) -0.1476(2) 0.3665(2) 0.0402(7) Uani 1 1 d . . . . .
H19 H 0.767676 -0.212242 0.385397 0.048 Uiso 1 1 calc R . . . .
C17 C 0.7710(3) 0.0322(2) 0.27697(19) 0.0340(6) Uani 1 1 d . . . . .
C8 C 0.8700(3) 0.5121(2) 0.3178(2) 0.0357(6) Uani 1 1 d . . . . .
C12 C 1.0748(3) 0.1515(2) 0.30152(19) 0.0343(6) Uani 1 1 d . . . . .
C4 C 0.6079(3) 0.3689(2) 0.53691(19) 0.0398(7) Uani 1 1 d . . . . .
H4 H 0.589211 0.390617 0.599113 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7710(3) 0.4998(2) 0.4807(2) 0.0373(6) Uani 1 1 d . . . . .
C27 C 0.7982(3) 0.2285(2) -0.07904(19) 0.0356(6) Uani 1 1 d . . . . .
C32 C 1.0009(3) 0.1665(3) 0.0478(2) 0.0424(7) Uani 1 1 d . . . . .
H32 H 1.071123 0.143814 0.090995 0.051 Uiso 1 1 calc R . . . .
C21 C 0.4617(3) 0.3836(2) 0.1771(2) 0.0391(7) Uani 1 1 d . . . . .
H21 H 0.442841 0.396223 0.241811 0.047 Uiso 1 1 calc R . . . .
C18 C 0.7278(3) -0.0654(2) 0.3074(2) 0.0397(7) Uani 1 1 d . . . . .
C24 C 0.5130(3) 0.3466(2) -0.0105(2) 0.0368(6) Uani 1 1 d . . . . .
C3 C 0.5460(3) 0.2904(2) 0.51531(19) 0.0393(7) Uani 1 1 d . . . . .
H3 H 0.483842 0.257450 0.562699 0.047 Uiso 1 1 calc R . . . .
C2 C 0.5728(3) 0.2570(2) 0.4233(2) 0.0359(6) Uani 1 1 d . . . . .
C28 C 0.6846(3) 0.2625(2) -0.14009(19) 0.0395(7) Uani 1 1 d . . . . .
C31 C 1.0440(3) 0.1409(3) -0.0458(2) 0.0483(8) Uani 1 1 d . . . . .
H31 H 1.142239 0.102493 -0.065445 0.058 Uiso 1 1 calc R . . . .
C9 C 0.8539(3) 0.5462(2) 0.4083(2) 0.0398(7) Uani 1 1 d . . . . .
H9 H 0.900607 0.601385 0.419035 0.048 Uiso 1 1 calc R . . . .
C29 C 0.5468(3) 0.3204(2) -0.1077(2) 0.0392(7) Uani 1 1 d . . . . .
C13 C 1.1625(3) 0.0691(2) 0.3571(2) 0.0389(7) Uani 1 1 d . . . . .
H13 H 1.254632 0.078728 0.369926 0.047 Uiso 1 1 calc R . . . .
C20 C 0.9279(3) -0.1345(2) 0.3971(2) 0.0368(6) Uani 1 1 d . . . . .
C30 C 0.9442(3) 0.1715(3) -0.1085(2) 0.0437(7) Uani 1 1 d . . . . .
H30 H 0.972881 0.154555 -0.171929 0.052 Uiso 1 1 calc R . . . .
C34 C 0.7256(4) 0.2289(3) -0.2393(2) 0.0518(8) Uani 1 1 d . . . . .
H34A H 0.800184 0.267088 -0.273465 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.637178 0.247575 -0.271298 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.766190 0.150163 -0.237502 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.3497(3) 0.4245(2) 0.1220(2) 0.0450(7) Uani 1 1 d . . . . .
H22 H 0.256565 0.464993 0.148646 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3740(3) 0.4064(3) 0.0289(2) 0.0464(7) Uani 1 1 d . . . . .
H23 H 0.297466 0.433925 -0.009234 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4238(4) 0.3580(3) -0.1683(2) 0.0534(9) Uani 1 1 d . . . . .
H33A H 0.349941 0.313586 -0.149732 0.080 Uiso 1 1 calc GR . . . .
H33B H 0.465102 0.350320 -0.234473 0.080 Uiso 1 1 calc GR . . . .
H33C H 0.376785 0.434524 -0.160048 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0161(19) . ?
Ni1 O2 2.0245(19) . ?
Ni1 N3 2.074(2) . ?
Ni1 N2 2.159(2) . ?
Ni1 N4 2.093(2) . ?
Ni1 N1 2.192(2) . ?
Cl3 C20 1.744(3) . ?
Cl2 C8 1.738(3) . ?
Cl1 C10 1.749(3) . ?
Cl4 C18 1.746(3) . ?
O1 C7 1.298(3) . ?
O2 C17 1.290(3) . ?
N3 C25 1.362(3) . ?
N3 C21 1.327(3) . ?
N2 C16 1.379(3) . ?
N2 C12 1.328(3) . ?
N4 C26 1.361(3) . ?
N4 C32 1.324(4) . ?
N1 C6 1.377(3) . ?
N1 C2 1.335(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.495(4) . ?
C25 C26 1.441(4) . ?
C25 C24 1.399(4) . ?
C7 C6 1.440(4) . ?
C7 C8 1.398(4) . ?
C16 C15 1.417(4) . ?
C16 C17 1.445(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.497(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(4) . ?
C14 C13 1.352(4) . ?
C5 C6 1.419(4) . ?
C5 C4 1.415(4) . ?
C5 C10 1.404(4) . ?
C15 C20 1.411(4) . ?
C26 C27 1.403(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.392(4) . ?
C19 C20 1.370(4) . ?
C17 C18 1.394(4) . ?
C8 C9 1.402(4) . ?
C12 C13 1.419(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.355(4) . ?
C10 C9 1.362(4) . ?
C27 C28 1.445(4) . ?
C27 C30 1.413(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.404(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C24 C29 1.451(4) . ?
C24 C23 1.413(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(4) . ?
C28 C29 1.367(4) . ?
C28 C34 1.510(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.363(4) . ?
C9 H9 0.9500 . ?
C29 C33 1.511(4) . ?
C13 H13 0.9500 . ?
C30 H30 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.366(4) . ?
C23 H23 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 177.44(7) . . ?
O1 Ni1 N3 90.87(8) . . ?
O1 Ni1 N2 100.04(8) . . ?
O1 Ni1 N4 95.34(8) . . ?
O1 Ni1 N1 79.62(8) . . ?
O2 Ni1 N3 89.18(8) . . ?
O2 Ni1 N2 80.13(8) . . ?
O2 Ni1 N4 87.19(8) . . ?
O2 Ni1 N1 97.83(8) . . ?
N3 Ni1 N2 168.13(8) . . ?
N3 Ni1 N4 79.51(9) . . ?
N3 Ni1 N1 96.76(8) . . ?
N2 Ni1 N1 89.86(8) . . ?
N4 Ni1 N2 94.71(8) . . ?
N4 Ni1 N1 173.74(9) . . ?
C7 O1 Ni1 113.51(17) . . ?
C17 O2 Ni1 113.16(17) . . ?
C25 N3 Ni1 113.49(17) . . ?
C21 N3 Ni1 128.34(19) . . ?
C21 N3 C25 118.0(2) . . ?
C16 N2 Ni1 108.09(17) . . ?
C12 N2 Ni1 132.91(19) . . ?
C12 N2 C16 118.7(2) . . ?
C26 N4 Ni1 112.70(17) . . ?
C32 N4 Ni1 128.7(2) . . ?
C32 N4 C26 118.0(2) . . ?
C6 N1 Ni1 107.67(16) . . ?
C2 N1 Ni1 133.14(19) . . ?
C2 N1 C6 118.4(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N3 C25 C26 116.6(2) . . ?
N3 C25 C24 123.4(2) . . ?
C24 C25 C26 120.0(2) . . ?
O1 C7 C6 120.7(2) . . ?
O1 C7 C8 123.9(3) . . ?
C8 C7 C6 115.3(2) . . ?
N2 C16 C15 122.6(2) . . ?
N2 C16 C17 115.6(2) . . ?
C15 C16 C17 121.8(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(3) . . ?
C4 C5 C6 116.7(3) . . ?
C10 C5 C6 118.4(3) . . ?
C10 C5 C4 124.9(3) . . ?
N1 C6 C7 115.4(2) . . ?
N1 C6 C5 122.8(2) . . ?
C5 C6 C7 121.8(2) . . ?
C14 C15 C16 116.9(3) . . ?
C20 C15 C16 118.1(3) . . ?
C20 C15 C14 124.9(3) . . ?
N4 C26 C25 116.8(2) . . ?
N4 C26 C27 123.9(2) . . ?
C27 C26 C25 119.2(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(3) . . ?
O2 C17 C16 120.3(3) . . ?
O2 C17 C18 124.5(3) . . ?
C18 C17 C16 115.2(3) . . ?
C7 C8 Cl2 118.9(2) . . ?
C7 C8 C9 123.4(3) . . ?
C9 C8 Cl2 117.7(2) . . ?
N2 C12 C11 119.6(3) . . ?
N2 C12 C13 121.2(3) . . ?
C13 C12 C11 119.2(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C10 Cl1 119.5(2) . . ?
C9 C10 Cl1 119.3(2) . . ?
C9 C10 C5 121.2(3) . . ?
C26 C27 C28 120.1(2) . . ?
C26 C27 C30 116.1(3) . . ?
C30 C27 C28 123.8(2) . . ?
N4 C32 H32 118.8 . . ?
N4 C32 C31 122.3(3) . . ?
C31 C32 H32 118.8 . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.8(3) . . ?
C22 C21 H21 118.6 . . ?
C19 C18 Cl4 118.1(2) . . ?
C19 C18 C17 124.0(3) . . ?
C17 C18 Cl4 117.9(2) . . ?
C25 C24 C29 120.1(3) . . ?
C25 C24 C23 116.2(3) . . ?
C23 C24 C29 123.7(3) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
N1 C2 C1 120.1(3) . . ?
N1 C2 C3 121.4(3) . . ?
C3 C2 C1 118.5(3) . . ?
C27 C28 C34 116.7(3) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 C34 122.6(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C24 C29 C33 117.2(3) . . ?
C28 C29 C24 119.8(3) . . ?
C28 C29 C33 123.0(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C20 Cl3 119.3(2) . . ?
C19 C20 Cl3 119.3(2) . . ?
C19 C20 C15 121.4(3) . . ?
C27 C30 H30 120.0 . . ?
C31 C30 C27 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C7 C6 -12.3(3) . . . . ?
Ni1 O1 C7 C8 167.5(2) . . . . ?
Ni1 O2 C17 C16 -12.2(3) . . . . ?
Ni1 O2 C17 C18 167.6(2) . . . . ?
Ni1 N3 C25 C26 -5.8(3) . . . . ?
Ni1 N3 C25 C24 174.2(2) . . . . ?
Ni1 N3 C21 C22 -174.9(2) . . . . ?
Ni1 N2 C16 C15 -169.43(19) . . . . ?
Ni1 N2 C16 C17 11.7(3) . . . . ?
Ni1 N2 C12 C11 -9.8(4) . . . . ?
Ni1 N2 C12 C13 170.19(19) . . . . ?
Ni1 N4 C26 C25 7.6(3) . . . . ?
Ni1 N4 C26 C27 -171.5(2) . . . . ?
Ni1 N4 C32 C31 171.1(2) . . . . ?
Ni1 N1 C6 C7 13.0(3) . . . . ?
Ni1 N1 C6 C5 -168.3(2) . . . . ?
Ni1 N1 C2 C1 -16.7(4) . . . . ?
Ni1 N1 C2 C3 165.1(2) . . . . ?
Cl2 C8 C9 C10 177.3(2) . . . . ?
Cl1 C10 C9 C8 178.8(2) . . . . ?
O1 C7 C6 N1 -1.6(4) . . . . ?
O1 C7 C6 C5 179.7(2) . . . . ?
O1 C7 C8 Cl2 2.9(4) . . . . ?
O1 C7 C8 C9 -176.3(3) . . . . ?
O2 C17 C18 Cl4 -0.2(4) . . . . ?
O2 C17 C18 C19 -179.4(3) . . . . ?
N3 C25 C26 N4 -1.3(4) . . . . ?
N3 C25 C26 C27 177.8(2) . . . . ?
N3 C25 C24 C29 -176.9(3) . . . . ?
N3 C25 C24 C23 2.0(4) . . . . ?
N3 C21 C22 C23 0.6(5) . . . . ?
N2 C16 C15 C14 -3.3(4) . . . . ?
N2 C16 C15 C20 179.2(2) . . . . ?
N2 C16 C17 O2 -0.5(4) . . . . ?
N2 C16 C17 C18 179.6(2) . . . . ?
N2 C12 C13 C14 -1.6(4) . . . . ?
N4 C26 C27 C28 178.7(3) . . . . ?
N4 C26 C27 C30 -1.4(4) . . . . ?
N4 C32 C31 C30 -0.8(5) . . . . ?
C25 N3 C21 C22 0.3(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C25 C26 C27 C30 179.6(3) . . . . ?
C25 C24 C29 C28 -1.5(4) . . . . ?
C25 C24 C29 C33 177.4(3) . . . . ?
C25 C24 C23 C22 -0.9(5) . . . . ?
C7 C8 C9 C10 -3.4(4) . . . . ?
C16 N2 C12 C11 177.8(2) . . . . ?
C16 N2 C12 C13 -2.2(4) . . . . ?
C16 C15 C20 Cl3 -179.40(19) . . . . ?
C16 C15 C20 C19 2.0(4) . . . . ?
C16 C17 C18 Cl4 179.72(19) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C14 C15 C20 Cl3 3.4(4) . . . . ?
C14 C15 C20 C19 -175.3(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C5 C10 C9 C8 -0.3(4) . . . . ?
C6 N1 C2 C1 175.0(3) . . . . ?
C6 N1 C2 C3 -3.2(4) . . . . ?
C6 C7 C8 Cl2 -177.26(19) . . . . ?
C6 C7 C8 C9 3.5(4) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C6 C5 C10 Cl1 -175.7(2) . . . . ?
C6 C5 C10 C9 3.4(4) . . . . ?
C15 C16 C17 O2 -179.3(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C15 C14 C13 C12 3.0(4) . . . . ?
C26 N4 C32 C31 0.6(5) . . . . ?
C26 C25 C24 C29 3.1(4) . . . . ?
C26 C25 C24 C23 -178.0(3) . . . . ?
C26 C27 C28 C29 2.1(4) . . . . ?
C26 C27 C28 C34 -176.8(3) . . . . ?
C26 C27 C30 C31 1.1(5) . . . . ?
C17 C16 C15 C14 175.5(2) . . . . ?
C17 C16 C15 C20 -2.0(4) . . . . ?
C8 C7 C6 N1 178.5(2) . . . . ?
C8 C7 C6 C5 -0.2(4) . . . . ?
C12 N2 C16 C15 4.7(4) . . . . ?
C12 N2 C16 C17 -174.1(2) . . . . ?
C4 C5 C6 N1 -0.9(4) . . . . ?
C4 C5 C6 C7 177.7(2) . . . . ?
C4 C5 C10 Cl1 3.4(4) . . . . ?
C4 C5 C10 C9 -177.5(3) . . . . ?
C4 C3 C2 N1 1.8(4) . . . . ?
C4 C3 C2 C1 -176.4(3) . . . . ?
C10 C5 C6 N1 178.2(2) . . . . ?
C10 C5 C6 C7 -3.2(4) . . . . ?
C10 C5 C4 C3 -179.6(3) . . . . ?
C27 C28 C29 C24 -1.1(5) . . . . ?
C27 C28 C29 C33 -180.0(3) . . . . ?
C32 N4 C26 C25 179.6(3) . . . . ?
C32 N4 C26 C27 0.5(4) . . . . ?
C32 C31 C30 C27 -0.1(5) . . . . ?
C21 N3 C25 C26 178.3(2) . . . . ?
C21 N3 C25 C24 -1.7(4) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C18 C19 C20 Cl3 -179.4(2) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C24 C25 C26 N4 178.7(2) . . . . ?
C24 C25 C26 C27 -2.2(4) . . . . ?
C2 N1 C6 C7 -175.9(2) . . . . ?
C2 N1 C6 C5 2.8(4) . . . . ?
C28 C27 C30 C31 -178.9(3) . . . . ?
C29 C24 C23 C22 177.9(3) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C20 176.7(3) . . . . ?
C20 C19 C18 Cl4 -179.8(2) . . . . ?
C20 C19 C18 C17 -0.6(4) . . . . ?
C30 C27 C28 C29 -177.9(3) . . . . ?
C30 C27 C28 C34 3.2(5) . . . . ?
C34 C28 C29 C24 177.7(3) . . . . ?
C34 C28 C29 C33 -1.2(5) . . . . ?
C23 C24 C29 C28 179.8(3) . . . . ?
C23 C24 C29 C33 -1.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni10
_database_code_depnum_ccdc_archive 'CCDC 2153336'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 N4 Ni O4, C H4 O'
_chemical_formula_sum            'C43 H32 N4 Ni O5'
_chemical_formula_weight         743.44

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

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

loop_
_symmetry_equiv_pos_as_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                   16.869(4)
_cell_length_b                   11.170(2)
_cell_length_c                   20.248(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.069(6)
_cell_angle_gamma                90.00
_cell_volume                     3535.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8998
_cell_measurement_theta_min      3.028
_cell_measurement_theta_max      26.046

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_T_max  0.9367
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0664 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9095.
The λ/2 correction factor is Not present.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47087
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6289
_reflns_number_gt                5073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+1.4062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6289
_refine_ls_number_parameters     477
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.600829(15) 0.13224(2) 0.358621(13) 0.02731(10) Uani 1 1 d . . .
O1 O 0.59493(9) 0.24489(13) 0.43744(7) 0.0337(3) Uani 1 1 d . . .
N1 N 0.72548(10) 0.19702(15) 0.39590(9) 0.0289(4) Uani 1 1 d . . .
C1 C 0.66634(13) 0.30924(18) 0.46679(11) 0.0322(5) Uani 1 1 d . . .
O2 O 0.77711(10) 0.09317(16) 0.32304(9) 0.0478(4) Uani 1 1 d . . .
H2 H 0.7292 0.0639 0.3111 0.072 Uiso 1 1 calc R . .
N2 N 0.62386(10) -0.01607(15) 0.42549(9) 0.0307(4) Uani 1 1 d . . .
C2 C 0.67657(16) 0.3988(2) 0.51649(11) 0.0406(6) Uani 1 1 d . . .
H2A H 0.6310 0.4188 0.5296 0.049 Uiso 1 1 calc R . .
O3 O 0.62845(9) 0.00711(13) 0.29472(7) 0.0360(3) Uani 1 1 d . . .
N3 N 0.46944(10) 0.09603(15) 0.31339(9) 0.0286(4) Uani 1 1 d . . .
C3 C 0.75431(17) 0.4600(2) 0.54750(12) 0.0472(6) Uani 1 1 d . . .
H3 H 0.7592 0.5191 0.5812 0.057 Uiso 1 1 calc R . .
N4 N 0.55851(10) 0.26432(15) 0.27905(9) 0.0297(4) Uani 1 1 d . . .
O4 O 0.60420(13) 0.07000(15) 0.52103(9) 0.0535(5) Uani 1 1 d . . .
H4 H 0.5989 0.1288 0.4955 0.080 Uiso 1 1 calc R . .
C4 C 0.82295(17) 0.4355(2) 0.52974(13) 0.0486(6) Uani 1 1 d . . .
H4A H 0.8741 0.4766 0.5514 0.058 Uiso 1 1 calc R . .
O5 O 0.53309(17) 0.0213(3) 0.14953(12) 0.1011(8) Uani 1 1 d . . .
H5 H 0.5549 0.0128 0.1929 0.152 Uiso 1 1 calc R . .
C5 C 0.81537(14) 0.3470(2) 0.47808(12) 0.0398(5) Uani 1 1 d . . .
C6 C 0.73744(13) 0.28440(18) 0.44694(10) 0.0303(5) Uani 1 1 d . . .
C7 C 0.78843(13) 0.1726(2) 0.37434(12) 0.0363(5) Uani 1 1 d . . .
C8 C 0.86883(14) 0.2310(2) 0.40330(14) 0.0496(6) Uani 1 1 d . . .
H8 H 0.9124 0.2114 0.3876 0.060 Uiso 1 1 calc R . .
C9 C 0.88142(15) 0.3152(2) 0.45379(14) 0.0511(6) Uani 1 1 d . . .
H9 H 0.9342 0.3532 0.4731 0.061 Uiso 1 1 calc R . .
C10 C 0.64326(13) -0.10246(19) 0.32476(11) 0.0342(5) Uani 1 1 d . . .
C11 C 0.66348(15) -0.2004(2) 0.29301(13) 0.0454(6) Uani 1 1 d . . .
H11 H 0.6660 -0.1926 0.2481 0.055 Uiso 1 1 calc R . .
C12 C 0.68039(16) -0.3117(2) 0.32725(14) 0.0498(6) Uani 1 1 d . . .
H12 H 0.6949 -0.3761 0.3050 0.060 Uiso 1 1 calc R . .
C13 C 0.67610(15) -0.3277(2) 0.39229(14) 0.0460(6) Uani 1 1 d . . .
H13 H 0.6868 -0.4026 0.4139 0.055 Uiso 1 1 calc R . .
C14 C 0.65539(14) -0.2301(2) 0.42695(12) 0.0387(5) Uani 1 1 d . . .
C15 C 0.64077(12) -0.11727(18) 0.39375(11) 0.0307(5) Uani 1 1 d . . .
C16 C 0.62018(15) -0.0254(2) 0.48936(12) 0.0391(5) Uani 1 1 d . . .
C17 C 0.6316(2) -0.1372(2) 0.52525(14) 0.0590(8) Uani 1 1 d . . .
H17 H 0.6272 -0.1422 0.5696 0.071 Uiso 1 1 calc R . .
C18 C 0.64886(18) -0.2360(2) 0.49468(14) 0.0556(7) Uani 1 1 d . . .
H18 H 0.6566 -0.3090 0.5184 0.067 Uiso 1 1 calc R . .
C19 C 0.13893(15) 0.1412(2) 0.20404(14) 0.0460(6) Uani 1 1 d . . .
H19 H 0.1586 0.2145 0.2258 0.055 Uiso 1 1 calc R . .
C20 C 0.05185(16) 0.1221(3) 0.16969(15) 0.0587(7) Uani 1 1 d . . .
H20 H 0.0134 0.1824 0.1687 0.070 Uiso 1 1 calc R . .
C21 C 0.02234(16) 0.0142(3) 0.13715(15) 0.0595(8) Uani 1 1 d . . .
H21 H -0.0361 0.0018 0.1137 0.071 Uiso 1 1 calc R . .
C22 C 0.07875(16) -0.0752(2) 0.13923(13) 0.0518(7) Uani 1 1 d . . .
H22 H 0.0585 -0.1481 0.1171 0.062 Uiso 1 1 calc R . .
C23 C 0.16584(15) -0.0575(2) 0.17417(12) 0.0412(5) Uani 1 1 d . . .
H23 H 0.2037 -0.1192 0.1762 0.049 Uiso 1 1 calc R . .
C24 C 0.19697(13) 0.05177(19) 0.20616(11) 0.0341(5) Uani 1 1 d . . .
C25 C 0.29110(13) 0.07027(18) 0.24251(11) 0.0307(5) Uani 1 1 d . . .
C26 C 0.33875(14) -0.0058(2) 0.29594(12) 0.0377(5) Uani 1 1 d . . .
H26 H 0.3119 -0.0686 0.3095 0.045 Uiso 1 1 calc R . .
C27 C 0.42668(14) 0.00964(19) 0.33017(12) 0.0358(5) Uani 1 1 d . . .
H27 H 0.4567 -0.0431 0.3665 0.043 Uiso 1 1 calc R . .
C28 C 0.42419(12) 0.17197(17) 0.25962(10) 0.0240(4) Uani 1 1 d . . .
C29 C 0.33512(12) 0.16406(17) 0.22298(10) 0.0262(4) Uani 1 1 d . . .
C30 C 0.29456(12) 0.24961(18) 0.16758(10) 0.0291(5) Uani 1 1 d . . .
H30 H 0.2358 0.2451 0.1424 0.035 Uiso 1 1 calc R . .
C31 C 0.33982(13) 0.33653(18) 0.15114(11) 0.0309(5) Uani 1 1 d . . .
H31 H 0.3113 0.3912 0.1155 0.037 Uiso 1 1 calc R . .
C32 C 0.43058(13) 0.34647(17) 0.18731(10) 0.0275(4) Uani 1 1 d . A .
C33 C 0.47238(12) 0.26348(17) 0.24143(10) 0.0254(4) Uani 1 1 d . . .
C34 C 0.60346(13) 0.3486(2) 0.26314(12) 0.0397(6) Uani 1 1 d . . .
H34 H 0.6623 0.3503 0.2883 0.048 Uiso 1 1 calc R . .
C35 C 0.56746(14) 0.4347(2) 0.21086(12) 0.0432(6) Uani 1 1 d . A .
H35 H 0.6023 0.4917 0.2019 0.052 Uiso 1 1 calc R . .
C36 C 0.48102(13) 0.43631(19) 0.17233(11) 0.0342(5) Uani 1 1 d . . .
C37 C 0.44181(13) 0.53473(17) 0.11979(10) 0.0360(7) Uani 0.817(5) 1 d PGU A 2
C38 C 0.44861(17) 0.65244(19) 0.14356(11) 0.0461(8) Uani 0.817(5) 1 d PGU A 2
H38A H 0.4752 0.6692 0.1919 0.055 Uiso 0.817(5) 1 calc PR A 2
C39 C 0.41576(18) 0.74502(17) 0.09506(15) 0.0654(11) Uani 0.817(5) 1 d PGU A 2
H39A H 0.4203 0.8238 0.1110 0.079 Uiso 0.817(5) 1 calc PR A 2
C40 C 0.37610(15) 0.7199(2) 0.02279(14) 0.0716(13) Uani 0.817(5) 1 d PGU A 2
H40A H 0.3541 0.7818 -0.0097 0.086 Uiso 0.817(5) 1 calc PR A 2
C41 C 0.36929(19) 0.6022(3) -0.00098(11) 0.0764(14) Uani 0.817(5) 1 d PGU A 2
H41A H 0.3428 0.5854 -0.0493 0.092 Uiso 0.817(5) 1 calc PR A 2
C42 C 0.40214(19) 0.50960(19) 0.04752(11) 0.0591(11) Uani 0.817(5) 1 d PGU A 2
H42A H 0.3976 0.4309 0.0316 0.071 Uiso 0.817(5) 1 calc PR A 2
C37' C 0.4460(7) 0.5143(10) 0.1082(5) 0.0360(7) Uani 0.183(5) 1 d PG A 1
C38' C 0.4129(8) 0.6220(12) 0.1209(6) 0.0461(8) Uani 0.183(5) 1 d PG A 1
H38B H 0.4132 0.6387 0.1660 0.055 Uiso 0.183(5) 1 calc PR A 1
C39' C 0.3794(8) 0.7048(11) 0.0661(8) 0.0654(11) Uani 0.183(5) 1 d PG A 1
H39B H 0.3573 0.7768 0.0746 0.079 Uiso 0.183(5) 1 calc PR A 1
C40' C 0.3790(8) 0.6798(11) -0.0012(7) 0.0716(13) Uani 0.183(5) 1 d PG A 1
H40B H 0.3566 0.7352 -0.0379 0.086 Uiso 0.183(5) 1 calc PR A 1
C41' C 0.4122(9) 0.5721(11) -0.0139(5) 0.0764(14) Uani 0.183(5) 1 d PG A 1
H41B H 0.4119 0.5555 -0.0590 0.092 Uiso 0.183(5) 1 calc PR A 1
C42' C 0.4457(9) 0.4894(9) 0.0409(6) 0.0591(11) Uani 0.183(5) 1 d PG A 1
H42B H 0.4678 0.4173 0.0324 0.071 Uiso 0.183(5) 1 calc PR A 1
C43 C 0.5814(3) 0.0995(4) 0.1279(2) 0.1089(14) Uani 1 1 d . . .
H43A H 0.5770 0.0790 0.0806 0.163 Uiso 1 1 calc R . .
H43B H 0.6401 0.0945 0.1599 0.163 Uiso 1 1 calc R . .
H43C H 0.5609 0.1796 0.1281 0.163 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0639(14) . ?
Ni1 O3 2.0731(15) . ?
Ni1 N1 2.0790(17) . ?
Ni1 N2 2.0817(17) . ?
Ni1 N3 2.0951(17) . ?
Ni1 N4 2.1018(17) . ?
O1 C1 1.335(3) . ?
N1 C7 1.319(3) . ?
N1 C6 1.380(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.428(3) . ?
O2 C7 1.325(3) . ?
O2 H2 0.8200 . ?
N2 C16 1.322(3) . ?
N2 C15 1.382(3) . ?
C2 C3 1.401(3) . ?
C2 H2A 0.9300 . ?
O3 C10 1.348(3) . ?
N3 C27 1.323(3) . ?
N3 C28 1.365(2) . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
N4 C34 1.322(3) . ?
N4 C33 1.364(2) . ?
O4 C16 1.323(3) . ?
O4 H4 0.8200 . ?
C4 C5 1.410(3) . ?
C4 H4A 0.9300 . ?
O5 C43 1.374(4) . ?
O5 H5 0.8200 . ?
C5 C6 1.411(3) . ?
C5 C9 1.422(3) . ?
C7 C8 1.418(3) . ?
C8 C9 1.345(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 C15 1.423(3) . ?
C11 C12 1.399(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(3) . ?
C14 C18 1.418(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.350(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 C24 1.388(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.493(3) . ?
C25 C26 1.373(3) . ?
C25 C29 1.423(3) . ?
C26 C27 1.392(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.407(3) . ?
C28 C33 1.437(3) . ?
C29 C30 1.436(3) . ?
C30 C31 1.352(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.432(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(3) . ?
C32 C36 1.420(3) . ?
C34 C35 1.390(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(3) . ?
C35 H35 0.9300 . ?
C36 C37' 1.488(9) . ?
C36 C37 1.500(3) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C37' C38' 1.3900 . ?
C37' C42' 1.3900 . ?
C38' C39' 1.3900 . ?
C38' H38B 0.9300 . ?
C39' C40' 1.3900 . ?
C39' H39B 0.9300 . ?
C40' C41' 1.3900 . ?
C40' H40B 0.9300 . ?
C41' C42' 1.3900 . ?
C41' H41B 0.9300 . ?
C42' H42B 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O3 168.84(6) . . ?
O1 Ni1 N1 80.97(6) . . ?
O3 Ni1 N1 91.57(6) . . ?
O1 Ni1 N2 91.93(6) . . ?
O3 Ni1 N2 80.71(6) . . ?
N1 Ni1 N2 97.16(6) . . ?
O1 Ni1 N3 96.04(6) . . ?
O3 Ni1 N3 92.63(6) . . ?
N1 Ni1 N3 170.22(6) . . ?
N2 Ni1 N3 92.23(6) . . ?
O1 Ni1 N4 93.65(6) . . ?
O3 Ni1 N4 94.94(6) . . ?
N1 Ni1 N4 92.28(6) . . ?
N2 Ni1 N4 169.68(6) . . ?
N3 Ni1 N4 78.56(6) . . ?
C1 O1 Ni1 112.01(12) . . ?
C7 N1 C6 118.96(18) . . ?
C7 N1 Ni1 129.65(15) . . ?
C6 N1 Ni1 111.19(12) . . ?
O1 C1 C2 123.9(2) . . ?
O1 C1 C6 118.87(18) . . ?
C2 C1 C6 117.2(2) . . ?
C7 O2 H2 109.5 . . ?
C16 N2 C15 118.94(18) . . ?
C16 N2 Ni1 129.30(15) . . ?
C15 N2 Ni1 111.67(13) . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C10 O3 Ni1 112.20(12) . . ?
C27 N3 C28 117.55(17) . . ?
C27 N3 Ni1 128.15(14) . . ?
C28 N3 Ni1 114.30(12) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C34 N4 C33 117.19(17) . . ?
C34 N4 Ni1 128.74(14) . . ?
C33 N4 Ni1 114.02(12) . . ?
C16 O4 H4 109.5 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C43 O5 H5 109.5 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 C9 124.6(2) . . ?
C6 C5 C9 116.2(2) . . ?
N1 C6 C5 122.31(19) . . ?
N1 C6 C1 116.49(18) . . ?
C5 C6 C1 121.2(2) . . ?
N1 C7 O2 120.07(19) . . ?
N1 C7 C8 122.1(2) . . ?
O2 C7 C8 117.8(2) . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C5 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C5 C9 H9 119.4 . . ?
O3 C10 C11 123.2(2) . . ?
O3 C10 C15 118.67(18) . . ?
C11 C10 C15 118.1(2) . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 C18 116.1(2) . . ?
C13 C14 C18 124.7(2) . . ?
N2 C15 C14 122.74(19) . . ?
N2 C15 C10 116.67(18) . . ?
C14 C15 C10 120.6(2) . . ?
N2 C16 O4 120.23(19) . . ?
N2 C16 C17 121.5(2) . . ?
O4 C16 C17 118.3(2) . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C14 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C14 C18 H18 119.5 . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C24 C19 H19 119.8 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.7(2) . . ?
C19 C24 C25 121.5(2) . . ?
C23 C24 C25 119.8(2) . . ?
C26 C25 C29 117.53(18) . . ?
C26 C25 C24 120.16(18) . . ?
C29 C25 C24 122.30(18) . . ?
C25 C26 C27 120.97(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N3 C27 C26 122.97(19) . . ?
N3 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N3 C28 C29 123.24(17) . . ?
N3 C28 C33 116.47(17) . . ?
C29 C28 C33 120.29(17) . . ?
C28 C29 C25 117.72(18) . . ?
C28 C29 C30 118.10(17) . . ?
C25 C29 C30 124.17(18) . . ?
C31 C30 C29 121.53(18) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 121.61(19) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C36 117.85(18) . . ?
C33 C32 C31 118.31(17) . . ?
C36 C32 C31 123.84(18) . . ?
N4 C33 C32 123.22(17) . . ?
N4 C33 C28 116.63(17) . . ?
C32 C33 C28 120.15(17) . . ?
N4 C34 C35 123.49(19) . . ?
N4 C34 H34 118.3 . . ?
C35 C34 H34 118.3 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C32 117.60(19) . . ?
C35 C36 C37' 119.5(5) . . ?
C32 C36 C37' 121.8(5) . . ?
C35 C36 C37 120.31(19) . . ?
C32 C36 C37 121.97(18) . . ?
C37' C36 C37 13.6(5) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 119.39(15) . . ?
C42 C37 C36 120.55(15) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
C38' C37' C42' 120.0 . . ?
C38' C37' C36 113.7(8) . . ?
C42' C37' C36 126.3(8) . . ?
C37' C38' C39' 120.0 . . ?
C37' C38' H38B 120.0 . . ?
C39' C38' H38B 120.0 . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' H39B 120.0 . . ?
C38' C39' H39B 120.0 . . ?
C39' C40' C41' 120.0 . . ?
C39' C40' H40B 120.0 . . ?
C41' C40' H40B 120.0 . . ?
C42' C41' C40' 120.0 . . ?
C42' C41' H41B 120.0 . . ?
C40' C41' H41B 120.0 . . ?
C41' C42' C37' 120.0 . . ?
C41' C42' H42B 120.0 . . ?
C37' C42' H42B 120.0 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ni1 O1 C1 54.7(3) . . . . ?
N1 Ni1 O1 C1 6.12(13) . . . . ?
N2 Ni1 O1 C1 103.07(13) . . . . ?
N3 Ni1 O1 C1 -164.48(13) . . . . ?
N4 Ni1 O1 C1 -85.61(13) . . . . ?
O1 Ni1 N1 C7 -179.58(19) . . . . ?
O3 Ni1 N1 C7 8.77(18) . . . . ?
N2 Ni1 N1 C7 89.60(19) . . . . ?
N3 Ni1 N1 C7 -106.7(4) . . . . ?
N4 Ni1 N1 C7 -86.24(19) . . . . ?
O1 Ni1 N1 C6 -4.86(12) . . . . ?
O3 Ni1 N1 C6 -176.51(13) . . . . ?
N2 Ni1 N1 C6 -95.68(13) . . . . ?
N3 Ni1 N1 C6 68.1(4) . . . . ?
N4 Ni1 N1 C6 88.47(13) . . . . ?
Ni1 O1 C1 C2 174.24(16) . . . . ?
Ni1 O1 C1 C6 -6.5(2) . . . . ?
O1 Ni1 N2 C16 9.32(19) . . . . ?
O3 Ni1 N2 C16 -179.1(2) . . . . ?
N1 Ni1 N2 C16 90.47(19) . . . . ?
N3 Ni1 N2 C16 -86.80(19) . . . . ?
N4 Ni1 N2 C16 -113.4(4) . . . . ?
O1 Ni1 N2 C15 -174.26(13) . . . . ?
O3 Ni1 N2 C15 -2.69(13) . . . . ?
N1 Ni1 N2 C15 -93.12(14) . . . . ?
N3 Ni1 N2 C15 89.61(14) . . . . ?
N4 Ni1 N2 C15 63.0(4) . . . . ?
O1 C1 C2 C3 177.42(19) . . . . ?
C6 C1 C2 C3 -1.8(3) . . . . ?
O1 Ni1 O3 C10 51.6(3) . . . . ?
N1 Ni1 O3 C10 99.40(13) . . . . ?
N2 Ni1 O3 C10 2.40(13) . . . . ?
N3 Ni1 O3 C10 -89.44(13) . . . . ?
N4 Ni1 O3 C10 -168.17(13) . . . . ?
O1 Ni1 N3 C27 -89.39(18) . . . . ?
O3 Ni1 N3 C27 83.59(18) . . . . ?
N1 Ni1 N3 C27 -161.1(3) . . . . ?
N2 Ni1 N3 C27 2.79(18) . . . . ?
N4 Ni1 N3 C27 178.10(19) . . . . ?
O1 Ni1 N3 C28 91.23(14) . . . . ?
O3 Ni1 N3 C28 -95.79(14) . . . . ?
N1 Ni1 N3 C28 19.6(5) . . . . ?
N2 Ni1 N3 C28 -176.59(14) . . . . ?
N4 Ni1 N3 C28 -1.28(13) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
O1 Ni1 N4 C34 83.60(19) . . . . ?
O3 Ni1 N4 C34 -89.27(19) . . . . ?
N1 Ni1 N4 C34 2.5(2) . . . . ?
N2 Ni1 N4 C34 -153.8(3) . . . . ?
N3 Ni1 N4 C34 179.0(2) . . . . ?
O1 Ni1 N4 C33 -93.74(14) . . . . ?
O3 Ni1 N4 C33 93.39(14) . . . . ?
N1 Ni1 N4 C33 -174.83(14) . . . . ?
N2 Ni1 N4 C33 28.8(4) . . . . ?
N3 Ni1 N4 C33 1.70(13) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C5 C9 178.4(2) . . . . ?
C7 N1 C6 C5 -1.4(3) . . . . ?
Ni1 N1 C6 C5 -176.75(16) . . . . ?
C7 N1 C6 C1 178.34(18) . . . . ?
Ni1 N1 C6 C1 3.0(2) . . . . ?
C4 C5 C6 N1 179.74(19) . . . . ?
C9 C5 C6 N1 0.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C9 C5 C6 C1 -179.6(2) . . . . ?
O1 C1 C6 N1 2.4(3) . . . . ?
C2 C1 C6 N1 -178.30(17) . . . . ?
O1 C1 C6 C5 -177.87(18) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C6 N1 C7 O2 -176.84(18) . . . . ?
Ni1 N1 C7 O2 -2.5(3) . . . . ?
C6 N1 C7 C8 1.7(3) . . . . ?
Ni1 N1 C7 C8 176.12(17) . . . . ?
N1 C7 C8 C9 -0.8(4) . . . . ?
O2 C7 C8 C9 177.8(2) . . . . ?
C7 C8 C9 C5 -0.5(4) . . . . ?
C4 C5 C9 C8 -178.8(2) . . . . ?
C6 C5 C9 C8 0.8(4) . . . . ?
Ni1 O3 C10 C11 -179.56(17) . . . . ?
Ni1 O3 C10 C15 -1.7(2) . . . . ?
O3 C10 C11 C12 178.4(2) . . . . ?
C15 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C12 C13 C14 C18 179.9(2) . . . . ?
C16 N2 C15 C14 -0.8(3) . . . . ?
Ni1 N2 C15 C14 -177.66(16) . . . . ?
C16 N2 C15 C10 179.45(19) . . . . ?
Ni1 N2 C15 C10 2.6(2) . . . . ?
C13 C14 C15 N2 -177.1(2) . . . . ?
C18 C14 C15 N2 2.2(3) . . . . ?
C13 C14 C15 C10 2.6(3) . . . . ?
C18 C14 C15 C10 -178.1(2) . . . . ?
O3 C10 C15 N2 -0.6(3) . . . . ?
C11 C10 C15 N2 177.31(19) . . . . ?
O3 C10 C15 C14 179.66(18) . . . . ?
C11 C10 C15 C14 -2.4(3) . . . . ?
C15 N2 C16 O4 179.93(19) . . . . ?
Ni1 N2 C16 O4 -3.9(3) . . . . ?
C15 N2 C16 C17 -1.2(3) . . . . ?
Ni1 N2 C16 C17 175.01(19) . . . . ?
N2 C16 C17 C18 1.8(4) . . . . ?
O4 C16 C17 C18 -179.3(3) . . . . ?
C16 C17 C18 C14 -0.3(4) . . . . ?
C15 C14 C18 C17 -1.6(4) . . . . ?
C13 C14 C18 C17 177.7(3) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
C20 C19 C24 C25 179.7(2) . . . . ?
C22 C23 C24 C19 1.8(3) . . . . ?
C22 C23 C24 C25 -178.9(2) . . . . ?
C19 C24 C25 C26 123.3(2) . . . . ?
C23 C24 C25 C26 -56.0(3) . . . . ?
C19 C24 C25 C29 -58.0(3) . . . . ?
C23 C24 C25 C29 122.7(2) . . . . ?
C29 C25 C26 C27 0.8(3) . . . . ?
C24 C25 C26 C27 179.6(2) . . . . ?
C28 N3 C27 C26 -0.4(3) . . . . ?
Ni1 N3 C27 C26 -179.81(16) . . . . ?
C25 C26 C27 N3 -0.7(3) . . . . ?
C27 N3 C28 C29 1.5(3) . . . . ?
Ni1 N3 C28 C29 -179.07(15) . . . . ?
C27 N3 C28 C33 -178.75(18) . . . . ?
Ni1 N3 C28 C33 0.7(2) . . . . ?
N3 C28 C29 C25 -1.3(3) . . . . ?
C33 C28 C29 C25 178.90(17) . . . . ?
N3 C28 C29 C30 179.66(18) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C26 C25 C29 C28 0.1(3) . . . . ?
C24 C25 C29 C28 -178.64(18) . . . . ?
C26 C25 C29 C30 179.08(19) . . . . ?
C24 C25 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C25 C29 C30 C31 -179.67(19) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C30 C31 C32 C33 -0.5(3) . . . . ?
C30 C31 C32 C36 -179.7(2) . . . . ?
C34 N4 C33 C32 0.4(3) . . . . ?
Ni1 N4 C33 C32 178.05(15) . . . . ?
C34 N4 C33 C28 -179.55(19) . . . . ?
Ni1 N4 C33 C28 -1.9(2) . . . . ?
C36 C32 C33 N4 -1.0(3) . . . . ?
C31 C32 C33 N4 179.70(18) . . . . ?
C36 C32 C33 C28 178.92(18) . . . . ?
C31 C32 C33 C28 -0.4(3) . . . . ?
N3 C28 C33 N4 0.8(3) . . . . ?
C29 C28 C33 N4 -179.43(17) . . . . ?
N3 C28 C33 C32 -179.14(17) . . . . ?
C29 C28 C33 C32 0.6(3) . . . . ?
C33 N4 C34 C35 0.1(3) . . . . ?
Ni1 N4 C34 C35 -177.19(18) . . . . ?
N4 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C32 -0.8(3) . . . . ?
C34 C35 C36 C37' -168.9(6) . . . . ?
C34 C35 C36 C37 175.5(2) . . . . ?
C33 C32 C36 C35 1.2(3) . . . . ?
C31 C32 C36 C35 -179.6(2) . . . . ?
C33 C32 C36 C37' 169.0(6) . . . . ?
C31 C32 C36 C37' -11.8(7) . . . . ?
C33 C32 C36 C37 -175.04(19) . . . . ?
C31 C32 C36 C37 4.2(3) . . . . ?
C35 C36 C37 C38 -61.1(3) . . . . ?
C32 C36 C37 C38 115.0(2) . . . . ?
C37' C36 C37 C38 -152(2) . . . . ?
C35 C36 C37 C42 116.2(2) . . . . ?
C32 C36 C37 C42 -67.7(3) . . . . ?
C37' C36 C37 C42 26(2) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 177.3(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -177.2(2) . . . . ?
C35 C36 C37' C38' -99.0(8) . . . . ?
C32 C36 C37' C38' 93.4(7) . . . . ?
C37 C36 C37' C38' -1.6(16) . . . . ?
C35 C36 C37' C42' 79.8(9) . . . . ?
C32 C36 C37' C42' -87.8(8) . . . . ?
C37 C36 C37' C42' 177(3) . . . . ?
C42' C37' C38' C39' 0.0 . . . . ?
C36 C37' C38' C39' 178.9(9) . . . . ?
C37' C38' C39' C40' 0.0 . . . . ?
C38' C39' C40' C41' 0.0 . . . . ?
C39' C40' C41' C42' 0.0 . . . . ?
C40' C41' C42' C37' 0.0 . . . . ?
C38' C37' C42' C41' 0.0 . . . . ?
C36 C37' C42' C41' -178.7(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.82 1.73 2.542(2) 173.9 .
O4 H4 O1 0.82 1.73 2.551(2) 173.6 .
O5 H5 O3 0.82 1.97 2.775(3) 168.0 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_NI11
_database_code_depnum_ccdc_archive 'CCDC 2153337'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H18 Cl2 N4 Ni O4), 0.5(C H3 O)'
_chemical_formula_sum            'C60.50 H37.50 Cl4 N8 Ni2 O8.50'
_chemical_formula_weight         1271.70

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.3453(5)
_cell_length_b                   31.1403(14)
_cell_length_c                   16.4048(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.229(2)
_cell_angle_gamma                90.00
_cell_volume                     5276.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.294
_cell_measurement_theta_min      2.897

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2594
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8883.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            96187
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9384
_reflns_number_gt                5990
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0390P)²+4.2700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9384
_refine_ls_number_parameters     759
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.986
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36301(4) 0.613394(14) 0.15092(3) 0.03662(14) Uani 1 1 d U . .
Cl1 Cl 0.71591(12) 0.71624(4) -0.10878(7) 0.0717(4) Uani 1 1 d U . .
O1 O 0.2531(2) 0.66877(7) 0.15219(14) 0.0397(6) Uani 1 1 d U . .
N1 N 0.4948(3) 0.64389(9) 0.07584(17) 0.0365(7) Uani 1 1 d U . .
C1 C 0.5923(4) 0.66967(12) 0.0975(2) 0.0458(10) Uani 1 1 d U . .
H1 H 0.6147 0.6728 0.1529 0.055 Uiso 1 1 calc R . .
Ni2 Ni 0.13509(4) 0.365977(14) 0.32247(3) 0.03507(13) Uani 1 1 d U . .
Cl2 Cl 0.17158(13) 0.56424(4) -0.22846(7) 0.0792(4) Uani 1 1 d U . .
N2 N 0.2977(3) 0.59191(9) 0.03312(18) 0.0407(7) Uani 1 1 d U . .
O2 O 0.2580(3) 0.51855(9) 0.2118(2) 0.0748(9) Uani 1 1 d U . .
H2 H 0.3265 0.5296 0.2000 0.112 Uiso 1 1 calc R . .
C2 C 0.6633(4) 0.69238(12) 0.0423(3) 0.0504(10) Uani 1 1 d U . .
H2A H 0.7305 0.7105 0.0606 0.060 Uiso 1 1 calc R . .
Cl3 Cl 0.21839(14) 0.42816(4) -0.05463(6) 0.0776(4) Uani 1 1 d U . .
O3 O 0.4622(3) 0.55738(8) 0.17518(16) 0.0551(7) Uani 1 1 d U . .
N3 N 0.1977(3) 0.58882(9) 0.20065(17) 0.0422(7) Uani 1 1 d U . .
C3 C 0.6326(4) 0.68762(12) -0.0388(2) 0.0474(10) Uani 1 1 d U . .
Cl4 Cl -0.27895(10) 0.26688(3) 0.06361(6) 0.0578(3) Uani 1 1 d U . .
O4 O 0.3942(3) 0.70022(9) 0.26784(18) 0.0640(8) Uani 1 1 d U . .
H4 H 0.3489 0.6919 0.2283 0.096 Uiso 1 1 calc R . .
N4 N 0.4641(3) 0.63117(10) 0.25903(17) 0.0419(8) Uani 1 1 d U . .
C4 C 0.5323(4) 0.65959(12) -0.0659(2) 0.0419(9) Uani 1 1 d U . .
O5 O 0.0481(2) 0.42212(7) 0.35709(15) 0.0436(6) Uani 1 1 d U . .
N5 N 0.1684(3) 0.38993(9) 0.20618(16) 0.0361(7) Uani 1 1 d U . .
C5 C 0.4668(3) 0.63859(11) -0.0055(2) 0.0365(9) Uani 1 1 d U . .
N6 N -0.0147(3) 0.33581(9) 0.24859(16) 0.0342(7) Uani 1 1 d U . .
O6 O 0.1275(3) 0.27524(8) 0.42793(17) 0.0547(7) Uani 1 1 d U . .
H6 H 0.1616 0.2847 0.3878 0.082 Uiso 1 1 calc R . .
C6 C 0.3610(3) 0.61020(11) -0.0285(2) 0.0378(9) Uani 1 1 d U . .
O7 O 0.2412(2) 0.31004(7) 0.31288(14) 0.0417(6) Uani 1 1 d U . .
N7 N 0.0596(3) 0.34502(9) 0.42943(16) 0.0350(7) Uani 1 1 d U . .
C7 C 0.3284(4) 0.60215(13) -0.1114(2) 0.0453(10) Uani 1 1 d U . .
O8 O 0.2638(3) 0.45773(8) 0.39357(18) 0.0600(8) Uani 1 1 d U . .
H8 H 0.1919 0.4482 0.3800 0.090 Uiso 1 1 calc R . .
N8 N 0.3145(3) 0.38765(10) 0.37004(16) 0.0399(7) Uani 1 1 d U . .
C8 C 0.3988(4) 0.62384(14) -0.1708(2) 0.0591(12) Uani 1 1 d U . .
H8A H 0.3775 0.6189 -0.2258 0.071 Uiso 1 1 calc R . .
C9 C 0.4951(4) 0.65123(14) -0.1499(2) 0.0571(12) Uani 1 1 d U . .
H9 H 0.5385 0.6650 -0.1906 0.068 Uiso 1 1 calc R . .
O9 O 0.5000 0.5000 0.0000 0.175(3) Uani 1 2 d SDU . .
C10 C 0.2253(4) 0.57385(14) -0.1289(3) 0.0529(11) Uani 1 1 d U . .
C11 C 0.1643(4) 0.55469(14) -0.0675(3) 0.0580(12) Uani 1 1 d U . .
H11 H 0.0979 0.5351 -0.0788 0.070 Uiso 1 1 calc R . .
C12 C 0.2030(4) 0.56494(13) 0.0130(3) 0.0533(11) Uani 1 1 d U . .
H12 H 0.1596 0.5521 0.0547 0.064 Uiso 1 1 calc R . .
C13 C 0.1041(4) 0.61977(12) 0.2061(2) 0.0415(9) Uani 1 1 d U . .
C14 C 0.1369(4) 0.66184(12) 0.1811(2) 0.0404(9) Uani 1 1 d U . .
C15 C 0.0450(4) 0.69355(14) 0.1868(2) 0.0527(11) Uani 1 1 d U . .
H15 H 0.0642 0.7214 0.1710 0.063 Uiso 1 1 calc R . .
C16 C -0.0765(4) 0.68465(19) 0.2158(3) 0.0697(14) Uani 1 1 d U . .
H16 H -0.1363 0.7068 0.2196 0.084 Uiso 1 1 calc R . .
C17 C -0.1089(4) 0.6444(2) 0.2385(3) 0.0740(15) Uani 1 1 d U . .
H17 H -0.1902 0.6391 0.2579 0.089 Uiso 1 1 calc R . .
C18 C -0.0194(4) 0.61071(16) 0.2328(2) 0.0557(11) Uani 1 1 d U . .
C19 C -0.0433(5) 0.56708(19) 0.2525(3) 0.0746(15) Uani 1 1 d U . .
H19 H -0.1240 0.5593 0.2700 0.090 Uiso 1 1 calc R . .
C20 C 0.0478(5) 0.53707(17) 0.2463(3) 0.0730(14) Uani 1 1 d U . .
H20 H 0.0307 0.5087 0.2594 0.088 Uiso 1 1 calc R . .
C21 C 0.1702(5) 0.54872(14) 0.2197(2) 0.0537(11) Uani 1 1 d U . .
C22 C 0.5393(4) 0.59753(14) 0.2903(2) 0.0489(10) Uani 1 1 d U . .
C23 C 0.5351(4) 0.55885(14) 0.2450(3) 0.0539(11) Uani 1 1 d U . .
C24 C 0.6040(4) 0.52412(16) 0.2765(3) 0.0745(14) Uani 1 1 d U . .
H24 H 0.6013 0.4981 0.2485 0.089 Uiso 1 1 calc R . .
C25 C 0.6771(5) 0.5276(2) 0.3496(4) 0.0905(18) Uani 1 1 d U . .
H25 H 0.7222 0.5037 0.3697 0.109 Uiso 1 1 calc R . .
C26 C 0.6854(5) 0.5643(2) 0.3925(3) 0.0823(17) Uani 1 1 d U . .
H26 H 0.7368 0.5657 0.4408 0.099 Uiso 1 1 calc R . .
C27 C 0.6149(4) 0.60117(18) 0.3634(2) 0.0614(12) Uani 1 1 d U . .
C28 C 0.6128(5) 0.6411(2) 0.4028(3) 0.0767(15) Uani 1 1 d U . .
H28 H 0.6625 0.6450 0.4512 0.092 Uiso 1 1 calc R . .
C29 C 0.5404(5) 0.67420(17) 0.3721(3) 0.0702(14) Uani 1 1 d U . .
H29 H 0.5404 0.7005 0.3989 0.084 Uiso 1 1 calc R . .
C30 C 0.4644(4) 0.66788(15) 0.2981(2) 0.0506(11) Uani 1 1 d U . .
C31 C 0.2520(4) 0.41959(12) 0.1866(2) 0.0467(10) Uani 1 1 d U . .
H31 H 0.3028 0.4325 0.2282 0.056 Uiso 1 1 calc R . .
C32 C 0.2681(4) 0.43249(12) 0.1067(2) 0.0542(11) Uani 1 1 d U . .
H32 H 0.3262 0.4543 0.0957 0.065 Uiso 1 1 calc RD . .
C33 C 0.1986(4) 0.41314(12) 0.0453(2) 0.0446(10) Uani 1 1 d U . .
C34 C 0.1077(3) 0.38098(11) 0.0618(2) 0.0372(9) Uani 1 1 d U . .
C35 C 0.0947(3) 0.37138(10) 0.1446(2) 0.0325(8) Uani 1 1 d U . .
C36 C -0.0020(3) 0.34158(10) 0.1676(2) 0.0319(8) Uani 1 1 d U . .
C37 C -0.0805(3) 0.32077(11) 0.1063(2) 0.0355(9) Uani 1 1 d U . .
C38 C -0.0601(4) 0.32994(12) 0.0231(2) 0.0443(10) Uani 1 1 d U . .
H38 H -0.1098 0.3159 -0.0176 0.053 Uiso 1 1 calc R . .
C39 C 0.0293(4) 0.35839(12) 0.0021(2) 0.0453(10) Uani 1 1 d U . .
H39 H 0.0403 0.3635 -0.0529 0.054 Uiso 1 1 calc R . .
C40 C -0.1766(3) 0.29323(11) 0.1335(2) 0.0404(9) Uani 1 1 d U . .
C41 C -0.1906(4) 0.28780(12) 0.2149(2) 0.0456(10) Uani 1 1 d U . .
H41 H -0.2546 0.2698 0.2331 0.055 Uiso 1 1 calc R . .
C42 C -0.1075(4) 0.30962(12) 0.2703(2) 0.0440(10) Uani 1 1 d U . .
H42 H -0.1178 0.3056 0.3257 0.053 Uiso 1 1 calc R . .
C43 C -0.0096(3) 0.37715(12) 0.4661(2) 0.0381(9) Uani 1 1 d U . .
C44 C -0.0136(4) 0.41762(12) 0.4260(2) 0.0412(9) Uani 1 1 d U . .
C45 C -0.0777(4) 0.45036(13) 0.4624(3) 0.0529(11) Uani 1 1 d U . .
H45 H -0.0789 0.4775 0.4388 0.063 Uiso 1 1 calc R . .
C46 C -0.1417(4) 0.44360(16) 0.5345(3) 0.0639(13) Uani 1 1 d U . .
H46 H -0.1853 0.4663 0.5575 0.077 Uiso 1 1 calc R . .
C47 C -0.1415(4) 0.40460(16) 0.5714(3) 0.0607(12) Uani 1 1 d U . .
H47 H -0.1860 0.4006 0.6185 0.073 Uiso 1 1 calc R . .
C48 C -0.0737(4) 0.37022(13) 0.5382(2) 0.0446(10) Uani 1 1 d U . .
C49 C -0.0627(4) 0.32866(15) 0.5729(2) 0.0571(11) Uani 1 1 d U . .
H49 H -0.1027 0.3227 0.6209 0.069 Uiso 1 1 calc R . .
C50 C 0.0049(4) 0.29767(14) 0.5372(2) 0.0543(11) Uani 1 1 d U . .
H50 H 0.0121 0.2705 0.5606 0.065 Uiso 1 1 calc R . .
C51 C 0.0648(4) 0.30673(12) 0.4639(2) 0.0409(9) Uani 1 1 d U . .
C52 C 0.4057(4) 0.35549(13) 0.3710(2) 0.0409(9) Uani 1 1 d U . .
C53 C 0.3640(4) 0.31476(12) 0.3410(2) 0.0412(9) Uani 1 1 d U . .
C54 C 0.4538(4) 0.28183(14) 0.3420(2) 0.0566(11) Uani 1 1 d U . .
H54 H 0.4297 0.2551 0.3208 0.068 Uiso 1 1 calc R . .
C55 C 0.5797(5) 0.28807(19) 0.3743(3) 0.0729(14) Uani 1 1 d U . .
H55 H 0.6371 0.2651 0.3764 0.088 Uiso 1 1 calc R . .
C56 C 0.6208(4) 0.3269(2) 0.4028(3) 0.0734(15) Uani 1 1 d U . .
H56 H 0.7055 0.3303 0.4239 0.088 Uiso 1 1 calc R . .
C57 C 0.5352(4) 0.36203(16) 0.4007(2) 0.0558(11) Uani 1 1 d U . .
C58 C 0.5678(5) 0.4038(2) 0.4257(3) 0.0758(15) Uani 1 1 d U . .
H58 H 0.6523 0.4098 0.4447 0.091 Uiso 1 1 calc R . .
C59 C 0.4795(5) 0.43563(17) 0.4228(3) 0.0657(13) Uani 1 1 d U . .
H59 H 0.5029 0.4633 0.4387 0.079 Uiso 1 1 calc R . .
C60 C 0.3496(4) 0.42627(14) 0.3949(2) 0.0478(10) Uani 1 1 d U . .
C61 C 0.5261(7) 0.4910(2) 0.0796(5) 0.052(2) Uani 0.50 1 d PDU . .
H61B H 0.6099 0.5022 0.0965 0.078 Uiso 0.50 1 calc PR . .
H61C H 0.5255 0.4604 0.0874 0.078 Uiso 0.50 1 calc PRD . .
H61A H 0.4617 0.5040 0.1115 0.078 Uiso 0.50 1 calc PRD . .


_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 O3 2.051(2) . ?
Ni1 O1 2.067(2) . ?
Ni1 N3 2.081(3) . ?
Ni1 N4 2.082(3) . ?
Ni1 N1 2.113(3) . ?
Ni1 N2 2.119(3) . ?
Cl1 C3 1.723(4) . ?
O1 C14 1.335(4) . ?
N1 C1 1.322(4) . ?
N1 C5 1.359(4) . ?
C1 C2 1.391(5) . ?
C1 H1 0.9300 . ?
Ni2 O5 2.061(2) . ?
Ni2 N7 2.066(3) . ?
Ni2 O7 2.070(2) . ?
Ni2 N8 2.085(3) . ?
Ni2 N5 2.095(3) . ?
Ni2 N6 2.131(3) . ?
Cl2 C10 1.722(4) . ?
N2 C12 1.319(5) . ?
N2 C6 1.360(4) . ?
O2 C21 1.318(5) . ?
O2 H2 0.8200 . ?
C2 C3 1.358(5) . ?
C2 H2A 0.9300 . ?
Cl3 C33 1.728(4) . ?
O3 C23 1.336(5) . ?
N3 C21 1.322(5) . ?
N3 C13 1.373(5) . ?
C3 C4 1.409(5) . ?
Cl4 C40 1.724(4) . ?
O4 C30 1.322(5) . ?
O4 H4 0.8200 . ?
N4 C30 1.311(5) . ?
N4 C22 1.386(5) . ?
C4 C5 1.395(5) . ?
C4 C9 1.434(5) . ?
O5 C44 1.337(4) . ?
N5 C31 1.318(4) . ?
N5 C35 1.360(4) . ?
C5 C6 1.441(5) . ?
N6 C42 1.323(4) . ?
N6 C36 1.355(4) . ?
O6 C51 1.331(4) . ?
O6 H6 0.8200 . ?
C6 C7 1.406(5) . ?
O7 C53 1.335(4) . ?
N7 C51 1.319(4) . ?
N7 C43 1.387(4) . ?
C7 C10 1.400(6) . ?
C7 C8 1.419(6) . ?
O8 C60 1.322(5) . ?
O8 H8 0.8200 . ?
N8 C60 1.315(5) . ?
N8 C52 1.375(4) . ?
C8 C9 1.342(6) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
O9 C61 1.347(8) . ?
O9 C61 1.347(8) 3_665 ?
C10 C11 1.357(6) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.402(5) . ?
C13 C14 1.420(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.397(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(6) . ?
C19 C20 1.336(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(6) . ?
C20 H20 0.9300 . ?
C22 C27 1.399(5) . ?
C22 C23 1.415(6) . ?
C23 C24 1.380(6) . ?
C24 C25 1.386(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.342(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.427(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(7) . ?
C28 C29 1.354(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.423(6) . ?
C29 H29 0.9300 . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.345(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(5) . ?
C34 C35 1.404(5) . ?
C34 C39 1.422(5) . ?
C35 C36 1.431(5) . ?
C36 C37 1.414(5) . ?
C37 C40 1.404(5) . ?
C37 C38 1.421(5) . ?
C38 C39 1.339(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.361(5) . ?
C41 C42 1.392(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.404(5) . ?
C43 C44 1.421(5) . ?
C44 C45 1.371(5) . ?
C45 C46 1.404(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.357(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.406(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.416(5) . ?
C49 C50 1.345(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.412(5) . ?
C50 H50 0.9300 . ?
C52 C57 1.414(5) . ?
C52 C53 1.419(5) . ?
C53 C54 1.383(5) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.356(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.406(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.400(6) . ?
C58 C59 1.346(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.424(6) . ?
C59 H59 0.9300 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61 H61A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O1 167.75(10) . . ?
O3 Ni1 N3 91.39(12) . . ?
O1 Ni1 N3 80.68(11) . . ?
O3 Ni1 N4 80.74(12) . . ?
O1 Ni1 N4 91.14(11) . . ?
N3 Ni1 N4 98.51(11) . . ?
O3 Ni1 N1 99.40(11) . . ?
O1 Ni1 N1 90.24(10) . . ?
N3 Ni1 N1 164.74(11) . . ?
N4 Ni1 N1 93.88(11) . . ?
O3 Ni1 N2 92.22(11) . . ?
O1 Ni1 N2 97.20(10) . . ?
N3 Ni1 N2 90.84(12) . . ?
N4 Ni1 N2 168.38(12) . . ?
N1 Ni1 N2 78.07(12) . . ?
C14 O1 Ni1 112.1(2) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Ni1 128.6(2) . . ?
C5 N1 Ni1 114.2(2) . . ?
N1 C1 C2 123.8(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
O5 Ni2 N7 80.91(11) . . ?
O5 Ni2 O7 167.61(9) . . ?
N7 Ni2 O7 91.51(10) . . ?
O5 Ni2 N8 90.90(11) . . ?
N7 Ni2 N8 98.95(11) . . ?
O7 Ni2 N8 80.55(11) . . ?
O5 Ni2 N5 92.62(10) . . ?
N7 Ni2 N5 167.22(11) . . ?
O7 Ni2 N5 96.62(10) . . ?
N8 Ni2 N5 92.12(11) . . ?
O5 Ni2 N6 102.47(10) . . ?
N7 Ni2 N6 92.65(11) . . ?
O7 Ni2 N6 87.57(10) . . ?
N8 Ni2 N6 163.56(11) . . ?
N5 Ni2 N6 77.92(11) . . ?
C12 N2 C6 117.6(3) . . ?
C12 N2 Ni1 128.6(3) . . ?
C6 N2 Ni1 113.8(2) . . ?
C21 O2 H2 109.5 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C23 O3 Ni1 112.9(2) . . ?
C21 N3 C13 119.0(3) . . ?
C21 N3 Ni1 129.2(3) . . ?
C13 N3 Ni1 111.5(2) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 Cl1 119.9(3) . . ?
C4 C3 Cl1 119.8(3) . . ?
C30 O4 H4 109.5 . . ?
C30 N4 C22 119.5(4) . . ?
C30 N4 Ni1 129.5(3) . . ?
C22 N4 Ni1 111.0(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C9 118.9(4) . . ?
C3 C4 C9 124.7(4) . . ?
C44 O5 Ni2 112.4(2) . . ?
C31 N5 C35 117.7(3) . . ?
C31 N5 Ni2 128.0(2) . . ?
C35 N5 Ni2 114.3(2) . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 119.6(3) . . ?
C42 N6 C36 117.2(3) . . ?
C42 N6 Ni2 129.4(2) . . ?
C36 N6 Ni2 113.1(2) . . ?
C51 O6 H6 109.5 . . ?
N2 C6 C7 123.1(3) . . ?
N2 C6 C5 116.9(3) . . ?
C7 C6 C5 120.0(4) . . ?
C53 O7 Ni2 112.3(2) . . ?
C51 N7 C43 118.4(3) . . ?
C51 N7 Ni2 129.9(3) . . ?
C43 N7 Ni2 111.7(2) . . ?
C10 C7 C6 116.7(4) . . ?
C10 C7 C8 125.0(4) . . ?
C6 C7 C8 118.3(4) . . ?
C60 O8 H8 109.5 . . ?
C60 N8 C52 119.0(3) . . ?
C60 N8 Ni2 129.6(3) . . ?
C52 N8 Ni2 111.4(2) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
C8 C9 C4 121.1(4) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C61 O9 C61 180.0(6) . 3_665 ?
C11 C10 C7 120.4(4) . . ?
C11 C10 Cl2 119.3(3) . . ?
C7 C10 Cl2 120.3(4) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 123.5(4) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N3 C13 C18 122.6(4) . . ?
N3 C13 C14 116.6(3) . . ?
C18 C13 C14 120.8(4) . . ?
O1 C14 C15 123.2(4) . . ?
O1 C14 C13 119.1(3) . . ?
C15 C14 C13 117.7(4) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.0(4) . . ?
C13 C18 C19 115.9(4) . . ?
C17 C18 C19 125.1(5) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O2 C21 N3 119.4(4) . . ?
O2 C21 C20 118.9(4) . . ?
N3 C21 C20 121.7(5) . . ?
N4 C22 C27 122.1(4) . . ?
N4 C22 C23 116.7(4) . . ?
C27 C22 C23 121.2(4) . . ?
O3 C23 C24 123.3(4) . . ?
O3 C23 C22 118.6(4) . . ?
C24 C23 C22 118.1(4) . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.4(5) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C28 116.4(4) . . ?
C22 C27 C26 118.2(5) . . ?
C28 C27 C26 125.5(5) . . ?
C29 C28 C27 121.8(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 118.6(5) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N4 C30 O4 119.6(4) . . ?
N4 C30 C29 121.6(4) . . ?
O4 C30 C29 118.7(4) . . ?
N5 C31 C32 123.2(3) . . ?
N5 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 Cl3 120.1(3) . . ?
C34 C33 Cl3 119.3(3) . . ?
C35 C34 C33 116.0(3) . . ?
C35 C34 C39 118.6(3) . . ?
C33 C34 C39 125.5(3) . . ?
N5 C35 C34 123.2(3) . . ?
N5 C35 C36 116.8(3) . . ?
C34 C35 C36 120.0(3) . . ?
N6 C36 C37 123.6(3) . . ?
N6 C36 C35 116.9(3) . . ?
C37 C36 C35 119.4(3) . . ?
C40 C37 C36 116.2(3) . . ?
C40 C37 C38 125.0(3) . . ?
C36 C37 C38 118.7(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 121.7(3) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41 C40 C37 120.2(3) . . ?
C41 C40 Cl4 119.8(3) . . ?
C37 C40 Cl4 119.9(3) . . ?
C40 C41 C42 118.9(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N6 C42 C41 123.8(3) . . ?
N6 C42 H42 118.1 . . ?
C41 C42 H42 118.1 . . ?
N7 C43 C48 122.3(3) . . ?
N7 C43 C44 116.2(3) . . ?
C48 C43 C44 121.6(3) . . ?
O5 C44 C45 123.8(4) . . ?
O5 C44 C43 118.8(3) . . ?
C45 C44 C43 117.4(4) . . ?
C44 C45 C46 121.2(4) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 121.4(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 118.6(4) . . ?
C43 C48 C49 116.6(4) . . ?
C47 C48 C49 124.8(4) . . ?
C50 C49 C48 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
N7 C51 O6 119.0(3) . . ?
N7 C51 C50 122.4(4) . . ?
O6 C51 C50 118.6(3) . . ?
N8 C52 C57 122.3(4) . . ?
N8 C52 C53 116.9(3) . . ?
C57 C52 C53 120.8(4) . . ?
O7 C53 C54 123.2(4) . . ?
O7 C53 C52 118.9(3) . . ?
C54 C53 C52 117.9(4) . . ?
C53 C54 C55 121.0(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 125.1(4) . . ?
C58 C57 C52 116.3(4) . . ?
C56 C57 C52 118.7(4) . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 119.1(4) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
N8 C60 O8 120.0(4) . . ?
N8 C60 C59 121.7(4) . . ?
O8 C60 C59 118.3(4) . . ?
O9 C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O9 C61 H61A 109.5 . . ?
H61B C61 H61A 109.5 . . ?
H61C C61 H61A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ni1 O1 C14 -51.2(6) . . . . ?
N3 Ni1 O1 C14 -1.0(2) . . . . ?
N4 Ni1 O1 C14 -99.4(2) . . . . ?
N1 Ni1 O1 C14 166.7(2) . . . . ?
N2 Ni1 O1 C14 88.7(2) . . . . ?
O3 Ni1 N1 C1 -89.7(3) . . . . ?
O1 Ni1 N1 C1 82.7(3) . . . . ?
N3 Ni1 N1 C1 135.8(4) . . . . ?
N4 Ni1 N1 C1 -8.5(3) . . . . ?
N2 Ni1 N1 C1 180.0(3) . . . . ?
O3 Ni1 N1 C5 96.2(2) . . . . ?
O1 Ni1 N1 C5 -91.4(2) . . . . ?
N3 Ni1 N1 C5 -38.3(5) . . . . ?
N4 Ni1 N1 C5 177.4(2) . . . . ?
N2 Ni1 N1 C5 5.9(2) . . . . ?
C5 N1 C1 C2 2.4(5) . . . . ?
Ni1 N1 C1 C2 -171.6(3) . . . . ?
O3 Ni1 N2 C12 78.1(3) . . . . ?
O1 Ni1 N2 C12 -94.0(3) . . . . ?
N3 Ni1 N2 C12 -13.3(3) . . . . ?
N4 Ni1 N2 C12 130.5(6) . . . . ?
N1 Ni1 N2 C12 177.3(3) . . . . ?
O3 Ni1 N2 C6 -104.5(2) . . . . ?
O1 Ni1 N2 C6 83.4(2) . . . . ?
N3 Ni1 N2 C6 164.1(2) . . . . ?
N4 Ni1 N2 C6 -52.1(7) . . . . ?
N1 Ni1 N2 C6 -5.3(2) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
O1 Ni1 O3 C23 -47.1(6) . . . . ?
N3 Ni1 O3 C23 -96.5(3) . . . . ?
N4 Ni1 O3 C23 1.9(3) . . . . ?
N1 Ni1 O3 C23 94.3(3) . . . . ?
N2 Ni1 O3 C23 172.6(3) . . . . ?
O3 Ni1 N3 C21 -13.7(3) . . . . ?
O1 Ni1 N3 C21 175.7(3) . . . . ?
N4 Ni1 N3 C21 -94.5(3) . . . . ?
N1 Ni1 N3 C21 121.5(5) . . . . ?
N2 Ni1 N3 C21 78.5(3) . . . . ?
O3 Ni1 N3 C13 172.4(2) . . . . ?
O1 Ni1 N3 C13 1.8(2) . . . . ?
N4 Ni1 N3 C13 91.6(2) . . . . ?
N1 Ni1 N3 C13 -52.3(5) . . . . ?
N2 Ni1 N3 C13 -95.3(2) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 Cl1 178.4(3) . . . . ?
O3 Ni1 N4 C30 178.9(3) . . . . ?
O1 Ni1 N4 C30 -10.3(3) . . . . ?
N3 Ni1 N4 C30 -91.1(3) . . . . ?
N1 Ni1 N4 C30 80.0(3) . . . . ?
N2 Ni1 N4 C30 125.6(6) . . . . ?
O3 Ni1 N4 C22 -1.2(2) . . . . ?
O1 Ni1 N4 C22 169.6(2) . . . . ?
N3 Ni1 N4 C22 88.8(2) . . . . ?
N1 Ni1 N4 C22 -100.1(2) . . . . ?
N2 Ni1 N4 C22 -54.5(7) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
Cl1 C3 C4 C5 -178.1(3) . . . . ?
C2 C3 C4 C9 -177.9(4) . . . . ?
Cl1 C3 C4 C9 2.5(5) . . . . ?
N7 Ni2 O5 C44 -1.6(2) . . . . ?
O7 Ni2 O5 C44 -54.5(6) . . . . ?
N8 Ni2 O5 C44 -100.5(2) . . . . ?
N5 Ni2 O5 C44 167.3(2) . . . . ?
N6 Ni2 O5 C44 89.1(2) . . . . ?
O5 Ni2 N5 C31 71.3(3) . . . . ?
N7 Ni2 N5 C31 130.4(5) . . . . ?
O7 Ni2 N5 C31 -100.5(3) . . . . ?
N8 Ni2 N5 C31 -19.7(3) . . . . ?
N6 Ni2 N5 C31 173.5(3) . . . . ?
O5 Ni2 N5 C35 -110.0(2) . . . . ?
N7 Ni2 N5 C35 -50.9(6) . . . . ?
O7 Ni2 N5 C35 78.3(2) . . . . ?
N8 Ni2 N5 C35 159.0(2) . . . . ?
N6 Ni2 N5 C35 -7.8(2) . . . . ?
C1 N1 C5 C4 -1.9(5) . . . . ?
Ni1 N1 C5 C4 172.9(3) . . . . ?
C1 N1 C5 C6 179.5(3) . . . . ?
Ni1 N1 C5 C6 -5.6(4) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C9 C4 C5 N1 179.5(3) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
C9 C4 C5 C6 -2.0(5) . . . . ?
O5 Ni2 N6 C42 -88.3(3) . . . . ?
N7 Ni2 N6 C42 -7.0(3) . . . . ?
O7 Ni2 N6 C42 84.4(3) . . . . ?
N8 Ni2 N6 C42 128.0(4) . . . . ?
N5 Ni2 N6 C42 -178.3(3) . . . . ?
O5 Ni2 N6 C36 99.0(2) . . . . ?
N7 Ni2 N6 C36 -179.7(2) . . . . ?
O7 Ni2 N6 C36 -88.3(2) . . . . ?
N8 Ni2 N6 C36 -44.7(5) . . . . ?
N5 Ni2 N6 C36 9.0(2) . . . . ?
C12 N2 C6 C7 1.1(5) . . . . ?
Ni1 N2 C6 C7 -176.6(3) . . . . ?
C12 N2 C6 C5 -178.2(3) . . . . ?
Ni1 N2 C6 C5 4.1(4) . . . . ?
N1 C5 C6 N2 1.0(5) . . . . ?
C4 C5 C6 N2 -177.6(3) . . . . ?
N1 C5 C6 C7 -178.3(3) . . . . ?
C4 C5 C6 C7 3.1(5) . . . . ?
O5 Ni2 O7 C53 -46.1(6) . . . . ?
N7 Ni2 O7 C53 -98.0(2) . . . . ?
N8 Ni2 O7 C53 0.8(2) . . . . ?
N5 Ni2 O7 C53 91.8(2) . . . . ?
N6 Ni2 O7 C53 169.4(2) . . . . ?
O5 Ni2 N7 C51 179.1(3) . . . . ?
O7 Ni2 N7 C51 -10.7(3) . . . . ?
N8 Ni2 N7 C51 -91.4(3) . . . . ?
N5 Ni2 N7 C51 118.9(5) . . . . ?
N6 Ni2 N7 C51 76.9(3) . . . . ?
O5 Ni2 N7 C43 1.6(2) . . . . ?
O7 Ni2 N7 C43 171.7(2) . . . . ?
N8 Ni2 N7 C43 91.1(2) . . . . ?
N5 Ni2 N7 C43 -58.7(6) . . . . ?
N6 Ni2 N7 C43 -100.6(2) . . . . ?
N2 C6 C7 C10 0.0(5) . . . . ?
C5 C6 C7 C10 179.3(3) . . . . ?
N2 C6 C7 C8 178.4(3) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
O5 Ni2 N8 C60 -11.8(3) . . . . ?
N7 Ni2 N8 C60 -92.8(3) . . . . ?
O7 Ni2 N8 C60 177.2(3) . . . . ?
N5 Ni2 N8 C60 80.8(3) . . . . ?
N6 Ni2 N8 C60 132.9(4) . . . . ?
O5 Ni2 N8 C52 170.6(2) . . . . ?
N7 Ni2 N8 C52 89.7(2) . . . . ?
O7 Ni2 N8 C52 -0.4(2) . . . . ?
N5 Ni2 N8 C52 -96.7(2) . . . . ?
N6 Ni2 N8 C52 -44.6(5) . . . . ?
C10 C7 C8 C9 178.7(4) . . . . ?
C6 C7 C8 C9 0.5(6) . . . . ?
C7 C8 C9 C4 0.6(6) . . . . ?
C5 C4 C9 C8 0.2(6) . . . . ?
C3 C4 C9 C8 179.6(4) . . . . ?
C6 C7 C10 C11 -1.8(5) . . . . ?
C8 C7 C10 C11 180.0(4) . . . . ?
C6 C7 C10 Cl2 176.2(3) . . . . ?
C8 C7 C10 Cl2 -2.0(5) . . . . ?
C7 C10 C11 C12 2.3(6) . . . . ?
Cl2 C10 C11 C12 -175.7(3) . . . . ?
C6 N2 C12 C11 -0.6(6) . . . . ?
Ni1 N2 C12 C11 176.7(3) . . . . ?
C10 C11 C12 N2 -1.1(6) . . . . ?
C21 N3 C13 C18 1.3(5) . . . . ?
Ni1 N3 C13 C18 175.9(3) . . . . ?
C21 N3 C13 C14 -177.0(3) . . . . ?
Ni1 N3 C13 C14 -2.4(4) . . . . ?
Ni1 O1 C14 C15 -178.9(3) . . . . ?
Ni1 O1 C14 C13 0.0(4) . . . . ?
N3 C13 C14 O1 1.7(5) . . . . ?
C18 C13 C14 O1 -176.6(3) . . . . ?
N3 C13 C14 C15 -179.4(3) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
O1 C14 C15 C16 178.6(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
N3 C13 C18 C17 178.5(3) . . . . ?
C14 C13 C18 C17 -3.2(5) . . . . ?
N3 C13 C18 C19 -1.2(5) . . . . ?
C14 C13 C18 C19 177.0(3) . . . . ?
C16 C17 C18 C13 2.2(6) . . . . ?
C16 C17 C18 C19 -178.1(4) . . . . ?
C13 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C20 -179.2(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C13 N3 C21 O2 177.6(3) . . . . ?
Ni1 N3 C21 O2 4.1(5) . . . . ?
C13 N3 C21 C20 -0.7(5) . . . . ?
Ni1 N3 C21 C20 -174.1(3) . . . . ?
C19 C20 C21 O2 -178.2(4) . . . . ?
C19 C20 C21 N3 0.1(6) . . . . ?
C30 N4 C22 C27 1.0(5) . . . . ?
Ni1 N4 C22 C27 -178.9(3) . . . . ?
C30 N4 C22 C23 -179.7(3) . . . . ?
Ni1 N4 C22 C23 0.4(4) . . . . ?
Ni1 O3 C23 C24 175.8(3) . . . . ?
Ni1 O3 C23 C22 -2.3(4) . . . . ?
N4 C22 C23 O3 1.3(5) . . . . ?
C27 C22 C23 O3 -179.4(3) . . . . ?
N4 C22 C23 C24 -176.9(3) . . . . ?
C27 C22 C23 C24 2.4(6) . . . . ?
O3 C23 C24 C25 -179.5(4) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C24 C25 C26 C27 1.3(8) . . . . ?
N4 C22 C27 C28 -1.4(6) . . . . ?
C23 C22 C27 C28 179.3(4) . . . . ?
N4 C22 C27 C26 177.6(4) . . . . ?
C23 C22 C27 C26 -1.7(6) . . . . ?
C25 C26 C27 C22 -0.2(7) . . . . ?
C25 C26 C27 C28 178.7(5) . . . . ?
C22 C27 C28 C29 0.7(6) . . . . ?
C26 C27 C28 C29 -178.2(4) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C22 N4 C30 O4 179.0(3) . . . . ?
Ni1 N4 C30 O4 -1.1(5) . . . . ?
C22 N4 C30 C29 0.1(6) . . . . ?
Ni1 N4 C30 C29 179.9(3) . . . . ?
C28 C29 C30 N4 -0.6(6) . . . . ?
C28 C29 C30 O4 -179.6(4) . . . . ?
C35 N5 C31 C32 -0.1(6) . . . . ?
Ni2 N5 C31 C32 178.6(3) . . . . ?
N5 C31 C32 C33 -2.2(6) . . . . ?
C31 C32 C33 C34 1.8(6) . . . . ?
C31 C32 C33 Cl3 -179.2(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
Cl3 C33 C34 C35 -178.3(3) . . . . ?
C32 C33 C34 C39 -180.0(4) . . . . ?
Cl3 C33 C34 C39 1.0(5) . . . . ?
C31 N5 C35 C34 2.9(5) . . . . ?
Ni2 N5 C35 C34 -176.0(3) . . . . ?
C31 N5 C35 C36 -175.5(3) . . . . ?
Ni2 N5 C35 C36 5.6(4) . . . . ?
C33 C34 C35 N5 -3.2(5) . . . . ?
C39 C34 C35 N5 177.4(3) . . . . ?
C33 C34 C35 C36 175.2(3) . . . . ?
C39 C34 C35 C36 -4.2(5) . . . . ?
C42 N6 C36 C37 -1.1(5) . . . . ?
Ni2 N6 C36 C37 172.6(2) . . . . ?
C42 N6 C36 C35 177.3(3) . . . . ?
Ni2 N6 C36 C35 -9.0(4) . . . . ?
N5 C35 C36 N6 2.5(4) . . . . ?
C34 C35 C36 N6 -176.0(3) . . . . ?
N5 C35 C36 C37 -179.1(3) . . . . ?
C34 C35 C36 C37 2.4(5) . . . . ?
N6 C36 C37 C40 0.7(5) . . . . ?
C35 C36 C37 C40 -177.6(3) . . . . ?
N6 C36 C37 C38 178.8(3) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C40 C37 C38 C39 176.3(4) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C37 C38 C39 C34 -0.3(6) . . . . ?
C35 C34 C39 C38 3.1(5) . . . . ?
C33 C34 C39 C38 -176.2(4) . . . . ?
C36 C37 C40 C41 0.1(5) . . . . ?
C38 C37 C40 C41 -177.8(3) . . . . ?
C36 C37 C40 Cl4 179.1(2) . . . . ?
C38 C37 C40 Cl4 1.2(5) . . . . ?
C37 C40 C41 C42 -0.6(5) . . . . ?
Cl4 C40 C41 C42 -179.5(3) . . . . ?
C36 N6 C42 C41 0.6(5) . . . . ?
Ni2 N6 C42 C41 -171.9(3) . . . . ?
C40 C41 C42 N6 0.3(6) . . . . ?
C51 N7 C43 C48 0.0(5) . . . . ?
Ni2 N7 C43 C48 177.9(3) . . . . ?
C51 N7 C43 C44 -179.2(3) . . . . ?
Ni2 N7 C43 C44 -1.4(4) . . . . ?
Ni2 O5 C44 C45 179.2(3) . . . . ?
Ni2 O5 C44 C43 1.3(4) . . . . ?
N7 C43 C44 O5 0.0(5) . . . . ?
C48 C43 C44 O5 -179.2(3) . . . . ?
N7 C43 C44 C45 -177.9(3) . . . . ?
C48 C43 C44 C45 2.8(5) . . . . ?
O5 C44 C45 C46 179.5(3) . . . . ?
C43 C44 C45 C46 -2.7(5) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C46 C47 C48 1.3(6) . . . . ?
N7 C43 C48 C47 179.9(3) . . . . ?
C44 C43 C48 C47 -0.9(5) . . . . ?
N7 C43 C48 C49 1.0(5) . . . . ?
C44 C43 C48 C49 -179.8(3) . . . . ?
C46 C47 C48 C43 -1.2(6) . . . . ?
C46 C47 C48 C49 177.6(4) . . . . ?
C43 C48 C49 C50 -0.7(6) . . . . ?
C47 C48 C49 C50 -179.5(4) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C43 N7 C51 O6 177.9(3) . . . . ?
Ni2 N7 C51 O6 0.6(5) . . . . ?
C43 N7 C51 C50 -1.3(5) . . . . ?
Ni2 N7 C51 C50 -178.7(3) . . . . ?
C49 C50 C51 N7 1.6(6) . . . . ?
C49 C50 C51 O6 -177.7(4) . . . . ?
C60 N8 C52 C57 2.3(5) . . . . ?
Ni2 N8 C52 C57 -179.9(3) . . . . ?
C60 N8 C52 C53 -177.9(3) . . . . ?
Ni2 N8 C52 C53 -0.1(4) . . . . ?
Ni2 O7 C53 C54 179.2(3) . . . . ?
Ni2 O7 C53 C52 -1.1(4) . . . . ?
N8 C52 C53 O7 0.8(5) . . . . ?
C57 C52 C53 O7 -179.4(3) . . . . ?
N8 C52 C53 C54 -179.5(3) . . . . ?
C57 C52 C53 C54 0.3(5) . . . . ?
O7 C53 C54 C55 -178.0(4) . . . . ?
C52 C53 C54 C55 2.3(5) . . . . ?
C53 C54 C55 C56 -2.7(7) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 -177.7(4) . . . . ?
C55 C56 C57 C52 2.2(6) . . . . ?
N8 C52 C57 C58 -2.9(5) . . . . ?
C53 C52 C57 C58 177.3(4) . . . . ?
N8 C52 C57 C56 177.2(3) . . . . ?
C53 C52 C57 C56 -2.5(5) . . . . ?
C56 C57 C58 C59 -179.0(4) . . . . ?
C52 C57 C58 C59 1.1(6) . . . . ?
C57 C58 C59 C60 1.1(7) . . . . ?
C52 N8 C60 O8 179.2(3) . . . . ?
Ni2 N8 C60 O8 1.9(5) . . . . ?
C52 N8 C60 C59 0.1(5) . . . . ?
Ni2 N8 C60 C59 -177.3(3) . . . . ?
C58 C59 C60 N8 -1.8(6) . . . . ?
C58 C59 C60 O8 179.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O3 0.82 1.72 2.535(4) 174.5 .
O4 H4 O1 0.82 1.71 2.525(4) 173.0 .
O6 H6 O7 0.82 1.71 2.524(3) 172.0 .
O8 H8 O5 0.82 1.72 2.533(4) 172.8 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_Ni13
_database_code_depnum_ccdc_archive 'CCDC 2153339'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 I4 N4 Ni O2'
_chemical_formula_sum            'C42 H24 I4 N4 Ni O2'
_chemical_formula_weight         1182.96
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0868(3)
_cell_length_b                   23.1713(8)
_cell_length_c                   15.8154(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.8680(10)
_cell_angle_gamma                90
_cell_volume                     3866.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.081
_cell_measurement_theta_min      2.936
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0543 after correction.
The Ratio of minimum to maximum transmission is 0.7876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61402
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.936
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6276
_reflns_number_total             8928
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.479
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+13.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C29(H29), C20(H20), C16(H16), C28(H28), C8(H8), C38(H38),
 C7(H7), C19(H19), C27(H27), C34(H34), C18(H18), C17(H17), C42(H42), C40(H40),
 C9(H9), C26(H26), C36(H36), C39(H39), C32(H32), C41(H41), C33(H33), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I4 I -0.26302(4) 0.90240(2) 0.15706(2) 0.05776(13) Uani 1 1 d . . . . .
I1 I 0.36472(4) 0.56366(2) 0.40064(3) 0.05759(13) Uani 1 1 d . . . . .
I2 I 0.16513(6) 0.63155(2) 0.69136(3) 0.07913(18) Uani 1 1 d . . . . .
I3 I -0.61885(4) 0.70330(2) 0.12074(3) 0.06362(13) Uani 1 1 d . . . . .
Ni1 Ni -0.04814(5) 0.79507(2) 0.45682(4) 0.02867(14) Uani 1 1 d . . . . .
O2 O -0.1474(3) 0.84193(14) 0.3478(2) 0.0346(7) Uani 1 1 d . . . . .
O1 O 0.0463(3) 0.73516(14) 0.5497(2) 0.0362(8) Uani 1 1 d . . . . .
N3 N 0.0801(3) 0.86425(17) 0.4891(2) 0.0308(9) Uani 1 1 d . . . . .
N1 N 0.0446(4) 0.74824(17) 0.3827(2) 0.0320(9) Uani 1 1 d . . . . .
N2 N -0.2094(4) 0.74459(16) 0.4142(2) 0.0315(9) Uani 1 1 d . . . . .
C4 C 0.2621(5) 0.6247(2) 0.4484(3) 0.0365(11) Uani 1 1 d . . . . .
N4 N -0.1033(4) 0.83701(16) 0.5566(2) 0.0304(8) Uani 1 1 d . . . . .
C13 C -0.4632(5) 0.7506(2) 0.1998(3) 0.0391(12) Uani 1 1 d . . . . .
C10 C -0.2452(4) 0.81433(19) 0.2995(3) 0.0300(10) Uani 1 1 d . . . . .
C12 C -0.4231(5) 0.7976(2) 0.1644(3) 0.0404(12) Uani 1 1 d . . . . .
H12 H -0.466902 0.808931 0.106772 0.048 Uiso 1 1 calc R . . . .
C11 C -0.3173(5) 0.8290(2) 0.2134(3) 0.0357(11) Uani 1 1 d . . . . .
C24 C 0.0626(4) 0.9008(2) 0.5514(3) 0.0283(10) Uani 1 1 d . . . . .
C6 C 0.1187(4) 0.70529(19) 0.4306(3) 0.0286(10) Uani 1 1 d . . . . .
C3 C 0.2558(5) 0.6174(2) 0.5328(3) 0.0416(12) Uani 1 1 d . . . . .
H3 H 0.302555 0.587950 0.567957 0.050 Uiso 1 1 calc R . . . .
C23 C -0.0347(4) 0.8852(2) 0.5897(3) 0.0288(10) Uani 1 1 d . . . . .
C14 C -0.3964(4) 0.7317(2) 0.2867(3) 0.0330(10) Uani 1 1 d . . . . .
C22 C -0.0537(4) 0.9181(2) 0.6591(3) 0.0313(10) Uani 1 1 d . . . . .
C21 C -0.1441(4) 0.8979(2) 0.6992(3) 0.0344(11) Uani 1 1 d . . . . .
C1 C 0.1125(4) 0.6993(2) 0.5205(3) 0.0303(10) Uani 1 1 d . . . . .
C15 C -0.2862(4) 0.76223(19) 0.3333(3) 0.0294(10) Uani 1 1 d . . . . .
C29 C 0.2418(5) 0.9276(2) 0.4740(3) 0.0397(12) Uani 1 1 d . . . . .
H29 H 0.300858 0.935725 0.444771 0.048 Uiso 1 1 calc R . . . .
C25 C 0.1336(4) 0.9518(2) 0.5787(3) 0.0312(10) Uani 1 1 d . . . . .
C20 C -0.2100(5) 0.8486(2) 0.6650(4) 0.0423(12) Uani 1 1 d . . . . .
H20 H -0.269522 0.834039 0.690022 0.051 Uiso 1 1 calc R . . . .
C2 C 0.1813(5) 0.6529(2) 0.5671(3) 0.0392(12) Uani 1 1 d . . . . .
C5 C 0.1914(5) 0.6687(2) 0.3936(3) 0.0328(10) Uani 1 1 d . . . . .
C16 C -0.2407(5) 0.6989(2) 0.4518(3) 0.0400(12) Uani 1 1 d . . . . .
H16 H -0.186941 0.686696 0.506403 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1660(5) 0.8787(2) 0.4505(3) 0.0391(12) Uani 1 1 d . . . . .
H28 H 0.176302 0.855111 0.405676 0.047 Uiso 1 1 calc R . . . .
C8 C 0.1073(5) 0.7211(2) 0.2567(3) 0.0432(13) Uani 1 1 d . . . . .
H8 H 0.101626 0.727490 0.197584 0.052 Uiso 1 1 calc R . . . .
C30 C 0.2307(4) 0.9640(2) 0.5399(3) 0.0338(11) Uani 1 1 d . . . . .
C31 C 0.3192(5) 1.0134(2) 0.5680(3) 0.0388(12) Uani 1 1 d . . . . .
C38 C -0.2842(6) 0.9483(2) 0.7723(4) 0.0493(14) Uani 1 1 d . . . . .
H38 H -0.348871 0.948264 0.718428 0.059 Uiso 1 1 calc R . . . .
C37 C -0.1669(5) 0.9262(2) 0.7773(3) 0.0371(11) Uani 1 1 d . . . . .
C7 C 0.0389(5) 0.7554(2) 0.2985(3) 0.0389(12) Uani 1 1 d . . . . .
H7 H -0.012741 0.784457 0.265877 0.047 Uiso 1 1 calc R . . . .
C19 C -0.1887(5) 0.8202(2) 0.5937(4) 0.0406(12) Uani 1 1 d . . . . .
H19 H -0.237149 0.787741 0.570934 0.049 Uiso 1 1 calc R . . . .
C27 C 0.0149(5) 0.9711(2) 0.6818(3) 0.0391(12) Uani 1 1 d . . . . .
H27 H -0.000775 0.994774 0.724752 0.047 Uiso 1 1 calc R . . . .
C34 C 0.4875(6) 1.1053(3) 0.6185(6) 0.068(2) Uani 1 1 d . . . . .
H34 H 0.543096 1.136302 0.635392 0.081 Uiso 1 1 calc R . . . .
C18 C -0.4275(5) 0.6837(2) 0.3315(4) 0.0468(13) Uani 1 1 d . . . . .
H18 H -0.500801 0.662715 0.304851 0.056 Uiso 1 1 calc R . . . .
C17 C -0.3514(5) 0.6683(2) 0.4128(4) 0.0464(13) Uani 1 1 d . . . . .
H17 H -0.373181 0.637289 0.442471 0.056 Uiso 1 1 calc R . . . .
C42 C -0.0729(6) 0.9263(3) 0.8587(4) 0.0559(16) Uani 1 1 d . . . . .
H42 H 0.007449 0.912435 0.862990 0.067 Uiso 1 1 calc R . . . .
C40 C -0.2143(8) 0.9688(3) 0.9269(4) 0.0632(18) Uani 1 1 d . . . . .
H40 H -0.231027 0.982663 0.977341 0.076 Uiso 1 1 calc R . . . .
C9 C 0.1824(5) 0.6781(2) 0.3037(3) 0.0402(12) Uani 1 1 d . . . . .
H9 H 0.227830 0.654792 0.276390 0.048 Uiso 1 1 calc R . . . .
C26 C 0.1018(5) 0.9875(2) 0.6426(3) 0.0404(12) Uani 1 1 d . . . . .
H26 H 0.141954 1.022998 0.657547 0.048 Uiso 1 1 calc R . . . .
C36 C 0.3793(5) 1.0253(3) 0.6569(4) 0.0525(14) Uani 1 1 d . . . . .
H36 H 0.364020 1.002070 0.700506 0.063 Uiso 1 1 calc R . . . .
C39 C -0.3056(7) 0.9703(3) 0.8473(5) 0.0609(17) Uani 1 1 d . . . . .
H39 H -0.383925 0.986558 0.843154 0.073 Uiso 1 1 calc R . . . .
C32 C 0.3475(5) 1.0474(3) 0.5048(5) 0.0575(16) Uani 1 1 d . . . . .
H32 H 0.310527 1.039235 0.444766 0.069 Uiso 1 1 calc R . . . .
C41 C -0.0979(7) 0.9469(3) 0.9332(4) 0.0646(18) Uani 1 1 d . . . . .
H41 H -0.035129 0.945867 0.987974 0.078 Uiso 1 1 calc R . . . .
C33 C 0.4308(6) 1.0937(3) 0.5301(6) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.448010 1.116738 0.487084 0.085 Uiso 1 1 calc R . . . .
C35 C 0.4624(5) 1.0716(3) 0.6813(5) 0.0615(17) Uani 1 1 d . . . . .
H35 H 0.501122 1.079569 0.741159 0.074 Uiso 1 1 calc R . . . .


_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
I4 C11 2.092(5) . ?
I1 C4 2.096(5) . ?
I2 C2 2.086(5) . ?
I3 C13 2.102(5) . ?
Ni1 O2 2.049(3) . ?
Ni1 O1 2.058(3) . ?
Ni1 N3 2.099(4) . ?
Ni1 N1 2.085(4) . ?
Ni1 N2 2.068(4) . ?
Ni1 N4 2.098(4) . ?
O2 C10 1.288(6) . ?
O1 C1 1.284(5) . ?
N3 C24 1.359(6) . ?
N3 C28 1.321(6) . ?
N1 C6 1.363(6) . ?
N1 C7 1.324(6) . ?
N2 C15 1.364(6) . ?
N2 C16 1.312(6) . ?
C4 C3 1.367(7) . ?
C4 C5 1.410(7) . ?
N4 C23 1.361(6) . ?
N4 C19 1.316(6) . ?
C13 C12 1.360(7) . ?
C13 C14 1.416(7) . ?
C10 C11 1.394(6) . ?
C10 C15 1.449(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.396(7) . ?
C24 C23 1.436(6) . ?
C24 C25 1.412(6) . ?
C6 C1 1.450(6) . ?
C6 C5 1.414(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(7) . ?
C23 C22 1.404(6) . ?
C14 C15 1.409(7) . ?
C14 C18 1.416(7) . ?
C22 C21 1.420(7) . ?
C22 C27 1.431(7) . ?
C21 C20 1.375(7) . ?
C21 C37 1.488(7) . ?
C1 C2 1.392(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(7) . ?
C29 C30 1.376(7) . ?
C25 C30 1.421(6) . ?
C25 C26 1.432(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(7) . ?
C5 C9 1.412(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(7) . ?
C28 H28 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.397(7) . ?
C8 C9 1.364(8) . ?
C30 C31 1.483(7) . ?
C31 C36 1.386(8) . ?
C31 C32 1.383(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.377(7) . ?
C38 C39 1.377(8) . ?
C37 C42 1.386(8) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.351(7) . ?
C34 H34 0.9300 . ?
C34 C33 1.373(10) . ?
C34 C35 1.358(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.351(8) . ?
C17 H17 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.376(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.352(9) . ?
C40 C41 1.362(9) . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.390(8) . ?
C39 H39 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.392(9) . ?
C41 H41 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 O1 169.13(13) . . ?
O2 Ni1 N3 87.06(14) . . ?
O2 Ni1 N1 91.89(14) . . ?
O2 Ni1 N2 80.68(14) . . ?
O2 Ni1 N4 100.51(14) . . ?
O1 Ni1 N3 100.56(14) . . ?
O1 Ni1 N1 79.58(14) . . ?
O1 Ni1 N2 92.91(14) . . ?
O1 Ni1 N4 88.72(14) . . ?
N1 Ni1 N3 96.87(15) . . ?
N1 Ni1 N4 166.33(15) . . ?
N2 Ni1 N3 164.63(15) . . ?
N2 Ni1 N1 92.78(15) . . ?
N2 Ni1 N4 94.88(15) . . ?
N4 Ni1 N3 78.21(15) . . ?
C10 O2 Ni1 111.9(3) . . ?
C1 O1 Ni1 113.6(3) . . ?
C24 N3 Ni1 114.5(3) . . ?
C28 N3 Ni1 127.7(3) . . ?
C28 N3 C24 117.4(4) . . ?
C6 N1 Ni1 112.7(3) . . ?
C7 N1 Ni1 128.3(3) . . ?
C7 N1 C6 119.0(4) . . ?
C15 N2 Ni1 111.4(3) . . ?
C16 N2 Ni1 129.1(3) . . ?
C16 N2 C15 119.4(4) . . ?
C3 C4 I1 117.6(4) . . ?
C3 C4 C5 120.3(4) . . ?
C5 C4 I1 121.8(4) . . ?
C23 N4 Ni1 114.3(3) . . ?
C19 N4 Ni1 127.8(3) . . ?
C19 N4 C23 117.7(4) . . ?
C12 C13 I3 119.0(4) . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 I3 120.4(4) . . ?
O2 C10 C11 125.8(4) . . ?
O2 C10 C15 119.8(4) . . ?
C11 C10 C15 114.4(4) . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C10 C11 I4 117.4(4) . . ?
C10 C11 C12 123.2(5) . . ?
C12 C11 I4 119.4(3) . . ?
N3 C24 C23 116.2(4) . . ?
N3 C24 C25 123.5(4) . . ?
C25 C24 C23 120.2(4) . . ?
N1 C6 C1 114.3(4) . . ?
N1 C6 C5 122.1(4) . . ?
C5 C6 C1 123.5(4) . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
N4 C23 C24 116.6(4) . . ?
N4 C23 C22 123.0(4) . . ?
C22 C23 C24 120.3(4) . . ?
C13 C14 C18 126.4(5) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 C18 116.0(4) . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 C27 117.9(4) . . ?
C21 C22 C27 124.3(4) . . ?
C22 C21 C37 123.3(4) . . ?
C20 C21 C22 117.4(4) . . ?
C20 C21 C37 119.3(4) . . ?
O1 C1 C6 119.7(4) . . ?
O1 C1 C2 126.1(4) . . ?
C2 C1 C6 114.2(4) . . ?
N2 C15 C10 114.8(4) . . ?
N2 C15 C14 122.1(4) . . ?
C14 C15 C10 123.1(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121.0(5) . . ?
C24 C25 C30 117.4(4) . . ?
C24 C25 C26 117.6(4) . . ?
C30 C25 C26 125.0(4) . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C3 C2 I2 117.4(4) . . ?
C3 C2 C1 123.1(5) . . ?
C1 C2 I2 119.4(4) . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C9 125.8(5) . . ?
C9 C5 C6 116.8(4) . . ?
N2 C16 H16 118.9 . . ?
N2 C16 C17 122.1(5) . . ?
C17 C16 H16 118.9 . . ?
N3 C28 C29 123.0(5) . . ?
N3 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C29 C30 C25 117.4(4) . . ?
C29 C30 C31 119.7(4) . . ?
C25 C30 C31 122.9(4) . . ?
C36 C31 C30 121.7(5) . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 C36 118.4(5) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(6) . . ?
C39 C38 H38 120.1 . . ?
C38 C37 C21 121.0(5) . . ?
C38 C37 C42 118.7(5) . . ?
C42 C37 C21 120.1(5) . . ?
N1 C7 C8 122.6(5) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
N4 C19 C20 123.2(5) . . ?
N4 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.7(5) . . ?
C26 C27 H27 119.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 119.9(6) . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(6) . . ?
C41 C42 H42 119.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(5) . . ?
C27 C26 H26 119.1 . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C35 120.4(6) . . ?
C35 C36 H36 119.8 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(6) . . ?
C40 C39 H39 119.5 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 C4 C3 C2 -174.5(4) . . . . ?
I1 C4 C5 C6 175.9(3) . . . . ?
I1 C4 C5 C9 -1.3(7) . . . . ?
I3 C13 C12 C11 -177.6(4) . . . . ?
I3 C13 C14 C15 174.4(3) . . . . ?
I3 C13 C14 C18 -3.9(7) . . . . ?
Ni1 O2 C10 C11 -166.8(4) . . . . ?
Ni1 O2 C10 C15 11.4(5) . . . . ?
Ni1 O1 C1 C6 2.3(5) . . . . ?
Ni1 O1 C1 C2 -176.9(4) . . . . ?
Ni1 N3 C24 C23 3.7(5) . . . . ?
Ni1 N3 C24 C25 -176.1(3) . . . . ?
Ni1 N3 C28 C29 176.2(4) . . . . ?
Ni1 N1 C6 C1 3.0(5) . . . . ?
Ni1 N1 C6 C5 -179.2(3) . . . . ?
Ni1 N1 C7 C8 179.4(4) . . . . ?
Ni1 N2 C15 C10 -5.4(5) . . . . ?
Ni1 N2 C15 C14 174.4(3) . . . . ?
Ni1 N2 C16 C17 -177.6(4) . . . . ?
Ni1 N4 C23 C24 1.0(5) . . . . ?
Ni1 N4 C23 C22 -177.6(4) . . . . ?
Ni1 N4 C19 C20 173.9(4) . . . . ?
O2 C10 C11 I4 -0.1(6) . . . . ?
O2 C10 C11 C12 -179.6(5) . . . . ?
O2 C10 C15 N2 -4.2(6) . . . . ?
O2 C10 C15 C14 176.0(4) . . . . ?
O1 C1 C2 I2 6.8(7) . . . . ?
O1 C1 C2 C3 -176.9(5) . . . . ?
N3 C24 C23 N4 -3.2(6) . . . . ?
N3 C24 C23 C22 175.5(4) . . . . ?
N3 C24 C25 C30 -1.8(7) . . . . ?
N3 C24 C25 C26 177.6(4) . . . . ?
N1 C6 C1 O1 -3.6(6) . . . . ?
N1 C6 C1 C2 175.7(4) . . . . ?
N1 C6 C5 C4 -178.4(4) . . . . ?
N1 C6 C5 C9 -0.9(7) . . . . ?
N2 C16 C17 C18 3.3(9) . . . . ?
C4 C3 C2 I2 173.6(4) . . . . ?
C4 C3 C2 C1 -2.7(8) . . . . ?
C4 C5 C9 C8 177.8(5) . . . . ?
N4 C23 C22 C21 3.6(7) . . . . ?
N4 C23 C22 C27 -173.5(4) . . . . ?
C13 C12 C11 I4 -178.2(4) . . . . ?
C13 C12 C11 C10 1.2(8) . . . . ?
C13 C14 C15 N2 -174.3(4) . . . . ?
C13 C14 C15 C10 5.5(7) . . . . ?
C13 C14 C18 C17 176.1(5) . . . . ?
C12 C13 C14 C15 -1.8(7) . . . . ?
C12 C13 C14 C18 179.9(5) . . . . ?
C11 C10 C15 N2 174.2(4) . . . . ?
C11 C10 C15 C14 -5.6(6) . . . . ?
C24 N3 C28 C29 3.1(7) . . . . ?
C24 C23 C22 C21 -175.0(4) . . . . ?
C24 C23 C22 C27 7.9(7) . . . . ?
C24 C25 C30 C29 4.7(7) . . . . ?
C24 C25 C30 C31 -174.7(4) . . . . ?
C24 C25 C26 C27 5.7(8) . . . . ?
C6 N1 C7 C8 -0.9(7) . . . . ?
C6 C1 C2 I2 -172.4(3) . . . . ?
C6 C1 C2 C3 3.9(7) . . . . ?
C6 C5 C9 C8 0.6(7) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C3 C4 C5 C9 -175.1(5) . . . . ?
C23 N4 C19 C20 -1.1(8) . . . . ?
C23 C24 C25 C30 178.4(4) . . . . ?
C23 C24 C25 C26 -2.1(7) . . . . ?
C23 C22 C21 C20 -2.3(7) . . . . ?
C23 C22 C21 C37 175.5(4) . . . . ?
C23 C22 C27 C26 -4.4(7) . . . . ?
C14 C13 C12 C11 -1.4(8) . . . . ?
C14 C18 C17 C16 -1.3(9) . . . . ?
C22 C21 C20 C19 -0.4(8) . . . . ?
C22 C21 C37 C38 119.6(6) . . . . ?
C22 C21 C37 C42 -66.1(7) . . . . ?
C22 C27 C26 C25 -2.5(8) . . . . ?
C21 C22 C27 C26 178.6(5) . . . . ?
C21 C20 C19 N4 2.2(9) . . . . ?
C21 C37 C42 C41 -173.0(6) . . . . ?
C1 C6 C5 C4 -0.7(7) . . . . ?
C1 C6 C5 C9 176.7(4) . . . . ?
C15 N2 C16 C17 -1.3(7) . . . . ?
C15 C10 C11 I4 -178.4(3) . . . . ?
C15 C10 C11 C12 2.2(7) . . . . ?
C15 C14 C18 C17 -2.2(8) . . . . ?
C29 C30 C31 C36 -132.8(6) . . . . ?
C29 C30 C31 C32 44.5(7) . . . . ?
C25 C24 C23 N4 176.6(4) . . . . ?
C25 C24 C23 C22 -4.7(7) . . . . ?
C25 C30 C31 C36 46.6(7) . . . . ?
C25 C30 C31 C32 -136.2(5) . . . . ?
C20 C21 C37 C38 -62.6(7) . . . . ?
C20 C21 C37 C42 111.7(6) . . . . ?
C5 C4 C3 C2 -0.5(8) . . . . ?
C5 C6 C1 O1 178.5(4) . . . . ?
C5 C6 C1 C2 -2.1(7) . . . . ?
C16 N2 C15 C10 177.7(4) . . . . ?
C16 N2 C15 C14 -2.5(7) . . . . ?
C28 N3 C24 C23 177.7(4) . . . . ?
C28 N3 C24 C25 -2.1(7) . . . . ?
C28 C29 C30 C25 -3.9(7) . . . . ?
C28 C29 C30 C31 175.5(5) . . . . ?
C30 C29 C28 N3 0.0(8) . . . . ?
C30 C25 C26 C27 -174.8(5) . . . . ?
C30 C31 C36 C35 179.6(5) . . . . ?
C30 C31 C32 C33 -179.7(5) . . . . ?
C31 C36 C35 C34 -1.1(9) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C38 C37 C42 C41 1.5(9) . . . . ?
C37 C21 C20 C19 -178.4(5) . . . . ?
C37 C38 C39 C40 -2.5(9) . . . . ?
C37 C42 C41 C40 -1.8(10) . . . . ?
C7 N1 C6 C1 -176.8(4) . . . . ?
C7 N1 C6 C5 1.1(7) . . . . ?
C7 C8 C9 C5 -0.4(8) . . . . ?
C19 N4 C23 C24 176.7(4) . . . . ?
C19 N4 C23 C22 -1.9(7) . . . . ?
C27 C22 C21 C20 174.6(5) . . . . ?
C27 C22 C21 C37 -7.5(8) . . . . ?
C18 C14 C15 N2 4.1(7) . . . . ?
C18 C14 C15 C10 -176.1(4) . . . . ?
C9 C8 C7 N1 0.6(8) . . . . ?
C26 C25 C30 C29 -174.7(5) . . . . ?
C26 C25 C30 C31 5.9(8) . . . . ?
C36 C31 C32 C33 -2.4(9) . . . . ?
C39 C38 C37 C21 175.0(5) . . . . ?
C39 C38 C37 C42 0.7(8) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C32 C31 C36 C35 2.3(8) . . . . ?
C41 C40 C39 C38 2.2(10) . . . . ?
C33 C34 C35 C36 -0.1(10) . . . . ?
C35 C34 C33 C32 0.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ni12
_database_code_depnum_ccdc_archive 'CCDC 2153338'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H20 N4 Ni O4'
_chemical_formula_sum            'C28 H20 N4 Ni O4'
_chemical_formula_weight         535.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.859(3)
_cell_length_b                   10.6391(18)
_cell_length_c                   29.850(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4718.8(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.922
_cell_measurement_theta_min      3.055
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8957.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.051
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.946
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3236
_reflns_number_total             5547
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+2.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C27(H27), C7(H7), C25(H25), C11(H11), C2(H2), C22(H22), C14(H14),
 C26(H26), C3(H3), C6(H6), C16(H16), C20(H20), C4(H4A), C15(H15), C28(H28),
 C12(H12), C21(H21)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.03474(2) 0.31902(3) 0.37972(2) 0.03396(11) Uani 1 1 d . . . . .
O2 O 0.04006(12) 0.19861(17) 0.32504(6) 0.0431(5) Uani 1 1 d . . . . .
O3 O -0.00165(12) 0.42609(17) 0.43444(6) 0.0424(5) Uani 1 1 d . . . . .
N2 N -0.02187(14) 0.1604(2) 0.40857(8) 0.0393(6) Uani 1 1 d . . . . .
O4 O -0.04554(17) 0.2364(2) 0.47934(6) 0.0632(6) Uani 1 1 d . . . . .
H4 H -0.0309 0.3012 0.4664 0.095 Uiso 1 1 calc GR . . . .
O1 O -0.08418(15) 0.3108(2) 0.28494(6) 0.0585(6) Uani 1 1 d . . . . .
H1 H -0.0399 0.2765 0.2959 0.088 Uiso 1 1 calc GR . . . .
N4 N 0.11690(14) 0.4520(2) 0.34823(7) 0.0371(5) Uani 1 1 d . . . . .
N3 N -0.08326(13) 0.39858(19) 0.35474(7) 0.0331(5) Uani 1 1 d . . . . .
N1 N 0.16328(15) 0.2716(2) 0.40472(7) 0.0402(6) Uani 1 1 d . . . . .
C18 C -0.02504(17) 0.0612(3) 0.37897(10) 0.0421(7) Uani 1 1 d . . . . .
C5 C -0.19959(18) 0.5499(3) 0.37572(10) 0.0459(8) Uani 1 1 d . . . . .
C9 C -0.12152(17) 0.4805(2) 0.38538(9) 0.0360(6) Uani 1 1 d . . . . .
C24 C 0.23149(18) 0.3383(3) 0.38702(9) 0.0408(7) Uani 1 1 d . . . . .
C1 C -0.07738(19) 0.4913(2) 0.42742(9) 0.0387(7) Uani 1 1 d . . . . .
C19 C 0.0907(2) 0.5425(3) 0.32044(10) 0.0506(8) Uani 1 1 d . . . . .
H19 H 0.0293 0.5528 0.3155 0.061 Uiso 1 1 calc R . . . .
C23 C 0.20573(18) 0.4377(3) 0.35525(9) 0.0387(7) Uani 1 1 d . . . . .
C8 C -0.12131(19) 0.3865(3) 0.31515(10) 0.0429(7) Uani 1 1 d . . . . .
C27 C 0.2692(2) 0.1511(3) 0.44693(11) 0.0616(9) Uani 1 1 d . . . . .
H27 H 0.2800 0.0875 0.4676 0.074 Uiso 1 1 calc R . . . .
C7 C -0.2001(2) 0.4537(3) 0.30314(11) 0.0583(9) Uani 1 1 d . . . . .
H7 H -0.2257 0.4428 0.2750 0.070 Uiso 1 1 calc R . . . .
C25 C 0.3202(2) 0.3111(3) 0.39855(11) 0.0600(9) Uani 1 1 d . . . . .
H25 H 0.3670 0.3569 0.3859 0.072 Uiso 1 1 calc R . . . .
C11 C -0.0816(2) 0.0252(3) 0.46522(12) 0.0634(10) Uani 1 1 d . . . . .
H11 H -0.1007 0.0153 0.4947 0.076 Uiso 1 1 calc R . . . .
C2 C -0.1167(2) 0.5669(3) 0.45948(10) 0.0513(8) Uani 1 1 d . . . . .
H2 H -0.0905 0.5736 0.4877 0.062 Uiso 1 1 calc R . . . .
C22 C 0.2673(2) 0.5148(3) 0.33410(11) 0.0582(9) Uani 1 1 d . . . . .
H22 H 0.3285 0.5037 0.3393 0.070 Uiso 1 1 calc R . . . .
C17 C 0.00639(17) 0.0849(3) 0.33480(10) 0.0420(7) Uani 1 1 d . . . . .
C13 C -0.0573(2) -0.0582(3) 0.39161(13) 0.0567(9) Uani 1 1 d . . . . .
C14 C -0.0613(2) -0.1536(3) 0.35925(17) 0.0760(11) Uani 1 1 d . . . . .
H14 H -0.0826 -0.2329 0.3670 0.091 Uiso 1 1 calc R . . . .
C26 C 0.3386(2) 0.2176(4) 0.42832(12) 0.0668(10) Uani 1 1 d . . . . .
H26 H 0.3978 0.1991 0.4359 0.080 Uiso 1 1 calc R . . . .
C3 C -0.1956(2) 0.6337(3) 0.44992(13) 0.0624(10) Uani 1 1 d . . . . .
H3 H -0.2214 0.6830 0.4722 0.075 Uiso 1 1 calc R . . . .
C6 C -0.2374(2) 0.5328(3) 0.33256(12) 0.0591(9) Uani 1 1 d . . . . .
H6 H -0.2889 0.5772 0.3246 0.071 Uiso 1 1 calc R . . . .
C16 C 0.0004(2) -0.0118(3) 0.30406(12) 0.0584(9) Uani 1 1 d . . . . .
H16 H 0.0193 0.0012 0.2747 0.070 Uiso 1 1 calc R . . . .
C10 C -0.04931(18) 0.1432(3) 0.45032(10) 0.0465(8) Uani 1 1 d . . . . .
C20 C 0.1493(2) 0.6223(3) 0.29848(10) 0.0588(9) Uani 1 1 d . . . . .
H20 H 0.1279 0.6846 0.2794 0.071 Uiso 1 1 calc R . . . .
C4 C -0.2355(2) 0.6284(3) 0.40899(13) 0.0589(9) Uani 1 1 d . . . . .
H4A H -0.2863 0.6766 0.4031 0.071 Uiso 1 1 calc R . . . .
C15 C -0.0340(2) -0.1302(3) 0.31679(16) 0.0764(12) Uani 1 1 d . . . . .
H15 H -0.0381 -0.1937 0.2955 0.092 Uiso 1 1 calc R . . . .
C28 C 0.1826(2) 0.1811(3) 0.43404(10) 0.0533(8) Uani 1 1 d . . . . .
H28 H 0.1353 0.1358 0.4465 0.064 Uiso 1 1 calc R . . . .
C12 C -0.0846(2) -0.0719(3) 0.43680(14) 0.0699(11) Uani 1 1 d . . . . .
H12 H -0.1050 -0.1496 0.4469 0.084 Uiso 1 1 calc R . . . .
C21 C 0.2389(2) 0.6073(3) 0.30553(11) 0.0612(9) Uani 1 1 d . . . . .
H21 H 0.2804 0.6591 0.2912 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.0765(18) . ?
Ni1 O3 2.0635(18) . ?
Ni1 N2 2.073(2) . ?
Ni1 N4 2.092(2) . ?
Ni1 N3 2.085(2) . ?
Ni1 N1 2.112(2) . ?
O2 C17 1.342(3) . ?
O3 C1 1.338(3) . ?
N2 C18 1.377(3) . ?
N2 C10 1.324(3) . ?
O4 C10 1.318(4) . ?
O1 C8 1.329(3) . ?
N4 C19 1.329(3) . ?
N4 C23 1.345(3) . ?
N3 C9 1.385(3) . ?
N3 C8 1.316(3) . ?
N1 C24 1.345(3) . ?
N1 C28 1.333(3) . ?
C18 C17 1.421(4) . ?
C18 C13 1.409(4) . ?
C5 C9 1.405(4) . ?
C5 C6 1.417(4) . ?
C5 C4 1.403(4) . ?
C9 C1 1.421(4) . ?
C24 C23 1.471(4) . ?
C24 C25 1.393(4) . ?
C1 C2 1.380(4) . ?
C19 C20 1.381(4) . ?
C23 C22 1.381(4) . ?
C8 C7 1.418(4) . ?
C27 C26 1.369(5) . ?
C27 C28 1.380(4) . ?
C7 C6 1.337(4) . ?
C25 C26 1.362(5) . ?
C11 C10 1.416(4) . ?
C11 C12 1.338(5) . ?
C2 C3 1.400(4) . ?
C22 C21 1.369(4) . ?
C17 C16 1.381(4) . ?
C13 C14 1.403(5) . ?
C13 C12 1.417(5) . ?
C14 C15 1.353(5) . ?
C3 C4 1.359(4) . ?
C16 C15 1.411(5) . ?
C20 C21 1.358(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 N4 92.40(8) . . ?
O2 Ni1 N3 90.08(8) . . ?
O2 Ni1 N1 95.51(8) . . ?
O3 Ni1 O2 166.61(7) . . ?
O3 Ni1 N2 90.82(8) . . ?
O3 Ni1 N4 97.77(8) . . ?
O3 Ni1 N3 80.71(8) . . ?
O3 Ni1 N1 95.11(8) . . ?
N2 Ni1 O2 80.77(8) . . ?
N2 Ni1 N4 166.93(9) . . ?
N2 Ni1 N3 97.93(8) . . ?
N2 Ni1 N1 91.48(9) . . ?
N4 Ni1 N1 78.02(9) . . ?
N3 Ni1 N4 93.18(8) . . ?
N3 Ni1 N1 169.73(9) . . ?
C17 O2 Ni1 111.82(17) . . ?
C1 O3 Ni1 112.48(16) . . ?
C18 N2 Ni1 111.79(18) . . ?
C10 N2 Ni1 128.9(2) . . ?
C10 N2 C18 119.2(2) . . ?
C19 N4 Ni1 126.82(19) . . ?
C19 N4 C23 117.8(2) . . ?
C23 N4 Ni1 115.23(18) . . ?
C9 N3 Ni1 111.37(16) . . ?
C8 N3 Ni1 129.99(19) . . ?
C8 N3 C9 118.5(2) . . ?
C24 N1 Ni1 114.63(17) . . ?
C28 N1 Ni1 126.8(2) . . ?
C28 N1 C24 118.5(2) . . ?
N2 C18 C17 116.6(2) . . ?
N2 C18 C13 122.0(3) . . ?
C13 C18 C17 121.3(3) . . ?
C9 C5 C6 116.5(3) . . ?
C4 C5 C9 118.8(3) . . ?
C4 C5 C6 124.7(3) . . ?
N3 C9 C5 122.3(3) . . ?
N3 C9 C1 116.4(2) . . ?
C5 C9 C1 121.3(3) . . ?
N1 C24 C23 115.9(2) . . ?
N1 C24 C25 120.4(3) . . ?
C25 C24 C23 123.7(3) . . ?
O3 C1 C9 119.0(2) . . ?
O3 C1 C2 123.3(3) . . ?
C2 C1 C9 117.7(3) . . ?
N4 C19 C20 123.8(3) . . ?
N4 C23 C24 115.9(2) . . ?
N4 C23 C22 120.8(3) . . ?
C22 C23 C24 123.3(3) . . ?
O1 C8 C7 118.5(3) . . ?
N3 C8 O1 119.3(3) . . ?
N3 C8 C7 122.2(3) . . ?
C26 C27 C28 118.0(3) . . ?
C6 C7 C8 119.6(3) . . ?
C26 C25 C24 120.2(3) . . ?
C12 C11 C10 119.8(3) . . ?
C1 C2 C3 120.6(3) . . ?
C21 C22 C23 120.5(3) . . ?
O2 C17 C18 118.9(2) . . ?
O2 C17 C16 123.5(3) . . ?
C16 C17 C18 117.6(3) . . ?
C18 C13 C12 116.5(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C12 124.7(3) . . ?
C15 C14 C13 119.9(4) . . ?
C25 C26 C27 119.5(3) . . ?
C4 C3 C2 121.9(3) . . ?
C7 C6 C5 120.9(3) . . ?
C17 C16 C15 120.6(3) . . ?
N2 C10 C11 121.5(3) . . ?
O4 C10 N2 120.1(3) . . ?
O4 C10 C11 118.4(3) . . ?
C21 C20 C19 118.2(3) . . ?
C3 C4 C5 119.7(3) . . ?
C14 C15 C16 121.7(3) . . ?
N1 C28 C27 123.4(3) . . ?
C11 C12 C13 121.0(3) . . ?
C20 C21 C22 118.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni20
_database_code_depnum_ccdc_archive 'CCDC 2153346'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 Cl2 N4 Ni O2, 2(C H4 O)'
_chemical_formula_sum            'C30 H26 Cl2 N4 Ni O4'
_chemical_formula_weight         636.16
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   15.942(3)
_cell_length_b                   9.5116(15)
_cell_length_c                   18.694(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2834.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.826
_cell_measurement_theta_min      3.312
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         3.312
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1826
_reflns_number_total             3265
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.2218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C13(H13), C9(H9), C7(H7), C3(H3), C8(H8), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ni2 Ni 0.500000 0.62621(6) 0.750000 0.0472(2) Uani 1 2 d S T P . .
Cl1 Cl 0.17223(8) 0.90893(17) 0.55821(7) 0.1095(5) Uani 1 1 d . . . . .
O1 O 0.50681(13) 0.7704(2) 0.66962(13) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.51792(16) 0.4562(3) 0.68111(14) 0.0492(7) Uani 1 1 d . . . . .
N1 N 0.37305(17) 0.6429(3) 0.72574(15) 0.0495(7) Uani 1 1 d . . . . .
O2 O 0.6395(3) 0.9057(4) 0.6159(3) 0.155(2) Uani 1 1 d . . . . .
H2A H 0.612860 0.871598 0.649175 0.232 Uiso 1 1 calc GR . . . .
C6 C 0.3599(2) 0.7369(3) 0.67219(17) 0.0459(8) Uani 1 1 d . . . . .
C1 C 0.4332(2) 0.8022(4) 0.64302(18) 0.0502(8) Uani 1 1 d . . . . .
C10 C 0.51323(18) 0.3284(4) 0.71174(18) 0.0484(8) Uani 1 1 d . . . . .
C14 C 0.5405(2) 0.4649(4) 0.61261(19) 0.0584(9) Uani 1 1 d . . . . .
H14 H 0.542451 0.553100 0.591177 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2780(2) 0.7661(4) 0.64582(19) 0.0553(9) Uani 1 1 d . . . . .
C2 C 0.4205(3) 0.8953(4) 0.58699(19) 0.0632(10) Uani 1 1 d . . . . .
H2 H 0.466529 0.939357 0.566160 0.076 Uiso 1 1 calc R . . . .
C13 C 0.5610(2) 0.3490(5) 0.5723(2) 0.0669(11) Uani 1 1 d . . . . .
H13 H 0.577060 0.358709 0.524756 0.080 Uiso 1 1 calc R . . . .
C9 C 0.2113(2) 0.6941(4) 0.6786(2) 0.0688(11) Uani 1 1 d . . . . .
H9 H 0.156491 0.710647 0.663749 0.083 Uiso 1 1 calc R . . . .
C7 C 0.3084(2) 0.5771(4) 0.7536(2) 0.0616(10) Uani 1 1 d . . . . .
H7 H 0.317965 0.511586 0.789640 0.074 Uiso 1 1 calc R . . . .
C3 C 0.3402(3) 0.9245(5) 0.5612(2) 0.0755(12) Uani 1 1 d . . . . .
H3 H 0.333816 0.987005 0.523313 0.091 Uiso 1 1 calc R . . . .
C4 C 0.2717(3) 0.8636(5) 0.5901(2) 0.0682(11) Uani 1 1 d . . . . .
C8 C 0.2265(2) 0.6009(5) 0.7317(3) 0.0730(12) Uani 1 1 d . . . . .
H8 H 0.182379 0.553178 0.753294 0.088 Uiso 1 1 calc R . . . .
C11 C 0.5321(2) 0.2084(4) 0.6743(2) 0.0630(10) Uani 1 1 d . . . . .
H11 H 0.528014 0.120678 0.695984 0.076 Uiso 1 1 calc R . . . .
C12 C 0.5575(2) 0.2206(5) 0.6031(2) 0.0710(11) Uani 1 1 d . . . . .
H12 H 0.571824 0.140821 0.577094 0.085 Uiso 1 1 calc R . . . .
C15 C 0.7058(3) 0.8307(6) 0.6042(3) 0.1113(18) Uani 1 1 d . . . . .
H15A H 0.744542 0.883264 0.575353 0.167 Uiso 1 1 calc GR . . . .
H15B H 0.690381 0.745958 0.579646 0.167 Uiso 1 1 calc GR . . . .
H15C H 0.731819 0.807336 0.648991 0.167 Uiso 1 1 calc GR . . . .


_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
Ni2 O1 2.037(2) 4_656 ?
Ni2 O1 2.037(2) . ?
Ni2 N2 2.087(3) 4_656 ?
Ni2 N2 2.087(3) . ?
Ni2 N1 2.080(3) . ?
Ni2 N1 2.080(3) 4_656 ?
Cl1 C4 1.748(4) . ?
O1 C1 1.310(4) . ?
N2 C10 1.345(4) . ?
N2 C14 1.333(4) . ?
N1 C6 1.358(4) . ?
N1 C7 1.314(4) . ?
O2 H2A 0.8200 . ?
O2 C15 1.294(6) . ?
C6 C1 1.431(5) . ?
C6 C5 1.423(4) . ?
C1 C2 1.387(5) . ?
C10 C10 1.491(7) 4_656 ?
C10 C11 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.375(5) . ?
C5 C9 1.406(5) . ?
C5 C4 1.398(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.352(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.352(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni2 O1 95.39(14) 4_656 . ?
O1 Ni2 N2 93.40(10) 4_656 4_656 ?
O1 Ni2 N2 169.75(10) . 4_656 ?
O1 Ni2 N2 169.75(10) 4_656 . ?
O1 Ni2 N2 93.39(10) . . ?
O1 Ni2 N1 93.30(10) 4_656 . ?
O1 Ni2 N1 80.77(10) 4_656 4_656 ?
O1 Ni2 N1 93.30(10) . 4_656 ?
O1 Ni2 N1 80.77(10) . . ?
N2 Ni2 N2 78.39(15) . 4_656 ?
N1 Ni2 N2 93.32(10) 4_656 4_656 ?
N1 Ni2 N2 93.47(10) 4_656 . ?
N1 Ni2 N2 93.32(10) . . ?
N1 Ni2 N2 93.47(10) . 4_656 ?
N1 Ni2 N1 171.24(15) . 4_656 ?
C1 O1 Ni2 112.8(2) . . ?
C10 N2 Ni2 115.5(2) . . ?
C14 N2 Ni2 125.5(2) . . ?
C14 N2 C10 118.7(3) . . ?
C6 N1 Ni2 111.2(2) . . ?
C7 N1 Ni2 129.8(3) . . ?
C7 N1 C6 119.0(3) . . ?
C15 O2 H2A 109.5 . . ?
N1 C6 C1 116.1(3) . . ?
N1 C6 C5 121.7(3) . . ?
C5 C6 C1 122.2(3) . . ?
O1 C1 C6 119.1(3) . . ?
O1 C1 C2 124.4(3) . . ?
C2 C1 C6 116.5(3) . . ?
N2 C10 C10 115.08(18) . 4_656 ?
N2 C10 C11 121.5(3) . . ?
C11 C10 C10 123.4(2) . 4_656 ?
N2 C14 H14 118.6 . . ?
N2 C14 C13 122.7(4) . . ?
C13 C14 H14 118.6 . . ?
C9 C5 C6 116.6(4) . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C9 126.4(4) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C5 C9 H9 119.9 . . ?
C8 C9 C5 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
N1 C7 H7 118.6 . . ?
N1 C7 C8 122.9(4) . . ?
C8 C7 H7 118.6 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 Cl1 118.9(3) . . ?
C3 C4 Cl1 119.5(4) . . ?
C3 C4 C5 121.7(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O1 C1 C6 0.6(4) . . . . ?
Ni2 O1 C1 C2 -178.7(3) . . . . ?
Ni2 N2 C10 C10 6.4(4) . . . 4_656 ?
Ni2 N2 C10 C11 -173.3(3) . . . . ?
Ni2 N2 C14 C13 172.0(3) . . . . ?
Ni2 N1 C6 C1 1.0(3) . . . . ?
Ni2 N1 C6 C5 179.7(2) . . . . ?
Ni2 N1 C7 C8 179.5(3) . . . . ?
O1 C1 C2 C3 180.0(3) . . . . ?
N2 C10 C11 C12 0.7(5) . . . . ?
N2 C14 C13 C12 0.6(6) . . . . ?
N1 C6 C1 O1 -1.1(4) . . . . ?
N1 C6 C1 C2 178.3(3) . . . . ?
N1 C6 C5 C9 0.8(5) . . . . ?
N1 C6 C5 C4 -179.4(3) . . . . ?
N1 C7 C8 C9 1.0(6) . . . . ?
C6 N1 C7 C8 -1.2(5) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C9 C8 -0.9(5) . . . . ?
C6 C5 C4 Cl1 -177.4(3) . . . . ?
C6 C5 C4 C3 1.9(5) . . . . ?
C1 C6 C5 C9 179.4(3) . . . . ?
C1 C6 C5 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C10 N2 C14 C13 -1.5(5) . . . . ?
C10 C10 C11 C12 -179.0(4) 4_656 . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C14 N2 C10 C10 -179.5(3) . . . 4_656 ?
C14 N2 C10 C11 0.8(5) . . . . ?
C14 C13 C12 C11 0.9(6) . . . . ?
C5 C6 C1 O1 -179.8(3) . . . . ?
C5 C6 C1 C2 -0.5(5) . . . . ?
C5 C9 C8 C7 0.1(6) . . . . ?
C2 C3 C4 Cl1 177.5(3) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C9 C5 C4 Cl1 2.4(5) . . . . ?
C9 C5 C4 C3 -178.3(4) . . . . ?
C7 N1 C6 C1 -178.5(3) . . . . ?
C7 N1 C6 C5 0.3(5) . . . . ?
C4 C5 C9 C8 179.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 2153330'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Cl2 N4 Ni O2, 2(H2 O)'
_chemical_formula_sum            'C30 H22 Cl2 N4 Ni O4'
_chemical_formula_weight         632.12
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   15.8939(8)
_cell_length_b                   9.8509(4)
_cell_length_c                   18.1551(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2842.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.269
_cell_measurement_theta_min      3.310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9032.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42013
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1767
_reflns_number_total             3272
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+3.2511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C14(H14), C13(H13), C12(H12), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.36401(6) 0.250000 0.0370(2) Uani 1 2 d S T P . .
Cl1 Cl 0.16715(12) 0.1151(2) 0.04934(10) 0.1354(8) Uani 1 1 d . . . . .
O1 O 0.50570(17) 0.2268(2) 0.16619(14) 0.0459(6) Uani 1 1 d . . . . .
N1 N 0.3727(2) 0.3514(3) 0.22526(18) 0.0450(8) Uani 1 1 d . . . . .
N2 N 0.52072(18) 0.5284(3) 0.17866(16) 0.0399(8) Uani 1 1 d . . . . .
C1 C 0.3085(3) 0.4170(5) 0.2552(3) 0.0629(12) Uani 1 1 d . . . . .
H1 H 0.319030 0.476463 0.293893 0.076 Uiso 1 1 calc R . . . .
C2 C 0.2264(3) 0.4008(6) 0.2315(3) 0.0809(17) Uani 1 1 d . . . . .
H2 H 0.183052 0.449262 0.253603 0.097 Uiso 1 1 calc R . . . .
C3 C 0.2100(3) 0.3147(6) 0.1763(3) 0.0783(16) Uani 1 1 d . . . . .
H3 H 0.154829 0.302692 0.160586 0.094 Uiso 1 1 calc R . . . .
C4 C 0.2752(3) 0.2421(5) 0.1417(2) 0.0575(12) Uani 1 1 d . . . . .
C5 C 0.3582(2) 0.2652(4) 0.1691(2) 0.0442(10) Uani 1 1 d . . . . .
C6 C 0.4312(3) 0.1996(4) 0.1383(2) 0.0447(10) Uani 1 1 d . . . . .
C7 C 0.4171(3) 0.1103(4) 0.0813(2) 0.0596(12) Uani 1 1 d . . . . .
H7 H 0.462347 0.064988 0.060039 0.072 Uiso 1 1 calc R . . . .
C8 C 0.3347(4) 0.0866(5) 0.0546(2) 0.0748(16) Uani 1 1 d . . . . .
H8 H 0.326560 0.026107 0.015941 0.090 Uiso 1 1 calc R . . . .
C9 C 0.2678(4) 0.1506(6) 0.0845(3) 0.0765(15) Uani 1 1 d . . . . .
C14 C 0.5454(3) 0.5277(4) 0.1088(2) 0.0539(11) Uani 1 1 d . . . . .
H14 H 0.549638 0.444615 0.084703 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5652(3) 0.6441(5) 0.0699(3) 0.0671(13) Uani 1 1 d . . . . .
H13 H 0.583997 0.638672 0.021507 0.081 Uiso 1 1 calc R . . . .
C12 C 0.5568(3) 0.7664(5) 0.1034(2) 0.0615(13) Uani 1 1 d . . . . .
H12 H 0.570062 0.845386 0.077850 0.074 Uiso 1 1 calc R . . . .
C11 C 0.5282(2) 0.7744(4) 0.1762(2) 0.0451(10) Uani 1 1 d . . . . .
C10 C 0.5130(2) 0.6504(4) 0.2119(2) 0.0398(9) Uani 1 1 d . . . . .
C15 C 0.5141(3) 0.8977(4) 0.2154(2) 0.0510(11) Uani 1 1 d . . . . .
H15 H 0.524908 0.980045 0.192178 0.061 Uiso 1 1 calc R . . . .
O2 O 0.3478(3) 0.1194(5) 0.3906(3) 0.162(2) Uani 1 1 d . . . . .
H2A H 0.310216 0.179381 0.397507 0.243 Uiso 1 1 d R . . . .
H2B H 0.396246 0.155381 0.394697 0.243 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.037(2) 4_655 ?
Ni1 O1 2.037(2) . ?
Ni1 N1 2.077(3) 4_655 ?
Ni1 N1 2.077(3) . ?
Ni1 N2 2.100(3) . ?
Ni1 N2 2.100(3) 4_655 ?
Cl1 C9 1.757(5) . ?
O1 C6 1.316(4) . ?
N1 C1 1.325(5) . ?
N1 C5 1.347(5) . ?
N2 C14 1.329(5) . ?
N2 C10 1.350(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.338(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(7) . ?
C4 C5 1.427(5) . ?
C4 C9 1.380(7) . ?
C5 C6 1.440(5) . ?
C6 C7 1.377(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.416(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.350(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.356(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.400(5) . ?
C11 C10 1.403(5) . ?
C11 C15 1.425(5) . ?
C10 C10 1.445(7) 4_655 ?
C15 C15 1.335(8) 4_655 ?
C15 H15 0.9300 . ?
O2 H2A 0.8494 . ?
O2 H2B 0.8509 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 96.87(14) 4_655 . ?
O1 Ni1 N1 94.50(12) . 4_655 ?
O1 Ni1 N1 80.91(12) . . ?
O1 Ni1 N1 80.90(12) 4_655 4_655 ?
O1 Ni1 N1 94.50(12) 4_655 . ?
O1 Ni1 N2 168.35(11) 4_655 . ?
O1 Ni1 N2 168.35(11) . 4_655 ?
O1 Ni1 N2 92.53(11) 4_655 4_655 ?
O1 Ni1 N2 92.53(11) . . ?
N1 Ni1 N1 173.12(18) 4_655 . ?
N1 Ni1 N2 93.77(12) 4_655 4_655 ?
N1 Ni1 N2 93.77(12) . . ?
N1 Ni1 N2 91.54(12) . 4_655 ?
N1 Ni1 N2 91.54(12) 4_655 . ?
N2 Ni1 N2 79.06(16) . 4_655 ?
C6 O1 Ni1 112.5(2) . . ?
C1 N1 Ni1 129.2(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Ni1 111.6(3) . . ?
C14 N2 Ni1 129.2(3) . . ?
C14 N2 C10 117.3(3) . . ?
C10 N2 Ni1 113.4(2) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 116.3(4) . . ?
C9 C4 C3 127.2(5) . . ?
C9 C4 C5 116.4(5) . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 122.5(4) . . ?
O1 C6 C5 119.0(3) . . ?
O1 C6 C7 124.4(4) . . ?
C7 C6 C5 116.6(4) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 Cl1 118.8(5) . . ?
C8 C9 Cl1 118.6(4) . . ?
C8 C9 C4 122.7(5) . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C13 123.4(4) . . ?
C13 C14 H14 118.3 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C12 C11 C10 116.3(4) . . ?
C12 C11 C15 124.7(4) . . ?
C10 C11 C15 119.0(3) . . ?
N2 C10 C11 123.6(3) . . ?
N2 C10 C10 117.00(19) . 4_655 ?
C11 C10 C10 119.4(2) . 4_655 ?
C11 C15 H15 119.2 . . ?
C15 C15 C11 121.5(2) 4_655 . ?
C15 C15 H15 119.2 4_655 . ?
H2A O2 H2B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C6 C5 -0.7(4) . . . . ?
Ni1 O1 C6 C7 -179.9(3) . . . . ?
Ni1 N1 C1 C2 178.1(4) . . . . ?
Ni1 N1 C5 C4 -179.0(3) . . . . ?
Ni1 N1 C5 C6 0.5(4) . . . . ?
Ni1 N2 C14 C13 -173.0(3) . . . . ?
Ni1 N2 C10 C11 176.6(3) . . . . ?
Ni1 N2 C10 C10 -3.8(5) . . . 4_655 ?
O1 C6 C7 C8 179.9(4) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
N1 C5 C6 O1 0.1(5) . . . . ?
N1 C5 C6 C7 179.4(3) . . . . ?
N2 C14 C13 C12 -2.1(7) . . . . ?
C1 N1 C5 C4 -0.7(6) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 C9 -180.0(5) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 -179.0(4) . . . . ?
C3 C4 C9 Cl1 -0.8(7) . . . . ?
C3 C4 C9 C8 179.5(5) . . . . ?
C4 C5 C6 O1 179.5(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 N1 C1 C2 0.2(7) . . . . ?
C5 C4 C9 Cl1 178.8(3) . . . . ?
C5 C4 C9 C8 -0.8(7) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 Cl1 -179.3(3) . . . . ?
C7 C8 C9 C4 0.3(8) . . . . ?
C9 C4 C5 N1 -179.3(4) . . . . ?
C9 C4 C5 C6 1.3(6) . . . . ?
C14 N2 C10 C11 1.0(5) . . . . ?
C14 N2 C10 C10 -179.3(4) . . . 4_655 ?
C14 C13 C12 C11 -0.2(7) . . . . ?
C13 C12 C11 C10 2.6(7) . . . . ?
C13 C12 C11 C15 -177.5(4) . . . . ?
C12 C11 C10 N2 -3.1(6) . . . . ?
C12 C11 C10 C10 177.2(4) . . . 4_655 ?
C12 C11 C15 C15 179.2(5) . . . 4_655 ?
C10 N2 C14 C13 1.7(6) . . . . ?
C10 C11 C15 C15 -0.9(7) . . . 4_655 ?
C15 C11 C10 N2 176.9(4) . . . . ?
C15 C11 C10 C10 -2.7(6) . . . 4_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni16
_database_code_depnum_ccdc_archive 'CCDC 2153342'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C30 H16 Cl4 N4 Ni O2), 6(C H4 O)'
_chemical_formula_sum            'C126 H88 Cl16 N16 Ni4 O14'
_chemical_formula_weight         2852.16
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6484(8)
_cell_length_b                   20.5153(15)
_cell_length_c                   23.4843(17)
_cell_angle_alpha                98.674(3)
_cell_angle_beta                 92.536(2)
_cell_angle_gamma                95.017(2)
_cell_volume                     5990.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16164
_reflns_number_total             24472
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         24472
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+2.4281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C125
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C79(H79), C68(H68), C76(H76), C77(H77), C67(H67), C78(H78),
 C72(H72), C63(H63), C80(H80), C87(H87), C81(H81), C86(H86), C89(H89), C88(H88),
  C90(H90), C18(H18), C16(H16), C27(H27), C30(H30), C7(H7), C28(H28), C12(H12),
 C8(H8), C19(H19), C17(H17), C21(H21), C20(H20), C26(H26), C9(H9), C3(H3),
 C29(H29), C46(H46), C49(H49), C53(H53), C48(H48), C33(H33), C47(H47), C42(H42),
  C38(H38), C37(H37), C39(H39), C50(H50), C58(H58), C51(H51), C60(H60),
 C59(H59), C54(H54), C106(H106), C108(H108), C107(H107), C98(H98), C97(H97),
 C99(H99), C102(H102), C118(H118), C93(H93), C117(H117), C116(H116), C111(H111),
  C109(H109), C119(H119), C110(H110), C120(H120)
4.b Idealised Me refined as rotating group:
 C123(H12A,H12B,H12C), C124(H12E,H12F,H12G), C121(H12H,H12I,H12J), C126(H12K,
 H12L,H12M), C125(H12N,H12O,H12P), C122(H12Q,H12R,H12S)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12D), O9(H9A), O14(H14), O13(H13), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ni3 Ni 0.28447(4) 0.38944(3) 0.25196(2) 0.03272(13) Uani 1 1 d . . . . .
Cl9 Cl -0.15577(9) 0.55960(6) 0.22337(5) 0.0429(3) Uani 1 1 d . . . . .
Cl10 Cl -0.09735(9) 0.32195(6) 0.28517(5) 0.0408(3) Uani 1 1 d . . . . .
Cl12 Cl 0.60987(10) 0.48413(7) 0.16399(6) 0.0544(3) Uani 1 1 d . . . . .
Cl11 Cl 0.41793(10) 0.34829(9) -0.03244(6) 0.0658(4) Uani 1 1 d . . . . .
O5 O 0.1314(2) 0.35946(14) 0.26810(12) 0.0341(6) Uani 1 1 d . . . . .
O6 O 0.4243(2) 0.42375(15) 0.22010(13) 0.0379(7) Uani 1 1 d . . . . .
N9 N 0.2126(3) 0.47169(17) 0.23463(15) 0.0323(8) Uani 1 1 d . . . . .
N11 N 0.3272(3) 0.4295(2) 0.33850(16) 0.0390(9) Uani 1 1 d . . . . .
N12 N 0.3427(3) 0.3080(2) 0.2818(2) 0.0464(10) Uani 1 1 d . . . . .
N10 N 0.2588(3) 0.34512(18) 0.16662(16) 0.0373(8) Uani 1 1 d . . . . .
C62 C -0.0428(3) 0.3946(2) 0.26339(17) 0.0317(9) Uani 1 1 d . . . . .
C64 C -0.0708(3) 0.4998(2) 0.23554(17) 0.0345(9) Uani 1 1 d . . . . .
C61 C 0.0666(3) 0.4023(2) 0.25814(17) 0.0302(9) Uani 1 1 d . . . . .
C69 C 0.0885(4) 0.5719(2) 0.21351(18) 0.0368(10) Uani 1 1 d . . . . .
H69 H 0.047070 0.606585 0.206247 0.044 Uiso 1 1 calc R . . . .
C65 C 0.0390(3) 0.5136(2) 0.22951(17) 0.0330(9) Uani 1 1 d . . . . .
C79 C 0.3185(4) 0.4904(3) 0.3665(2) 0.0507(13) Uani 1 1 d . . . . .
H79 H 0.294727 0.522604 0.345026 0.061 Uiso 1 1 calc R . . . .
C68 C 0.1957(4) 0.5786(2) 0.20847(19) 0.0383(10) Uani 1 1 d . . . . .
H68 H 0.229192 0.617897 0.197851 0.046 Uiso 1 1 calc R . . . .
C76 C 0.1776(4) 0.3050(2) 0.1412(2) 0.0424(11) Uani 1 1 d . . . . .
H76 H 0.122908 0.290740 0.164267 0.051 Uiso 1 1 calc R . . . .
C70 C 0.4233(3) 0.4091(2) 0.16426(19) 0.0368(10) Uani 1 1 d . . . . .
C71 C 0.5015(3) 0.4328(2) 0.1304(2) 0.0402(10) Uani 1 1 d . . . . .
C66 C 0.1055(3) 0.4643(2) 0.24050(17) 0.0324(9) Uani 1 1 d . . . . .
C77 C 0.1682(4) 0.2824(3) 0.0815(2) 0.0475(12) Uani 1 1 d . . . . .
H77 H 0.108333 0.253501 0.064820 0.057 Uiso 1 1 calc R . . . .
C67 C 0.2563(3) 0.5272(2) 0.21903(18) 0.0354(10) Uani 1 1 d . . . . .
H67 H 0.330870 0.532118 0.214925 0.042 Uiso 1 1 calc R . . . .
C74 C 0.3331(3) 0.3463(2) 0.0726(2) 0.0403(10) Uani 1 1 d . . . . .
C78 C 0.2457(4) 0.3022(2) 0.0477(2) 0.0444(11) Uani 1 1 d . . . . .
H78 H 0.240884 0.286359 0.007414 0.053 Uiso 1 1 calc R . . . .
C75 C 0.3370(3) 0.3661(2) 0.1326(2) 0.0377(10) Uani 1 1 d . . . . .
C73 C 0.4167(3) 0.3718(3) 0.0421(2) 0.0431(11) Uani 1 1 d . . . . .
C72 C 0.4976(4) 0.4144(3) 0.0709(2) 0.0463(12) Uani 1 1 d . . . . .
H72 H 0.552601 0.431802 0.049683 0.056 Uiso 1 1 calc R . . . .
C63 C -0.1114(3) 0.4420(2) 0.25157(17) 0.0352(10) Uani 1 1 d . . . . .
H63 H -0.185777 0.433620 0.254754 0.042 Uiso 1 1 calc R . . . .
C80 C 0.3426(5) 0.5093(3) 0.4257(2) 0.0644(17) Uani 1 1 d . . . . .
H80 H 0.335361 0.553359 0.443557 0.077 Uiso 1 1 calc R . . . .
C87 C 0.4184(5) 0.3475(5) 0.4592(3) 0.090(3) Uani 1 1 d . . . . .
H87 H 0.434052 0.356528 0.499731 0.108 Uiso 1 1 calc R . . . .
C81 C 0.3760(5) 0.4647(4) 0.4573(3) 0.072(2) Uani 1 1 d . . . . .
H81 H 0.392441 0.477086 0.497560 0.086 Uiso 1 1 calc R . . . .
C86 C 0.4274(5) 0.2869(5) 0.4319(4) 0.093(3) Uani 1 1 d . . . . .
H86 H 0.449395 0.254055 0.453103 0.111 Uiso 1 1 calc R . . . .
C82 C 0.3865(4) 0.3997(4) 0.4307(3) 0.0652(18) Uani 1 1 d . . . . .
C84 C 0.3700(4) 0.3193(3) 0.3396(3) 0.0525(14) Uani 1 1 d . . . . .
C89 C 0.3831(4) 0.1960(3) 0.2813(4) 0.0750(19) Uani 1 1 d . U . . .
H89 H 0.387803 0.153128 0.260223 0.090 Uiso 1 1 calc R . . . .
C83 C 0.3616(3) 0.3844(3) 0.3701(2) 0.0471(12) Uani 1 1 d . . . . .
C88 C 0.4088(5) 0.2089(4) 0.3391(4) 0.082(2) Uani 1 1 d . U . . .
H88 H 0.430632 0.174297 0.358211 0.098 Uiso 1 1 calc R . . . .
C85 C 0.4040(4) 0.2701(3) 0.3702(3) 0.0686(18) Uani 1 1 d . U . . .
C90 C 0.3489(4) 0.2482(3) 0.2529(3) 0.0620(16) Uani 1 1 d . . . . .
H90 H 0.330330 0.239624 0.212615 0.074 Uiso 1 1 calc R . . . .
Ni1 Ni 0.19652(4) 0.25800(3) 0.57768(2) 0.03321(13) Uani 1 1 d . . . . .
Cl4 Cl 0.53694(9) 0.35354(6) 0.81914(5) 0.0438(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59379(9) 0.31560(7) 0.59110(5) 0.0532(3) Uani 1 1 d . . . . .
Cl1 Cl -0.17935(9) 0.17537(9) 0.60999(6) 0.0620(4) Uani 1 1 d . . . . .
Cl2 Cl -0.02144(14) -0.06148(7) 0.58000(7) 0.0750(5) Uani 1 1 d . . . . .
O1 O 0.0390(2) 0.22764(16) 0.58609(13) 0.0401(7) Uani 1 1 d . . . . .
N4 N 0.1692(3) 0.25527(17) 0.48914(15) 0.0328(8) Uani 1 1 d . . . . .
O2 O 0.3573(2) 0.28039(16) 0.57947(12) 0.0390(7) Uani 1 1 d . . . . .
N1 N 0.2061(3) 0.15709(18) 0.57144(15) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.2285(3) 0.27404(18) 0.66629(16) 0.0358(8) Uani 1 1 d . . . . .
N3 N 0.1671(3) 0.35587(18) 0.57534(15) 0.0367(8) Uani 1 1 d . . . . .
C18 C 0.3010(4) 0.3037(2) 0.78175(19) 0.0384(10) Uani 1 1 d . . . . .
H18 H 0.324338 0.314049 0.821362 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3343(3) 0.2939(2) 0.68032(18) 0.0324(9) Uani 1 1 d . . . . .
C16 C 0.1629(3) 0.2686(2) 0.70780(19) 0.0376(10) Uani 1 1 d . . . . .
H16 H 0.090075 0.254504 0.697685 0.045 Uiso 1 1 calc R . . . .
C24 C 0.1432(3) 0.3137(2) 0.47462(18) 0.0342(9) Uani 1 1 d . . . . .
C6 C 0.1103(3) 0.1234(2) 0.57605(18) 0.0375(10) Uani 1 1 d . . . . .
C27 C 0.1021(3) 0.4395(2) 0.45048(19) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.088592 0.481936 0.442071 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3741(3) 0.3101(2) 0.73874(18) 0.0345(9) Uani 1 1 d . . . . .
C10 C 0.3990(3) 0.2959(2) 0.63131(18) 0.0342(9) Uani 1 1 d . . . . .
C1 C 0.0234(3) 0.1635(2) 0.58499(18) 0.0373(10) Uani 1 1 d . . . . .
C30 C 0.1697(3) 0.2043(2) 0.44664(19) 0.0391(10) Uani 1 1 d . . . . .
H30 H 0.188224 0.163108 0.455916 0.047 Uiso 1 1 calc R . . . .
C11 C 0.5066(3) 0.3154(2) 0.64679(19) 0.0358(10) Uani 1 1 d . . . . .
C22 C 0.1271(4) 0.4314(2) 0.5090(2) 0.0402(10) Uani 1 1 d . . . . .
C2 C -0.0728(4) 0.1292(3) 0.59360(19) 0.0485(13) Uani 1 1 d . . . . .
C13 C 0.4834(4) 0.3310(2) 0.74873(18) 0.0373(10) Uani 1 1 d . . . . .
C7 C 0.2915(4) 0.1245(2) 0.5654(2) 0.0432(11) Uani 1 1 d . . . . .
H7 H 0.358226 0.148599 0.562666 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1186(3) 0.2678(2) 0.37411(19) 0.0398(10) Uani 1 1 d . . . . .
H28 H 0.100926 0.271580 0.335075 0.048 Uiso 1 1 calc R . . . .
C12 C 0.5476(4) 0.3326(2) 0.70334(19) 0.0389(10) Uani 1 1 d . . . . .
H12 H 0.621366 0.345864 0.710765 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2871(4) 0.0554(2) 0.5629(2) 0.0496(12) Uani 1 1 d . . . . .
H8 H 0.349897 0.033287 0.558771 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1712(4) 0.4064(2) 0.6185(2) 0.0462(12) Uani 1 1 d . . . . .
H19 H 0.185186 0.398241 0.656781 0.055 Uiso 1 1 calc R . . . .
C17 C 0.1971(4) 0.2828(2) 0.7665(2) 0.0407(10) Uani 1 1 d . . . . .
H17 H 0.147994 0.277939 0.795315 0.049 Uiso 1 1 calc R . . . .
C21 C 0.1334(4) 0.4838(2) 0.5554(2) 0.0448(11) Uani 1 1 d . . . . .
H21 H 0.122164 0.527371 0.549000 0.054 Uiso 1 1 calc R . . . .
C23 C 0.1455(3) 0.3684(2) 0.52087(18) 0.0345(9) Uani 1 1 d . . . . .
C5 C 0.0995(4) 0.0536(2) 0.57399(19) 0.0441(11) Uani 1 1 d . . . . .
C20 C 0.1558(4) 0.4711(3) 0.6099(2) 0.0520(13) Uani 1 1 d . . . . .
H20 H 0.161024 0.505931 0.641738 0.062 Uiso 1 1 calc R . . . .
C26 C 0.0974(4) 0.3878(2) 0.40714(19) 0.0416(11) Uani 1 1 d . . . . .
H26 H 0.079769 0.394504 0.368833 0.050 Uiso 1 1 calc R . . . .
C25 C 0.1187(3) 0.3231(2) 0.41785(19) 0.0367(10) Uani 1 1 d . . . . .
C4 C -0.0027(4) 0.0238(3) 0.5809(2) 0.0498(13) Uani 1 1 d . . . . .
C9 C 0.1913(5) 0.0206(3) 0.5665(2) 0.0527(13) Uani 1 1 d . . . . .
H9 H 0.186882 -0.026183 0.563990 0.063 Uiso 1 1 calc R . . . .
C3 C -0.0865(4) 0.0606(3) 0.5907(2) 0.0543(15) Uani 1 1 d . . . . .
H3 H -0.154618 0.039408 0.595510 0.065 Uiso 1 1 calc R . . . .
C29 C 0.1440(3) 0.2091(2) 0.38843(19) 0.0381(10) Uani 1 1 d . . . . .
H29 H 0.144368 0.171475 0.359406 0.046 Uiso 1 1 calc R . . . .
Ni2 Ni 0.71428(4) 0.09915(3) 0.25883(2) 0.03370(13) Uani 1 1 d . . . . .
Cl8 Cl 1.15180(9) -0.07818(6) 0.26469(5) 0.0419(3) Uani 1 1 d . . . . .
Cl7 Cl 1.09732(9) 0.17112(6) 0.23014(5) 0.0416(3) Uani 1 1 d . . . . .
Cl6 Cl 0.37417(9) 0.00392(7) 0.33456(6) 0.0504(3) Uani 1 1 d . . . . .
Cl5 Cl 0.56704(10) 0.11401(9) 0.53945(6) 0.0649(4) Uani 1 1 d . . . . .
O4 O 0.8676(2) 0.13135(14) 0.24509(12) 0.0346(7) Uani 1 1 d . . . . .
O3 O 0.5720(2) 0.06111(15) 0.28560(13) 0.0384(7) Uani 1 1 d . . . . .
N8 N 0.6593(3) 0.18847(19) 0.24542(17) 0.0405(9) Uani 1 1 d . . . . .
N6 N 0.7850(3) 0.01346(18) 0.26517(15) 0.0341(8) Uani 1 1 d . . . . .
N7 N 0.6689(3) 0.0759(2) 0.17090(16) 0.0410(9) Uani 1 1 d . . . . .
C43 C 1.0680(3) -0.0158(2) 0.25973(18) 0.0355(9) Uani 1 1 d . . . . .
C41 C 1.0417(3) 0.0948(2) 0.24428(17) 0.0333(9) Uani 1 1 d . . . . .
N5 N 0.7401(3) 0.12971(19) 0.34672(16) 0.0389(9) Uani 1 1 d . . . . .
C40 C 0.9323(3) 0.0865(2) 0.24986(17) 0.0323(9) Uani 1 1 d . . . . .
C44 C 0.9578(3) -0.0299(2) 0.26555(17) 0.0333(9) Uani 1 1 d . . . . .
C46 C 0.7415(4) -0.0443(2) 0.27518(18) 0.0371(10) Uani 1 1 d . . . . .
H46 H 0.666871 -0.049563 0.278927 0.044 Uiso 1 1 calc R . . . .
C32 C 0.4844(3) 0.0493(2) 0.3722(2) 0.0389(10) Uani 1 1 d . . . . .
C49 C 0.6715(4) 0.0208(3) 0.1348(2) 0.0529(13) Uani 1 1 d . . . . .
H49 H 0.692266 -0.017106 0.149640 0.063 Uiso 1 1 calc R . . . .
C53 C 0.5814(4) 0.1897(3) 0.0711(3) 0.0633(17) Uani 1 1 d . . . . .
H53 H 0.566426 0.190585 0.031208 0.076 Uiso 1 1 calc R . . . .
C48 C 0.9066(4) -0.0909(2) 0.27594(18) 0.0368(10) Uani 1 1 d . . . . .
H48 H 0.947407 -0.126859 0.279712 0.044 Uiso 1 1 calc R . . . .
C33 C 0.4838(4) 0.0632(3) 0.4325(2) 0.0435(11) Uani 1 1 d . . . . .
H33 H 0.424579 0.046755 0.451367 0.052 Uiso 1 1 calc R . . . .
C47 C 0.7999(4) -0.0983(2) 0.28055(19) 0.0392(10) Uani 1 1 d . . . . .
H47 H 0.765489 -0.139266 0.287284 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5686(3) 0.0713(2) 0.34167(19) 0.0376(10) Uani 1 1 d . . . . .
C42 C 1.1091(3) 0.0451(2) 0.24953(17) 0.0349(9) Uani 1 1 d . . . . .
H42 H 1.183334 0.053710 0.246018 0.042 Uiso 1 1 calc R . . . .
C45 C 0.8922(3) 0.0217(2) 0.25985(17) 0.0326(9) Uani 1 1 d . . . . .
C34 C 0.5674(4) 0.1000(3) 0.4645(2) 0.0468(12) Uani 1 1 d . . . . .
C56 C 0.6321(3) 0.1894(2) 0.1897(2) 0.0422(11) Uani 1 1 d . . . . .
C36 C 0.6563(3) 0.1094(2) 0.37689(19) 0.0365(10) Uani 1 1 d . . . . .
C38 C 0.8287(4) 0.1837(3) 0.4354(2) 0.0552(14) Uani 1 1 d . . . . .
H38 H 0.889798 0.209214 0.454628 0.066 Uiso 1 1 calc R . . . .
C37 C 0.8231(4) 0.1655(2) 0.3752(2) 0.0456(12) Uani 1 1 d . . . . .
H37 H 0.881224 0.179370 0.354238 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6562(4) 0.1249(3) 0.4369(2) 0.0430(11) Uani 1 1 d . . . . .
C39 C 0.7461(4) 0.1647(3) 0.4658(2) 0.0537(14) Uani 1 1 d . . . . .
H39 H 0.748245 0.177873 0.506433 0.064 Uiso 1 1 calc R . . . .
C50 C 0.6449(4) 0.0147(3) 0.0749(2) 0.0654(17) Uani 1 1 d . . . . .
H50 H 0.647169 -0.026200 0.050092 0.078 Uiso 1 1 calc R . . . .
C58 C 0.6547(4) 0.2429(2) 0.2836(2) 0.0455(11) Uani 1 1 d . . . . .
H58 H 0.672841 0.241614 0.323023 0.055 Uiso 1 1 calc R . . . .
C51 C 0.6156(4) 0.0702(3) 0.0536(2) 0.0630(16) Uani 1 1 d . . . . .
H51 H 0.598943 0.067798 0.013454 0.076 Uiso 1 1 calc R . . . .
C55 C 0.6003(4) 0.2476(3) 0.1698(2) 0.0512(13) Uani 1 1 d . . . . .
C57 C 0.6366(3) 0.1303(3) 0.1493(2) 0.0467(12) Uani 1 1 d . . . . .
C60 C 0.5981(4) 0.3037(3) 0.2117(3) 0.0553(14) Uani 1 1 d . . . . .
H60 H 0.577954 0.343687 0.200610 0.066 Uiso 1 1 calc R . . . .
C59 C 0.6245(4) 0.3015(3) 0.2682(3) 0.0539(13) Uani 1 1 d . . . . .
H59 H 0.622298 0.339503 0.296638 0.065 Uiso 1 1 calc R . . . .
C52 C 0.6102(4) 0.1293(3) 0.0904(2) 0.0519(13) Uani 1 1 d . . . . .
C54 C 0.5762(4) 0.2450(3) 0.1105(3) 0.0645(16) Uani 1 1 d . . . . .
H54 H 0.555178 0.283708 0.097310 0.077 Uiso 1 1 calc R . . . .
Ni4 Ni 0.18767(4) 0.74777(3) 0.06109(2) 0.03275(13) Uani 1 1 d . . . . .
Cl15 Cl 0.52493(9) 0.84458(6) 0.30353(5) 0.0415(3) Uani 1 1 d . . . . .
Cl14 Cl -0.17779(9) 0.63406(7) 0.08354(6) 0.0522(3) Uani 1 1 d . . . . .
Cl13 Cl 0.04048(11) 0.42093(6) 0.08150(6) 0.0533(3) Uani 1 1 d . . . . .
Cl16 Cl 0.57662(10) 0.83497(7) 0.07616(5) 0.0548(3) Uani 1 1 d . . . . .
O7 O 0.0349(2) 0.70542(15) 0.06742(13) 0.0364(7) Uani 1 1 d . . . . .
O8 O 0.3461(2) 0.78149(16) 0.06292(12) 0.0385(7) Uani 1 1 d . . . . .
N13 N 0.2166(3) 0.64962(18) 0.05485(15) 0.0332(8) Uani 1 1 d . . . . .
N16 N 0.1613(3) 0.74815(19) -0.02670(15) 0.0350(8) Uani 1 1 d . . . . .
N14 N 0.2210(3) 0.76100(17) 0.14892(15) 0.0325(8) Uani 1 1 d . . . . .
C106 C 0.1581(3) 0.7487(2) 0.18981(19) 0.0357(10) Uani 1 1 d . . . . .
H106 H 0.086427 0.731817 0.179217 0.043 Uiso 1 1 calc R . . . .
N15 N 0.1481(3) 0.84444(19) 0.06228(15) 0.0358(8) Uani 1 1 d . . . . .
C91 C 0.0325(3) 0.6421(2) 0.06924(17) 0.0321(9) Uani 1 1 d . . . . .
C92 C -0.0571(3) 0.6010(2) 0.07727(18) 0.0370(10) Uani 1 1 d . . . . .
C108 C 0.2940(3) 0.7851(2) 0.26413(19) 0.0365(10) Uani 1 1 d . . . . .
H108 H 0.317742 0.793303 0.303724 0.044 Uiso 1 1 calc R . . . .
C104 C 0.3647(3) 0.7995(2) 0.22160(19) 0.0340(9) Uani 1 1 d . . . . .
C105 C 0.3242(3) 0.7857(2) 0.16343(18) 0.0326(9) Uani 1 1 d . . . . .
C94 C 0.0378(4) 0.5045(2) 0.07478(18) 0.0371(10) Uani 1 1 d . . . . .
C114 C 0.1377(3) 0.8076(2) -0.03922(18) 0.0358(10) Uani 1 1 d . . . . .
C96 C 0.1283(3) 0.6093(2) 0.06283(17) 0.0329(9) Uani 1 1 d . . . . .
C107 C 0.1919(3) 0.7595(2) 0.24845(18) 0.0371(10) Uani 1 1 d . . . . .
H107 H 0.144537 0.749205 0.276773 0.045 Uiso 1 1 calc R . . . .
C98 C 0.3203(4) 0.5578(2) 0.0525(2) 0.0437(11) Uani 1 1 d . . . . .
H98 H 0.388373 0.541736 0.049539 0.052 Uiso 1 1 calc R . . . .
C95 C 0.1332(3) 0.5411(2) 0.06519(18) 0.0360(10) Uani 1 1 d . . . . .
C97 C 0.3089(3) 0.6246(2) 0.05004(19) 0.0395(10) Uani 1 1 d . . . . .
H97 H 0.369880 0.652987 0.044694 0.047 Uiso 1 1 calc R . . . .
C103 C 0.4722(3) 0.8250(2) 0.23271(19) 0.0369(10) Uani 1 1 d . . . . .
C100 C 0.3875(3) 0.7958(2) 0.11503(18) 0.0358(10) Uani 1 1 d . . . . .
C99 C 0.2338(4) 0.5160(2) 0.05921(19) 0.0426(11) Uani 1 1 d . . . . .
H99 H 0.240744 0.470424 0.059876 0.051 Uiso 1 1 calc R . . . .
C102 C 0.5350(3) 0.8338(2) 0.18746(19) 0.0392(10) Uani 1 1 d . . . . .
H102 H 0.607934 0.849377 0.195121 0.047 Uiso 1 1 calc R . . . .
C118 C 0.1221(4) 0.7669(3) -0.1409(2) 0.0462(12) Uani 1 1 d . . . . .
H118 H 0.108902 0.772843 -0.179861 0.055 Uiso 1 1 calc R . . . .
C112 C 0.1163(4) 0.9239(2) -0.0022(2) 0.0422(11) Uani 1 1 d . . . . .
C93 C -0.0540(4) 0.5331(2) 0.08049(18) 0.0394(11) Uani 1 1 d . . . . .
H93 H -0.117272 0.507241 0.086749 0.047 Uiso 1 1 calc R . . . .
C113 C 0.1337(3) 0.8603(2) 0.00805(18) 0.0368(10) Uani 1 1 d . . . . .
C117 C 0.1002(4) 0.9354(3) -0.0605(2) 0.0486(12) Uani 1 1 d . . . . .
H117 H 0.090173 0.978750 -0.067829 0.058 Uiso 1 1 calc R . . . .
C116 C 0.0992(4) 0.8857(3) -0.1048(2) 0.0466(12) Uani 1 1 d . . . . .
H116 H 0.085127 0.894210 -0.142951 0.056 Uiso 1 1 calc R . . . .
C111 C 0.1154(4) 0.9737(3) 0.0461(2) 0.0476(12) Uani 1 1 d . . . . .
H111 H 0.106065 1.018046 0.041207 0.057 Uiso 1 1 calc R . . . .
C109 C 0.1439(4) 0.8922(2) 0.1066(2) 0.0451(11) Uani 1 1 d . . . . .
H109 H 0.152067 0.881784 0.144497 0.054 Uiso 1 1 calc R . . . .
C101 C 0.4930(3) 0.8203(2) 0.13088(19) 0.0387(10) Uani 1 1 d . . . . .
C119 C 0.1442(4) 0.7072(3) -0.1285(2) 0.0469(12) Uani 1 1 d . . . . .
H119 H 0.145341 0.670747 -0.158553 0.056 Uiso 1 1 calc R . . . .
C110 C 0.1280(4) 0.9574(3) 0.1000(2) 0.0518(13) Uani 1 1 d . . . . .
H110 H 0.126031 0.990220 0.132993 0.062 Uiso 1 1 calc R . . . .
C120 C 0.1660(4) 0.6991(2) -0.0697(2) 0.0421(11) Uani 1 1 d . . . . .
H120 H 0.184300 0.657426 -0.061508 0.050 Uiso 1 1 calc R . . . .
C115 C 0.1188(4) 0.8202(3) -0.09610(19) 0.0435(11) Uani 1 1 d . . . . .
O11 O 0.5821(3) 0.45335(18) 0.30845(18) 0.0610(10) Uani 1 1 d . . . . .
H11 H 0.537167 0.439804 0.280881 0.092 Uiso 1 1 calc GR . . . .
C123 C 0.5796(4) 0.5224(3) 0.3252(3) 0.0618(15) Uani 1 1 d . . . . .
H12A H 0.626192 0.546267 0.301438 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.604041 0.534687 0.365901 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.506646 0.534026 0.319871 0.093 Uiso 1 1 calc GR . . . .
O12 O 0.4132(3) 0.0500(2) 0.19827(18) 0.0650(11) Uani 1 1 d . . . . .
H12D H 0.453516 0.052956 0.228112 0.097 Uiso 1 1 calc GR . . . .
C124 C 0.3992(5) -0.0162(3) 0.1708(3) 0.0712(18) Uani 1 1 d . . . . .
H12E H 0.363393 -0.018473 0.132551 0.107 Uiso 1 1 calc GR . . . .
H12F H 0.355683 -0.042797 0.193984 0.107 Uiso 1 1 calc GR . . . .
H12G H 0.468650 -0.033567 0.166621 0.107 Uiso 1 1 calc GR . . . .
O9 O 0.7935(6) 0.3813(3) 0.4938(2) 0.1094(19) Uani 1 1 d . . . . .
H9A H 0.831203 0.355354 0.507991 0.164 Uiso 1 1 calc GR . . . .
C121 C 0.7379(7) 0.3479(4) 0.4441(4) 0.106(3) Uani 1 1 d . . . . .
H12H H 0.788200 0.332211 0.415773 0.159 Uiso 1 1 calc GR . . . .
H12I H 0.692827 0.377852 0.427949 0.159 Uiso 1 1 calc GR . . . .
H12J H 0.693299 0.309905 0.453616 0.159 Uiso 1 1 calc GR . . . .
O14 O 0.8950(3) 0.8002(2) 0.05699(17) 0.0598(10) Uani 1 1 d . . . . .
H14 H 0.932075 0.768152 0.057159 0.090 Uiso 1 1 calc GR . . . .
C126 C 0.8742(5) 0.8259(3) 0.1144(3) 0.0698(17) Uani 1 1 d . . . . .
H12K H 0.871931 0.873965 0.117984 0.105 Uiso 1 1 calc GR . . . .
H12L H 0.930571 0.816058 0.140850 0.105 Uiso 1 1 calc GR . . . .
H12M H 0.805619 0.805471 0.123942 0.105 Uiso 1 1 calc GR . . . .
O13 O 0.2029(6) 0.1099(3) 0.0038(3) 0.120(2) Uani 1 1 d D . . . .
H13 H 0.177074 0.143695 -0.004921 0.180 Uiso 1 1 calc GR . . . .
C125 C 0.2743(7) 0.1289(4) 0.0563(5) 0.119(3) Uani 1 1 d D . . . .
H12N H 0.323541 0.167119 0.051744 0.179 Uiso 1 1 calc GR . . . .
H12O H 0.314732 0.091644 0.062371 0.179 Uiso 1 1 calc GR . . . .
H12P H 0.231985 0.140508 0.089697 0.179 Uiso 1 1 calc GR . . . .
O10 O 0.0911(4) 0.6772(3) 0.4308(2) 0.0856(15) Uani 1 1 d . . . . .
H10 H 0.046538 0.704888 0.428283 0.128 Uiso 1 1 calc GR . . . .
C122 C 0.1061(5) 0.6426(4) 0.3743(3) 0.083(2) Uani 1 1 d . . . . .
H12Q H 0.045550 0.647051 0.348137 0.125 Uiso 1 1 calc GR . . . .
H12R H 0.111410 0.595665 0.376387 0.125 Uiso 1 1 calc GR . . . .
H12S H 0.171629 0.661550 0.359895 0.125 Uiso 1 1 calc GR . . . .


_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
Ni3 O5 2.049(3) . ?
Ni3 O6 2.059(3) . ?
Ni3 N9 2.069(4) . ?
Ni3 N11 2.102(4) . ?
Ni3 N12 2.086(4) . ?
Ni3 N10 2.071(4) . ?
Cl9 C64 1.746(5) . ?
Cl10 C62 1.744(4) . ?
Cl12 C71 1.735(4) . ?
Cl11 C73 1.745(5) . ?
O5 C61 1.292(5) . ?
O6 C70 1.300(5) . ?
N9 C66 1.365(5) . ?
N9 C67 1.331(5) . ?
N11 C79 1.338(6) . ?
N11 C83 1.359(6) . ?
N12 C84 1.365(7) . ?
N12 C90 1.321(7) . ?
N10 C76 1.319(5) . ?
N10 C75 1.378(5) . ?
C62 C61 1.392(6) . ?
C62 C63 1.407(6) . ?
C64 C65 1.410(6) . ?
C64 C63 1.364(6) . ?
C61 C66 1.449(6) . ?
C69 H69 0.9500 . ?
C69 C65 1.411(6) . ?
C69 C68 1.363(6) . ?
C65 C66 1.416(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.399(7) . ?
C68 H68 0.9500 . ?
C68 C67 1.402(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.406(7) . ?
C70 C71 1.396(6) . ?
C70 C75 1.444(6) . ?
C71 C72 1.388(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.360(7) . ?
C67 H67 0.9500 . ?
C74 C78 1.411(6) . ?
C74 C75 1.406(6) . ?
C74 C73 1.410(6) . ?
C78 H78 0.9500 . ?
C73 C72 1.369(7) . ?
C72 H72 0.9500 . ?
C63 H63 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.347(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.327(11) . ?
C87 C82 1.423(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.404(10) . ?
C86 H86 0.9500 . ?
C86 C85 1.448(11) . ?
C82 C83 1.426(7) . ?
C84 C83 1.431(8) . ?
C84 C85 1.410(7) . ?
C89 H89 0.9500 . ?
C89 C88 1.362(10) . ?
C89 C90 1.431(9) . ?
C88 H88 0.9500 . ?
C88 C85 1.362(10) . ?
C90 H90 0.9500 . ?
Ni1 O1 2.062(3) . ?
Ni1 N4 2.084(3) . ?
Ni1 O2 2.043(3) . ?
Ni1 N1 2.068(4) . ?
Ni1 N2 2.073(4) . ?
Ni1 N3 2.082(4) . ?
Cl4 C13 1.739(4) . ?
Cl3 C11 1.747(4) . ?
Cl1 C2 1.739(6) . ?
Cl2 C4 1.742(5) . ?
O1 C1 1.310(6) . ?
N4 C24 1.357(6) . ?
N4 C30 1.332(6) . ?
O2 C10 1.288(5) . ?
N1 C6 1.358(5) . ?
N1 C7 1.321(6) . ?
N2 C15 1.374(5) . ?
N2 C16 1.319(5) . ?
N3 C19 1.332(6) . ?
N3 C23 1.363(5) . ?
C18 H18 0.9500 . ?
C18 C14 1.412(6) . ?
C18 C17 1.361(6) . ?
C15 C14 1.421(6) . ?
C15 C10 1.445(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(6) . ?
C24 C23 1.436(6) . ?
C24 C25 1.401(6) . ?
C6 C1 1.433(7) . ?
C6 C5 1.419(7) . ?
C27 H27 0.9500 . ?
C27 C22 1.434(6) . ?
C27 C26 1.349(6) . ?
C14 C13 1.409(6) . ?
C10 C11 1.401(6) . ?
C1 C2 1.390(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.411(6) . ?
C11 C12 1.387(6) . ?
C22 C21 1.405(6) . ?
C22 C23 1.400(6) . ?
C2 C3 1.393(8) . ?
C13 C12 1.371(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(7) . ?
C28 H28 0.9500 . ?
C28 C25 1.410(6) . ?
C28 C29 1.359(7) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.364(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(7) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.366(7) . ?
C5 C4 1.407(7) . ?
C5 C9 1.399(8) . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.435(7) . ?
C4 C3 1.362(8) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
Ni2 O4 2.049(3) . ?
Ni2 O3 2.061(3) . ?
Ni2 N8 2.078(4) . ?
Ni2 N6 2.063(4) . ?
Ni2 N7 2.091(4) . ?
Ni2 N5 2.067(4) . ?
Cl8 C43 1.745(5) . ?
Cl7 C41 1.745(4) . ?
Cl6 C32 1.735(4) . ?
Cl5 C34 1.741(5) . ?
O4 C40 1.297(5) . ?
O3 C31 1.305(5) . ?
N8 C56 1.341(6) . ?
N8 C58 1.330(6) . ?
N6 C46 1.321(5) . ?
N6 C45 1.365(5) . ?
N7 C49 1.311(7) . ?
N7 C57 1.379(6) . ?
C43 C44 1.415(6) . ?
C43 C42 1.371(6) . ?
C41 C40 1.394(6) . ?
C41 C42 1.399(6) . ?
N5 C36 1.370(5) . ?
N5 C37 1.321(5) . ?
C40 C45 1.438(6) . ?
C44 C48 1.417(6) . ?
C44 C45 1.418(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.402(6) . ?
C32 C33 1.401(7) . ?
C32 C31 1.391(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.417(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.453(8) . ?
C53 C54 1.361(9) . ?
C48 H48 0.9500 . ?
C48 C47 1.355(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(7) . ?
C47 H47 0.9500 . ?
C31 C36 1.448(6) . ?
C42 H42 0.9500 . ?
C34 C35 1.416(6) . ?
C56 C55 1.429(7) . ?
C56 C57 1.429(7) . ?
C36 C35 1.397(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.403(7) . ?
C38 C39 1.353(7) . ?
C37 H37 0.9500 . ?
C35 C39 1.422(6) . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.382(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(8) . ?
C55 C60 1.399(8) . ?
C55 C54 1.405(8) . ?
C57 C52 1.404(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.363(8) . ?
C59 H59 0.9500 . ?
C54 H54 0.9500 . ?
Ni4 O7 2.069(3) . ?
Ni4 O8 2.059(3) . ?
Ni4 N13 2.062(4) . ?
Ni4 N16 2.075(3) . ?
Ni4 N14 2.059(3) . ?
Ni4 N15 2.084(4) . ?
Cl15 C103 1.740(4) . ?
Cl14 C92 1.728(5) . ?
Cl13 C94 1.748(5) . ?
Cl16 C101 1.744(4) . ?
O7 C91 1.303(5) . ?
O8 C100 1.291(5) . ?
N13 C96 1.366(5) . ?
N13 C97 1.318(6) . ?
N16 C114 1.352(6) . ?
N16 C120 1.322(6) . ?
N14 C106 1.313(5) . ?
N14 C105 1.368(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.403(6) . ?
N15 C113 1.369(5) . ?
N15 C109 1.323(6) . ?
C91 C92 1.391(6) . ?
C91 C96 1.439(6) . ?
C92 C93 1.410(7) . ?
C108 H108 0.9500 . ?
C108 C104 1.417(6) . ?
C108 C107 1.363(6) . ?
C104 C105 1.416(6) . ?
C104 C103 1.412(6) . ?
C105 C100 1.448(6) . ?
C94 C95 1.410(6) . ?
C94 C93 1.350(7) . ?
C114 C113 1.433(6) . ?
C114 C115 1.412(6) . ?
C96 C95 1.417(6) . ?
C107 H107 0.9500 . ?
C98 H98 0.9500 . ?
C98 C97 1.400(7) . ?
C98 C99 1.359(7) . ?
C95 C99 1.418(6) . ?
C97 H97 0.9500 . ?
C103 C102 1.378(6) . ?
C100 C101 1.399(6) . ?
C99 H99 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.387(6) . ?
C118 H118 0.9500 . ?
C118 C119 1.351(7) . ?
C118 C115 1.403(7) . ?
C112 C113 1.397(7) . ?
C112 C117 1.431(7) . ?
C112 C111 1.410(7) . ?
C93 H93 0.9500 . ?
C117 H117 0.9500 . ?
C117 C116 1.342(7) . ?
C116 H116 0.9500 . ?
C116 C115 1.430(7) . ?
C111 H111 0.9500 . ?
C111 C110 1.363(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.401(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.431(7) . ?
C110 H110 0.9500 . ?
C120 H120 0.9500 . ?
O11 H11 0.8400 . ?
O11 C123 1.415(6) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
O12 H12D 0.8400 . ?
O12 C124 1.406(7) . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C121 1.388(9) . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 H12J 0.9800 . ?
O14 H14 0.8400 . ?
O14 C126 1.416(7) . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C126 H12M 0.9800 . ?
O13 H13 0.8400 . ?
O13 C125 1.477(10) . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
O10 H10 0.8400 . ?
O10 C122 1.435(8) . ?
C122 H12Q 0.9800 . ?
C122 H12R 0.9800 . ?
C122 H12S 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
O5 Ni3 O6 168.17(12) . . ?
O5 Ni3 N9 81.15(12) . . ?
O5 Ni3 N11 94.08(13) . . ?
O5 Ni3 N12 92.23(13) . . ?
O5 Ni3 N10 90.57(12) . . ?
O6 Ni3 N9 91.15(13) . . ?
O6 Ni3 N11 95.45(13) . . ?
O6 Ni3 N12 96.42(13) . . ?
O6 Ni3 N10 80.53(13) . . ?
N9 Ni3 N11 94.22(15) . . ?
N9 Ni3 N12 170.41(15) . . ?
N9 Ni3 N10 91.07(14) . . ?
N12 Ni3 N11 79.25(17) . . ?
N10 Ni3 N11 173.43(15) . . ?
N10 Ni3 N12 95.96(17) . . ?
C61 O5 Ni3 111.8(2) . . ?
C70 O6 Ni3 112.0(2) . . ?
C66 N9 Ni3 111.7(3) . . ?
C67 N9 Ni3 129.0(3) . . ?
C67 N9 C66 119.3(4) . . ?
C79 N11 Ni3 129.4(3) . . ?
C79 N11 C83 117.2(4) . . ?
C83 N11 Ni3 113.2(3) . . ?
C84 N12 Ni3 113.1(3) . . ?
C90 N12 Ni3 128.1(4) . . ?
C90 N12 C84 118.7(5) . . ?
C76 N10 Ni3 129.7(3) . . ?
C76 N10 C75 118.1(4) . . ?
C75 N10 Ni3 112.1(3) . . ?
C61 C62 Cl10 118.0(3) . . ?
C61 C62 C63 123.5(4) . . ?
C63 C62 Cl10 118.5(3) . . ?
C65 C64 Cl9 118.6(3) . . ?
C63 C64 Cl9 119.6(3) . . ?
C63 C64 C65 121.7(4) . . ?
O5 C61 C62 124.9(4) . . ?
O5 C61 C66 120.6(4) . . ?
C62 C61 C66 114.4(4) . . ?
C65 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C65 120.0(4) . . ?
C64 C65 C69 126.0(4) . . ?
C64 C65 C66 116.9(4) . . ?
C69 C65 C66 117.1(4) . . ?
N11 C79 H79 118.2 . . ?
N11 C79 C80 123.6(6) . . ?
C80 C79 H79 118.2 . . ?
C69 C68 H68 120.1 . . ?
C69 C68 C67 119.7(4) . . ?
C67 C68 H68 120.1 . . ?
N10 C76 H76 118.5 . . ?
N10 C76 C77 122.9(4) . . ?
C77 C76 H76 118.5 . . ?
O6 C70 C71 124.5(4) . . ?
O6 C70 C75 120.4(4) . . ?
C71 C70 C75 115.0(4) . . ?
C70 C71 Cl12 119.0(4) . . ?
C72 C71 Cl12 118.9(3) . . ?
C72 C71 C70 122.1(4) . . ?
N9 C66 C61 114.6(4) . . ?
N9 C66 C65 121.9(4) . . ?
C65 C66 C61 123.5(4) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 C76 119.4(4) . . ?
C78 C77 H77 120.3 . . ?
N9 C67 C68 121.9(4) . . ?
N9 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C75 C74 C78 117.1(4) . . ?
C75 C74 C73 117.5(4) . . ?
C73 C74 C78 125.3(4) . . ?
C77 C78 C74 119.9(4) . . ?
C77 C78 H78 120.0 . . ?
C74 C78 H78 120.0 . . ?
N10 C75 C70 114.2(4) . . ?
N10 C75 C74 122.5(4) . . ?
C74 C75 C70 123.3(4) . . ?
C74 C73 Cl11 120.0(4) . . ?
C72 C73 Cl11 119.9(3) . . ?
C72 C73 C74 120.1(4) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.8(4) . . ?
C73 C72 H72 119.1 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C79 C80 H80 120.3 . . ?
C81 C80 C79 119.5(6) . . ?
C81 C80 H80 120.3 . . ?
C86 C87 H87 118.5 . . ?
C86 C87 C82 123.1(7) . . ?
C82 C87 H87 118.5 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0(6) . . ?
C82 C81 H81 120.0 . . ?
C87 C86 H86 119.5 . . ?
C87 C86 C85 121.0(6) . . ?
C85 C86 H86 119.5 . . ?
C87 C82 C83 117.2(7) . . ?
C81 C82 C87 125.5(7) . . ?
C81 C82 C83 117.3(6) . . ?
N12 C84 C83 117.5(4) . . ?
N12 C84 C85 123.3(6) . . ?
C85 C84 C83 119.2(6) . . ?
C88 C89 H89 120.6 . . ?
C88 C89 C90 118.8(6) . . ?
C90 C89 H89 120.6 . . ?
N11 C83 C82 122.5(6) . . ?
N11 C83 C84 116.6(4) . . ?
C82 C83 C84 120.9(5) . . ?
C89 C88 H88 119.1 . . ?
C89 C88 C85 121.8(7) . . ?
C85 C88 H88 119.1 . . ?
C84 C85 C86 118.7(7) . . ?
C88 C85 C86 124.8(7) . . ?
C88 C85 C84 116.5(7) . . ?
N12 C90 C89 120.9(7) . . ?
N12 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
O1 Ni1 N4 91.21(13) . . ?
O1 Ni1 N1 80.56(13) . . ?
O1 Ni1 N2 92.09(13) . . ?
O1 Ni1 N3 93.43(14) . . ?
O2 Ni1 O1 171.27(12) . . ?
O2 Ni1 N4 96.19(12) . . ?
O2 Ni1 N1 94.23(14) . . ?
O2 Ni1 N2 81.12(12) . . ?
O2 Ni1 N3 92.46(14) . . ?
N1 Ni1 N4 94.32(14) . . ?
N1 Ni1 N2 92.93(14) . . ?
N1 Ni1 N3 171.42(14) . . ?
N2 Ni1 N4 172.44(14) . . ?
N2 Ni1 N3 93.41(14) . . ?
N3 Ni1 N4 79.60(14) . . ?
C1 O1 Ni1 111.8(3) . . ?
C24 N4 Ni1 113.5(3) . . ?
C30 N4 Ni1 129.0(3) . . ?
C30 N4 C24 117.4(4) . . ?
C10 O2 Ni1 112.2(3) . . ?
C6 N1 Ni1 112.3(3) . . ?
C7 N1 Ni1 128.1(3) . . ?
C7 N1 C6 119.5(4) . . ?
C15 N2 Ni1 111.3(3) . . ?
C16 N2 Ni1 129.2(3) . . ?
C16 N2 C15 119.5(4) . . ?
C19 N3 Ni1 129.1(3) . . ?
C19 N3 C23 117.8(4) . . ?
C23 N3 Ni1 113.0(3) . . ?
C14 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C14 120.0(4) . . ?
N2 C15 C14 121.3(4) . . ?
N2 C15 C10 114.5(4) . . ?
C14 C15 C10 124.2(4) . . ?
N2 C16 H16 118.9 . . ?
N2 C16 C17 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
N4 C24 C23 116.5(4) . . ?
N4 C24 C25 123.6(4) . . ?
C25 C24 C23 119.8(4) . . ?
N1 C6 C1 115.3(4) . . ?
N1 C6 C5 121.5(4) . . ?
C5 C6 C1 123.2(4) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C22 121.2(4) . . ?
C18 C14 C15 117.3(4) . . ?
C13 C14 C18 125.6(4) . . ?
C13 C14 C15 117.1(4) . . ?
O2 C10 C15 120.7(4) . . ?
O2 C10 C11 125.9(4) . . ?
C11 C10 C15 113.3(4) . . ?
O1 C1 C6 120.0(4) . . ?
O1 C1 C2 125.0(5) . . ?
C2 C1 C6 114.9(5) . . ?
N4 C30 H30 118.7 . . ?
N4 C30 C29 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C10 C11 Cl3 117.4(3) . . ?
C12 C11 Cl3 118.7(3) . . ?
C12 C11 C10 123.8(4) . . ?
C21 C22 C27 123.1(5) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 118.1(4) . . ?
C1 C2 Cl1 117.4(4) . . ?
C1 C2 C3 123.2(5) . . ?
C3 C2 Cl1 119.4(4) . . ?
C14 C13 Cl4 119.6(3) . . ?
C12 C13 Cl4 120.1(3) . . ?
C12 C13 C14 120.4(4) . . ?
N1 C7 H7 118.8 . . ?
N1 C7 C8 122.3(4) . . ?
C8 C7 H7 118.8 . . ?
C25 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C25 119.3(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(5) . . ?
C9 C8 H8 120.5 . . ?
N3 C19 H19 118.7 . . ?
N3 C19 C20 122.7(5) . . ?
C20 C19 H19 118.7 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
N3 C23 C24 117.2(4) . . ?
N3 C23 C22 122.7(4) . . ?
C22 C23 C24 120.1(4) . . ?
C4 C5 C6 117.0(5) . . ?
C9 C5 C6 117.4(4) . . ?
C9 C5 C4 125.6(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20 120.1 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C24 C25 C28 117.4(4) . . ?
C24 C25 C26 118.9(4) . . ?
C28 C25 C26 123.7(4) . . ?
C5 C4 Cl2 119.4(5) . . ?
C3 C4 Cl2 119.2(4) . . ?
C3 C4 C5 121.3(5) . . ?
C8 C9 C5 120.3(5) . . ?
C8 C9 H9 119.9 . . ?
C5 C9 H9 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
O4 Ni2 O3 169.65(12) . . ?
O4 Ni2 N8 92.28(13) . . ?
O4 Ni2 N6 80.85(13) . . ?
O4 Ni2 N7 93.97(13) . . ?
O4 Ni2 N5 91.24(13) . . ?
O3 Ni2 N8 94.71(13) . . ?
O3 Ni2 N6 92.56(13) . . ?
O3 Ni2 N7 94.70(13) . . ?
O3 Ni2 N5 80.81(13) . . ?
N8 Ni2 N7 80.51(16) . . ?
N6 Ni2 N8 172.33(14) . . ?
N6 Ni2 N7 96.46(15) . . ?
N6 Ni2 N5 90.71(15) . . ?
N5 Ni2 N8 92.87(16) . . ?
N5 Ni2 N7 171.72(16) . . ?
C40 O4 Ni2 112.1(2) . . ?
C31 O3 Ni2 112.1(3) . . ?
C56 N8 Ni2 112.3(3) . . ?
C58 N8 Ni2 128.4(3) . . ?
C58 N8 C56 119.2(4) . . ?
C46 N6 Ni2 129.1(3) . . ?
C46 N6 C45 119.0(4) . . ?
C45 N6 Ni2 111.9(3) . . ?
C49 N7 Ni2 130.6(4) . . ?
C49 N7 C57 118.0(4) . . ?
C57 N7 Ni2 111.4(3) . . ?
C44 C43 Cl8 118.8(3) . . ?
C42 C43 Cl8 119.9(3) . . ?
C42 C43 C44 121.3(4) . . ?
C40 C41 Cl7 118.1(3) . . ?
C40 C41 C42 123.5(4) . . ?
C42 C41 Cl7 118.4(3) . . ?
C36 N5 Ni2 112.3(3) . . ?
C37 N5 Ni2 128.7(3) . . ?
C37 N5 C36 118.9(4) . . ?
O4 C40 C41 125.1(4) . . ?
O4 C40 C45 120.2(4) . . ?
C41 C40 C45 114.7(4) . . ?
C43 C44 C48 126.2(4) . . ?
C43 C44 C45 116.9(4) . . ?
C48 C44 C45 116.9(4) . . ?
N6 C46 H46 118.4 . . ?
N6 C46 C47 123.3(4) . . ?
C47 C46 H46 118.4 . . ?
C33 C32 Cl6 118.2(3) . . ?
C31 C32 Cl6 119.1(4) . . ?
C31 C32 C33 122.7(4) . . ?
N7 C49 H49 118.3 . . ?
N7 C49 C50 123.4(6) . . ?
C50 C49 H49 118.3 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C52 119.4(5) . . ?
C44 C48 H48 119.7 . . ?
C47 C48 C44 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 H47 120.7 . . ?
O3 C31 C32 125.1(4) . . ?
O3 C31 C36 120.0(4) . . ?
C32 C31 C36 114.9(4) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N6 C45 C40 114.8(4) . . ?
N6 C45 C44 121.6(4) . . ?
C44 C45 C40 123.6(4) . . ?
C33 C34 Cl5 120.1(4) . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 Cl5 119.7(4) . . ?
N8 C56 C55 122.0(5) . . ?
N8 C56 C57 118.5(4) . . ?
C55 C56 C57 119.5(5) . . ?
N5 C36 C31 114.7(4) . . ?
N5 C36 C35 122.1(4) . . ?
C35 C36 C31 123.2(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
N5 C37 C38 122.4(4) . . ?
N5 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C34 C35 C39 124.8(4) . . ?
C36 C35 C34 118.1(4) . . ?
C36 C35 C39 117.1(4) . . ?
C38 C39 C35 119.9(5) . . ?
C38 C39 H39 120.0 . . ?
C35 C39 H39 120.0 . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.0(6) . . ?
C51 C50 H50 121.0 . . ?
N8 C58 H58 118.6 . . ?
N8 C58 C59 122.8(5) . . ?
C59 C58 H58 118.6 . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.5(5) . . ?
C52 C51 H51 119.7 . . ?
C60 C55 C56 116.5(5) . . ?
C60 C55 C54 125.1(6) . . ?
C54 C55 C56 118.4(6) . . ?
N7 C57 C56 116.9(4) . . ?
N7 C57 C52 122.6(5) . . ?
C52 C57 C56 120.5(5) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.7(5) . . ?
C59 C60 H60 119.6 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.9(5) . . ?
C60 C59 H59 120.6 . . ?
C51 C52 C53 123.6(5) . . ?
C51 C52 C57 117.5(5) . . ?
C57 C52 C53 118.9(6) . . ?
C53 C54 C55 123.2(6) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 H54 118.4 . . ?
O7 Ni4 N16 91.83(12) . . ?
O7 Ni4 N15 96.50(13) . . ?
O8 Ni4 O7 171.94(12) . . ?
O8 Ni4 N13 93.99(13) . . ?
O8 Ni4 N16 94.48(12) . . ?
O8 Ni4 N14 81.23(12) . . ?
O8 Ni4 N15 89.54(13) . . ?
N13 Ni4 O7 80.29(13) . . ?
N13 Ni4 N16 96.57(14) . . ?
N13 Ni4 N15 175.24(14) . . ?
N16 Ni4 N15 79.95(15) . . ?
N14 Ni4 O7 93.06(12) . . ?
N14 Ni4 N13 90.37(14) . . ?
N14 Ni4 N16 172.10(14) . . ?
N14 Ni4 N15 93.33(14) . . ?
C91 O7 Ni4 112.0(3) . . ?
C100 O8 Ni4 111.7(2) . . ?
C96 N13 Ni4 112.7(3) . . ?
C97 N13 Ni4 127.7(3) . . ?
C97 N13 C96 119.3(4) . . ?
C114 N16 Ni4 113.1(3) . . ?
C120 N16 Ni4 128.5(3) . . ?
C120 N16 C114 118.5(4) . . ?
C106 N14 Ni4 128.9(3) . . ?
C106 N14 C105 119.3(4) . . ?
C105 N14 Ni4 111.7(3) . . ?
N14 C106 H106 118.5 . . ?
N14 C106 C107 122.9(4) . . ?
C107 C106 H106 118.5 . . ?
C113 N15 Ni4 112.6(3) . . ?
C109 N15 Ni4 129.6(3) . . ?
C109 N15 C113 117.5(4) . . ?
O7 C91 C92 125.5(4) . . ?
O7 C91 C96 120.1(4) . . ?
C92 C91 C96 114.4(4) . . ?
C91 C92 Cl14 118.8(4) . . ?
C91 C92 C93 122.9(4) . . ?
C93 C92 Cl14 118.3(3) . . ?
C104 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C107 C108 C104 120.2(4) . . ?
C105 C104 C108 116.9(4) . . ?
C103 C104 C108 125.1(4) . . ?
C103 C104 C105 117.9(4) . . ?
N14 C105 C104 121.7(4) . . ?
N14 C105 C100 114.9(4) . . ?
C104 C105 C100 123.5(4) . . ?
C95 C94 Cl13 118.8(4) . . ?
C93 C94 Cl13 119.8(3) . . ?
C93 C94 C95 121.4(4) . . ?
N16 C114 C113 117.6(4) . . ?
N16 C114 C115 123.2(4) . . ?
C115 C114 C113 119.1(4) . . ?
N13 C96 C91 114.6(4) . . ?
N13 C96 C95 121.6(4) . . ?
C95 C96 C91 123.7(4) . . ?
C106 C107 H107 120.5 . . ?
C108 C107 C106 118.9(4) . . ?
C108 C107 H107 120.5 . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C99 C98 C97 119.8(4) . . ?
C94 C95 C96 116.8(4) . . ?
C94 C95 C99 125.9(4) . . ?
C96 C95 C99 117.3(4) . . ?
N13 C97 C98 122.5(4) . . ?
N13 C97 H97 118.8 . . ?
C98 C97 H97 118.8 . . ?
C104 C103 Cl15 119.7(3) . . ?
C102 C103 Cl15 120.3(3) . . ?
C102 C103 C104 119.9(4) . . ?
O8 C100 C105 120.4(4) . . ?
O8 C100 C101 125.7(4) . . ?
C101 C100 C105 113.8(4) . . ?
C98 C99 C95 119.5(5) . . ?
C98 C99 H99 120.2 . . ?
C95 C99 H99 120.2 . . ?
C103 C102 H102 119.6 . . ?
C103 C102 C101 120.9(4) . . ?
C101 C102 H102 119.6 . . ?
C119 C118 H118 120.1 . . ?
C119 C118 C115 119.7(4) . . ?
C115 C118 H118 120.1 . . ?
C113 C112 C117 119.1(5) . . ?
C113 C112 C111 117.5(4) . . ?
C111 C112 C117 123.4(5) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.7(4) . . ?
C94 C93 H93 119.7 . . ?
N15 C113 C114 116.5(4) . . ?
N15 C113 C112 123.2(4) . . ?
C112 C113 C114 120.3(4) . . ?
C112 C117 H117 119.5 . . ?
C116 C117 C112 120.9(5) . . ?
C116 C117 H117 119.5 . . ?
C117 C116 H116 119.2 . . ?
C117 C116 C115 121.6(4) . . ?
C115 C116 H116 119.2 . . ?
C112 C111 H111 120.5 . . ?
C110 C111 C112 119.0(5) . . ?
C110 C111 H111 120.5 . . ?
N15 C109 H109 118.6 . . ?
N15 C109 C110 122.8(5) . . ?
C110 C109 H109 118.6 . . ?
C100 C101 Cl16 117.9(3) . . ?
C102 C101 Cl16 118.2(3) . . ?
C102 C101 C100 123.9(4) . . ?
C118 C119 H119 120.1 . . ?
C118 C119 C120 119.7(5) . . ?
C120 C119 H119 120.1 . . ?
C111 C110 C109 119.9(5) . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
N16 C120 C119 121.6(5) . . ?
N16 C120 H120 119.2 . . ?
C119 C120 H120 119.2 . . ?
C114 C115 C116 118.8(4) . . ?
C118 C115 C114 117.1(5) . . ?
C118 C115 C116 124.0(4) . . ?
C123 O11 H11 109.5 . . ?
O11 C123 H12A 109.5 . . ?
O11 C123 H12B 109.5 . . ?
O11 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C124 O12 H12D 109.5 . . ?
O12 C124 H12E 109.5 . . ?
O12 C124 H12F 109.5 . . ?
O12 C124 H12G 109.5 . . ?
H12E C124 H12F 109.5 . . ?
H12E C124 H12G 109.5 . . ?
H12F C124 H12G 109.5 . . ?
C121 O9 H9A 109.5 . . ?
O9 C121 H12H 109.5 . . ?
O9 C121 H12I 109.5 . . ?
O9 C121 H12J 109.5 . . ?
H12H C121 H12I 109.5 . . ?
H12H C121 H12J 109.5 . . ?
H12I C121 H12J 109.5 . . ?
C126 O14 H14 109.5 . . ?
O14 C126 H12K 109.5 . . ?
O14 C126 H12L 109.5 . . ?
O14 C126 H12M 109.5 . . ?
H12K C126 H12L 109.5 . . ?
H12K C126 H12M 109.5 . . ?
H12L C126 H12M 109.5 . . ?
C125 O13 H13 109.5 . . ?
O13 C125 H12N 109.5 . . ?
O13 C125 H12O 109.5 . . ?
O13 C125 H12P 109.5 . . ?
H12N C125 H12O 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C122 O10 H10 109.5 . . ?
O10 C122 H12Q 109.5 . . ?
O10 C122 H12R 109.5 . . ?
O10 C122 H12S 109.5 . . ?
H12Q C122 H12R 109.5 . . ?
H12Q C122 H12S 109.5 . . ?
H12R C122 H12S 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni3 O5 C61 C62 177.8(3) . . . . ?
Ni3 O5 C61 C66 -2.8(4) . . . . ?
Ni3 O6 C70 C71 171.8(4) . . . . ?
Ni3 O6 C70 C75 -7.5(5) . . . . ?
Ni3 N9 C66 C61 1.0(4) . . . . ?
Ni3 N9 C66 C65 -178.5(3) . . . . ?
Ni3 N9 C67 C68 179.6(3) . . . . ?
Ni3 N11 C79 C80 174.8(4) . . . . ?
Ni3 N11 C83 C82 -175.0(3) . . . . ?
Ni3 N11 C83 C84 4.0(5) . . . . ?
Ni3 N12 C84 C83 -3.6(5) . . . . ?
Ni3 N12 C84 C85 175.3(4) . . . . ?
Ni3 N12 C90 C89 -174.8(4) . . . . ?
Ni3 N10 C76 C77 175.4(4) . . . . ?
Ni3 N10 C75 C70 5.2(5) . . . . ?
Ni3 N10 C75 C74 -175.8(4) . . . . ?
Cl9 C64 C65 C69 -0.9(6) . . . . ?
Cl9 C64 C65 C66 179.2(3) . . . . ?
Cl9 C64 C63 C62 -177.8(3) . . . . ?
Cl10 C62 C61 O5 0.1(6) . . . . ?
Cl10 C62 C61 C66 -179.3(3) . . . . ?
Cl10 C62 C63 C64 178.7(3) . . . . ?
Cl12 C71 C72 C73 177.1(4) . . . . ?
Cl11 C73 C72 C71 -178.1(4) . . . . ?
O5 C61 C66 N9 1.3(5) . . . . ?
O5 C61 C66 C65 -179.3(4) . . . . ?
O6 C70 C71 Cl12 1.5(7) . . . . ?
O6 C70 C71 C72 178.6(4) . . . . ?
O6 C70 C75 N10 1.6(6) . . . . ?
O6 C70 C75 C74 -177.5(4) . . . . ?
N11 C79 C80 C81 -0.3(8) . . . . ?
N12 C84 C83 N11 -0.3(6) . . . . ?
N12 C84 C83 C82 178.7(4) . . . . ?
N12 C84 C85 C86 -177.7(5) . . . . ?
N12 C84 C85 C88 0.0(8) . . . . ?
N10 C76 C77 C78 0.1(8) . . . . ?
C62 C61 C66 N9 -179.3(3) . . . . ?
C62 C61 C66 C65 0.2(6) . . . . ?
C64 C65 C66 N9 178.4(4) . . . . ?
C64 C65 C66 C61 -1.0(6) . . . . ?
C61 C62 C63 C64 -1.9(6) . . . . ?
C69 C65 C66 N9 -1.6(6) . . . . ?
C69 C65 C66 C61 179.0(4) . . . . ?
C69 C68 C67 N9 -0.8(7) . . . . ?
C65 C64 C63 C62 1.0(6) . . . . ?
C65 C69 C68 C67 0.2(6) . . . . ?
C79 N11 C83 C82 0.8(6) . . . . ?
C79 N11 C83 C84 179.7(4) . . . . ?
C79 C80 C81 C82 0.1(8) . . . . ?
C68 C69 C65 C64 -179.1(4) . . . . ?
C68 C69 C65 C66 0.9(6) . . . . ?
C76 N10 C75 C70 -179.2(4) . . . . ?
C76 N10 C75 C74 -0.2(7) . . . . ?
C76 C77 C78 C74 -1.4(8) . . . . ?
C70 C71 C72 C73 0.0(8) . . . . ?
C71 C70 C75 N10 -177.8(4) . . . . ?
C71 C70 C75 C74 3.2(7) . . . . ?
C66 N9 C67 C68 0.1(6) . . . . ?
C67 N9 C66 C61 -179.5(4) . . . . ?
C67 N9 C66 C65 1.1(6) . . . . ?
C74 C73 C72 C71 1.2(8) . . . . ?
C78 C74 C75 N10 -1.2(7) . . . . ?
C78 C74 C75 C70 177.8(4) . . . . ?
C78 C74 C73 Cl11 -0.7(7) . . . . ?
C78 C74 C73 C72 179.9(5) . . . . ?
C75 N10 C76 C77 0.7(7) . . . . ?
C75 C70 C71 Cl12 -179.2(3) . . . . ?
C75 C70 C71 C72 -2.1(7) . . . . ?
C75 C74 C78 C77 1.9(7) . . . . ?
C75 C74 C73 Cl11 179.1(4) . . . . ?
C75 C74 C73 C72 -0.2(7) . . . . ?
C73 C74 C78 C77 -178.2(5) . . . . ?
C73 C74 C75 N10 179.0(4) . . . . ?
C73 C74 C75 C70 -2.1(7) . . . . ?
C63 C62 C61 O5 -179.3(4) . . . . ?
C63 C62 C61 C66 1.3(6) . . . . ?
C63 C64 C65 C69 -179.6(4) . . . . ?
C63 C64 C65 C66 0.4(6) . . . . ?
C80 C81 C82 C87 -178.4(5) . . . . ?
C80 C81 C82 C83 0.6(8) . . . . ?
C87 C86 C85 C84 -0.9(9) . . . . ?
C87 C86 C85 C88 -178.4(6) . . . . ?
C87 C82 C83 N11 178.0(5) . . . . ?
C87 C82 C83 C84 -0.9(7) . . . . ?
C81 C82 C83 N11 -1.0(7) . . . . ?
C81 C82 C83 C84 -179.9(5) . . . . ?
C86 C87 C82 C81 -179.8(6) . . . . ?
C86 C87 C82 C83 1.2(9) . . . . ?
C82 C87 C86 C85 -0.4(10) . . . . ?
C84 N12 C90 C89 0.3(7) . . . . ?
C89 C88 C85 C86 178.3(6) . . . . ?
C89 C88 C85 C84 0.6(8) . . . . ?
C83 N11 C79 C80 -0.1(7) . . . . ?
C83 C84 C85 C86 1.1(7) . . . . ?
C83 C84 C85 C88 178.9(5) . . . . ?
C88 C89 C90 N12 0.4(8) . . . . ?
C85 C84 C83 N11 -179.2(4) . . . . ?
C85 C84 C83 C82 -0.3(7) . . . . ?
C90 N12 C84 C83 -179.4(4) . . . . ?
C90 N12 C84 C85 -0.5(7) . . . . ?
C90 C89 C88 C85 -0.8(9) . . . . ?
Ni1 O1 C1 C6 -2.7(5) . . . . ?
Ni1 O1 C1 C2 175.4(3) . . . . ?
Ni1 N4 C24 C23 4.1(5) . . . . ?
Ni1 N4 C24 C25 -178.3(3) . . . . ?
Ni1 N4 C30 C29 176.4(3) . . . . ?
Ni1 O2 C10 C15 2.3(5) . . . . ?
Ni1 O2 C10 C11 -178.2(4) . . . . ?
Ni1 N1 C6 C1 -0.9(5) . . . . ?
Ni1 N1 C6 C5 -178.8(3) . . . . ?
Ni1 N1 C7 C8 178.6(3) . . . . ?
Ni1 N2 C15 C14 177.7(3) . . . . ?
Ni1 N2 C15 C10 -2.9(5) . . . . ?
Ni1 N2 C16 C17 -178.5(3) . . . . ?
Ni1 N3 C19 C20 175.8(4) . . . . ?
Ni1 N3 C23 C24 1.7(5) . . . . ?
Ni1 N3 C23 C22 -177.7(3) . . . . ?
Cl4 C13 C12 C11 -179.5(4) . . . . ?
Cl3 C11 C12 C13 -177.6(4) . . . . ?
Cl1 C2 C3 C4 -176.5(4) . . . . ?
Cl2 C4 C3 C2 177.8(4) . . . . ?
O1 C1 C2 Cl1 -2.8(6) . . . . ?
O1 C1 C2 C3 178.4(4) . . . . ?
N4 C24 C23 N3 -3.9(6) . . . . ?
N4 C24 C23 C22 175.5(4) . . . . ?
N4 C24 C25 C28 1.8(6) . . . . ?
N4 C24 C25 C26 -176.9(4) . . . . ?
N4 C30 C29 C28 0.8(7) . . . . ?
O2 C10 C11 Cl3 -2.7(6) . . . . ?
O2 C10 C11 C12 178.9(4) . . . . ?
N1 C6 C1 O1 2.5(6) . . . . ?
N1 C6 C1 C2 -175.8(4) . . . . ?
N1 C6 C5 C4 178.1(4) . . . . ?
N1 C6 C5 C9 -0.5(6) . . . . ?
N1 C7 C8 C9 0.3(8) . . . . ?
N2 C15 C14 C18 1.2(6) . . . . ?
N2 C15 C14 C13 -179.0(4) . . . . ?
N2 C15 C10 O2 0.5(6) . . . . ?
N2 C15 C10 C11 -179.1(4) . . . . ?
N2 C16 C17 C18 0.7(7) . . . . ?
N3 C19 C20 C21 1.4(8) . . . . ?
C18 C14 C13 Cl4 -1.7(6) . . . . ?
C18 C14 C13 C12 177.3(4) . . . . ?
C15 N2 C16 C17 0.4(7) . . . . ?
C15 C14 C13 Cl4 178.4(3) . . . . ?
C15 C14 C13 C12 -2.5(6) . . . . ?
C15 C10 C11 Cl3 176.9(3) . . . . ?
C15 C10 C11 C12 -1.5(6) . . . . ?
C16 N2 C15 C14 -1.4(6) . . . . ?
C16 N2 C15 C10 178.0(4) . . . . ?
C24 N4 C30 C29 -0.4(6) . . . . ?
C6 N1 C7 C8 0.7(7) . . . . ?
C6 C1 C2 Cl1 175.4(3) . . . . ?
C6 C1 C2 C3 -3.4(6) . . . . ?
C6 C5 C4 Cl2 -179.0(3) . . . . ?
C6 C5 C4 C3 -1.7(7) . . . . ?
C6 C5 C9 C8 1.6(7) . . . . ?
C27 C22 C21 C20 178.9(5) . . . . ?
C27 C22 C23 N3 -178.3(4) . . . . ?
C27 C22 C23 C24 2.3(6) . . . . ?
C27 C26 C25 C24 0.9(7) . . . . ?
C27 C26 C25 C28 -177.8(4) . . . . ?
C14 C18 C17 C16 -0.9(7) . . . . ?
C14 C15 C10 O2 179.8(4) . . . . ?
C14 C15 C10 C11 0.2(6) . . . . ?
C14 C13 C12 C11 1.4(7) . . . . ?
C10 C15 C14 C18 -178.1(4) . . . . ?
C10 C15 C14 C13 1.7(6) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C1 C6 C5 C4 0.3(6) . . . . ?
C1 C6 C5 C9 -178.3(4) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C30 N4 C24 C23 -178.6(4) . . . . ?
C30 N4 C24 C25 -0.9(6) . . . . ?
C22 C27 C26 C25 -0.8(7) . . . . ?
C22 C21 C20 C19 -0.5(8) . . . . ?
C7 N1 C6 C1 177.4(4) . . . . ?
C7 N1 C6 C5 -0.6(6) . . . . ?
C7 C8 C9 C5 -1.5(8) . . . . ?
C19 N3 C23 C24 178.9(4) . . . . ?
C19 N3 C23 C22 -0.5(6) . . . . ?
C17 C18 C14 C15 0.0(7) . . . . ?
C17 C18 C14 C13 -179.9(4) . . . . ?
C21 C22 C23 N3 1.3(7) . . . . ?
C21 C22 C23 C24 -178.1(4) . . . . ?
C23 N3 C19 C20 -0.9(7) . . . . ?
C23 C24 C25 C28 179.4(4) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C23 C22 C21 C20 -0.8(7) . . . . ?
C5 C6 C1 O1 -179.6(4) . . . . ?
C5 C6 C1 C2 2.1(6) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C26 C27 C22 C21 179.6(4) . . . . ?
C26 C27 C22 C23 -0.7(7) . . . . ?
C25 C24 C23 N3 178.3(4) . . . . ?
C25 C24 C23 C22 -2.3(6) . . . . ?
C25 C28 C29 C30 0.1(6) . . . . ?
C4 C5 C9 C8 -176.9(5) . . . . ?
C9 C5 C4 Cl2 -0.5(7) . . . . ?
C9 C5 C4 C3 176.8(5) . . . . ?
C29 C28 C25 C24 -1.3(6) . . . . ?
C29 C28 C25 C26 177.3(4) . . . . ?
Ni2 O4 C40 C41 -178.3(3) . . . . ?
Ni2 O4 C40 C45 3.8(5) . . . . ?
Ni2 O3 C31 C32 -177.6(4) . . . . ?
Ni2 O3 C31 C36 3.7(5) . . . . ?
Ni2 N8 C56 C55 -174.9(3) . . . . ?
Ni2 N8 C56 C57 4.4(5) . . . . ?
Ni2 N8 C58 C59 174.4(3) . . . . ?
Ni2 N6 C46 C47 -177.6(3) . . . . ?
Ni2 N6 C45 C40 -1.3(4) . . . . ?
Ni2 N6 C45 C44 177.0(3) . . . . ?
Ni2 N7 C49 C50 -175.0(4) . . . . ?
Ni2 N7 C57 C56 -4.4(5) . . . . ?
Ni2 N7 C57 C52 174.8(3) . . . . ?
Ni2 N5 C36 C31 0.2(5) . . . . ?
Ni2 N5 C36 C35 -179.6(4) . . . . ?
Ni2 N5 C37 C38 178.6(4) . . . . ?
Cl8 C43 C44 C48 0.8(6) . . . . ?
Cl8 C43 C44 C45 -178.5(3) . . . . ?
Cl8 C43 C42 C41 178.6(3) . . . . ?
Cl7 C41 C40 O4 0.3(6) . . . . ?
Cl7 C41 C40 C45 178.3(3) . . . . ?
Cl7 C41 C42 C43 -179.0(3) . . . . ?
Cl6 C32 C33 C34 -178.5(4) . . . . ?
Cl6 C32 C31 O3 0.6(7) . . . . ?
Cl6 C32 C31 C36 179.3(3) . . . . ?
Cl5 C34 C35 C36 176.4(4) . . . . ?
Cl5 C34 C35 C39 -3.6(8) . . . . ?
O4 C40 C45 N6 -1.7(6) . . . . ?
O4 C40 C45 C44 180.0(4) . . . . ?
O3 C31 C36 N5 -2.7(6) . . . . ?
O3 C31 C36 C35 177.1(4) . . . . ?
N8 C56 C55 C60 -0.5(7) . . . . ?
N8 C56 C55 C54 178.1(4) . . . . ?
N8 C56 C57 N7 0.0(6) . . . . ?
N8 C56 C57 C52 -179.1(4) . . . . ?
N8 C58 C59 C60 0.2(7) . . . . ?
N6 C46 C47 C48 0.8(7) . . . . ?
N7 C49 C50 C51 0.5(8) . . . . ?
N7 C57 C52 C53 -177.3(4) . . . . ?
N7 C57 C52 C51 1.3(7) . . . . ?
C43 C44 C48 C47 -179.8(4) . . . . ?
C43 C44 C45 N6 -179.5(4) . . . . ?
C43 C44 C45 C40 -1.3(6) . . . . ?
C41 C40 C45 N6 -179.8(4) . . . . ?
C41 C40 C45 C44 1.9(6) . . . . ?
N5 C36 C35 C34 -178.1(5) . . . . ?
N5 C36 C35 C39 1.9(7) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C44 C43 C42 C41 -0.4(6) . . . . ?
C44 C48 C47 C46 -0.4(6) . . . . ?
C46 N6 C45 C40 -179.1(4) . . . . ?
C46 N6 C45 C44 -0.8(6) . . . . ?
C32 C33 C34 Cl5 -177.6(4) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C32 C31 C36 N5 178.5(4) . . . . ?
C32 C31 C36 C35 -1.7(7) . . . . ?
C49 N7 C57 C56 178.6(4) . . . . ?
C49 N7 C57 C52 -2.2(7) . . . . ?
C49 C50 C51 C52 -1.5(8) . . . . ?
C48 C44 C45 N6 1.2(6) . . . . ?
C48 C44 C45 C40 179.3(4) . . . . ?
C33 C32 C31 O3 -178.3(4) . . . . ?
C33 C32 C31 C36 0.4(7) . . . . ?
C33 C34 C35 C36 -1.3(8) . . . . ?
C33 C34 C35 C39 178.7(5) . . . . ?
C31 C32 C33 C34 0.4(8) . . . . ?
C31 C36 C35 C34 2.2(7) . . . . ?
C31 C36 C35 C39 -177.8(5) . . . . ?
C42 C43 C44 C48 179.8(4) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C42 C41 C40 O4 -179.8(4) . . . . ?
C42 C41 C40 C45 -1.8(6) . . . . ?
C45 N6 C46 C47 -0.2(6) . . . . ?
C45 C44 C48 C47 -0.5(6) . . . . ?
C34 C35 C39 C38 177.5(6) . . . . ?
C56 N8 C58 C59 -1.1(7) . . . . ?
C56 C55 C60 C59 -0.4(7) . . . . ?
C56 C55 C54 C53 0.1(8) . . . . ?
C56 C57 C52 C53 1.8(7) . . . . ?
C56 C57 C52 C51 -179.6(4) . . . . ?
C36 N5 C37 C38 -0.2(8) . . . . ?
C36 C35 C39 C38 -2.5(8) . . . . ?
C37 N5 C36 C31 179.2(4) . . . . ?
C37 N5 C36 C35 -0.6(7) . . . . ?
C37 C38 C39 C35 1.8(9) . . . . ?
C39 C38 C37 N5 -0.5(9) . . . . ?
C50 C51 C52 C53 179.1(5) . . . . ?
C50 C51 C52 C57 0.6(8) . . . . ?
C58 N8 C56 C55 1.3(6) . . . . ?
C58 N8 C56 C57 -179.4(4) . . . . ?
C55 C56 C57 N7 179.3(4) . . . . ?
C55 C56 C57 C52 0.2(7) . . . . ?
C55 C60 C59 C58 0.6(7) . . . . ?
C57 N7 C49 C50 1.3(7) . . . . ?
C57 C56 C55 C60 -179.8(4) . . . . ?
C57 C56 C55 C54 -1.1(7) . . . . ?
C60 C55 C54 C53 178.6(5) . . . . ?
C52 C53 C54 C55 1.9(8) . . . . ?
C54 C53 C52 C51 178.7(5) . . . . ?
C54 C53 C52 C57 -2.8(7) . . . . ?
C54 C55 C60 C59 -179.0(5) . . . . ?
Ni4 O7 C91 C92 175.5(3) . . . . ?
Ni4 O7 C91 C96 -4.3(4) . . . . ?
Ni4 O8 C100 C105 1.7(5) . . . . ?
Ni4 O8 C100 C101 -179.5(4) . . . . ?
Ni4 N13 C96 C91 4.7(4) . . . . ?
Ni4 N13 C96 C95 -174.5(3) . . . . ?
Ni4 N13 C97 C98 172.8(3) . . . . ?
Ni4 N16 C114 C113 -0.3(5) . . . . ?
Ni4 N16 C114 C115 178.7(3) . . . . ?
Ni4 N16 C120 C119 179.2(3) . . . . ?
Ni4 N14 C106 C107 179.3(3) . . . . ?
Ni4 N14 C105 C104 179.2(3) . . . . ?
Ni4 N14 C105 C100 -1.2(5) . . . . ?
Ni4 N15 C113 C114 5.8(5) . . . . ?
Ni4 N15 C113 C112 -174.0(3) . . . . ?
Ni4 N15 C109 C110 172.2(4) . . . . ?
Cl15 C103 C102 C101 -178.1(4) . . . . ?
Cl14 C92 C93 C94 178.8(3) . . . . ?
Cl13 C94 C95 C96 -177.0(3) . . . . ?
Cl13 C94 C95 C99 1.2(6) . . . . ?
Cl13 C94 C93 C92 177.7(3) . . . . ?
O7 C91 C92 Cl14 1.9(6) . . . . ?
O7 C91 C92 C93 -178.1(4) . . . . ?
O7 C91 C96 N13 -0.2(5) . . . . ?
O7 C91 C96 C95 178.9(4) . . . . ?
O8 C100 C101 Cl16 1.6(7) . . . . ?
O8 C100 C101 C102 -178.7(5) . . . . ?
N13 C96 C95 C94 178.7(4) . . . . ?
N13 C96 C95 C99 0.3(6) . . . . ?
N16 C114 C113 N15 -3.7(6) . . . . ?
N16 C114 C113 C112 176.0(4) . . . . ?
N16 C114 C115 C118 1.9(6) . . . . ?
N16 C114 C115 C116 -177.2(4) . . . . ?
N14 C106 C107 C108 1.3(7) . . . . ?
N14 C105 C100 O8 -0.4(6) . . . . ?
N14 C105 C100 C101 -179.3(4) . . . . ?
C106 N14 C105 C104 -1.2(6) . . . . ?
C106 N14 C105 C100 178.5(4) . . . . ?
N15 C109 C110 C111 0.4(8) . . . . ?
C91 C92 C93 C94 -1.2(7) . . . . ?
C91 C96 C95 C94 -0.4(6) . . . . ?
C91 C96 C95 C99 -178.8(4) . . . . ?
C92 C91 C96 N13 179.9(4) . . . . ?
C92 C91 C96 C95 -0.9(6) . . . . ?
C108 C104 C105 N14 1.5(6) . . . . ?
C108 C104 C105 C100 -178.1(4) . . . . ?
C108 C104 C103 Cl15 -2.9(6) . . . . ?
C108 C104 C103 C102 176.6(4) . . . . ?
C104 C108 C107 C106 -0.9(7) . . . . ?
C104 C105 C100 O8 179.2(4) . . . . ?
C104 C105 C100 C101 0.3(6) . . . . ?
C104 C103 C102 C101 2.5(7) . . . . ?
C105 N14 C106 C107 -0.3(7) . . . . ?
C105 C104 C103 Cl15 178.6(3) . . . . ?
C105 C104 C103 C102 -1.9(7) . . . . ?
C105 C100 C101 Cl16 -179.6(3) . . . . ?
C105 C100 C101 C102 0.2(7) . . . . ?
C94 C95 C99 C98 -177.2(4) . . . . ?
C114 N16 C120 C119 -1.6(6) . . . . ?
C96 N13 C97 C98 0.3(6) . . . . ?
C96 C91 C92 Cl14 -178.3(3) . . . . ?
C96 C91 C92 C93 1.7(6) . . . . ?
C96 C95 C99 C98 1.0(6) . . . . ?
C107 C108 C104 C105 -0.4(6) . . . . ?
C107 C108 C104 C103 -178.9(4) . . . . ?
C95 C94 C93 C92 -0.3(7) . . . . ?
C97 N13 C96 C91 178.2(4) . . . . ?
C97 N13 C96 C95 -1.0(6) . . . . ?
C97 C98 C99 C95 -1.7(7) . . . . ?
C103 C104 C105 N14 -179.9(4) . . . . ?
C103 C104 C105 C100 0.5(7) . . . . ?
C103 C102 C101 Cl16 178.2(4) . . . . ?
C103 C102 C101 C100 -1.6(8) . . . . ?
C99 C98 C97 N13 1.1(7) . . . . ?
C118 C119 C120 N16 2.5(7) . . . . ?
C112 C117 C116 C115 -2.9(7) . . . . ?
C112 C111 C110 C109 1.4(8) . . . . ?
C93 C94 C95 C96 1.0(6) . . . . ?
C93 C94 C95 C99 179.3(4) . . . . ?
C113 N15 C109 C110 -1.5(7) . . . . ?
C113 C114 C115 C118 -179.1(4) . . . . ?
C113 C114 C115 C116 1.8(6) . . . . ?
C113 C112 C117 C116 1.6(7) . . . . ?
C113 C112 C111 C110 -2.0(7) . . . . ?
C117 C112 C113 N15 -178.9(4) . . . . ?
C117 C112 C113 C114 1.4(7) . . . . ?
C117 C112 C111 C110 177.9(5) . . . . ?
C117 C116 C115 C114 1.2(7) . . . . ?
C117 C116 C115 C118 -177.8(5) . . . . ?
C111 C112 C113 N15 1.0(7) . . . . ?
C111 C112 C113 C114 -178.7(4) . . . . ?
C111 C112 C117 C116 -178.3(5) . . . . ?
C109 N15 C113 C114 -179.5(4) . . . . ?
C109 N15 C113 C112 0.7(6) . . . . ?
C119 C118 C115 C114 -0.9(7) . . . . ?
C119 C118 C115 C116 178.1(5) . . . . ?
C120 N16 C114 C113 -179.6(4) . . . . ?
C120 N16 C114 C115 -0.7(6) . . . . ?
C115 C114 C113 N15 177.3(4) . . . . ?
C115 C114 C113 C112 -3.0(6) . . . . ?
C115 C118 C119 C120 -1.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Ni21
_database_code_depnum_ccdc_archive 'CCDC 2153347'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Cl2 N4 Ni O2, 2(C H4 O)'
_chemical_formula_sum            'C32 H30 Cl2 N4 Ni O4'
_chemical_formula_weight         664.21
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6177(5)
_cell_length_b                   11.7231(5)
_cell_length_c                   13.7986(6)
_cell_angle_alpha                87.0040(10)
_cell_angle_beta                 71.3220(10)
_cell_angle_gamma                71.0630(10)
_cell_volume                     1536.46(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      3.029
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8817.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.105
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4726
_reflns_number_total             7051
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C2(H2), C29(H29), C22(H22), C7(H7), C18(H18), C24(H24), C16(H16),
 C9(H9), C28(H28), C3(H3), C11(H11), C21(H21), C8(H8), C17(H17), C12(H12)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.16339(3) 0.20392(3) 0.69430(2) 0.04042(11) Uani 1 1 d . . . . .
Cl1 Cl -0.23775(10) -0.13529(9) 0.96503(7) 0.0860(3) Uani 1 1 d . . . . .
Cl2 Cl 0.57858(9) 0.33546(9) 0.93650(7) 0.0844(3) Uani 1 1 d . . . . .
O2 O 0.14608(17) 0.37002(15) 0.74723(13) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.18018(18) 0.03224(15) 0.65546(13) 0.0487(4) Uani 1 1 d . . . . .
N4 N 0.0061(2) 0.28205(18) 0.62783(15) 0.0414(5) Uani 1 1 d . . . . .
N1 N 0.0305(2) 0.16524(18) 0.83009(15) 0.0426(5) Uani 1 1 d . . . . .
N3 N 0.2797(2) 0.22846(18) 0.54741(15) 0.0419(5) Uani 1 1 d . . . . .
O3 O -0.0808(2) 0.56490(19) 0.76920(16) 0.0738(6) Uani 1 1 d . . . . .
H3A H -0.006711 0.509049 0.759055 0.111 Uiso 1 1 calc GR . . . .
N2 N 0.3302(2) 0.15454(18) 0.75206(15) 0.0441(5) Uani 1 1 d . . . . .
C6 C 0.0065(2) 0.0602(2) 0.81823(18) 0.0405(6) Uani 1 1 d . . . . .
C15 C 0.3428(2) 0.2520(2) 0.79299(17) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.0889(3) -0.0083(2) 0.72265(19) 0.0433(6) Uani 1 1 d . . . . .
C14 C 0.4481(3) 0.2396(2) 0.83848(18) 0.0459(6) Uani 1 1 d . . . . .
C25 C 0.0511(2) 0.3111(2) 0.53018(18) 0.0378(5) Uani 1 1 d . . . . .
O4 O 0.2860(3) -0.0600(4) 0.4585(2) 0.1285(12) Uani 1 1 d . U . . .
H4 H 0.253500 -0.033470 0.518372 0.193 Uiso 1 1 calc GR . . . .
C23 C 0.2059(2) 0.2828(2) 0.48548(18) 0.0398(6) Uani 1 1 d . . . . .
C10 C 0.2420(3) 0.3666(2) 0.78919(18) 0.0427(6) Uani 1 1 d . . . . .
C5 C -0.0925(3) 0.0213(2) 0.89526(19) 0.0463(6) Uani 1 1 d . . . . .
C26 C -0.0405(3) 0.3616(2) 0.4760(2) 0.0454(6) Uani 1 1 d . . . . .
H26 H -0.006133 0.381303 0.408636 0.055 Uiso 1 1 calc R . . . .
C2 C 0.0647(3) -0.1147(2) 0.7090(2) 0.0541(7) Uani 1 1 d . . . . .
H2 H 0.116478 -0.162245 0.648519 0.065 Uiso 1 1 calc R . . . .
C29 C -0.1322(3) 0.3054(3) 0.6719(2) 0.0520(7) Uani 1 1 d . . . . .
H29 H -0.164926 0.287472 0.740001 0.062 Uiso 1 1 calc R . . . .
C22 C 0.4201(3) 0.1987(3) 0.5113(2) 0.0521(7) Uani 1 1 d . . . . .
H22 H 0.472154 0.160244 0.553518 0.063 Uiso 1 1 calc R . . . .
C20 C 0.4161(3) 0.2803(3) 0.3501(2) 0.0562(7) Uani 1 1 d . . . . .
C7 C -0.0339(3) 0.2284(2) 0.9183(2) 0.0507(7) Uani 1 1 d . . . . .
H7 H -0.015513 0.298982 0.926634 0.061 Uiso 1 1 calc R . . . .
C19 C 0.4891(4) 0.3094(3) 0.2434(3) 0.0929(12) Uani 1 1 d . . . . .
H19A H 0.458208 0.278875 0.195077 0.139 Uiso 1 1 calc GR . . . .
H19B H 0.588956 0.272552 0.227385 0.139 Uiso 1 1 calc GR . . . .
H19C H 0.466764 0.395392 0.239706 0.139 Uiso 1 1 calc GR . . . .
C27 C -0.1840(3) 0.3834(2) 0.5214(2) 0.0494(7) Uani 1 1 d . . . . .
C18 C 0.5388(3) 0.1223(3) 0.8401(2) 0.0611(8) Uani 1 1 d . . . . .
H18 H 0.609520 0.109803 0.869359 0.073 Uiso 1 1 calc R . . . .
C24 C 0.2705(3) 0.3097(2) 0.3870(2) 0.0512(7) Uani 1 1 d . . . . .
H24 H 0.216813 0.347284 0.345661 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4175(3) 0.0470(3) 0.7551(2) 0.0566(7) Uani 1 1 d . . . . .
H16 H 0.408769 -0.019066 0.726687 0.068 Uiso 1 1 calc R . . . .
C9 C -0.1598(3) 0.0926(3) 0.9883(2) 0.0566(7) Uani 1 1 d . . . . .
H9 H -0.225389 0.070272 1.041648 0.068 Uiso 1 1 calc R . . . .
C4 C -0.1128(3) -0.0858(3) 0.8736(2) 0.0555(7) Uani 1 1 d . . . . .
C28 C -0.2283(3) 0.3546(3) 0.6219(2) 0.0566(7) Uani 1 1 d . . . . .
H28 H -0.323456 0.368434 0.655782 0.068 Uiso 1 1 calc R . . . .
C3 C -0.0357(3) -0.1520(3) 0.7842(2) 0.0612(8) Uani 1 1 d . . . . .
H3 H -0.050023 -0.223594 0.772608 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4513(3) 0.3459(3) 0.8792(2) 0.0523(7) Uani 1 1 d . . . . .
C11 C 0.2525(3) 0.4661(2) 0.8310(2) 0.0533(7) Uani 1 1 d . . . . .
H11 H 0.189127 0.542126 0.829545 0.064 Uiso 1 1 calc R . . . .
C21 C 0.4899(3) 0.2230(3) 0.4138(2) 0.0572(7) Uani 1 1 d . . . . .
H21 H 0.587464 0.200500 0.391205 0.069 Uiso 1 1 calc R . . . .
C8 C -0.1290(3) 0.1932(3) 0.9999(2) 0.0567(7) Uani 1 1 d . . . . .
H8 H -0.170874 0.238740 1.061932 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5231(3) 0.0277(3) 0.7992(2) 0.0670(8) Uani 1 1 d . . . . .
H17 H 0.582685 -0.050137 0.800549 0.080 Uiso 1 1 calc R . . . .
C12 C 0.3563(3) 0.4546(3) 0.8755(2) 0.0584(8) Uani 1 1 d . . . . .
H12 H 0.360653 0.523261 0.903351 0.070 Uiso 1 1 calc R . . . .
C30 C -0.2845(3) 0.4374(3) 0.4629(3) 0.0721(9) Uani 1 1 d . . . . .
H30A H -0.237486 0.468457 0.401160 0.108 Uiso 1 1 calc GR . . . .
H30B H -0.362922 0.501808 0.504276 0.108 Uiso 1 1 calc GR . . . .
H30C H -0.317543 0.376410 0.445896 0.108 Uiso 1 1 calc GR . . . .
C60 C -0.1714(4) 0.5599(3) 0.8667(3) 0.0925(12) Uani 1 1 d . . . . .
H60A H -0.200954 0.490389 0.868743 0.139 Uiso 1 1 calc GR . . . .
H60B H -0.252121 0.631670 0.882664 0.139 Uiso 1 1 calc GR . . . .
H60C H -0.123487 0.554199 0.916091 0.139 Uiso 1 1 calc GR . . . .
C61 C 0.1876(4) -0.0236(4) 0.4150(3) 0.1078(14) Uani 1 1 d . . . . .
H61A H 0.219578 -0.066915 0.349795 0.162 Uiso 1 1 calc GR . . . .
H61B H 0.166958 0.061342 0.405142 0.162 Uiso 1 1 calc GR . . . .
H61C H 0.104218 -0.038682 0.458043 0.162 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.0467(17) . ?
Ni1 O1 2.0466(17) . ?
Ni1 N4 2.0905(19) . ?
Ni1 N1 2.083(2) . ?
Ni1 N3 2.070(2) . ?
Ni1 N2 2.073(2) . ?
Cl1 C4 1.744(3) . ?
Cl2 C13 1.742(3) . ?
O2 C10 1.313(3) . ?
O1 C1 1.305(3) . ?
N4 C25 1.343(3) . ?
N4 C29 1.336(3) . ?
N1 C6 1.363(3) . ?
N1 C7 1.315(3) . ?
N3 C23 1.341(3) . ?
N3 C22 1.340(3) . ?
O3 C60 1.392(4) . ?
N2 C15 1.363(3) . ?
N2 C16 1.308(3) . ?
C6 C1 1.437(3) . ?
C6 C5 1.410(3) . ?
C15 C14 1.414(3) . ?
C15 C10 1.432(3) . ?
C1 C2 1.385(3) . ?
C14 C18 1.403(4) . ?
C14 C13 1.408(4) . ?
C25 C23 1.487(3) . ?
C25 C26 1.379(3) . ?
O4 C61 1.312(4) . ?
C23 C24 1.383(3) . ?
C10 C11 1.379(3) . ?
C5 C9 1.412(4) . ?
C5 C4 1.403(4) . ?
C26 C27 1.389(3) . ?
C2 C3 1.397(4) . ?
C29 C28 1.370(4) . ?
C22 C21 1.378(4) . ?
C20 C19 1.508(4) . ?
C20 C24 1.391(4) . ?
C20 C21 1.370(4) . ?
C7 C8 1.397(4) . ?
C27 C28 1.376(4) . ?
C27 C30 1.501(4) . ?
C18 C17 1.349(4) . ?
C16 C17 1.391(4) . ?
C9 C8 1.352(4) . ?
C4 C3 1.355(4) . ?
C13 C12 1.355(4) . ?
C11 C12 1.393(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 N4 91.13(7) . . ?
O2 Ni1 N1 95.20(7) . . ?
O2 Ni1 N3 92.31(7) . . ?
O2 Ni1 N2 80.38(7) . . ?
O1 Ni1 O2 174.38(7) . . ?
O1 Ni1 N4 92.68(7) . . ?
O1 Ni1 N1 80.32(7) . . ?
O1 Ni1 N3 92.50(7) . . ?
O1 Ni1 N2 96.26(8) . . ?
N1 Ni1 N4 95.63(8) . . ?
N3 Ni1 N4 78.25(8) . . ?
N3 Ni1 N1 170.41(8) . . ?
N3 Ni1 N2 95.65(8) . . ?
N2 Ni1 N4 169.40(8) . . ?
N2 Ni1 N1 91.48(8) . . ?
C10 O2 Ni1 113.38(15) . . ?
C1 O1 Ni1 112.65(15) . . ?
C25 N4 Ni1 115.45(15) . . ?
C29 N4 Ni1 127.03(17) . . ?
C29 N4 C25 117.5(2) . . ?
C6 N1 Ni1 110.97(15) . . ?
C7 N1 Ni1 129.81(19) . . ?
C7 N1 C6 119.1(2) . . ?
C23 N3 Ni1 116.08(15) . . ?
C22 N3 Ni1 125.59(18) . . ?
C22 N3 C23 118.3(2) . . ?
C15 N2 Ni1 111.67(16) . . ?
C16 N2 Ni1 129.22(19) . . ?
C16 N2 C15 119.1(2) . . ?
N1 C6 C1 115.8(2) . . ?
N1 C6 C5 121.9(2) . . ?
C5 C6 C1 122.3(2) . . ?
N2 C15 C14 121.6(2) . . ?
N2 C15 C10 116.3(2) . . ?
C14 C15 C10 122.1(2) . . ?
O1 C1 C6 118.9(2) . . ?
O1 C1 C2 124.5(2) . . ?
C2 C1 C6 116.5(2) . . ?
C18 C14 C15 117.1(3) . . ?
C18 C14 C13 125.9(2) . . ?
C13 C14 C15 117.0(2) . . ?
N4 C25 C23 114.9(2) . . ?
N4 C25 C26 121.9(2) . . ?
C26 C25 C23 123.1(2) . . ?
N3 C23 C25 115.2(2) . . ?
N3 C23 C24 121.9(2) . . ?
C24 C23 C25 122.9(2) . . ?
O2 C10 C15 118.3(2) . . ?
O2 C10 C11 124.6(2) . . ?
C11 C10 C15 117.1(2) . . ?
C6 C5 C9 116.8(3) . . ?
C4 C5 C6 117.3(2) . . ?
C4 C5 C9 125.9(3) . . ?
C25 C26 C27 120.4(2) . . ?
C1 C2 C3 121.4(3) . . ?
N4 C29 C28 123.3(2) . . ?
N3 C22 C21 122.2(3) . . ?
C24 C20 C19 120.9(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 C24 117.4(2) . . ?
N1 C7 C8 122.3(3) . . ?
C26 C27 C30 120.8(3) . . ?
C28 C27 C26 116.9(2) . . ?
C28 C27 C30 122.3(2) . . ?
C17 C18 C14 119.9(3) . . ?
C23 C24 C20 119.9(2) . . ?
N2 C16 C17 122.5(3) . . ?
C8 C9 C5 120.1(3) . . ?
C5 C4 Cl1 119.0(2) . . ?
C3 C4 Cl1 119.7(2) . . ?
C3 C4 C5 121.3(3) . . ?
C29 C28 C27 120.0(2) . . ?
C4 C3 C2 121.2(3) . . ?
C14 C13 Cl2 118.8(2) . . ?
C12 C13 Cl2 120.1(2) . . ?
C12 C13 C14 121.1(2) . . ?
C10 C11 C12 121.1(3) . . ?
C20 C21 C22 120.3(2) . . ?
C9 C8 C7 119.7(3) . . ?
C18 C17 C16 119.8(3) . . ?
C13 C12 C11 121.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ni19
_database_code_depnum_ccdc_archive 'CCDC 2153345'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2021-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 N4 Ni O2, 3(C H4 O)'
_chemical_formula_sum            'C35 H36 N4 Ni O5'
_chemical_formula_weight         651.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.7481(4)
_cell_length_b                   21.2938(8)
_cell_length_c                   12.5553(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.0463(15)
_cell_angle_gamma                90
_cell_volume                     3138.85(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.3949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            83593
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5532
_reflns_number_total             6404
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+1.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1416
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C23(H23), C21(H21), C32(H32), C9(H9), C22(H22), C29(H29),
 C8(H8), C28(H28), C2(H2), C12(H12), C30(H30), C18(H18), C19(H19), C13(H13),
 C31(H31), C14(H14)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C34(H34A,H34B,
 H34C), C33(H33A,H33B,H33C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ni2 Ni 0.43429(3) 0.31212(2) 0.12962(2) 0.02239(12) Uani 1 1 d . . . . .
O2 O 0.54976(15) 0.24975(8) 0.07751(15) 0.0279(4) Uani 1 1 d . . . . .
O1 O 0.32674(16) 0.37765(9) 0.18342(14) 0.0291(4) Uani 1 1 d . . . . .
O4 O 0.3933(2) 0.47720(10) 0.28945(18) 0.0451(5) Uani 1 1 d . . . . .
H4A H 0.375620 0.445571 0.252440 0.068 Uiso 1 1 calc GR . . . .
N4 N 0.52680(19) 0.32314(10) 0.27594(18) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.54751(18) 0.38381(10) 0.09030(17) 0.0259(4) Uani 1 1 d . . . . .
O5 O 0.7838(2) 0.24783(11) 0.0594(2) 0.0548(7) Uani 1 1 d . . . . .
H5 H 0.713149 0.253016 0.062421 0.082 Uiso 1 1 calc GR . . . .
N1 N 0.32022(18) 0.32231(10) -0.00884(18) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.35679(18) 0.22644(10) 0.18018(17) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.4644(3) 0.42397(14) -0.23970(19) 0.0620(7) Uani 1 1 d . . . . .
H3A H 0.504914 0.455721 -0.250135 0.093 Uiso 1 1 calc GR . . . .
C4 C 0.0460(2) 0.41018(14) -0.0187(3) 0.0390(7) Uani 1 1 d . . . . .
H4 H -0.017579 0.418554 -0.065396 0.047 Uiso 1 1 calc R . . . .
C26 C 0.6103(2) 0.36684(12) 0.2706(2) 0.0263(5) Uani 1 1 d . . . . .
C5 C 0.1355(2) 0.37221(13) -0.0531(2) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.0503(2) 0.43503(14) 0.0816(3) 0.0402(7) Uani 1 1 d . . . . .
H3 H -0.011510 0.459689 0.104726 0.048 Uiso 1 1 calc R . . . .
C25 C 0.6213(2) 0.39993(12) 0.1719(2) 0.0255(5) Uani 1 1 d . . . . .
C23 C 0.7112(2) 0.47712(13) 0.0644(2) 0.0357(6) Uani 1 1 d . . . . .
H23 H 0.766499 0.508976 0.054927 0.043 Uiso 1 1 calc R . . . .
C6 C 0.2300(2) 0.35964(12) 0.0176(2) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.2360(2) 0.38787(12) 0.1215(2) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.7048(2) 0.44637(13) 0.1628(2) 0.0312(6) Uani 1 1 d . . . . .
C21 C 0.5558(2) 0.41388(13) -0.0020(2) 0.0298(6) Uani 1 1 d . . . . .
H21 H 0.504751 0.403056 -0.059391 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5126(3) 0.29436(14) 0.3679(2) 0.0342(6) Uani 1 1 d . . . . .
H32 H 0.453007 0.264386 0.372166 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1391(3) 0.34574(15) -0.1559(2) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.078398 0.352921 -0.206434 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6846(2) 0.38100(14) 0.3580(2) 0.0339(6) Uani 1 1 d . . . . .
C11 C 0.5201(2) 0.19094(12) 0.0892(2) 0.0288(6) Uani 1 1 d . . . . .
C7 C 0.3197(2) 0.29845(13) -0.1070(2) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.6373(3) 0.46106(14) -0.0179(2) 0.0355(6) Uani 1 1 d . . . . .
H22 H 0.640992 0.481529 -0.084877 0.043 Uiso 1 1 calc R . . . .
C29 C 0.7801(3) 0.45949(15) 0.2535(3) 0.0411(7) Uani 1 1 d . . . . .
H29 H 0.837539 0.490617 0.247833 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2293(3) 0.31005(15) -0.1824(2) 0.0387(7) Uani 1 1 d . . . . .
H8 H 0.231981 0.292674 -0.251989 0.046 Uiso 1 1 calc R . . . .
C20 C 0.1993(3) 0.26901(16) 0.2806(3) 0.0433(7) Uani 1 1 d . . . . .
H20A H 0.250212 0.305050 0.291968 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.167518 0.256645 0.348600 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.137335 0.280537 0.230084 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.7703(3) 0.42835(16) 0.3460(3) 0.0435(8) Uani 1 1 d . . . . .
H28 H 0.820993 0.437849 0.404502 0.052 Uiso 1 1 calc R . . . .
C2 C 0.1448(3) 0.42462(14) 0.1510(3) 0.0361(6) Uani 1 1 d . . . . .
H2 H 0.146370 0.443197 0.219818 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4178(2) 0.17621(12) 0.1446(2) 0.0269(5) Uani 1 1 d . . . . .
C10 C 0.4173(3) 0.25880(17) -0.1391(2) 0.0427(7) Uani 1 1 d . . . . .
H10A H 0.485365 0.269915 -0.095727 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.431685 0.265997 -0.214494 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.399019 0.214415 -0.128061 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.2649(2) 0.21524(14) 0.2366(2) 0.0332(6) Uani 1 1 d . . . . .
C12 C 0.5833(3) 0.14060(14) 0.0514(2) 0.0347(6) Uani 1 1 d . . . . .
H12 H 0.649793 0.148695 0.012791 0.042 Uiso 1 1 calc R . . . .
C35 C 0.8377(3) 0.30565(16) 0.0628(3) 0.0491(8) Uani 1 1 d . . . . .
H35A H 0.802667 0.333324 0.008548 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.918621 0.300141 0.048790 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.829937 0.324419 0.133428 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.6680(3) 0.34860(16) 0.4538(2) 0.0423(7) Uani 1 1 d . . . . .
H30 H 0.716809 0.356313 0.514304 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2283(3) 0.15285(16) 0.2576(2) 0.0405(7) Uani 1 1 d . . . . .
H18 H 0.161816 0.146087 0.296932 0.049 Uiso 1 1 calc R . . . .
C19 C 0.2879(3) 0.10304(14) 0.2219(2) 0.0388(7) Uani 1 1 d . . . . .
H19 H 0.263043 0.061524 0.236199 0.047 Uiso 1 1 calc R . . . .
C13 C 0.5502(3) 0.07803(14) 0.0696(2) 0.0401(7) Uani 1 1 d . . . . .
H13 H 0.594874 0.044866 0.042551 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3764(4) 0.46408(18) 0.3971(3) 0.0559(9) Uani 1 1 d . . . . .
H34A H 0.305616 0.440290 0.403640 0.084 Uiso 1 1 calc GR . . . .
H34B H 0.371353 0.503541 0.436828 0.084 Uiso 1 1 calc GR . . . .
H34C H 0.440546 0.439245 0.426135 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.3869(3) 0.11290(14) 0.1634(2) 0.0342(6) Uani 1 1 d . . . . .
C31 C 0.5815(3) 0.30605(15) 0.4597(2) 0.0415(7) Uani 1 1 d . . . . .
H31 H 0.568100 0.284748 0.524557 0.050 Uiso 1 1 calc R . . . .
C33 C 0.4118(4) 0.4054(2) -0.3349(3) 0.0649(11) Uani 1 1 d . . . . .
H33A H 0.469722 0.397263 -0.387443 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.360673 0.438762 -0.361180 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.367831 0.367038 -0.323462 0.097 Uiso 1 1 calc GR . . . .
C14 C 0.4565(3) 0.06380(14) 0.1246(3) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.437187 0.021177 0.137183 0.050 Uiso 1 1 calc R . . . .


_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
Ni2 O2 2.0237(18) . ?
Ni2 O1 2.0152(18) . ?
Ni2 N4 2.114(2) . ?
Ni2 N3 2.095(2) . ?
Ni2 N1 2.168(2) . ?
Ni2 N2 2.145(2) . ?
O2 C11 1.310(3) . ?
O1 C1 1.314(3) . ?
O4 H4A 0.8400 . ?
O4 C34 1.401(4) . ?
N4 C26 1.355(3) . ?
N4 C32 1.323(4) . ?
N3 C25 1.362(3) . ?
N3 C21 1.330(3) . ?
O5 H5 0.8400 . ?
O5 C35 1.384(4) . ?
N1 C6 1.375(3) . ?
N1 C7 1.333(4) . ?
N2 C16 1.371(4) . ?
N2 C17 1.333(4) . ?
O3 H3A 0.8400 . ?
O3 C33 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C4 C3 1.365(5) . ?
C26 C25 1.436(4) . ?
C26 C27 1.409(4) . ?
C5 C6 1.422(3) . ?
C5 C9 1.411(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(4) . ?
C25 C24 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C23 C22 1.369(4) . ?
C6 C1 1.436(4) . ?
C1 C2 1.388(4) . ?
C24 C29 1.444(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.407(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.355(5) . ?
C27 C28 1.437(4) . ?
C27 C30 1.407(4) . ?
C11 C16 1.444(4) . ?
C11 C12 1.397(4) . ?
C7 C8 1.420(4) . ?
C7 C10 1.491(4) . ?
C22 H22 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.346(5) . ?
C8 H8 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C17 1.497(4) . ?
C28 H28 0.9500 . ?
C2 H2 0.9500 . ?
C16 C15 1.418(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 C18 1.424(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.355(5) . ?
C19 H19 0.9500 . ?
C19 C15 1.414(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C15 C14 1.424(5) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni2 N4 91.38(8) . . ?
O2 Ni2 N3 87.91(8) . . ?
O2 Ni2 N1 102.05(8) . . ?
O2 Ni2 N2 80.45(8) . . ?
O1 Ni2 O2 176.71(7) . . ?
O1 Ni2 N4 86.61(8) . . ?
O1 Ni2 N3 89.16(8) . . ?
O1 Ni2 N1 79.77(8) . . ?
O1 Ni2 N2 102.23(8) . . ?
N4 Ni2 N1 165.88(9) . . ?
N4 Ni2 N2 92.74(8) . . ?
N3 Ni2 N4 79.21(9) . . ?
N3 Ni2 N1 96.75(8) . . ?
N3 Ni2 N2 165.71(8) . . ?
N2 Ni2 N1 93.76(8) . . ?
C11 O2 Ni2 114.01(17) . . ?
C1 O1 Ni2 114.91(16) . . ?
C34 O4 H4A 109.5 . . ?
C26 N4 Ni2 112.59(18) . . ?
C32 N4 Ni2 129.04(19) . . ?
C32 N4 C26 118.4(2) . . ?
C25 N3 Ni2 113.49(17) . . ?
C21 N3 Ni2 128.53(18) . . ?
C21 N3 C25 118.0(2) . . ?
C35 O5 H5 109.5 . . ?
C6 N1 Ni2 108.90(16) . . ?
C7 N1 Ni2 133.29(19) . . ?
C7 N1 C6 117.8(2) . . ?
C16 N2 Ni2 109.55(17) . . ?
C17 N2 Ni2 132.0(2) . . ?
C17 N2 C16 118.4(2) . . ?
C33 O3 H3A 109.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
N4 C26 C25 117.8(2) . . ?
N4 C26 C27 122.5(3) . . ?
C27 C26 C25 119.6(2) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 C9 123.9(3) . . ?
C9 C5 C6 116.6(3) . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
N3 C25 C26 116.8(2) . . ?
N3 C25 C24 123.1(2) . . ?
C24 C25 C26 120.1(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
N1 C6 C5 123.3(2) . . ?
N1 C6 C1 116.6(2) . . ?
C5 C6 C1 120.0(2) . . ?
O1 C1 C6 118.7(2) . . ?
O1 C1 C2 123.6(3) . . ?
C2 C1 C6 117.7(2) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C29 118.9(3) . . ?
C23 C24 C29 123.7(3) . . ?
N3 C21 H21 118.7 . . ?
N3 C21 C22 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
N4 C32 H32 118.5 . . ?
N4 C32 C31 123.1(3) . . ?
C31 C32 H32 118.5 . . ?
C5 C9 H9 120.1 . . ?
C8 C9 C5 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C26 C27 C28 119.1(3) . . ?
C30 C27 C26 117.3(3) . . ?
C30 C27 C28 123.6(3) . . ?
O2 C11 C16 119.4(2) . . ?
O2 C11 C12 123.3(3) . . ?
C12 C11 C16 117.3(3) . . ?
N1 C7 C8 122.0(3) . . ?
N1 C7 C10 119.2(2) . . ?
C8 C7 C10 118.9(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C3 C2 H2 119.2 . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
N2 C16 C11 116.2(2) . . ?
N2 C16 C15 123.2(3) . . ?
C15 C16 C11 120.6(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C17 C20 119.8(3) . . ?
N2 C17 C18 121.4(3) . . ?
C18 C17 C20 118.8(3) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C30 H30 120.0 . . ?
C31 C30 C27 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C15 120.0(3) . . ?
C15 C19 H19 120.0 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C15 C14 119.2(3) . . ?
C19 C15 C16 116.6(3) . . ?
C19 C15 C14 124.2(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O2 C11 C16 -5.5(3) . . . . ?
Ni2 O2 C11 C12 175.1(2) . . . . ?
Ni2 O1 C1 C6 -9.0(3) . . . . ?
Ni2 O1 C1 C2 171.0(2) . . . . ?
Ni2 N4 C26 C25 2.2(3) . . . . ?
Ni2 N4 C26 C27 -178.5(2) . . . . ?
Ni2 N4 C32 C31 179.6(2) . . . . ?
Ni2 N3 C25 C26 -0.6(3) . . . . ?
Ni2 N3 C25 C24 179.4(2) . . . . ?
Ni2 N3 C21 C22 -179.3(2) . . . . ?
Ni2 N1 C6 C5 -175.5(2) . . . . ?
Ni2 N1 C6 C1 6.2(3) . . . . ?
Ni2 N1 C7 C8 176.1(2) . . . . ?
Ni2 N1 C7 C10 -4.4(4) . . . . ?
Ni2 N2 C16 C11 3.6(3) . . . . ?
Ni2 N2 C16 C15 -178.80(19) . . . . ?
Ni2 N2 C17 C20 -2.8(4) . . . . ?
Ni2 N2 C17 C18 178.19(19) . . . . ?
O2 C11 C16 N2 1.1(3) . . . . ?
O2 C11 C16 C15 -176.6(2) . . . . ?
O2 C11 C12 C13 177.5(3) . . . . ?
O1 C1 C2 C3 179.0(3) . . . . ?
N4 C26 C25 N3 -1.1(3) . . . . ?
N4 C26 C25 C24 178.8(2) . . . . ?
N4 C26 C27 C28 -179.5(3) . . . . ?
N4 C26 C27 C30 -1.2(4) . . . . ?
N4 C32 C31 C30 -0.7(5) . . . . ?
N3 C25 C24 C23 0.1(4) . . . . ?
N3 C25 C24 C29 -179.2(3) . . . . ?
N3 C21 C22 C23 -0.1(4) . . . . ?
N1 C6 C1 O1 1.3(4) . . . . ?
N1 C6 C1 C2 -178.6(2) . . . . ?
N1 C7 C8 C9 -0.7(5) . . . . ?
N2 C16 C15 C19 0.0(4) . . . . ?
N2 C16 C15 C14 -179.1(2) . . . . ?
N2 C17 C18 C19 1.2(4) . . . . ?
C4 C5 C6 N1 179.0(2) . . . . ?
C4 C5 C6 C1 -2.8(4) . . . . ?
C4 C5 C9 C8 179.5(3) . . . . ?
C4 C3 C2 C1 -1.3(5) . . . . ?
C26 N4 C32 C31 -1.4(4) . . . . ?
C26 C25 C24 C23 -179.9(2) . . . . ?
C26 C25 C24 C29 0.9(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C26 C27 C30 C31 -0.9(5) . . . . ?
C5 C4 C3 C2 1.7(5) . . . . ?
C5 C6 C1 O1 -177.0(2) . . . . ?
C5 C6 C1 C2 3.1(4) . . . . ?
C5 C9 C8 C7 0.8(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C9 -178.7(3) . . . . ?
C25 N3 C21 C22 0.1(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C30 178.1(3) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 -179.8(3) . . . . ?
C6 N1 C7 C8 -0.7(4) . . . . ?
C6 N1 C7 C10 178.8(3) . . . . ?
C6 C5 C9 C8 0.5(4) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
C24 C23 C22 C21 0.2(4) . . . . ?
C24 C29 C28 C27 -0.1(5) . . . . ?
C21 N3 C25 C26 179.9(2) . . . . ?
C21 N3 C25 C24 -0.1(4) . . . . ?
C32 N4 C26 C25 -177.0(2) . . . . ?
C32 N4 C26 C27 2.3(4) . . . . ?
C9 C5 C6 N1 -1.9(4) . . . . ?
C9 C5 C6 C1 176.3(2) . . . . ?
C27 C26 C25 N3 179.5(2) . . . . ?
C27 C26 C25 C24 -0.5(4) . . . . ?
C27 C30 C31 C32 1.8(5) . . . . ?
C11 C16 C15 C19 177.5(2) . . . . ?
C11 C16 C15 C14 -1.6(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C7 N1 C6 C5 2.0(4) . . . . ?
C7 N1 C6 C1 -176.3(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 C29 179.1(3) . . . . ?
C20 C17 C18 C19 -177.9(3) . . . . ?
C28 C27 C30 C31 177.3(3) . . . . ?
C16 N2 C17 C20 177.4(2) . . . . ?
C16 N2 C17 C18 -1.6(4) . . . . ?
C16 C11 C12 C13 -1.9(4) . . . . ?
C16 C15 C14 C13 -0.6(4) . . . . ?
C10 C7 C8 C9 179.8(3) . . . . ?
C17 N2 C16 C11 -176.5(2) . . . . ?
C17 N2 C16 C15 1.1(4) . . . . ?
C17 C18 C19 C15 0.0(4) . . . . ?
C12 C11 C16 N2 -179.5(2) . . . . ?
C12 C11 C16 C15 2.8(4) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C30 C27 C28 C29 -177.7(3) . . . . ?
C18 C19 C15 C16 -0.5(4) . . . . ?
C18 C19 C15 C14 178.5(3) . . . . ?
C19 C15 C14 C13 -179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ni6
_database_code_depnum_ccdc_archive 'CCDC 2153333'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 N4 Ni O6'
_chemical_formula_sum            'C30 H24 N4 Ni O6'
_chemical_formula_weight         595.22

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

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

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

_cell_length_a                   18.9427(10)
_cell_length_b                   9.0321(6)
_cell_length_c                   31.3833(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.266(5)
_cell_angle_gamma                90.00
_cell_volume                     5369.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3297
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.5230
_cell_measurement_theta_min      3.9250

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2464
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15311
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4732
_reflns_number_gt                3377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0673P)²+8.3557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00015(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1645
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.27620(3) 0.65802(6) 0.117328(15) 0.0404(2) Uani 1 1 d . . .
O1 O 0.3621(2) 0.3370(5) -0.04972(11) 0.0885(15) Uani 1 1 d . . .
O2 O 0.01670(19) 0.6974(5) -0.00430(11) 0.0857(14) Uani 1 1 d . . .
O3 O 0.30093(17) 0.8810(3) 0.10843(9) 0.0464(8) Uani 1 1 d . . .
O4 O 0.3870(2) 0.4165(4) 0.16128(13) 0.0690(10) Uani 1 1 d . . .
H4 H 0.3451 0.4205 0.1548 0.103 Uiso 1 1 calc R . .
O5 O 0.26108(17) 0.4455(3) 0.14027(9) 0.0490(8) Uani 1 1 d . . .
O6 O 0.2106(2) 0.9576(4) 0.16518(11) 0.0615(10) Uani 1 1 d . . .
H6 H 0.2359 0.9372 0.1449 0.092 Uiso 1 1 calc R . .
N1 N 0.31222(19) 0.5699(4) 0.05913(10) 0.0448(9) Uani 1 1 d . . .
N2 N 0.18633(18) 0.6704(4) 0.07815(11) 0.0425(9) Uani 1 1 d . . .
N3 N 0.3759(2) 0.6625(4) 0.14493(11) 0.0441(9) Uani 1 1 d . . .
N4 N 0.2186(2) 0.7069(4) 0.17222(10) 0.0432(9) Uani 1 1 d . . .
C1 C 0.2241(2) 0.4441(5) 0.17667(13) 0.0467(11) Uani 1 1 d . . .
C2 C 0.2083(3) 0.3153(6) 0.19897(16) 0.0619(15) Uani 1 1 d . . .
H2 H 0.2229 0.2242 0.1884 0.074 Uiso 1 1 calc R . .
C3 C 0.1707(3) 0.3215(7) 0.23719(17) 0.0718(17) Uani 1 1 d . . .
H3 H 0.1621 0.2343 0.2520 0.086 Uiso 1 1 calc R . .
C4 C 0.1466(3) 0.4510(8) 0.25307(16) 0.0719(18) Uani 1 1 d . . .
H4A H 0.1206 0.4516 0.2781 0.086 Uiso 1 1 calc R . .
C5 C 0.1606(3) 0.5849(6) 0.23179(13) 0.0542(13) Uani 1 1 d . . .
C6 C 0.1375(3) 0.7260(7) 0.24556(15) 0.0652(16) Uani 1 1 d . . .
H6A H 0.1105 0.7342 0.2702 0.078 Uiso 1 1 calc R . .
C7 C 0.1542(3) 0.8485(7) 0.22329(16) 0.0626(15) Uani 1 1 d . . .
H7 H 0.1385 0.9409 0.2322 0.075 Uiso 1 1 calc R . .
C8 C 0.1955(2) 0.8350(6) 0.18653(14) 0.0479(11) Uani 1 1 d . . .
C9 C 0.2002(2) 0.5795(5) 0.19388(12) 0.0428(11) Uani 1 1 d . . .
C10 C 0.3631(3) 0.9160(5) 0.12592(13) 0.0448(11) Uani 1 1 d . . .
C11 C 0.3898(3) 1.0581(6) 0.12756(16) 0.0608(14) Uani 1 1 d . . .
H11 H 0.3628 1.1356 0.1168 0.073 Uiso 1 1 calc R . .
C12 C 0.4562(3) 1.0889(7) 0.14495(19) 0.0737(17) Uani 1 1 d . . .
H12 H 0.4725 1.1861 0.1454 0.088 Uiso 1 1 calc R . .
C13 C 0.4977(3) 0.9793(8) 0.16128(18) 0.0751(17) Uani 1 1 d . . .
H13 H 0.5422 1.0015 0.1721 0.090 Uiso 1 1 calc R . .
C14 C 0.4727(3) 0.8306(7) 0.16165(16) 0.0618(14) Uani 1 1 d . . .
C15 C 0.5107(3) 0.7097(8) 0.1782(2) 0.0816(19) Uani 1 1 d . . .
H15 H 0.5560 0.7237 0.1891 0.098 Uiso 1 1 calc R . .
C16 C 0.4813(3) 0.5723(8) 0.17824(19) 0.0773(18) Uani 1 1 d . . .
H16 H 0.5062 0.4925 0.1895 0.093 Uiso 1 1 calc R . .
C17 C 0.4138(3) 0.5512(6) 0.16142(15) 0.0557(13) Uani 1 1 d . . .
C18 C 0.4054(2) 0.8012(5) 0.14465(13) 0.0439(11) Uani 1 1 d . . .
C19 C 0.3749(3) 0.5081(7) 0.05276(15) 0.0655(16) Uani 1 1 d . . .
H19 H 0.4091 0.5177 0.0739 0.079 Uiso 1 1 calc R . .
C20 C 0.3919(3) 0.4310(7) 0.01667(16) 0.081(2) Uani 1 1 d . . .
H20 H 0.4366 0.3894 0.0137 0.097 Uiso 1 1 calc R . .
C21 C 0.3423(3) 0.4154(6) -0.01529(15) 0.0619(15) Uani 1 1 d . . .
C22 C 0.3118(3) 0.3013(7) -0.08175(16) 0.0788(19) Uani 1 1 d . . .
H22A H 0.3348 0.2509 -0.1047 0.118 Uiso 1 1 calc R . .
H22B H 0.2904 0.3906 -0.0923 0.118 Uiso 1 1 calc R . .
H22C H 0.2760 0.2384 -0.0699 0.118 Uiso 1 1 calc R . .
C23 C 0.2768(2) 0.4817(5) -0.00985(13) 0.0468(11) Uani 1 1 d . . .
H23 H 0.2427 0.4772 -0.0312 0.056 Uiso 1 1 calc R . .
C24 C 0.2632(2) 0.5546(5) 0.02806(13) 0.0407(10) Uani 1 1 d . . .
C25 C 0.1935(2) 0.6215(5) 0.03774(12) 0.0388(10) Uani 1 1 d . . .
C26 C 0.1391(2) 0.6286(5) 0.00814(13) 0.0475(12) Uani 1 1 d . . .
H26 H 0.1457 0.5951 -0.0196 0.057 Uiso 1 1 calc R . .
C27 C 0.0748(3) 0.6862(7) 0.02057(14) 0.0603(15) Uani 1 1 d . . .
C28 C 0.0208(3) 0.6479(8) -0.04761(16) 0.091(2) Uani 1 1 d . . .
H28A H 0.0533 0.7092 -0.0630 0.137 Uiso 1 1 calc R . .
H28B H -0.0251 0.6543 -0.0606 0.137 Uiso 1 1 calc R . .
H28C H 0.0368 0.5471 -0.0482 0.137 Uiso 1 1 calc R . .
C29 C 0.0684(3) 0.7395(7) 0.06156(15) 0.0707(18) Uani 1 1 d . . .
H29 H 0.0262 0.7816 0.0706 0.085 Uiso 1 1 calc R . .
C30 C 0.1243(3) 0.7299(6) 0.08863(14) 0.0603(15) Uani 1 1 d . . .
H30 H 0.1191 0.7668 0.1161 0.072 Uiso 1 1 calc R . .


_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 O5 2.071(3) . ?
Ni1 N3 2.075(4) . ?
Ni1 O3 2.086(3) . ?
Ni1 N4 2.090(3) . ?
Ni1 N2 2.098(3) . ?
Ni1 N1 2.109(3) . ?
O1 C21 1.346(5) . ?
O1 C22 1.420(6) . ?
O2 C27 1.350(6) . ?
O2 C28 1.433(6) . ?
O3 C10 1.334(5) . ?
O4 C17 1.318(6) . ?
O4 H4 0.8200 . ?
O5 C1 1.343(5) . ?
O6 C8 1.326(6) . ?
O6 H6 0.8200 . ?
N1 C19 1.329(6) . ?
N1 C24 1.350(5) . ?
N2 C30 1.335(6) . ?
N2 C25 1.351(5) . ?
N3 C17 1.338(6) . ?
N3 C18 1.372(6) . ?
N4 C8 1.317(6) . ?
N4 C9 1.382(6) . ?
C1 C2 1.391(6) . ?
C1 C9 1.412(6) . ?
C2 C3 1.399(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(7) . ?
C4 H4A 0.9300 . ?
C5 C9 1.410(6) . ?
C5 C6 1.416(8) . ?
C6 C7 1.347(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(7) . ?
C7 H7 0.9300 . ?
C10 C11 1.381(6) . ?
C10 C18 1.435(6) . ?
C11 C12 1.397(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.423(8) . ?
C13 H13 0.9300 . ?
C14 C18 1.406(7) . ?
C14 C15 1.406(8) . ?
C15 C16 1.361(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(7) . ?
C20 H20 0.9300 . ?
C21 C23 1.389(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.485(6) . ?
C25 C26 1.386(6) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 C29 1.380(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.358(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni1 N3 90.00(14) . . ?
O5 Ni1 O3 166.61(12) . . ?
N3 Ni1 O3 80.37(14) . . ?
O5 Ni1 N4 80.55(13) . . ?
N3 Ni1 N4 97.43(14) . . ?
O3 Ni1 N4 91.42(14) . . ?
O5 Ni1 N2 98.05(14) . . ?
N3 Ni1 N2 168.01(14) . . ?
O3 Ni1 N2 92.98(13) . . ?
N4 Ni1 N2 92.68(13) . . ?
O5 Ni1 N1 89.83(14) . . ?
N3 Ni1 N1 94.09(14) . . ?
O3 Ni1 N1 100.06(14) . . ?
N4 Ni1 N1 164.95(15) . . ?
N2 Ni1 N1 77.15(13) . . ?
C21 O1 C22 119.9(4) . . ?
C27 O2 C28 118.5(4) . . ?
C10 O3 Ni1 111.8(3) . . ?
C17 O4 H4 109.5 . . ?
C1 O5 Ni1 112.2(3) . . ?
C8 O6 H6 109.5 . . ?
C19 N1 C24 117.4(4) . . ?
C19 N1 Ni1 125.6(3) . . ?
C24 N1 Ni1 116.1(3) . . ?
C30 N2 C25 117.1(4) . . ?
C30 N2 Ni1 126.2(3) . . ?
C25 N2 Ni1 116.6(3) . . ?
C17 N3 C18 118.1(4) . . ?
C17 N3 Ni1 129.3(3) . . ?
C18 N3 Ni1 112.7(3) . . ?
C8 N4 C9 118.6(4) . . ?
C8 N4 Ni1 130.0(3) . . ?
C9 N4 Ni1 111.3(3) . . ?
O5 C1 C2 123.4(5) . . ?
O5 C1 C9 119.1(4) . . ?
C2 C1 C9 117.5(4) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C9 118.2(5) . . ?
C4 C5 C6 124.7(5) . . ?
C9 C5 C6 117.1(5) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N4 C8 O6 119.3(4) . . ?
N4 C8 C7 123.0(5) . . ?
O6 C8 C7 117.8(5) . . ?
N4 C9 C5 121.5(4) . . ?
N4 C9 C1 116.8(4) . . ?
C5 C9 C1 121.7(4) . . ?
O3 C10 C11 123.9(5) . . ?
O3 C10 C18 119.2(4) . . ?
C11 C10 C18 116.9(5) . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C18 C14 C15 117.1(5) . . ?
C18 C14 C13 118.4(6) . . ?
C15 C14 C13 124.5(6) . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
O4 C17 N3 119.1(5) . . ?
O4 C17 C16 118.7(5) . . ?
N3 C17 C16 122.2(5) . . ?
N3 C18 C14 122.6(5) . . ?
N3 C18 C10 115.8(4) . . ?
C14 C18 C10 121.5(5) . . ?
N1 C19 C20 123.5(4) . . ?
N1 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C21 119.5(5) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
O1 C21 C20 116.5(4) . . ?
O1 C21 C23 125.3(4) . . ?
C20 C21 C23 118.2(4) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C21 C23 H23 120.7 . . ?
N1 C24 C23 122.6(4) . . ?
N1 C24 C25 114.8(4) . . ?
C23 C24 C25 122.6(4) . . ?
N2 C25 C26 122.4(4) . . ?
N2 C25 C24 114.8(4) . . ?
C26 C25 C24 122.8(4) . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O2 C27 C29 116.0(4) . . ?
O2 C27 C26 125.6(4) . . ?
C29 C27 C26 118.4(4) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C27 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C27 C29 H29 120.4 . . ?
N2 C30 C29 123.9(4) . . ?
N2 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O5 0.82 1.67 2.486(5) 174.5 .
O6 H6 O3 0.82 1.76 2.571(4) 169.5 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_ni2
_database_code_depnum_ccdc_archive 'CCDC 2153329'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 Cl4 N4 Ni O2, C H4 O'
_chemical_formula_sum            'C45 H32 Cl4 N4 Ni O3'
_chemical_formula_weight         877.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   14.3136(3)
_cell_length_b                   15.6216(3)
_cell_length_c                   17.4536(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7650(10)
_cell_angle_gamma                90.00
_cell_volume                     3875.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6178
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      74.15

_exptl_crystal_description       block
_exptl_crystal_colour            GREEN
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_T_max  0.6683
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.1055.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21163
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         74.69
_reflns_number_total             12711
_reflns_number_gt                10418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+1.4546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_number_reflns         12711
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1556
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -1.01580(6) 0.41743(7) -0.38299(5) 0.0800(3) Uani 1 1 d . . .
O1 O -1.1120(3) 0.3230(3) -0.3941(2) 0.0915(12) Uani 1 1 d . . .
N1 N -1.0713(4) 0.4367(4) -0.5016(3) 0.0953(15) Uani 1 1 d . . .
C1 C -1.1674(4) 0.3272(5) -0.4576(4) 0.099(2) Uani 1 1 d . . .
Cl1 Cl -1.26753(12) 0.19693(14) -0.40446(15) 0.1262(7) Uani 1 1 d . . .
Ni2 Ni -0.39501(6) 0.30664(6) -0.11167(6) 0.0802(3) Uani 1 1 d . . .
C2 C -1.2488(5) 0.2739(5) -0.4713(5) 0.111(3) Uani 1 1 d . . .
N2 N -1.0955(3) 0.5260(3) -0.3496(3) 0.0783(11) Uani 1 1 d . . .
O2 O -0.9122(3) 0.5051(3) -0.3674(3) 0.0921(11) Uani 1 1 d . . .
Cl2 Cl -1.3777(2) 0.3530(2) -0.67418(17) 0.1890(15) Uani 1 1 d . . .
O3 O -0.4916(3) 0.2153(3) -0.1003(3) 0.0873(11) Uani 1 1 d . . .
Cl3 Cl -0.76121(12) 0.63596(13) -0.34395(12) 0.1094(5) Uani 1 1 d . . .
N3 N -0.9153(3) 0.3241(3) -0.3984(3) 0.0764(11) Uani 1 1 d . . .
C3 C -1.3110(6) 0.2833(7) -0.5382(6) 0.130(3) Uani 1 1 d . . .
H3 H -1.3642 0.2467 -0.5468 0.156 Uiso 1 1 calc R . .
O4 O -0.3074(2) 0.4061(2) -0.1258(2) 0.0777(9) Uani 1 1 d . . .
Cl4 Cl -1.04571(14) 0.85045(11) -0.30339(11) 0.1083(5) Uani 1 1 d . . .
C4 C -1.2970(6) 0.3451(8) -0.5928(6) 0.131(4) Uani 1 1 d . . .
N4 N -0.9771(3) 0.3807(3) -0.2704(2) 0.0745(11) Uani 1 1 d . . .
Cl5 Cl -0.40131(12) -0.12222(11) -0.22119(10) 0.0967(4) Uani 1 1 d . . .
N5 N -0.3205(3) 0.1938(3) -0.1468(3) 0.0858(13) Uani 1 1 d . . .
C5 C -1.2150(6) 0.3966(6) -0.5843(5) 0.119(3) Uani 1 1 d . . .
Cl6 Cl -0.63881(10) 0.08138(11) -0.09031(10) 0.0959(4) Uani 1 1 d . . .
N6 N -0.3246(3) 0.3174(3) 0.0042(3) 0.0810(12) Uani 1 1 d . . .
C6 C -1.1517(5) 0.3879(5) -0.5155(4) 0.0908(18) Uani 1 1 d . . .
Cl7 Cl -0.18021(10) 0.55552(10) -0.14181(8) 0.0851(4) Uani 1 1 d . . .
N7 N -0.5072(3) 0.3881(3) -0.0949(3) 0.0763(11) Uani 1 1 d . . .
C7 C -1.0508(6) 0.4910(6) -0.5542(4) 0.112(2) Uani 1 1 d . . .
Cl8 Cl -0.07064(12) 0.50692(13) 0.15953(9) 0.1016(5) Uani 1 1 d . . .
N8 N -0.4553(3) 0.3272(3) -0.2247(3) 0.0791(12) Uani 1 1 d . . .
C8 C -1.1114(8) 0.5015(7) -0.6246(5) 0.130(3) Uani 1 1 d . . .
H8 H -1.0955 0.5409 -0.6624 0.156 Uiso 1 1 calc R . .
C9 C -1.1931(9) 0.4544(8) -0.6377(5) 0.139(4) Uani 1 1 d . . .
H9 H -1.2342 0.4623 -0.6840 0.167 Uiso 1 1 calc R . .
C10 C -0.9636(7) 0.5415(6) -0.5407(5) 0.131(3) Uani 1 1 d . . .
H10A H -0.9355 0.5468 -0.5891 0.197 Uiso 1 1 calc R . .
H10B H -0.9192 0.5128 -0.5021 0.197 Uiso 1 1 calc R . .
H10C H -0.9780 0.5986 -0.5221 0.197 Uiso 1 1 calc R . .
C11 C -1.2462(4) 0.4566(5) -0.3356(4) 0.0916(17) Uani 1 1 d . . .
H11A H -1.2809 0.4470 -0.3867 0.137 Uiso 1 1 calc R . .
H11B H -1.2908 0.4649 -0.2978 0.137 Uiso 1 1 calc R . .
H11C H -1.2065 0.4067 -0.3209 0.137 Uiso 1 1 calc R . .
C12 C -1.1854(4) 0.5349(4) -0.3377(3) 0.0815(15) Uani 1 1 d . . .
C13 C -1.2230(4) 0.6153(4) -0.3243(3) 0.0853(16) Uani 1 1 d . . .
H13 H -1.2879 0.6203 -0.3182 0.102 Uiso 1 1 calc R . .
C14 C -1.1680(4) 0.6861(4) -0.3198(3) 0.0863(15) Uani 1 1 d . . .
H14 H -1.1945 0.7405 -0.3111 0.104 Uiso 1 1 calc R . .
C15 C -1.0717(4) 0.6793(4) -0.3280(3) 0.0802(14) Uani 1 1 d . . .
C16 C -1.0380(4) 0.5964(4) -0.3436(3) 0.0773(14) Uani 1 1 d . . .
C17 C -0.9409(4) 0.5799(4) -0.3524(3) 0.0832(14) Uani 1 1 d . . .
C18 C -0.8816(5) 0.6512(5) -0.3414(4) 0.0944(18) Uani 1 1 d . . .
C19 C -0.9139(5) 0.7332(5) -0.3270(4) 0.0936(17) Uani 1 1 d . . .
H19 H -0.8709 0.7798 -0.3221 0.112 Uiso 1 1 calc R . .
C20 C -1.0068(5) 0.7474(4) -0.3198(4) 0.0907(17) Uani 1 1 d . . .
C21 C -0.8849(4) 0.2992(4) -0.4623(3) 0.0799(14) Uani 1 1 d . . .
H21 H -0.9126 0.3235 -0.5094 0.096 Uiso 1 1 calc R . .
C22 C -0.8141(4) 0.2389(4) -0.4649(3) 0.0813(15) Uani 1 1 d . . .
H22 H -0.7935 0.2241 -0.5129 0.098 Uiso 1 1 calc R . .
C23 C -0.7733(4) 0.2004(4) -0.3977(3) 0.0745(13) Uani 1 1 d . . .
C24 C -0.8108(4) 0.2215(3) -0.3279(3) 0.0723(12) Uani 1 1 d . . .
C25 C -0.8804(4) 0.2854(4) -0.3311(3) 0.0734(13) Uani 1 1 d . . .
C26 C -0.9136(4) 0.3153(4) -0.2630(3) 0.0727(12) Uani 1 1 d . . .
C27 C -0.8763(4) 0.2826(4) -0.1895(3) 0.0745(13) Uani 1 1 d . . .
C28 C -0.8151(4) 0.2106(4) -0.1902(3) 0.0795(14) Uani 1 1 d . . .
H28 H -0.7960 0.1819 -0.1430 0.095 Uiso 1 1 calc R . .
C29 C -0.7838(4) 0.1822(4) -0.2541(3) 0.0776(13) Uani 1 1 d . . .
H29 H -0.7423 0.1345 -0.2510 0.093 Uiso 1 1 calc R . .
C30 C -0.9049(4) 0.3233(4) -0.1220(3) 0.0752(13) Uani 1 1 d . . .
C31 C -0.9687(4) 0.3885(4) -0.1332(3) 0.0774(14) Uani 1 1 d . . .
H31 H -0.9891 0.4164 -0.0897 0.093 Uiso 1 1 calc R . .
C32 C -1.0048(4) 0.4150(4) -0.2080(3) 0.0777(13) Uani 1 1 d . . .
H32 H -1.0506 0.4593 -0.2136 0.093 Uiso 1 1 calc R . .
C33 C -0.6899(4) 0.1427(4) -0.4008(3) 0.0781(14) Uani 1 1 d . . .
C34 C -0.6867(4) 0.0871(4) -0.4619(3) 0.0846(15) Uani 1 1 d . . .
H34 H -0.7398 0.0826 -0.4998 0.102 Uiso 1 1 calc R . .
C35 C -0.6080(5) 0.0379(4) -0.4692(4) 0.0914(17) Uani 1 1 d . . .
H35 H -0.6068 0.0006 -0.5120 0.110 Uiso 1 1 calc R . .
C36 C -0.5317(5) 0.0433(5) -0.4138(4) 0.101(2) Uani 1 1 d . . .
H36 H -0.4774 0.0094 -0.4180 0.122 Uiso 1 1 calc R . .
C37 C -0.5340(4) 0.0976(5) -0.3525(4) 0.0904(17) Uani 1 1 d . . .
H37 H -0.4807 0.1009 -0.3146 0.108 Uiso 1 1 calc R . .
C38 C -0.6112(4) 0.1475(4) -0.3444(4) 0.0836(15) Uani 1 1 d . . .
H38 H -0.6115 0.1846 -0.3013 0.100 Uiso 1 1 calc R . .
C39 C -0.8655(4) 0.3010(4) -0.0419(3) 0.0806(14) Uani 1 1 d . . .
C40 C -0.7700(4) 0.2849(4) -0.0231(3) 0.0856(15) Uani 1 1 d . . .
H40 H -0.7297 0.2822 -0.0626 0.103 Uiso 1 1 calc R . .
C41 C -0.7329(5) 0.2725(5) 0.0550(4) 0.0983(19) Uani 1 1 d . . .
H41 H -0.6677 0.2620 0.0684 0.118 Uiso 1 1 calc R . .
C42 C -0.7925(6) 0.2760(5) 0.1108(4) 0.105(2) Uani 1 1 d . . .
H42 H -0.7681 0.2670 0.1632 0.126 Uiso 1 1 calc R . .
C43 C -0.8871(6) 0.2921(5) 0.0928(4) 0.106(2) Uani 1 1 d . . .
H43 H -0.9272 0.2952 0.1323 0.127 Uiso 1 1 calc R . .
C44 C -0.9231(5) 0.3038(4) 0.0164(4) 0.0903(16) Uani 1 1 d . . .
H44 H -0.9885 0.3140 0.0037 0.108 Uiso 1 1 calc R . .
C45 C -0.1680(5) 0.2560(5) -0.1631(6) 0.125(3) Uani 1 1 d . . .
H45A H -0.2003 0.3078 -0.1840 0.188 Uiso 1 1 calc R . .
H45B H -0.1162 0.2424 -0.1931 0.188 Uiso 1 1 calc R . .
H45C H -0.1430 0.2657 -0.1091 0.188 Uiso 1 1 calc R . .
C46 C -0.2363(4) 0.1827(4) -0.1679(4) 0.0948(18) Uani 1 1 d . . .
C47 C -0.2086(5) 0.1039(5) -0.1972(4) 0.0954(18) Uani 1 1 d . . .
H47 H -0.1478 0.0986 -0.2134 0.114 Uiso 1 1 calc R . .
C48 C -0.2669(4) 0.0357(4) -0.2025(4) 0.0887(16) Uani 1 1 d . . .
H48 H -0.2470 -0.0177 -0.2210 0.106 Uiso 1 1 calc R . .
C49 C -0.3572(4) 0.0450(4) -0.1804(3) 0.0827(15) Uani 1 1 d . . .
C50 C -0.3814(4) 0.1247(4) -0.1516(3) 0.0800(14) Uani 1 1 d . . .
C51 C -0.4719(4) 0.1418(4) -0.1249(3) 0.0805(14) Uani 1 1 d . . .
C52 C -0.5332(4) 0.0712(4) -0.1289(3) 0.0844(15) Uani 1 1 d . . .
C53 C -0.5112(4) -0.0082(4) -0.1585(3) 0.0844(15) Uani 1 1 d . . .
H53 H -0.5559 -0.0535 -0.1607 0.101 Uiso 1 1 calc R . .
C54 C -0.4260(4) -0.0215(4) -0.1843(3) 0.0828(15) Uani 1 1 d . . .
C55 C -0.4057(6) 0.2050(6) 0.0647(5) 0.121(3) Uani 1 1 d . . .
H55A H -0.4094 0.1825 0.1167 0.182 Uiso 1 1 calc R . .
H55B H -0.3873 0.1590 0.0314 0.182 Uiso 1 1 calc R . .
H55C H -0.4672 0.2277 0.0436 0.182 Uiso 1 1 calc R . .
C56 C -0.3346(4) 0.2745(4) 0.0685(4) 0.0886(16) Uani 1 1 d . . .
C57 C -0.2806(5) 0.2957(5) 0.1388(4) 0.0966(18) Uani 1 1 d . . .
H57 H -0.2900 0.2648 0.1842 0.116 Uiso 1 1 calc R . .
C58 C -0.2160(5) 0.3589(4) 0.1430(4) 0.0898(16) Uani 1 1 d . . .
H58 H -0.1794 0.3711 0.1907 0.108 Uiso 1 1 calc R . .
C59 C -0.2028(4) 0.4065(4) 0.0774(3) 0.0794(13) Uani 1 1 d . . .
C60 C -0.2597(4) 0.3834(4) 0.0078(3) 0.0759(13) Uani 1 1 d . . .
C61 C -0.2548(4) 0.4301(4) -0.0627(3) 0.0730(12) Uani 1 1 d . . .
C62 C -0.1914(4) 0.4958(4) -0.0588(3) 0.0785(13) Uani 1 1 d . . .
C63 C -0.1361(4) 0.5214(4) 0.0100(3) 0.0806(14) Uani 1 1 d . . .
H63 H -0.0959 0.5698 0.0101 0.097 Uiso 1 1 calc R . .
C64 C -0.1409(4) 0.4761(4) 0.0757(3) 0.0827(15) Uani 1 1 d . . .
C65 C -0.5293(4) 0.4203(4) -0.0298(3) 0.0781(13) Uani 1 1 d . . .
H65 H -0.4862 0.4128 0.0154 0.094 Uiso 1 1 calc R . .
C66 C -0.6119(4) 0.4647(4) -0.0235(3) 0.0773(14) Uani 1 1 d . . .
H66 H -0.6234 0.4876 0.0249 0.093 Uiso 1 1 calc R . .
C67 C -0.6783(4) 0.4756(4) -0.0880(3) 0.0766(13) Uani 1 1 d . . .
C68 C -0.6576(3) 0.4389(4) -0.1574(3) 0.0731(13) Uani 1 1 d . . .
C69 C -0.5697(3) 0.3972(3) -0.1594(3) 0.0728(12) Uani 1 1 d . . .
C70 C -0.5401(3) 0.3673(3) -0.2296(3) 0.0729(12) Uani 1 1 d . . .
C71 C -0.5974(3) 0.3803(4) -0.3011(3) 0.0742(12) Uani 1 1 d . . .
C72 C -0.6907(3) 0.4134(4) -0.2966(3) 0.0752(13) Uani 1 1 d . . .
H72 H -0.7334 0.4167 -0.3424 0.090 Uiso 1 1 calc R . .
C73 C -0.7189(3) 0.4393(4) -0.2307(3) 0.0737(13) Uani 1 1 d . . .
H73 H -0.7817 0.4591 -0.2312 0.088 Uiso 1 1 calc R . .
C74 C -0.5584(4) 0.3601(4) -0.3688(3) 0.0795(14) Uani 1 1 d . . .
C75 C -0.4686(4) 0.3235(4) -0.3615(4) 0.0873(16) Uani 1 1 d . . .
H75 H -0.4400 0.3096 -0.4064 0.105 Uiso 1 1 calc R . .
C76 C -0.4210(4) 0.3074(4) -0.2887(4) 0.0821(14) Uani 1 1 d . . .
H76 H -0.3609 0.2809 -0.2853 0.099 Uiso 1 1 calc R . .
C77 C -0.6080(4) 0.3742(4) -0.4487(3) 0.0807(14) Uani 1 1 d . . .
C78 C -0.6013(4) 0.3145(4) -0.5053(4) 0.0854(15) Uani 1 1 d . . .
H78 H -0.5655 0.2641 -0.4932 0.102 Uiso 1 1 calc R . .
C79 C -0.6452(4) 0.3256(5) -0.5793(4) 0.0946(18) Uani 1 1 d . . .
H79 H -0.6398 0.2836 -0.6180 0.114 Uiso 1 1 calc R . .
C80 C -0.6976(5) 0.3999(6) -0.5961(4) 0.102(2) Uani 1 1 d . . .
H80 H -0.7285 0.4085 -0.6468 0.123 Uiso 1 1 calc R . .
C81 C -0.7054(4) 0.4606(5) -0.5409(4) 0.0950(18) Uani 1 1 d . . .
H81 H -0.7421 0.5105 -0.5529 0.114 Uiso 1 1 calc R . .
C82 C -0.6599(4) 0.4491(4) -0.4679(4) 0.0876(16) Uani 1 1 d . . .
H82 H -0.6634 0.4922 -0.4300 0.105 Uiso 1 1 calc R . .
C83 C -0.7654(4) 0.5242(4) -0.0789(3) 0.0769(13) Uani 1 1 d . . .
C84 C -0.8039(4) 0.5834(4) -0.1345(3) 0.0781(13) Uani 1 1 d . . .
H84 H -0.7750 0.5926 -0.1801 0.094 Uiso 1 1 calc R . .
C85 C -0.8831(4) 0.6276(5) -0.1224(4) 0.0924(17) Uani 1 1 d . . .
H85 H -0.9101 0.6662 -0.1609 0.111 Uiso 1 1 calc R . .
C86 C -0.9239(4) 0.6178(4) -0.0567(4) 0.0935(18) Uani 1 1 d . . .
H86 H -0.9778 0.6509 -0.0492 0.112 Uiso 1 1 calc R . .
C87 C -0.8886(4) 0.5609(4) -0.0013(4) 0.0855(15) Uani 1 1 d . . .
H87 H -0.9178 0.5534 0.0444 0.103 Uiso 1 1 calc R . .
C88 C -0.8101(4) 0.5149(4) -0.0130(3) 0.0796(14) Uani 1 1 d . . .
H88 H -0.7854 0.4751 0.0253 0.096 Uiso 1 1 calc R . .
O5 O -0.4068(3) 0.5283(3) -0.2098(3) 0.1046(13) Uani 1 1 d . . .
O6 O -0.5091(9) 0.6255(9) -0.3638(7) 0.263(5) Uani 1 1 d . . .
H5B H -0.3633 0.5004 -0.1910 0.394 Uiso 1 1 d R . .
H6B H -0.5345 0.6776 -0.3647 0.394 Uiso 1 1 d R . .
C89 C -0.4300(6) 0.5893(6) -0.1609(6) 0.131(3) Uani 1 1 d U . .
H89A H -0.3763 0.6004 -0.1219 0.197 Uiso 1 1 calc R . .
H89B H -0.4837 0.5698 -0.1354 0.197 Uiso 1 1 calc R . .
H89C H -0.4469 0.6420 -0.1897 0.197 Uiso 1 1 calc R . .
C90 C -0.4668(8) 0.5500(8) -0.3564(6) 0.150(3) Uani 1 1 d U . .
H90A H -0.3993 0.5573 -0.3590 0.225 Uiso 1 1 calc R . .
H90B H -0.4933 0.5121 -0.3981 0.225 Uiso 1 1 calc R . .
H90C H -0.4766 0.5248 -0.3065 0.225 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.011(5) . ?
Ni1 O2 2.014(4) . ?
Ni1 N4 2.060(4) . ?
Ni1 N3 2.087(5) . ?
Ni1 N1 2.150(5) . ?
Ni1 N2 2.162(5) . ?
O1 C1 1.285(7) . ?
N1 C7 1.309(9) . ?
N1 C6 1.378(9) . ?
C1 C6 1.423(10) . ?
C1 C2 1.429(10) . ?
Cl1 C2 1.718(10) . ?
Ni2 O3 2.013(4) . ?
Ni2 O4 2.030(4) . ?
Ni2 N8 2.084(5) . ?
Ni2 N7 2.096(5) . ?
Ni2 N6 2.157(5) . ?
Ni2 N5 2.185(5) . ?
C2 C3 1.391(11) . ?
N2 C12 1.335(7) . ?
N2 C16 1.369(7) . ?
O2 C17 1.275(7) . ?
Cl2 C4 1.727(8) . ?
O3 C51 1.270(7) . ?
Cl3 C18 1.745(7) . ?
N3 C21 1.303(7) . ?
N3 C25 1.362(7) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9500 . ?
O4 C61 1.313(6) . ?
Cl4 C20 1.739(7) . ?
C4 C5 1.416(14) . ?
N4 C32 1.315(7) . ?
N4 C26 1.364(7) . ?
Cl5 C54 1.752(6) . ?
N5 C46 1.313(8) . ?
N5 C50 1.383(7) . ?
C5 C9 1.361(14) . ?
C5 C6 1.422(9) . ?
Cl6 C52 1.734(6) . ?
N6 C56 1.331(7) . ?
N6 C60 1.384(7) . ?
Cl7 C62 1.746(6) . ?
N7 C65 1.315(7) . ?
N7 C69 1.361(7) . ?
C7 C8 1.428(12) . ?
C7 C10 1.471(12) . ?
Cl8 C64 1.743(6) . ?
N8 C76 1.308(7) . ?
N8 C70 1.361(6) . ?
C8 C9 1.378(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.504(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.397(8) . ?
C13 C14 1.355(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(8) . ?
C14 H14 0.9500 . ?
C15 C20 1.409(9) . ?
C15 C16 1.420(8) . ?
C16 C17 1.440(8) . ?
C17 C18 1.399(9) . ?
C18 C19 1.396(10) . ?
C19 C20 1.367(10) . ?
C19 H19 0.9500 . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.425(7) . ?
C23 C33 1.503(8) . ?
C24 C25 1.408(8) . ?
C24 C29 1.438(8) . ?
C25 C26 1.411(7) . ?
C26 C27 1.424(7) . ?
C27 C28 1.427(8) . ?
C27 C30 1.440(7) . ?
C28 C29 1.326(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.366(8) . ?
C30 C39 1.485(8) . ?
C31 C32 1.409(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 C38 1.408(8) . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.368(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.384(8) . ?
C39 C40 1.390(8) . ?
C40 C41 1.417(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.502(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.407(9) . ?
C47 C48 1.350(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(8) . ?
C49 C54 1.427(9) . ?
C50 C51 1.453(8) . ?
C51 C52 1.405(8) . ?
C52 C53 1.394(9) . ?
C53 C54 1.365(9) . ?
C53 H53 0.9500 . ?
C55 C56 1.483(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.410(9) . ?
C57 C58 1.349(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(8) . ?
C58 H58 0.9500 . ?
C59 C64 1.405(8) . ?
C59 C60 1.428(8) . ?
C60 C61 1.438(8) . ?
C61 C62 1.367(8) . ?
C62 C63 1.416(8) . ?
C63 C64 1.356(8) . ?
C63 H63 0.9500 . ?
C65 C66 1.386(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.396(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(8) . ?
C67 C83 1.484(8) . ?
C68 C69 1.421(7) . ?
C68 C73 1.465(7) . ?
C69 C70 1.421(7) . ?
C70 C71 1.424(7) . ?
C71 C74 1.400(8) . ?
C71 C72 1.443(7) . ?
C72 C73 1.325(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.399(8) . ?
C74 C77 1.506(8) . ?
C75 C76 1.392(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.369(8) . ?
C77 C82 1.405(9) . ?
C78 C79 1.380(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.395(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.366(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.372(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C88 1.388(8) . ?
C83 C84 1.405(8) . ?
C84 C85 1.365(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.355(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.367(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.369(8) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
O5 C89 1.348(10) . ?
O5 H5B 0.7975 . ?
O6 C90 1.325(14) . ?
O6 H6B 0.8914 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 175.38(18) . . ?
O1 Ni1 N4 89.55(18) . . ?
O2 Ni1 N4 87.09(17) . . ?
O1 Ni1 N3 87.11(18) . . ?
O2 Ni1 N3 89.17(18) . . ?
N4 Ni1 N3 79.44(18) . . ?
O1 Ni1 N1 80.7(2) . . ?
O2 Ni1 N1 102.6(2) . . ?
N4 Ni1 N1 170.2(2) . . ?
N3 Ni1 N1 98.96(19) . . ?
O1 Ni1 N2 102.97(17) . . ?
O2 Ni1 N2 80.38(18) . . ?
N4 Ni1 N2 92.99(18) . . ?
N3 Ni1 N2 167.44(18) . . ?
N1 Ni1 N2 90.17(18) . . ?
C1 O1 Ni1 113.1(5) . . ?
C7 N1 C6 119.2(7) . . ?
C7 N1 Ni1 132.7(6) . . ?
C6 N1 Ni1 107.4(4) . . ?
O1 C1 C6 120.8(6) . . ?
O1 C1 C2 121.6(8) . . ?
C6 C1 C2 117.6(6) . . ?
O3 Ni2 O4 174.84(16) . . ?
O3 Ni2 N8 89.44(18) . . ?
O4 Ni2 N8 87.71(16) . . ?
O3 Ni2 N7 82.53(17) . . ?
O4 Ni2 N7 92.68(17) . . ?
N8 Ni2 N7 78.48(18) . . ?
O3 Ni2 N6 102.31(18) . . ?
O4 Ni2 N6 80.02(16) . . ?
N8 Ni2 N6 166.30(19) . . ?
N7 Ni2 N6 95.89(18) . . ?
O3 Ni2 N5 79.60(18) . . ?
O4 Ni2 N5 104.75(16) . . ?
N8 Ni2 N5 91.12(19) . . ?
N7 Ni2 N5 159.40(18) . . ?
N6 Ni2 N5 97.86(18) . . ?
C3 C2 C1 120.5(9) . . ?
C3 C2 Cl1 120.6(7) . . ?
C1 C2 Cl1 118.9(6) . . ?
C12 N2 C16 119.1(5) . . ?
C12 N2 Ni1 132.2(4) . . ?
C16 N2 Ni1 108.6(3) . . ?
C17 O2 Ni1 113.7(4) . . ?
C51 O3 Ni2 115.2(4) . . ?
C21 N3 C25 118.7(5) . . ?
C21 N3 Ni1 128.6(4) . . ?
C25 N3 Ni1 112.8(4) . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C61 O4 Ni2 114.7(3) . . ?
C3 C4 C5 120.6(8) . . ?
C3 C4 Cl2 118.5(9) . . ?
C5 C4 Cl2 120.7(10) . . ?
C32 N4 C26 119.3(5) . . ?
C32 N4 Ni1 127.1(4) . . ?
C26 N4 Ni1 113.6(3) . . ?
C46 N5 C50 118.2(5) . . ?
C46 N5 Ni2 132.8(4) . . ?
C50 N5 Ni2 108.8(4) . . ?
C9 C5 C4 124.0(9) . . ?
C9 C5 C6 117.9(9) . . ?
C4 C5 C6 118.1(9) . . ?
C56 N6 C60 118.4(5) . . ?
C56 N6 Ni2 131.8(4) . . ?
C60 N6 Ni2 109.7(4) . . ?
N1 C6 C5 122.1(8) . . ?
N1 C6 C1 116.2(5) . . ?
C5 C6 C1 121.7(8) . . ?
C65 N7 C69 118.3(4) . . ?
C65 N7 Ni2 128.3(4) . . ?
C69 N7 Ni2 112.8(4) . . ?
N1 C7 C8 120.9(9) . . ?
N1 C7 C10 119.5(7) . . ?
C8 C7 C10 119.6(8) . . ?
C76 N8 C70 118.5(5) . . ?
C76 N8 Ni2 128.1(4) . . ?
C70 N8 Ni2 113.4(4) . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C5 C9 C8 120.0(9) . . ?
C5 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 121.1(6) . . ?
N2 C12 C11 119.4(6) . . ?
C13 C12 C11 119.4(5) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C20 125.1(6) . . ?
C14 C15 C16 116.6(6) . . ?
C20 C15 C16 118.2(6) . . ?
N2 C16 C15 122.2(5) . . ?
N2 C16 C17 115.3(5) . . ?
C15 C16 C17 122.5(6) . . ?
O2 C17 C18 123.5(6) . . ?
O2 C17 C16 121.6(6) . . ?
C18 C17 C16 114.9(6) . . ?
C19 C18 C17 123.1(6) . . ?
C19 C18 Cl3 118.7(5) . . ?
C17 C18 Cl3 118.3(6) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 120.4(6) . . ?
C19 C20 Cl4 119.9(5) . . ?
C15 C20 Cl4 119.7(5) . . ?
N3 C21 C22 123.3(5) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 117.4(5) . . ?
C22 C23 C33 119.1(5) . . ?
C24 C23 C33 123.4(5) . . ?
C25 C24 C23 117.8(5) . . ?
C25 C24 C29 116.9(5) . . ?
C23 C24 C29 125.3(5) . . ?
N3 C25 C24 122.3(5) . . ?
N3 C25 C26 117.0(5) . . ?
C24 C25 C26 120.6(5) . . ?
N4 C26 C25 117.1(5) . . ?
N4 C26 C27 121.9(5) . . ?
C25 C26 C27 120.8(5) . . ?
C26 C27 C28 116.1(5) . . ?
C26 C27 C30 117.8(5) . . ?
C28 C27 C30 126.1(5) . . ?
C29 C28 C27 122.7(5) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C24 121.9(5) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
C31 C30 C27 117.5(5) . . ?
C31 C30 C39 118.8(5) . . ?
C27 C30 C39 123.6(5) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N4 C32 C31 122.3(5) . . ?
N4 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C38 118.5(6) . . ?
C34 C33 C23 120.3(5) . . ?
C38 C33 C23 121.1(5) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 119.4(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.8(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 119.0(6) . . ?
C37 C38 H38 120.5 . . ?
C33 C38 H38 120.5 . . ?
C44 C39 C40 119.1(5) . . ?
C44 C39 C30 119.4(6) . . ?
C40 C39 C30 121.2(5) . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.0(7) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 121.5(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 119.3(6) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 121.2(7) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 121.6(6) . . ?
N5 C46 C45 119.8(6) . . ?
C47 C46 C45 118.5(6) . . ?
C48 C47 C46 121.1(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 118.9(6) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 117.8(6) . . ?
C48 C49 C54 124.5(6) . . ?
C50 C49 C54 117.7(5) . . ?
N5 C50 C49 122.3(5) . . ?
N5 C50 C51 114.6(5) . . ?
C49 C50 C51 123.0(6) . . ?
O3 C51 C52 124.4(6) . . ?
O3 C51 C50 121.1(5) . . ?
C52 C51 C50 114.5(6) . . ?
C53 C52 C51 123.4(6) . . ?
C53 C52 Cl6 118.1(5) . . ?
C51 C52 Cl6 118.4(5) . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 120.9(6) . . ?
C53 C54 Cl5 118.9(5) . . ?
C49 C54 Cl5 120.2(5) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 C57 120.8(6) . . ?
N6 C56 C55 118.2(6) . . ?
C57 C56 C55 120.9(6) . . ?
C58 C57 C56 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C59 120.2(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C64 125.2(6) . . ?
C58 C59 C60 116.4(6) . . ?
C64 C59 C60 118.4(5) . . ?
N6 C60 C59 122.7(5) . . ?
N6 C60 C61 116.0(5) . . ?
C59 C60 C61 121.3(5) . . ?
O4 C61 C62 124.5(5) . . ?
O4 C61 C60 119.5(5) . . ?
C62 C61 C60 116.0(5) . . ?
C61 C62 C63 123.8(5) . . ?
C61 C62 Cl7 119.0(4) . . ?
C63 C62 Cl7 117.1(5) . . ?
C64 C63 C62 119.4(6) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C59 121.1(5) . . ?
C63 C64 Cl8 118.9(5) . . ?
C59 C64 Cl8 119.9(5) . . ?
N7 C65 C66 123.7(5) . . ?
N7 C65 H65 118.2 . . ?
C66 C65 H65 118.2 . . ?
C65 C66 C67 120.2(5) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C66 C67 C68 117.0(5) . . ?
C66 C67 C83 118.5(5) . . ?
C68 C67 C83 124.6(5) . . ?
C67 C68 C69 119.2(5) . . ?
C67 C68 C73 125.9(5) . . ?
C69 C68 C73 114.9(5) . . ?
N7 C69 C68 121.6(5) . . ?
N7 C69 C70 116.5(4) . . ?
C68 C69 C70 121.8(5) . . ?
N8 C70 C69 116.8(5) . . ?
N8 C70 C71 122.5(5) . . ?
C69 C70 C71 120.6(5) . . ?
C74 C71 C70 117.5(5) . . ?
C74 C71 C72 126.2(5) . . ?
C70 C71 C72 116.3(5) . . ?
C73 C72 C71 122.4(5) . . ?
C73 C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
C72 C73 C68 122.9(5) . . ?
C72 C73 H73 118.5 . . ?
C68 C73 H73 118.5 . . ?
C75 C74 C71 118.0(5) . . ?
C75 C74 C77 118.1(5) . . ?
C71 C74 C77 123.9(5) . . ?
C76 C75 C74 120.1(6) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
N8 C76 C75 123.0(5) . . ?
N8 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C78 C77 C82 118.4(6) . . ?
C78 C77 C74 120.2(6) . . ?
C82 C77 C74 121.4(6) . . ?
C77 C78 C79 121.8(6) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C78 C79 C80 118.4(7) . . ?
C78 C79 H79 120.8 . . ?
C80 C79 H79 120.8 . . ?
C81 C80 C79 121.1(7) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 119.7(7) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C81 C82 C77 120.6(7) . . ?
C81 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C88 C83 C84 117.4(5) . . ?
C88 C83 C67 120.7(5) . . ?
C84 C83 C67 121.9(5) . . ?
C85 C84 C83 119.4(6) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C86 C85 C84 121.5(6) . . ?
C86 C85 H85 119.2 . . ?
C84 C85 H85 119.2 . . ?
C85 C86 C87 120.8(6) . . ?
C85 C86 H86 119.6 . . ?
C87 C86 H86 119.6 . . ?
C86 C87 C88 118.5(6) . . ?
C86 C87 H87 120.8 . . ?
C88 C87 H87 120.8 . . ?
C87 C88 C83 122.4(6) . . ?
C87 C88 H88 118.8 . . ?
C83 C88 H88 118.8 . . ?
C89 O5 H5B 111.3 . . ?
C90 O6 H6B 174.7 . . ?
O5 C89 H89A 109.5 . . ?
O5 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
O5 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O6 C90 H90A 109.5 . . ?
O6 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O6 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ni1 O1 C1 -146(2) . . . . ?
N4 Ni1 O1 C1 170.9(4) . . . . ?
N3 Ni1 O1 C1 -109.6(4) . . . . ?
N1 Ni1 O1 C1 -10.1(4) . . . . ?
N2 Ni1 O1 C1 77.9(4) . . . . ?
O1 Ni1 N1 C7 -178.9(6) . . . . ?
O2 Ni1 N1 C7 -2.2(6) . . . . ?
N4 Ni1 N1 C7 -173.1(10) . . . . ?
N3 Ni1 N1 C7 -93.3(6) . . . . ?
N2 Ni1 N1 C7 78.0(6) . . . . ?
O1 Ni1 N1 C6 11.7(4) . . . . ?
O2 Ni1 N1 C6 -171.6(4) . . . . ?
N4 Ni1 N1 C6 17.4(13) . . . . ?
N3 Ni1 N1 C6 97.2(4) . . . . ?
N2 Ni1 N1 C6 -91.4(4) . . . . ?
Ni1 O1 C1 C6 6.7(7) . . . . ?
Ni1 O1 C1 C2 -170.6(5) . . . . ?
O1 C1 C2 C3 175.9(6) . . . . ?
C6 C1 C2 C3 -1.6(9) . . . . ?
O1 C1 C2 Cl1 -5.2(8) . . . . ?
C6 C1 C2 Cl1 177.4(5) . . . . ?
O1 Ni1 N2 C12 0.1(5) . . . . ?
O2 Ni1 N2 C12 -176.6(5) . . . . ?
N4 Ni1 N2 C12 -90.1(5) . . . . ?
N3 Ni1 N2 C12 -142.6(8) . . . . ?
N1 Ni1 N2 C12 80.6(5) . . . . ?
O1 Ni1 N2 C16 -177.2(3) . . . . ?
O2 Ni1 N2 C16 6.0(3) . . . . ?
N4 Ni1 N2 C16 92.6(4) . . . . ?
N3 Ni1 N2 C16 40.1(10) . . . . ?
N1 Ni1 N2 C16 -96.7(4) . . . . ?
O1 Ni1 O2 C17 -142(2) . . . . ?
N4 Ni1 O2 C17 -98.6(4) . . . . ?
N3 Ni1 O2 C17 -178.0(4) . . . . ?
N1 Ni1 O2 C17 83.0(4) . . . . ?
N2 Ni1 O2 C17 -5.0(4) . . . . ?
O4 Ni2 O3 C51 140.6(18) . . . . ?
N8 Ni2 O3 C51 84.1(4) . . . . ?
N7 Ni2 O3 C51 162.5(4) . . . . ?
N6 Ni2 O3 C51 -103.0(4) . . . . ?
N5 Ni2 O3 C51 -7.2(4) . . . . ?
O1 Ni1 N3 C21 91.8(5) . . . . ?
O2 Ni1 N3 C21 -91.0(5) . . . . ?
N4 Ni1 N3 C21 -178.2(5) . . . . ?
N1 Ni1 N3 C21 11.7(5) . . . . ?
N2 Ni1 N3 C21 -124.5(8) . . . . ?
O1 Ni1 N3 C25 -87.2(4) . . . . ?
O2 Ni1 N3 C25 90.1(4) . . . . ?
N4 Ni1 N3 C25 2.9(4) . . . . ?
N1 Ni1 N3 C25 -167.3(4) . . . . ?
N2 Ni1 N3 C25 56.5(10) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
Cl1 C2 C3 C4 -180.0(6) . . . . ?
O3 Ni2 O4 C61 115.8(19) . . . . ?
N8 Ni2 O4 C61 172.3(4) . . . . ?
N7 Ni2 O4 C61 94.0(4) . . . . ?
N6 Ni2 O4 C61 -1.5(3) . . . . ?
N5 Ni2 O4 C61 -97.1(4) . . . . ?
C2 C3 C4 C5 4.4(12) . . . . ?
C2 C3 C4 Cl2 -179.7(5) . . . . ?
O1 Ni1 N4 C32 -98.2(5) . . . . ?
O2 Ni1 N4 C32 84.9(5) . . . . ?
N3 Ni1 N4 C32 174.6(5) . . . . ?
N1 Ni1 N4 C32 -103.9(12) . . . . ?
N2 Ni1 N4 C32 4.7(5) . . . . ?
O1 Ni1 N4 C26 84.0(4) . . . . ?
O2 Ni1 N4 C26 -92.9(4) . . . . ?
N3 Ni1 N4 C26 -3.2(3) . . . . ?
N1 Ni1 N4 C26 78.3(12) . . . . ?
N2 Ni1 N4 C26 -173.1(4) . . . . ?
O3 Ni2 N5 C46 -178.2(6) . . . . ?
O4 Ni2 N5 C46 4.6(6) . . . . ?
N8 Ni2 N5 C46 92.5(6) . . . . ?
N7 Ni2 N5 C46 151.5(6) . . . . ?
N6 Ni2 N5 C46 -77.1(6) . . . . ?
O3 Ni2 N5 C50 7.2(4) . . . . ?
O4 Ni2 N5 C50 -169.9(4) . . . . ?
N8 Ni2 N5 C50 -82.0(4) . . . . ?
N7 Ni2 N5 C50 -23.0(8) . . . . ?
N6 Ni2 N5 C50 108.4(4) . . . . ?
C3 C4 C5 C9 175.4(8) . . . . ?
Cl2 C4 C5 C9 -0.3(11) . . . . ?
C3 C4 C5 C6 -5.0(11) . . . . ?
Cl2 C4 C5 C6 179.2(5) . . . . ?
O3 Ni2 N6 C56 3.3(6) . . . . ?
O4 Ni2 N6 C56 178.6(5) . . . . ?
N8 Ni2 N6 C56 151.8(7) . . . . ?
N7 Ni2 N6 C56 86.9(5) . . . . ?
N5 Ni2 N6 C56 -77.7(5) . . . . ?
O3 Ni2 N6 C60 -175.4(3) . . . . ?
O4 Ni2 N6 C60 -0.1(3) . . . . ?
N8 Ni2 N6 C60 -26.8(9) . . . . ?
N7 Ni2 N6 C60 -91.7(3) . . . . ?
N5 Ni2 N6 C60 103.6(4) . . . . ?
C7 N1 C6 C5 -2.0(9) . . . . ?
Ni1 N1 C6 C5 169.1(5) . . . . ?
C7 N1 C6 C1 177.0(6) . . . . ?
Ni1 N1 C6 C1 -11.8(6) . . . . ?
C9 C5 C6 N1 1.0(10) . . . . ?
C4 C5 C6 N1 -178.6(6) . . . . ?
C9 C5 C6 C1 -178.0(6) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
O1 C1 C6 N1 4.3(8) . . . . ?
C2 C1 C6 N1 -178.2(5) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C5 0.8(9) . . . . ?
O3 Ni2 N7 C65 92.1(5) . . . . ?
O4 Ni2 N7 C65 -89.8(5) . . . . ?
N8 Ni2 N7 C65 -177.0(5) . . . . ?
N6 Ni2 N7 C65 -9.6(5) . . . . ?
N5 Ni2 N7 C65 122.1(6) . . . . ?
O3 Ni2 N7 C69 -78.3(4) . . . . ?
O4 Ni2 N7 C69 99.8(4) . . . . ?
N8 Ni2 N7 C69 12.7(4) . . . . ?
N6 Ni2 N7 C69 -180.0(4) . . . . ?
N5 Ni2 N7 C69 -48.3(7) . . . . ?
C6 N1 C7 C8 1.3(9) . . . . ?
Ni1 N1 C7 C8 -167.1(5) . . . . ?
C6 N1 C7 C10 -178.2(6) . . . . ?
Ni1 N1 C7 C10 13.3(10) . . . . ?
O3 Ni2 N8 C76 -108.9(5) . . . . ?
O4 Ni2 N8 C76 75.4(5) . . . . ?
N7 Ni2 N8 C76 168.6(5) . . . . ?
N6 Ni2 N8 C76 101.8(9) . . . . ?
N5 Ni2 N8 C76 -29.3(5) . . . . ?
O3 Ni2 N8 C70 72.1(4) . . . . ?
O4 Ni2 N8 C70 -103.6(4) . . . . ?
N7 Ni2 N8 C70 -10.4(4) . . . . ?
N6 Ni2 N8 C70 -77.2(8) . . . . ?
N5 Ni2 N8 C70 151.7(4) . . . . ?
N1 C7 C8 C9 0.4(11) . . . . ?
C10 C7 C8 C9 179.9(8) . . . . ?
C4 C5 C9 C8 -179.7(7) . . . . ?
C6 C5 C9 C8 0.7(11) . . . . ?
C7 C8 C9 C5 -1.4(12) . . . . ?
C16 N2 C12 C13 4.1(8) . . . . ?
Ni1 N2 C12 C13 -173.0(4) . . . . ?
C16 N2 C12 C11 -173.3(5) . . . . ?
Ni1 N2 C12 C11 9.6(8) . . . . ?
N2 C12 C13 C14 -2.7(9) . . . . ?
C11 C12 C13 C14 174.8(6) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
C13 C14 C15 C20 -175.9(6) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C12 N2 C16 C15 -2.4(8) . . . . ?
Ni1 N2 C16 C15 175.3(4) . . . . ?
C12 N2 C16 C17 176.1(5) . . . . ?
Ni1 N2 C16 C17 -6.1(6) . . . . ?
C14 C15 C16 N2 -0.7(8) . . . . ?
C20 C15 C16 N2 177.5(5) . . . . ?
C14 C15 C16 C17 -179.2(5) . . . . ?
C20 C15 C16 C17 -0.9(8) . . . . ?
Ni1 O2 C17 C18 -178.3(5) . . . . ?
Ni1 O2 C17 C16 3.3(7) . . . . ?
N2 C16 C17 O2 2.4(8) . . . . ?
C15 C16 C17 O2 -179.1(5) . . . . ?
N2 C16 C17 C18 -176.2(5) . . . . ?
C15 C16 C17 C18 2.3(8) . . . . ?
O2 C17 C18 C19 178.3(6) . . . . ?
C16 C17 C18 C19 -3.1(9) . . . . ?
O2 C17 C18 Cl3 -3.1(9) . . . . ?
C16 C17 C18 Cl3 175.5(4) . . . . ?
C17 C18 C19 C20 2.5(11) . . . . ?
Cl3 C18 C19 C20 -176.0(5) . . . . ?
C18 C19 C20 C15 -0.9(10) . . . . ?
C18 C19 C20 Cl4 -179.0(5) . . . . ?
C14 C15 C20 C19 178.2(6) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C14 C15 C20 Cl4 -3.7(8) . . . . ?
C16 C15 C20 Cl4 178.2(4) . . . . ?
C25 N3 C21 C22 -4.3(9) . . . . ?
Ni1 N3 C21 C22 176.8(4) . . . . ?
N3 C21 C22 C23 1.5(9) . . . . ?
C21 C22 C23 C24 3.6(8) . . . . ?
C21 C22 C23 C33 -173.4(5) . . . . ?
C22 C23 C24 C25 -5.7(7) . . . . ?
C33 C23 C24 C25 171.2(5) . . . . ?
C22 C23 C24 C29 173.9(5) . . . . ?
C33 C23 C24 C29 -9.3(8) . . . . ?
C21 N3 C25 C24 1.9(8) . . . . ?
Ni1 N3 C25 C24 -179.0(4) . . . . ?
C21 N3 C25 C26 178.8(5) . . . . ?
Ni1 N3 C25 C26 -2.2(6) . . . . ?
C23 C24 C25 N3 3.1(8) . . . . ?
C29 C24 C25 N3 -176.5(5) . . . . ?
C23 C24 C25 C26 -173.6(5) . . . . ?
C29 C24 C25 C26 6.8(7) . . . . ?
C32 N4 C26 C25 -174.9(5) . . . . ?
Ni1 N4 C26 C25 3.0(6) . . . . ?
C32 N4 C26 C27 0.2(8) . . . . ?
Ni1 N4 C26 C27 178.2(4) . . . . ?
N3 C25 C26 N4 -0.6(7) . . . . ?
C24 C25 C26 N4 176.3(5) . . . . ?
N3 C25 C26 C27 -175.7(5) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
N4 C26 C27 C28 176.2(5) . . . . ?
C25 C26 C27 C28 -8.9(8) . . . . ?
N4 C26 C27 C30 -2.5(8) . . . . ?
C25 C26 C27 C30 172.5(5) . . . . ?
C26 C27 C28 C29 8.9(8) . . . . ?
C30 C27 C28 C29 -172.5(5) . . . . ?
C27 C28 C29 C24 -1.0(9) . . . . ?
C25 C24 C29 C28 -7.0(8) . . . . ?
C23 C24 C29 C28 173.4(5) . . . . ?
C26 C27 C30 C31 2.4(8) . . . . ?
C28 C27 C30 C31 -176.1(5) . . . . ?
C26 C27 C30 C39 -174.6(5) . . . . ?
C28 C27 C30 C39 6.9(9) . . . . ?
C27 C30 C31 C32 -0.3(8) . . . . ?
C39 C30 C31 C32 176.9(5) . . . . ?
C26 N4 C32 C31 2.2(8) . . . . ?
Ni1 N4 C32 C31 -175.5(4) . . . . ?
C30 C31 C32 N4 -2.1(8) . . . . ?
C22 C23 C33 C34 -40.0(8) . . . . ?
C24 C23 C33 C34 143.2(6) . . . . ?
C22 C23 C33 C38 136.3(6) . . . . ?
C24 C23 C33 C38 -40.5(8) . . . . ?
C38 C33 C34 C35 -1.1(9) . . . . ?
C23 C33 C34 C35 175.2(5) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C35 C36 C37 C38 0.1(11) . . . . ?
C36 C37 C38 C33 -0.3(10) . . . . ?
C34 C33 C38 C37 0.8(9) . . . . ?
C23 C33 C38 C37 -175.6(5) . . . . ?
C31 C30 C39 C44 37.9(8) . . . . ?
C27 C30 C39 C44 -145.1(6) . . . . ?
C31 C30 C39 C40 -136.2(6) . . . . ?
C27 C30 C39 C40 40.8(8) . . . . ?
C44 C39 C40 C41 -0.6(9) . . . . ?
C30 C39 C40 C41 173.5(6) . . . . ?
C39 C40 C41 C42 0.5(10) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C42 C43 C44 1.0(12) . . . . ?
C42 C43 C44 C39 -1.1(11) . . . . ?
C40 C39 C44 C43 0.9(10) . . . . ?
C30 C39 C44 C43 -173.3(6) . . . . ?
C50 N5 C46 C47 2.0(10) . . . . ?
Ni2 N5 C46 C47 -172.1(5) . . . . ?
C50 N5 C46 C45 -179.7(7) . . . . ?
Ni2 N5 C46 C45 6.2(10) . . . . ?
N5 C46 C47 C48 -2.0(11) . . . . ?
C45 C46 C47 C48 179.7(7) . . . . ?
C46 C47 C48 C49 1.8(10) . . . . ?
C47 C48 C49 C50 -1.7(9) . . . . ?
C47 C48 C49 C54 178.9(6) . . . . ?
C46 N5 C50 C49 -2.1(9) . . . . ?
Ni2 N5 C50 C49 173.4(5) . . . . ?
C46 N5 C50 C51 178.1(6) . . . . ?
Ni2 N5 C50 C51 -6.4(6) . . . . ?
C48 C49 C50 N5 1.9(9) . . . . ?
C54 C49 C50 N5 -178.7(5) . . . . ?
C48 C49 C50 C51 -178.3(5) . . . . ?
C54 C49 C50 C51 1.1(8) . . . . ?
Ni2 O3 C51 C52 -173.9(4) . . . . ?
Ni2 O3 C51 C50 6.0(7) . . . . ?
N5 C50 C51 O3 0.8(8) . . . . ?
C49 C50 C51 O3 -179.0(6) . . . . ?
N5 C50 C51 C52 -179.2(5) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
O3 C51 C52 C53 177.9(6) . . . . ?
C50 C51 C52 C53 -2.1(8) . . . . ?
O3 C51 C52 Cl6 -5.9(8) . . . . ?
C50 C51 C52 Cl6 174.2(4) . . . . ?
C51 C52 C53 C54 1.1(9) . . . . ?
Cl6 C52 C53 C54 -175.2(4) . . . . ?
C52 C53 C54 C49 1.2(9) . . . . ?
C52 C53 C54 Cl5 -179.9(4) . . . . ?
C48 C49 C54 C53 177.2(6) . . . . ?
C50 C49 C54 C53 -2.2(8) . . . . ?
C48 C49 C54 Cl5 -1.7(8) . . . . ?
C50 C49 C54 Cl5 178.9(4) . . . . ?
C60 N6 C56 C57 0.2(8) . . . . ?
Ni2 N6 C56 C57 -178.3(4) . . . . ?
C60 N6 C56 C55 178.8(6) . . . . ?
Ni2 N6 C56 C55 0.2(9) . . . . ?
N6 C56 C57 C58 -1.3(10) . . . . ?
C55 C56 C57 C58 -179.8(7) . . . . ?
C56 C57 C58 C59 1.6(10) . . . . ?
C57 C58 C59 C64 176.9(6) . . . . ?
C57 C58 C59 C60 -0.8(9) . . . . ?
C56 N6 C60 C59 0.5(8) . . . . ?
Ni2 N6 C60 C59 179.3(4) . . . . ?
C56 N6 C60 C61 -177.3(5) . . . . ?
Ni2 N6 C60 C61 1.5(5) . . . . ?
C58 C59 C60 N6 -0.2(8) . . . . ?
C64 C59 C60 N6 -178.1(5) . . . . ?
C58 C59 C60 C61 177.5(5) . . . . ?
C64 C59 C60 C61 -0.4(8) . . . . ?
Ni2 O4 C61 C62 -179.5(4) . . . . ?
Ni2 O4 C61 C60 3.0(6) . . . . ?
N6 C60 C61 O4 -3.1(7) . . . . ?
C59 C60 C61 O4 179.1(5) . . . . ?
N6 C60 C61 C62 179.2(5) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
O4 C61 C62 C63 179.3(5) . . . . ?
C60 C61 C62 C63 -3.1(8) . . . . ?
O4 C61 C62 Cl7 1.9(7) . . . . ?
C60 C61 C62 Cl7 179.5(4) . . . . ?
C61 C62 C63 C64 3.9(9) . . . . ?
Cl7 C62 C63 C64 -178.7(4) . . . . ?
C62 C63 C64 C59 -2.7(9) . . . . ?
C62 C63 C64 Cl8 178.7(4) . . . . ?
C58 C59 C64 C63 -176.6(6) . . . . ?
C60 C59 C64 C63 1.1(8) . . . . ?
C58 C59 C64 Cl8 1.9(8) . . . . ?
C60 C59 C64 Cl8 179.6(4) . . . . ?
C69 N7 C65 C66 -1.4(9) . . . . ?
Ni2 N7 C65 C66 -171.3(4) . . . . ?
N7 C65 C66 C67 1.4(9) . . . . ?
C65 C66 C67 C68 1.0(8) . . . . ?
C65 C66 C67 C83 -179.4(5) . . . . ?
C66 C67 C68 C69 -3.3(8) . . . . ?
C83 C67 C68 C69 177.2(5) . . . . ?
C66 C67 C68 C73 177.1(5) . . . . ?
C83 C67 C68 C73 -2.4(9) . . . . ?
C65 N7 C69 C68 -1.1(8) . . . . ?
Ni2 N7 C69 C68 170.3(4) . . . . ?
C65 N7 C69 C70 175.4(5) . . . . ?
Ni2 N7 C69 C70 -13.2(6) . . . . ?
C67 C68 C69 N7 3.5(8) . . . . ?
C73 C68 C69 N7 -176.8(5) . . . . ?
C67 C68 C69 C70 -172.8(5) . . . . ?
C73 C68 C69 C70 6.9(7) . . . . ?
C76 N8 C70 C69 -172.4(5) . . . . ?
Ni2 N8 C70 C69 6.7(6) . . . . ?
C76 N8 C70 C71 6.9(8) . . . . ?
Ni2 N8 C70 C71 -173.9(4) . . . . ?
N7 C69 C70 N8 4.5(7) . . . . ?
C68 C69 C70 N8 -179.0(5) . . . . ?
N7 C69 C70 C71 -174.9(5) . . . . ?
C68 C69 C70 C71 1.6(8) . . . . ?
N8 C70 C71 C74 -8.1(8) . . . . ?
C69 C70 C71 C74 171.3(5) . . . . ?
N8 C70 C71 C72 172.0(5) . . . . ?
C69 C70 C71 C72 -8.7(8) . . . . ?
C74 C71 C72 C73 -172.7(6) . . . . ?
C70 C71 C72 C73 7.2(8) . . . . ?
C71 C72 C73 C68 1.6(9) . . . . ?
C67 C68 C73 C72 171.0(6) . . . . ?
C69 C68 C73 C72 -8.6(8) . . . . ?
C70 C71 C74 C75 4.0(8) . . . . ?
C72 C71 C74 C75 -176.1(6) . . . . ?
C70 C71 C74 C77 -176.9(5) . . . . ?
C72 C71 C74 C77 3.0(9) . . . . ?
C71 C74 C75 C76 0.6(9) . . . . ?
C77 C74 C75 C76 -178.5(6) . . . . ?
C70 N8 C76 C75 -1.8(9) . . . . ?
Ni2 N8 C76 C75 179.2(4) . . . . ?
C74 C75 C76 N8 -1.9(10) . . . . ?
C75 C74 C77 C78 39.1(8) . . . . ?
C71 C74 C77 C78 -140.0(6) . . . . ?
C75 C74 C77 C82 -139.2(6) . . . . ?
C71 C74 C77 C82 41.7(8) . . . . ?
C82 C77 C78 C79 -1.1(8) . . . . ?
C74 C77 C78 C79 -179.5(5) . . . . ?
C77 C78 C79 C80 -0.1(9) . . . . ?
C78 C79 C80 C81 0.2(9) . . . . ?
C79 C80 C81 C82 0.9(10) . . . . ?
C80 C81 C82 C77 -2.2(9) . . . . ?
C78 C77 C82 C81 2.3(9) . . . . ?
C74 C77 C82 C81 -179.4(5) . . . . ?
C66 C67 C83 C88 -38.9(8) . . . . ?
C68 C67 C83 C88 140.6(6) . . . . ?
C66 C67 C83 C84 138.7(6) . . . . ?
C68 C67 C83 C84 -41.8(8) . . . . ?
C88 C83 C84 C85 -1.0(8) . . . . ?
C67 C83 C84 C85 -178.6(5) . . . . ?
C83 C84 C85 C86 2.1(9) . . . . ?
C84 C85 C86 C87 -2.1(10) . . . . ?
C85 C86 C87 C88 0.9(10) . . . . ?
C86 C87 C88 C83 0.2(9) . . . . ?
C84 C83 C88 C87 -0.1(8) . . . . ?
C67 C83 C88 C87 177.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6B Cl3 0.89 3.37 3.669(14) 102.6 .
O5 H5B O4 0.80 1.97 2.707(6) 152.8 .
O5 H5B Cl7 0.80 2.80 3.346(5) 128.0 .

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        74.69
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_Ni5
_database_code_depnum_ccdc_archive 'CCDC 2153332'
loop_
_audit_author_name
_audit_author_address
'shuhua zhang'
;Guangdong  university of petrochemical Technology
China
;
_audit_update_record             
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Cl4 N4 Ni O2'
_chemical_formula_sum            'C32 H24 Cl4 N4 Ni O2'
_chemical_formula_weight         697.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9012(2)
_cell_length_b                   11.3885(2)
_cell_length_c                   15.2431(3)
_cell_angle_alpha                77.0354(7)
_cell_angle_beta                 86.1617(8)
_cell_angle_gamma                75.3260(8)
_cell_volume                     1456.62(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7444
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.54
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    4.656
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.1135.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15179
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.894
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5298
_reflns_number_total             5868
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)²+0.1845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C27(H27), C24(H24), C29(H29), C21(H21), C9(H9), C22(H22), C19(H19),
 C4(H4), C14(H14), C3(H3), C13(H13)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C11(H11A,H11B,H11C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cl2 Cl 1.02158(7) 0.28564(6) 0.64120(4) 0.05482(18) Uani 1 1 d . . . . .
Cl3 Cl 0.25225(7) -0.23618(6) 0.84847(5) 0.0597(2) Uani 1 1 d . . . . .
Cl1 Cl 0.62312(8) 0.49590(6) 0.36952(4) 0.06000(19) Uani 1 1 d . . . . .
Cl4 Cl 0.72806(8) -0.61022(6) 0.79469(5) 0.0645(2) Uani 1 1 d . . . . .
O1 O 0.79237(18) 0.12909(15) 0.70858(11) 0.0477(4) Uani 1 1 d . . . . .
N3 N 0.5035(2) 0.15686(17) 0.81768(14) 0.0457(4) Uani 1 1 d . . . . .
O2 O 0.48105(19) -0.07949(15) 0.79314(12) 0.0482(4) Uani 1 1 d . . . . .
N4 N 0.7411(2) -0.03306(18) 0.87638(14) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.5446(2) 0.12314(19) 0.61855(14) 0.0484(4) Uani 1 1 d . . . . .
N2 N 0.7613(2) -0.14964(18) 0.71484(14) 0.0472(4) Uani 1 1 d . . . . .
C26 C 0.6777(3) 0.0367(2) 0.93681(17) 0.0464(5) Uani 1 1 d . . . . .
C25 C 0.5439(3) 0.1431(2) 0.90349(16) 0.0460(5) Uani 1 1 d . . . . .
C30 C 0.8642(3) -0.1279(2) 0.90251(18) 0.0497(5) Uani 1 1 d . . . . .
H30 H 0.908999 -0.178323 0.860959 0.060 Uiso 1 1 calc R . . . .
C28 C 0.8641(3) -0.0864(2) 1.04982(18) 0.0501(5) Uani 1 1 d . . . . .
C23 C 0.3401(3) 0.3210(2) 0.92323(18) 0.0502(5) Uani 1 1 d . . . . .
C18 C 0.4447(3) -0.2838(2) 0.81491(18) 0.0494(5) Uani 1 1 d . . . . .
C8 C 0.8473(3) 0.2914(2) 0.59213(17) 0.0493(5) Uani 1 1 d . . . . .
C27 C 0.7344(3) 0.0114(2) 1.02295(17) 0.0489(5) Uani 1 1 d . . . . .
H27 H 0.684821 0.060929 1.064154 0.059 Uiso 1 1 calc R . . . .
C5 C 0.5816(3) 0.2995(2) 0.50158(17) 0.0500(5) Uani 1 1 d . . . . .
C7 C 0.7595(3) 0.2073(2) 0.63326(17) 0.0469(5) Uani 1 1 d . . . . .
C24 C 0.4653(3) 0.2230(2) 0.95774(18) 0.0497(5) Uani 1 1 d . . . . .
H24 H 0.496822 0.210883 1.018109 0.060 Uiso 1 1 calc R . . . .
C10 C 0.6738(3) 0.3852(2) 0.46898(17) 0.0511(5) Uani 1 1 d . . . . .
C29 C 0.9297(3) -0.1565(2) 0.98687(18) 0.0509(5) Uani 1 1 d . . . . .
H29 H 1.018853 -0.223454 1.001633 0.061 Uiso 1 1 calc R . . . .
C6 C 0.6254(3) 0.2111(2) 0.58264(17) 0.0474(5) Uani 1 1 d . . . . .
C21 C 0.3825(3) 0.2499(2) 0.78498(18) 0.0479(5) Uani 1 1 d . . . . .
H21 H 0.352319 0.259776 0.724632 0.057 Uiso 1 1 calc R . . . .
C16 C 0.6839(3) -0.2396(2) 0.75213(16) 0.0462(5) Uani 1 1 d . . . . .
C2 C 0.4213(3) 0.1203(2) 0.57497(18) 0.0513(5) Uani 1 1 d . . . . .
C9 C 0.8044(3) 0.3807(2) 0.51301(18) 0.0521(5) Uani 1 1 d . . . . .
H9 H 0.865834 0.438018 0.489881 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5310(3) -0.1942(2) 0.78816(16) 0.0457(5) Uani 1 1 d . . . . .
C22 C 0.2992(3) 0.3328(2) 0.83546(19) 0.0516(5) Uani 1 1 d . . . . .
H22 H 0.213948 0.397619 0.809515 0.062 Uiso 1 1 calc R . . . .
C20 C 0.6549(3) -0.4517(2) 0.78903(18) 0.0513(5) Uani 1 1 d . . . . .
C19 C 0.5051(3) -0.4100(2) 0.81652(18) 0.0524(5) Uani 1 1 d . . . . .
H19 H 0.442141 -0.466982 0.836751 0.063 Uiso 1 1 calc R . . . .
C12 C 0.9017(3) -0.1839(2) 0.67868(18) 0.0506(5) Uani 1 1 d . . . . .
C4 C 0.4472(3) 0.2972(3) 0.45903(19) 0.0564(6) Uani 1 1 d . . . . .
H4 H 0.411145 0.356883 0.405676 0.068 Uiso 1 1 calc R . . . .
C15 C 0.7476(3) -0.3674(2) 0.75420(17) 0.0483(5) Uani 1 1 d . . . . .
C32 C 0.9290(3) -0.1134(3) 1.14185(19) 0.0565(6) Uani 1 1 d . . . . .
H32A H 1.023580 -0.083440 1.138728 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.953849 -0.203265 1.166333 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.852270 -0.071309 1.180995 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.2536(3) 0.4094(3) 0.9806(2) 0.0594(6) Uani 1 1 d . . . . .
H31A H 0.212827 0.362500 1.034848 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.167372 0.469785 0.946300 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.324528 0.453373 0.997968 0.089 Uiso 1 1 calc GR . . . .
C11 C 0.9834(3) -0.0863(3) 0.6330(2) 0.0630(7) Uani 1 1 d . . . . .
H11A H 0.918588 -0.028623 0.584367 0.094 Uiso 1 1 calc GR . . . .
H11B H 1.082655 -0.125917 0.607890 0.094 Uiso 1 1 calc GR . . . .
H11C H 1.002398 -0.040639 0.676757 0.094 Uiso 1 1 calc GR . . . .
C1 C 0.3364(3) 0.0209(3) 0.6102(2) 0.0599(6) Uani 1 1 d . . . . .
H1A H 0.407364 -0.060832 0.611837 0.090 Uiso 1 1 calc GR . . . .
H1B H 0.249131 0.032035 0.570729 0.090 Uiso 1 1 calc GR . . . .
H1C H 0.297185 0.026617 0.671134 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.9000(3) -0.4008(2) 0.71846(19) 0.0537(6) Uani 1 1 d . . . . .
H14 H 0.949383 -0.485528 0.719823 0.064 Uiso 1 1 calc R . . . .
C3 C 0.3694(3) 0.2086(3) 0.49517(19) 0.0563(6) Uani 1 1 d . . . . .
H3 H 0.279219 0.206108 0.466354 0.068 Uiso 1 1 calc R . . . .
C13 C 0.9744(3) -0.3105(3) 0.68230(19) 0.0550(6) Uani 1 1 d . . . . .
H13 H 1.076975 -0.332768 0.659079 0.066 Uiso 1 1 calc R . . . .
Ni1 Ni 0.63760(4) 0.02408(3) 0.74909(3) 0.04454(16) 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
Cl2 C8 1.747(2) . ?
Cl3 C18 1.740(2) . ?
Cl1 C10 1.742(3) . ?
Cl4 C20 1.742(2) . ?
O1 C7 1.285(3) . ?
O1 Ni1 2.0246(16) . ?
N3 C25 1.344(3) . ?
N3 C21 1.337(3) . ?
N3 Ni1 2.105(2) . ?
O2 C17 1.287(3) . ?
O2 Ni1 2.0338(16) . ?
N4 C26 1.352(3) . ?
N4 C30 1.339(3) . ?
N4 Ni1 2.099(2) . ?
N1 C6 1.374(3) . ?
N1 C2 1.331(3) . ?
N1 Ni1 2.158(2) . ?
N2 C16 1.375(3) . ?
N2 C12 1.333(3) . ?
N2 Ni1 2.164(2) . ?
C26 C25 1.490(3) . ?
C26 C27 1.381(4) . ?
C25 C24 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(4) . ?
C28 C27 1.396(3) . ?
C28 C29 1.390(4) . ?
C28 C32 1.490(4) . ?
C23 C24 1.396(4) . ?
C23 C22 1.378(4) . ?
C23 C31 1.511(3) . ?
C18 C17 1.402(3) . ?
C18 C19 1.396(3) . ?
C8 C7 1.402(3) . ?
C8 C9 1.396(4) . ?
C27 H27 0.9500 . ?
C5 C10 1.417(4) . ?
C5 C6 1.414(4) . ?
C5 C4 1.406(4) . ?
C7 C6 1.451(3) . ?
C24 H24 0.9500 . ?
C10 C9 1.364(4) . ?
C29 H29 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C16 C17 1.446(3) . ?
C16 C15 1.416(3) . ?
C2 C1 1.499(4) . ?
C2 C3 1.413(4) . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C20 C19 1.368(4) . ?
C20 C15 1.414(3) . ?
C19 H19 0.9500 . ?
C12 C11 1.497(4) . ?
C12 C13 1.414(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.363(4) . ?
C15 C14 1.419(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.357(4) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?

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
C7 O1 Ni1 114.25(14) . . ?
C25 N3 Ni1 115.42(15) . . ?
C21 N3 C25 118.0(2) . . ?
C21 N3 Ni1 126.58(17) . . ?
C17 O2 Ni1 113.63(14) . . ?
C26 N4 Ni1 115.54(16) . . ?
C30 N4 C26 117.4(2) . . ?
C30 N4 Ni1 126.98(17) . . ?
C6 N1 Ni1 109.06(15) . . ?
C2 N1 C6 118.8(2) . . ?
C2 N1 Ni1 131.83(18) . . ?
C16 N2 Ni1 108.92(15) . . ?
C12 N2 C16 118.8(2) . . ?
C12 N2 Ni1 131.37(16) . . ?
N4 C26 C25 115.3(2) . . ?
N4 C26 C27 122.2(2) . . ?
C27 C26 C25 122.5(2) . . ?
N3 C25 C26 115.7(2) . . ?
N3 C25 C24 122.1(2) . . ?
C24 C25 C26 122.2(2) . . ?
N4 C30 H30 118.3 . . ?
N4 C30 C29 123.4(2) . . ?
C29 C30 H30 118.3 . . ?
C27 C28 C32 121.2(2) . . ?
C29 C28 C27 117.0(2) . . ?
C29 C28 C32 121.8(2) . . ?
C24 C23 C31 120.8(2) . . ?
C22 C23 C24 117.2(2) . . ?
C22 C23 C31 122.0(2) . . ?
C17 C18 Cl3 118.62(18) . . ?
C19 C18 Cl3 117.90(18) . . ?
C19 C18 C17 123.5(2) . . ?
C7 C8 Cl2 119.01(19) . . ?
C9 C8 Cl2 117.16(18) . . ?
C9 C8 C7 123.8(2) . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C6 C5 C10 118.3(2) . . ?
C4 C5 C10 124.2(2) . . ?
C4 C5 C6 117.4(2) . . ?
O1 C7 C8 124.9(2) . . ?
O1 C7 C6 120.4(2) . . ?
C8 C7 C6 114.7(2) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C5 C10 Cl1 119.7(2) . . ?
C9 C10 Cl1 119.2(2) . . ?
C9 C10 C5 121.1(2) . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N1 C6 C5 122.4(2) . . ?
N1 C6 C7 115.6(2) . . ?
C5 C6 C7 122.0(2) . . ?
N3 C21 H21 118.6 . . ?
N3 C21 C22 122.8(2) . . ?
C22 C21 H21 118.6 . . ?
N2 C16 C17 115.2(2) . . ?
N2 C16 C15 122.7(2) . . ?
C15 C16 C17 122.1(2) . . ?
N1 C2 C1 119.7(2) . . ?
N1 C2 C3 121.2(2) . . ?
C3 C2 C1 119.0(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
O2 C17 C18 124.2(2) . . ?
O2 C17 C16 121.0(2) . . ?
C18 C17 C16 114.8(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C19 C20 Cl4 118.90(19) . . ?
C19 C20 C15 120.7(2) . . ?
C15 C20 Cl4 120.37(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
N2 C12 C11 119.4(2) . . ?
N2 C12 C13 121.2(2) . . ?
C13 C12 C11 119.5(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
C16 C15 C14 116.9(2) . . ?
C20 C15 C16 118.3(2) . . ?
C20 C15 C14 124.8(2) . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
O1 Ni1 N3 91.33(7) . . ?
O1 Ni1 O2 178.33(7) . . ?
O1 Ni1 N4 88.71(7) . . ?
O1 Ni1 N1 80.24(7) . . ?
O1 Ni1 N2 101.11(7) . . ?
N3 Ni1 N1 94.47(8) . . ?
N3 Ni1 N2 162.90(8) . . ?
O2 Ni1 N3 87.26(7) . . ?
O2 Ni1 N4 90.13(7) . . ?
O2 Ni1 N1 100.75(8) . . ?
O2 Ni1 N2 80.09(7) . . ?
N4 Ni1 N3 78.11(8) . . ?
N4 Ni1 N1 166.60(8) . . ?
N4 Ni1 N2 90.37(8) . . ?
N1 Ni1 N2 99.14(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C8 C7 O1 4.4(3) . . . . ?
Cl2 C8 C7 C6 -174.03(17) . . . . ?
Cl2 C8 C9 C10 176.49(19) . . . . ?
Cl3 C18 C17 O2 5.5(4) . . . . ?
Cl3 C18 C17 C16 -173.53(18) . . . . ?
Cl3 C18 C19 C20 178.7(2) . . . . ?
Cl1 C10 C9 C8 -179.18(19) . . . . ?
Cl4 C20 C19 C18 178.3(2) . . . . ?
Cl4 C20 C15 C16 -179.11(19) . . . . ?
Cl4 C20 C15 C14 2.7(4) . . . . ?
O1 C7 C6 N1 -3.1(3) . . . . ?
O1 C7 C6 C5 177.1(2) . . . . ?
N3 C25 C24 C23 0.1(3) . . . . ?
N3 C21 C22 C23 0.0(4) . . . . ?
N4 C26 C25 N3 -0.3(3) . . . . ?
N4 C26 C25 C24 179.5(2) . . . . ?
N4 C26 C27 C28 2.0(3) . . . . ?
N4 C30 C29 C28 1.7(4) . . . . ?
N1 C2 C3 C4 2.0(4) . . . . ?
N2 C16 C17 O2 -7.3(3) . . . . ?
N2 C16 C17 C18 171.8(2) . . . . ?
N2 C16 C15 C20 -176.1(2) . . . . ?
N2 C16 C15 C14 2.2(4) . . . . ?
N2 C12 C13 C14 3.6(4) . . . . ?
C26 N4 C30 C29 -0.8(3) . . . . ?
C26 C25 C24 C23 -179.7(2) . . . . ?
C25 N3 C21 C22 0.8(3) . . . . ?
C25 C26 C27 C28 -177.4(2) . . . . ?
C30 N4 C26 C25 178.33(19) . . . . ?
C30 N4 C26 C27 -1.0(3) . . . . ?
C8 C7 C6 N1 175.3(2) . . . . ?
C8 C7 C6 C5 -4.4(3) . . . . ?
C27 C26 C25 N3 179.0(2) . . . . ?
C27 C26 C25 C24 -1.2(3) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
C5 C10 C9 C8 -0.9(4) . . . . ?
C5 C4 C3 C2 0.6(4) . . . . ?
C7 C8 C9 C10 -3.2(4) . . . . ?
C24 C23 C22 C21 -0.7(3) . . . . ?
C10 C5 C6 N1 -178.9(2) . . . . ?
C10 C5 C6 C7 0.9(3) . . . . ?
C10 C5 C4 C3 178.4(2) . . . . ?
C29 C28 C27 C26 -1.0(3) . . . . ?
C6 N1 C2 C1 176.8(2) . . . . ?
C6 N1 C2 C3 -2.5(4) . . . . ?
C6 C5 C10 Cl1 -179.77(18) . . . . ?
C6 C5 C10 C9 1.9(4) . . . . ?
C6 C5 C4 C3 -2.4(4) . . . . ?
C21 N3 C25 C26 179.00(19) . . . . ?
C21 N3 C25 C24 -0.8(3) . . . . ?
C16 N2 C12 C11 176.4(2) . . . . ?
C16 N2 C12 C13 -3.3(4) . . . . ?
C16 C15 C14 C13 -1.9(4) . . . . ?
C2 N1 C6 C5 0.6(3) . . . . ?
C2 N1 C6 C7 -179.1(2) . . . . ?
C9 C8 C7 O1 -176.0(2) . . . . ?
C9 C8 C7 C6 5.7(3) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C17 C16 C15 C20 3.0(4) . . . . ?
C17 C16 C15 C14 -178.7(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C20 C15 C14 C13 176.3(3) . . . . ?
C19 C18 C17 O2 -174.2(2) . . . . ?
C19 C18 C17 C16 6.7(4) . . . . ?
C19 C20 C15 C16 2.7(4) . . . . ?
C19 C20 C15 C14 -175.5(3) . . . . ?
C12 N2 C16 C17 -178.8(2) . . . . ?
C12 N2 C16 C15 0.4(4) . . . . ?
C4 C5 C10 Cl1 -0.6(3) . . . . ?
C4 C5 C10 C9 -178.9(2) . . . . ?
C4 C5 C6 N1 1.9(4) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C15 C16 C17 O2 173.5(2) . . . . ?
C15 C16 C17 C18 -7.4(3) . . . . ?
C15 C20 C19 C18 -3.4(4) . . . . ?
C15 C14 C13 C12 -0.8(4) . . . . ?
C32 C28 C27 C26 178.7(2) . . . . ?
C32 C28 C29 C30 179.6(2) . . . . ?
C31 C23 C24 C25 -179.6(2) . . . . ?
C31 C23 C22 C21 179.6(2) . . . . ?
C11 C12 C13 C14 -176.1(3) . . . . ?
C1 C2 C3 C4 -177.3(3) . . . . ?
Ni1 O1 C7 C8 178.87(18) . . . . ?
Ni1 O1 C7 C6 -2.8(3) . . . . ?
Ni1 N3 C25 C26 0.3(2) . . . . ?
Ni1 N3 C25 C24 -179.46(17) . . . . ?
Ni1 N3 C21 C22 179.24(17) . . . . ?
Ni1 O2 C17 C18 179.7(2) . . . . ?
Ni1 O2 C17 C16 -1.3(3) . . . . ?
Ni1 N4 C26 C25 0.2(2) . . . . ?
Ni1 N4 C26 C27 -179.22(17) . . . . ?
Ni1 N4 C30 C29 177.14(17) . . . . ?
Ni1 N1 C6 C5 -173.44(18) . . . . ?
Ni1 N1 C6 C7 6.8(2) . . . . ?
Ni1 N1 C2 C1 -10.8(4) . . . . ?
Ni1 N1 C2 C3 169.92(19) . . . . ?
Ni1 N2 C16 C17 11.1(2) . . . . ?
Ni1 N2 C16 C15 -169.75(19) . . . . ?
Ni1 N2 C12 C11 -16.1(4) . . . . ?
Ni1 N2 C12 C13 164.26(19) . . . . ?

