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

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

data_120808
_database_code_depnum_ccdc_archive 'CCDC 2053871'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki Uniersity
Japan
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H58 Cl N2 Ni O10'
_chemical_formula_moiety         'C40 H58 Cl N2 Ni O10'
_chemical_formula_weight         821.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.4551(7)
_cell_length_b                   14.5863(9)
_cell_length_c                   15.9271(11)
_cell_angle_alpha                63.7131(18)
_cell_angle_beta                 71.4309(18)
_cell_angle_gamma                68.2716(15)
_cell_volume                     2178.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16294
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             874.00
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.972

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            21129
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9718
_reflns_number_gt                7106
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1599
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         9718
_refine_ls_number_parameters     532
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0935P)²+2.7010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.34260(3) 0.74442(3) 0.59506(3) 0.01905(13) Uani 1 1 d . . . . .
Cl1 Cl -0.24922(10) 0.72467(10) 0.67343(8) 0.0495(3) Uani 1 1 d . . . . .
O1 O 0.3385(2) 0.72484(17) 0.74205(16) 0.0217(5) Uani 1 1 d D . . . .
H1 H 0.397(4) 0.659(3) 0.767(4) 0.078(18) Uiso 1 1 d D . . . .
O2 O 0.3803(2) 0.74106(18) 0.46747(16) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.4828(2) 0.8224(2) 0.55966(18) 0.0287(5) Uani 1 1 d D . . . .
H6 H 0.524(5) 0.782(4) 0.611(3) 0.09(2) Uiso 1 1 d D . . . .
O4 O 0.4842(2) 0.59560(18) 0.63548(18) 0.0290(5) Uani 1 1 d D . . . .
H9 H 0.507(4) 0.573(3) 0.694(2) 0.047(13) Uiso 1 1 d D . . . .
O5 O 0.4979(3) 0.5342(2) 0.8248(3) 0.0499(8) Uani 1 1 d D . . . .
H2 H 0.560(5) 0.544(5) 0.844(5) 0.09(2) Uiso 1 1 d D . . . .
O6 O 0.6648(3) 0.5450(3) 0.9044(3) 0.0619(9) Uani 1 1 d D . . . .
O7 O -0.1874(3) 0.6666(3) 0.7551(2) 0.0686(11) Uani 1 1 d . . . . .
O8 O -0.2758(5) 0.8355(3) 0.6525(4) 0.0851(13) Uani 1 1 d . . . . .
O9 O -0.3642(3) 0.6962(3) 0.6961(3) 0.0637(10) Uani 1 1 d . . . . .
O10 O -0.1677(3) 0.6985(3) 0.5939(3) 0.0651(10) Uani 1 1 d . . . . .
N1 N 0.1966(2) 0.8823(2) 0.58117(19) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.1900(2) 0.67698(19) 0.64584(18) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.2208(3) 0.7347(2) 0.8040(2) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.1851(3) 0.7989(2) 0.8574(2) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.0620(3) 0.8066(2) 0.9145(2) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.0344 0.8505 0.9507 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0216(3) 0.7535(3) 0.9209(2) 0.0229(6) Uani 1 1 d . . . . .
C5 C 0.0203(3) 0.6890(2) 0.8679(2) 0.0217(6) Uani 1 1 d . . . . .
H5 H -0.0340 0.6508 0.8719 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1404(3) 0.6795(2) 0.8091(2) 0.0204(6) Uani 1 1 d . . . . .
C7 C 0.1813(3) 0.6120(2) 0.7496(2) 0.0206(6) Uani 1 1 d . . . . .
H7A H 0.2657 0.5612 0.7613 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1191 0.5705 0.7697 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0686(3) 0.7615(2) 0.6281(2) 0.0190(6) Uani 1 1 d . . . . .
H8A H -0.0009 0.7412 0.6825 0.023 Uiso 1 1 calc R U . . .
H8B H 0.0462 0.7679 0.5703 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0785(3) 0.8672(2) 0.6152(2) 0.0195(6) Uani 1 1 d . . . . .
C10 C -0.0284(3) 0.9469(3) 0.6306(2) 0.0245(7) Uani 1 1 d . . . . .
H10 H -0.1101 0.9335 0.6572 0.029 Uiso 1 1 calc R U . . .
C11 C -0.0149(3) 1.0464(3) 0.6070(3) 0.0288(7) Uani 1 1 d . . . . .
H11 H -0.0871 1.1019 0.6174 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1051(3) 1.0640(3) 0.5680(3) 0.0276(7) Uani 1 1 d . . . . .
H12 H 0.1164 1.1322 0.5491 0.033 Uiso 1 1 calc R U . . .
C13 C 0.2089(3) 0.9793(2) 0.5572(2) 0.0248(7) Uani 1 1 d . . . . .
H13 H 0.2916 0.9907 0.5318 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2167(3) 0.6054(2) 0.5935(2) 0.0214(6) Uani 1 1 d . . . . .
H14A H 0.1509 0.5658 0.6214 0.026 Uiso 1 1 calc R U . . .
H14B H 0.3007 0.5529 0.6031 0.026 Uiso 1 1 calc R U . . .
C15 C 0.2179(3) 0.6631(2) 0.4877(2) 0.0212(6) Uani 1 1 d . . . . .
C16 C 0.3068(3) 0.7237(2) 0.4297(2) 0.0214(6) Uani 1 1 d . . . . .
C17 C 0.3162(3) 0.7636(2) 0.3284(2) 0.0235(6) Uani 1 1 d . . . . .
C18 C 0.2326(3) 0.7462(3) 0.2932(2) 0.0269(7) Uani 1 1 d . . . . .
H18 H 0.2392 0.7726 0.2260 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1398(3) 0.6923(3) 0.3505(3) 0.0259(7) Uani 1 1 d . . . . .
C20 C 0.1349(3) 0.6504(2) 0.4480(2) 0.0242(7) Uani 1 1 d . . . . .
H20 H 0.0737 0.6123 0.4889 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2740(3) 0.8575(3) 0.8568(2) 0.0259(7) Uani 1 1 d . . . . .
C22 C 0.3091(4) 0.9365(3) 0.7555(3) 0.0349(8) Uani 1 1 d . . . . .
H22A H 0.3497 0.8984 0.7116 0.042 Uiso 1 1 calc R U . . .
H22B H 0.2314 0.9907 0.7350 0.042 Uiso 1 1 calc R U . . .
H22C H 0.3685 0.9705 0.7556 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3962(4) 0.7763(3) 0.8924(3) 0.0376(9) Uani 1 1 d . . . . .
H23A H 0.4392 0.7342 0.8519 0.045 Uiso 1 1 calc R U . . .
H23B H 0.4536 0.8139 0.8895 0.045 Uiso 1 1 calc R U . . .
H23C H 0.3737 0.7293 0.9583 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2109(4) 0.9211(3) 0.9226(3) 0.0381(9) Uani 1 1 d . . . . .
H24A H 0.1324 0.9738 0.9019 0.046 Uiso 1 1 calc R U . . .
H24B H 0.1901 0.8727 0.9882 0.046 Uiso 1 1 calc R U . . .
H24C H 0.2701 0.9573 0.9195 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1548(3) 0.7616(3) 0.9859(2) 0.0265(7) Uani 1 1 d . . . . .
C26 C -0.1508(4) 0.6566(3) 1.0718(3) 0.0369(8) Uani 1 1 d . . . . .
H26A H -0.0855 0.6432 1.1064 0.044 Uiso 1 1 calc R U . . .
H26B H -0.2345 0.6609 1.1143 0.044 Uiso 1 1 calc R U . . .
H26C H -0.1299 0.5985 1.0496 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1939(3) 0.8528(3) 1.0217(3) 0.0358(8) Uani 1 1 d . . . . .
H27A H -0.1302 0.8418 1.0566 0.043 Uiso 1 1 calc R U . . .
H27B H -0.1990 0.9204 0.9673 0.043 Uiso 1 1 calc R U . . .
H27C H -0.2776 0.8543 1.0642 0.043 Uiso 1 1 calc R U . . .
C28 C -0.2570(3) 0.7823(4) 0.9320(3) 0.0377(9) Uani 1 1 d . . . . .
H28A H -0.2597 0.8494 0.8770 0.045 Uiso 1 1 calc R U . . .
H28B H -0.2360 0.7241 0.9099 0.045 Uiso 1 1 calc R U . . .
H28C H -0.3406 0.7866 0.9745 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4142(3) 0.8258(3) 0.2618(2) 0.0301(7) Uani 1 1 d . . . . .
C30 C 0.3813(4) 0.9290(3) 0.2794(3) 0.0362(8) Uani 1 1 d . . . . .
H30A H 0.4437 0.9690 0.2369 0.043 Uiso 1 1 calc R U . . .
H30B H 0.2955 0.9721 0.2666 0.043 Uiso 1 1 calc R U . . .
H30C H 0.3838 0.9116 0.3458 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5504(3) 0.7567(3) 0.2788(3) 0.0375(9) Uani 1 1 d . . . . .
H31A H 0.6125 0.7970 0.2361 0.045 Uiso 1 1 calc R U . . .
H31B H 0.5556 0.7371 0.3451 0.045 Uiso 1 1 calc R U . . .
H31C H 0.5694 0.6923 0.2661 0.045 Uiso 1 1 calc R U . . .
C32 C 0.4136(4) 0.8585(4) 0.1558(3) 0.0411(9) Uani 1 1 d . . . . .
H32A H 0.4775 0.8978 0.1163 0.049 Uiso 1 1 calc R U . . .
H32B H 0.4341 0.7947 0.1416 0.049 Uiso 1 1 calc R U . . .
H32C H 0.3287 0.9036 0.1420 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0496(4) 0.6771(3) 0.3059(3) 0.0342(8) Uani 1 1 d . . . . .
C34 C -0.0297(11) 0.7935(8) 0.2485(8) 0.061(3) Uani 0.5 1 d . . P . .
C35 C 0.0658(10) 0.7393(8) 0.1969(7) 0.051(2) Uani 0.5 1 d . . P . .
C36 C 0.1235(11) 0.6225(12) 0.2366(11) 0.079(4) Uani 0.5 1 d . . P . .
C37 C 0.0964(8) 0.5553(7) 0.3183(7) 0.0409(19) Uani 0.5 1 d . . P . .
C38 C -0.0541(14) 0.6218(12) 0.3834(9) 0.075(4) Uani 0.5 1 d . . P . .
C39 C -0.0846(8) 0.7020(11) 0.3566(9) 0.056(3) Uani 0.5 1 d . . P . .
C40 C 0.5662(4) 0.8528(4) 0.4695(3) 0.0477(11) Uani 1 1 d . . . . .
H40A H 0.6223 0.8879 0.4723 0.057 Uiso 1 1 calc R U . . .
H40B H 0.6182 0.7895 0.4546 0.057 Uiso 1 1 calc R U . . .
H40C H 0.5152 0.9017 0.4199 0.057 Uiso 1 1 calc R U . . .
C41 C 0.5856(4) 0.5536(3) 0.5715(3) 0.0415(9) Uani 1 1 d . . . . .
H41A H 0.6370 0.4844 0.6079 0.050 Uiso 1 1 calc R U . . .
H41B H 0.5497 0.5451 0.5280 0.050 Uiso 1 1 calc R U . . .
H41C H 0.6397 0.6024 0.5347 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4855(6) 0.4307(4) 0.8683(4) 0.0671(16) Uani 1 1 d D . . . .
H42A H 0.5693 0.3808 0.8590 0.080 Uiso 1 1 calc DR U . . .
H42B H 0.4261 0.4241 0.8399 0.080 Uiso 1 1 calc DR U . . .
H42C H 0.4524 0.4146 0.9367 0.080 Uiso 1 1 calc DR U . . .
C43 C 0.7603(7) 0.4663(5) 0.9526(5) 0.0787(19) Uani 1 1 d D . . . .
H43A H 0.8214 0.4986 0.9531 0.094 Uiso 1 1 calc DR U . . .
H43B H 0.8049 0.4155 0.9205 0.094 Uiso 1 1 calc DR U . . .
H43C H 0.7221 0.4293 1.0183 0.094 Uiso 1 1 calc DR U . . .
H4 H 0.7198 0.5870 0.8460 0.024 Uiso 1 1 d D U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.958(2) . ?
Ni1 N1 2.059(2) . ?
Ni1 N2 2.085(2) . ?
Ni1 O3 2.097(2) . ?
Ni1 O4 2.140(2) . ?
Ni1 O1 2.216(2) . ?
Cl1 O9 1.416(3) . ?
Cl1 O10 1.426(4) . ?
Cl1 O8 1.429(4) . ?
Cl1 O7 1.441(3) . ?
O1 C1 1.395(4) . ?
O1 H1 0.94(2) . ?
O2 C16 1.324(4) . ?
O3 C40 1.431(5) . ?
O3 H6 0.93(2) . ?
O4 C41 1.426(4) . ?
O4 H9 0.927(19) . ?
O5 C42 1.395(6) . ?
O5 H2 0.94(2) . ?
O6 C43 1.389(6) . ?
O6 H4 1.0223 . ?
N1 C13 1.343(4) . ?
N1 C9 1.350(4) . ?
N2 C8 1.485(4) . ?
N2 C7 1.489(4) . ?
N2 C14 1.501(4) . ?
C1 C6 1.395(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.409(4) . ?
C2 C21 1.548(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 C25 1.543(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.513(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.505(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.386(4) . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.397(4) . ?
C15 C16 1.420(5) . ?
C16 C17 1.433(4) . ?
C17 C18 1.395(5) . ?
C17 C29 1.535(5) . ?
C18 C19 1.395(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 C33 1.548(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.537(5) . ?
C21 C23 1.538(5) . ?
C21 C22 1.541(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.532(5) . ?
C25 C26 1.534(5) . ?
C25 C27 1.538(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.540(5) . ?
C29 C32 1.540(5) . ?
C29 C31 1.544(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C39 1.484(10) . ?
C33 C36 1.501(11) . ?
C33 C35 1.548(10) . ?
C33 C38 1.575(12) . ?
C33 C37 1.593(9) . ?
C33 C34 1.598(9) . ?
C34 C35 1.364(16) . ?
C34 C39 1.742(18) . ?
C35 C36 1.488(17) . ?
C36 C37 1.260(17) . ?
C37 C38 1.87(2) . ?
C38 C39 1.010(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O2 Ni1 N1 101.05(10) . . ?
O2 Ni1 N2 95.14(9) . . ?
N1 Ni1 N2 82.19(10) . . ?
O2 Ni1 O3 92.68(10) . . ?
N1 Ni1 O3 92.77(10) . . ?
N2 Ni1 O3 171.38(10) . . ?
O2 Ni1 O4 88.62(9) . . ?
N1 Ni1 O4 170.04(10) . . ?
N2 Ni1 O4 94.68(10) . . ?
O3 Ni1 O4 89.12(10) . . ?
O2 Ni1 O1 168.39(9) . . ?
N1 Ni1 O1 90.03(9) . . ?
N2 Ni1 O1 89.74(9) . . ?
O3 Ni1 O1 83.25(9) . . ?
O4 Ni1 O1 80.48(9) . . ?
O9 Cl1 O10 109.5(2) . . ?
O9 Cl1 O8 110.5(3) . . ?
O10 Cl1 O8 110.2(3) . . ?
O9 Cl1 O7 108.4(2) . . ?
O10 Cl1 O7 109.9(2) . . ?
O8 Cl1 O7 108.3(3) . . ?
C1 O1 Ni1 118.53(17) . . ?
C1 O1 H1 112(4) . . ?
Ni1 O1 H1 106(4) . . ?
C16 O2 Ni1 126.8(2) . . ?
C40 O3 Ni1 126.2(2) . . ?
C40 O3 H6 115(4) . . ?
Ni1 O3 H6 101(4) . . ?
C41 O4 Ni1 125.5(2) . . ?
C41 O4 H9 111(3) . . ?
Ni1 O4 H9 116(3) . . ?
C42 O5 H2 114(4) . . ?
C43 O6 H4 99.6 . . ?
C13 N1 C9 118.5(3) . . ?
C13 N1 Ni1 126.4(2) . . ?
C9 N1 Ni1 114.2(2) . . ?
C8 N2 C7 110.0(2) . . ?
C8 N2 C14 110.6(2) . . ?
C7 N2 C14 108.7(2) . . ?
C8 N2 Ni1 110.06(17) . . ?
C7 N2 Ni1 110.49(17) . . ?
C14 N2 Ni1 107.00(18) . . ?
C6 C1 O1 117.1(3) . . ?
C6 C1 C2 121.9(3) . . ?
O1 C1 C2 121.0(3) . . ?
C1 C2 C3 116.1(3) . . ?
C1 C2 C21 123.3(3) . . ?
C3 C2 C21 120.6(3) . . ?
C4 C3 C2 123.7(3) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C25 119.9(3) . . ?
C3 C4 C25 122.5(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 120.5(3) . . ?
N2 C7 C6 112.3(2) . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 112.0(2) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C10 121.9(3) . . ?
N1 C9 C8 115.9(3) . . ?
C10 C9 C8 122.0(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
N1 C13 C12 122.6(3) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C14 C15 114.0(2) . . ?
N2 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 121.1(3) . . ?
C20 C15 C14 118.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
O2 C16 C15 121.3(3) . . ?
O2 C16 C17 121.1(3) . . ?
C15 C16 C17 117.6(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C29 121.6(3) . . ?
C16 C17 C29 120.1(3) . . ?
C17 C18 C19 123.9(3) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C20 C19 C18 117.3(3) . . ?
C20 C19 C33 121.8(3) . . ?
C18 C19 C33 120.8(3) . . ?
C19 C20 C15 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C24 C21 C23 107.2(3) . . ?
C24 C21 C22 107.3(3) . . ?
C23 C21 C22 109.9(3) . . ?
C24 C21 C2 112.3(3) . . ?
C23 C21 C2 109.7(3) . . ?
C22 C21 C2 110.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 109.3(3) . . ?
C28 C25 C27 107.5(3) . . ?
C26 C25 C27 109.0(3) . . ?
C28 C25 C4 110.7(3) . . ?
C26 C25 C4 108.5(3) . . ?
C27 C25 C4 111.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C29 C30 109.2(3) . . ?
C17 C29 C32 112.6(3) . . ?
C30 C29 C32 106.9(3) . . ?
C17 C29 C31 109.9(3) . . ?
C30 C29 C31 111.1(3) . . ?
C32 C29 C31 107.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C33 C36 136.5(6) . . ?
C39 C33 C35 113.2(7) . . ?
C36 C33 C35 58.4(7) . . ?
C39 C33 C19 110.7(4) . . ?
C36 C33 C19 111.5(5) . . ?
C35 C33 C19 111.9(4) . . ?
C39 C33 C38 38.4(6) . . ?
C36 C33 C38 112.9(9) . . ?
C35 C33 C38 134.3(5) . . ?
C19 C33 C38 112.4(5) . . ?
C39 C33 C37 109.4(7) . . ?
C36 C33 C37 48.0(7) . . ?
C35 C33 C37 104.9(6) . . ?
C19 C33 C37 106.3(4) . . ?
C38 C33 C37 72.5(7) . . ?
C39 C33 C34 68.7(7) . . ?
C36 C33 C34 108.1(8) . . ?
C35 C33 C34 51.4(6) . . ?
C19 C33 C34 106.4(4) . . ?
C38 C33 C34 105.0(8) . . ?
C37 C33 C34 145.3(5) . . ?
C35 C34 C33 62.4(6) . . ?
C35 C34 C39 108.5(8) . . ?
C33 C34 C39 52.5(5) . . ?
C34 C35 C36 123.2(10) . . ?
C34 C35 C33 66.2(6) . . ?
C36 C35 C33 59.2(6) . . ?
C37 C36 C35 129.8(11) . . ?
C37 C36 C33 69.9(8) . . ?
C35 C36 C33 62.4(6) . . ?
C36 C37 C33 62.2(6) . . ?
C36 C37 C38 108.2(8) . . ?
C33 C37 C38 53.3(5) . . ?
C39 C38 C33 65.9(9) . . ?
C39 C38 C37 118.2(13) . . ?
C33 C38 C37 54.2(6) . . ?
C38 C39 C33 75.7(10) . . ?
C38 C39 C34 130.3(13) . . ?
C33 C39 C34 58.7(6) . . ?
O3 C40 H40A 109.5 . . ?
O3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 H41A 109.5 . . ?
O4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O6 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
Ni1 O1 C1 C6 47.6(3) . . . . ?
Ni1 O1 C1 C2 -131.5(2) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
O1 C1 C2 C3 177.4(3) . . . . ?
C6 C1 C2 C21 177.3(3) . . . . ?
O1 C1 C2 C21 -3.6(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C21 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C25 178.6(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C25 C4 C5 C6 -179.6(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
O1 C1 C6 C5 -178.2(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
O1 C1 C6 C7 0.2(4) . . . . ?
C2 C1 C6 C7 179.3(3) . . . . ?
C8 N2 C7 C6 -52.7(3) . . . . ?
C14 N2 C7 C6 -173.8(2) . . . . ?
Ni1 N2 C7 C6 69.1(3) . . . . ?
C5 C6 C7 N2 110.8(3) . . . . ?
C1 C6 C7 N2 -67.6(4) . . . . ?
C7 N2 C8 C9 100.1(3) . . . . ?
C14 N2 C8 C9 -139.9(3) . . . . ?
Ni1 N2 C8 C9 -21.9(3) . . . . ?
C13 N1 C9 C10 -3.6(5) . . . . ?
Ni1 N1 C9 C10 165.9(2) . . . . ?
C13 N1 C9 C8 172.0(3) . . . . ?
Ni1 N1 C9 C8 -18.6(3) . . . . ?
N2 C8 C9 N1 27.3(4) . . . . ?
N2 C8 C9 C10 -157.2(3) . . . . ?
N1 C9 C10 C11 2.7(5) . . . . ?
C8 C9 C10 C11 -172.6(3) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C9 N1 C13 C12 1.5(5) . . . . ?
Ni1 N1 C13 C12 -166.5(2) . . . . ?
C11 C12 C13 N1 1.4(5) . . . . ?
C8 N2 C14 C15 54.8(3) . . . . ?
C7 N2 C14 C15 175.6(2) . . . . ?
Ni1 N2 C14 C15 -65.0(3) . . . . ?
N2 C14 C15 C20 -123.1(3) . . . . ?
N2 C14 C15 C16 60.4(4) . . . . ?
Ni1 O2 C16 C15 -26.8(4) . . . . ?
Ni1 O2 C16 C17 154.5(2) . . . . ?
C20 C15 C16 O2 175.9(3) . . . . ?
C14 C15 C16 O2 -7.7(4) . . . . ?
C20 C15 C16 C17 -5.3(4) . . . . ?
C14 C15 C16 C17 171.1(3) . . . . ?
O2 C16 C17 C18 -177.5(3) . . . . ?
C15 C16 C17 C18 3.8(4) . . . . ?
O2 C16 C17 C29 1.2(4) . . . . ?
C15 C16 C17 C29 -177.6(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C29 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C20 -2.7(5) . . . . ?
C17 C18 C19 C33 179.4(3) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C33 C19 C20 C15 179.0(3) . . . . ?
C16 C15 C20 C19 2.9(5) . . . . ?
C14 C15 C20 C19 -173.5(3) . . . . ?
C1 C2 C21 C24 -179.4(3) . . . . ?
C3 C2 C21 C24 -0.5(4) . . . . ?
C1 C2 C21 C23 -60.3(4) . . . . ?
C3 C2 C21 C23 118.6(3) . . . . ?
C1 C2 C21 C22 60.9(4) . . . . ?
C3 C2 C21 C22 -120.1(3) . . . . ?
C5 C4 C25 C28 -48.6(4) . . . . ?
C3 C4 C25 C28 133.2(3) . . . . ?
C5 C4 C25 C26 71.5(4) . . . . ?
C3 C4 C25 C26 -106.8(4) . . . . ?
C5 C4 C25 C27 -168.4(3) . . . . ?
C3 C4 C25 C27 13.4(4) . . . . ?
C18 C17 C29 C30 115.0(3) . . . . ?
C16 C17 C29 C30 -63.6(4) . . . . ?
C18 C17 C29 C32 -3.6(5) . . . . ?
C16 C17 C29 C32 177.8(3) . . . . ?
C18 C17 C29 C31 -122.9(3) . . . . ?
C16 C17 C29 C31 58.5(4) . . . . ?
C20 C19 C33 C39 47.8(7) . . . . ?
C18 C19 C33 C39 -134.4(7) . . . . ?
C20 C19 C33 C36 -121.5(8) . . . . ?
C18 C19 C33 C36 56.3(8) . . . . ?
C20 C19 C33 C35 175.1(5) . . . . ?
C18 C19 C33 C35 -7.0(6) . . . . ?
C20 C19 C33 C38 6.4(8) . . . . ?
C18 C19 C33 C38 -175.8(7) . . . . ?
C20 C19 C33 C37 -70.9(5) . . . . ?
C18 C19 C33 C37 106.9(5) . . . . ?
C20 C19 C33 C34 120.8(6) . . . . ?
C18 C19 C33 C34 -61.4(6) . . . . ?
C39 C33 C34 C35 -148.5(7) . . . . ?
C36 C33 C34 C35 -14.7(8) . . . . ?
C19 C33 C34 C35 105.2(6) . . . . ?
C38 C33 C34 C35 -135.4(7) . . . . ?
C37 C33 C34 C35 -54.8(12) . . . . ?
C36 C33 C34 C39 133.8(7) . . . . ?
C35 C33 C34 C39 148.5(7) . . . . ?
C19 C33 C34 C39 -106.3(5) . . . . ?
C38 C33 C34 C39 13.1(7) . . . . ?
C37 C33 C34 C39 93.8(11) . . . . ?
C33 C34 C35 C36 16.9(8) . . . . ?
C39 C34 C35 C36 -9.0(11) . . . . ?
C39 C34 C35 C33 -25.9(5) . . . . ?
C39 C33 C35 C34 32.0(8) . . . . ?
C36 C33 C35 C34 163.5(8) . . . . ?
C19 C33 C35 C34 -94.0(6) . . . . ?
C38 C33 C35 C34 71.4(12) . . . . ?
C37 C33 C35 C34 151.3(6) . . . . ?
C39 C33 C35 C36 -131.6(8) . . . . ?
C19 C33 C35 C36 102.5(6) . . . . ?
C38 C33 C35 C36 -92.1(12) . . . . ?
C37 C33 C35 C36 -12.3(7) . . . . ?
C34 C33 C35 C36 -163.5(8) . . . . ?
C34 C35 C36 C37 1.7(16) . . . . ?
C33 C35 C36 C37 19.7(9) . . . . ?
C34 C35 C36 C33 -18.1(8) . . . . ?
C39 C33 C36 C37 -72.5(12) . . . . ?
C35 C33 C36 C37 -163.9(8) . . . . ?
C19 C33 C36 C37 92.9(7) . . . . ?
C38 C33 C36 C37 -34.8(8) . . . . ?
C34 C33 C36 C37 -150.5(6) . . . . ?
C39 C33 C36 C35 91.4(12) . . . . ?
C19 C33 C36 C35 -103.2(5) . . . . ?
C38 C33 C36 C35 129.1(7) . . . . ?
C37 C33 C36 C35 163.9(8) . . . . ?
C34 C33 C36 C35 13.5(7) . . . . ?
C35 C36 C37 C33 -18.6(9) . . . . ?
C35 C36 C37 C38 9.2(13) . . . . ?
C33 C36 C37 C38 27.8(6) . . . . ?
C39 C33 C37 C36 135.9(8) . . . . ?
C35 C33 C37 C36 14.1(7) . . . . ?
C19 C33 C37 C36 -104.6(7) . . . . ?
C38 C33 C37 C36 146.5(8) . . . . ?
C34 C33 C37 C36 55.4(13) . . . . ?
C39 C33 C37 C38 -10.6(6) . . . . ?
C36 C33 C37 C38 -146.5(8) . . . . ?
C35 C33 C37 C38 -132.4(6) . . . . ?
C19 C33 C37 C38 108.9(5) . . . . ?
C34 C33 C37 C38 -91.1(12) . . . . ?
C36 C33 C38 C39 -137.4(10) . . . . ?
C35 C33 C38 C39 -69.9(13) . . . . ?
C19 C33 C38 C39 95.4(8) . . . . ?
C37 C33 C38 C39 -163.8(10) . . . . ?
C34 C33 C38 C39 -19.9(10) . . . . ?
C39 C33 C38 C37 163.8(10) . . . . ?
C36 C33 C38 C37 26.4(6) . . . . ?
C35 C33 C38 C37 93.9(10) . . . . ?
C19 C33 C38 C37 -100.8(5) . . . . ?
C34 C33 C38 C37 143.9(6) . . . . ?
C36 C37 C38 C39 -14.1(13) . . . . ?
C33 C37 C38 C39 16.8(9) . . . . ?
C36 C37 C38 C33 -30.9(7) . . . . ?
C37 C38 C39 C33 -14.9(8) . . . . ?
C33 C38 C39 C34 23.2(10) . . . . ?
C37 C38 C39 C34 8.4(17) . . . . ?
C36 C33 C39 C38 65.1(15) . . . . ?
C35 C33 C39 C38 133.0(9) . . . . ?
C19 C33 C39 C38 -100.4(9) . . . . ?
C37 C33 C39 C38 16.4(10) . . . . ?
C34 C33 C39 C38 159.4(10) . . . . ?
C36 C33 C39 C34 -94.3(12) . . . . ?
C35 C33 C39 C34 -26.3(6) . . . . ?
C19 C33 C39 C34 100.2(5) . . . . ?
C38 C33 C39 C34 -159.4(10) . . . . ?
C37 C33 C39 C34 -143.0(6) . . . . ?
C35 C34 C39 C38 2.6(15) . . . . ?
C33 C34 C39 C38 -26.6(12) . . . . ?
C35 C34 C39 C33 29.2(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O5 . . . 2.708(3) 0.943 1.768 174.5 no
O3 H6 O9 . . 1_655 2.771(4) 0.928 1.856 168.2 no
O4 H9 O5 . . . 2.779(5) 0.927 1.884 161.7 no
O5 H2 O6 . . . 2.690(7) 0.935 1.769 167.5 no
O5 H2 O9 . . 1_655 2.949(5) 0.935 2.589 103.4 no
O6 H4 O7 . . 1_655 2.755(5) 1.022(3) 1.737(4) 173.1(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_200919-4
_database_code_depnum_ccdc_archive 'CCDC 2053873'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki Uniersity
Japan
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H50 N2 Ni O2'
_chemical_formula_moiety         'C36 H50 N2 Ni O2'
_chemical_formula_weight         601.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   29.0820(17)
_cell_length_b                   9.6176(5)
_cell_length_c                   23.3195(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.960(7)
_cell_angle_gamma                90.0000
_cell_volume                     6474.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17874
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592.00
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_T_max  0.987

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            29818
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7425
_reflns_number_gt                4160
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2404
_refine_ls_wR_factor_gt          0.1983
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7425
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1233P)²+9.2068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.51816(2) 0.47254(7) 0.31260(2) 0.0379(2) Uani 1 1 d . . . . .
O1 O 0.57901(10) 0.3992(4) 0.33774(14) 0.0434(8) Uani 1 1 d . . . . .
O2 O 0.46014(10) 0.5391(4) 0.26137(13) 0.0399(8) Uani 1 1 d . . . . .
N1 N 0.48442(12) 0.3003(4) 0.34208(15) 0.0378(9) Uani 1 1 d . . . . .
N2 N 0.49788(13) 0.5620(5) 0.38581(18) 0.0418(10) Uani 1 1 d . . . . .
C1 C 0.59079(15) 0.2942(6) 0.3736(2) 0.0421(12) Uani 1 1 d . . . . .
C2 C 0.63606(15) 0.2898(6) 0.40623(19) 0.0413(12) Uani 1 1 d . . . . .
C3 C 0.64643(16) 0.1803(6) 0.4443(2) 0.0446(12) Uani 1 1 d . . . . .
H3 H 0.6762 0.1793 0.4661 0.053 Uiso 1 1 calc R U . . .
C4 C 0.61619(16) 0.0714(6) 0.4527(2) 0.0434(12) Uani 1 1 d . . . . .
C5 C 0.57304(16) 0.0754(6) 0.4195(2) 0.0430(12) Uani 1 1 d . . . . .
H5 H 0.5516 0.0025 0.4235 0.052 Uiso 1 1 calc R U . . .
C6 C 0.56023(15) 0.1830(6) 0.38045(19) 0.0410(11) Uani 1 1 d . . . . .
C7 C 0.51435(15) 0.1727(5) 0.3430(2) 0.0402(11) Uani 1 1 d . . . . .
H7A H 0.5203 0.1520 0.3030 0.048 Uiso 1 1 calc R U . . .
H7B H 0.4969 0.0932 0.3566 0.048 Uiso 1 1 calc R U . . .
C8 C 0.41817(15) 0.5268(6) 0.28089(19) 0.0386(11) Uani 1 1 d . . . . .
C9 C 0.38668(16) 0.6369(6) 0.2808(2) 0.0417(11) Uani 1 1 d . . . . .
C10 C 0.34481(16) 0.6107(6) 0.3026(2) 0.0443(12) Uani 1 1 d . . . . .
H10 H 0.3236 0.6855 0.3035 0.053 Uiso 1 1 calc R U . . .
C11 C 0.33221(16) 0.4812(6) 0.3231(2) 0.0438(12) Uani 1 1 d . . . . .
C12 C 0.36409(16) 0.3754(6) 0.3229(2) 0.0434(12) Uani 1 1 d . . . . .
H12 H 0.3567 0.2863 0.3368 0.052 Uiso 1 1 calc R U . . .
C13 C 0.40673(15) 0.3951(6) 0.3029(2) 0.0427(12) Uani 1 1 d . . . . .
C14 C 0.44007(15) 0.2771(6) 0.30295(19) 0.0418(11) Uani 1 1 d . . . . .
H14A H 0.4475 0.2623 0.2631 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4251 0.1914 0.3152 0.050 Uiso 1 1 calc R U . . .
C15 C 0.50017(16) 0.6985(6) 0.3999(2) 0.0446(12) Uani 1 1 d . . . . .
H15 H 0.5196 0.7574 0.3807 0.053 Uiso 1 1 calc R U . . .
C16 C 0.47505(17) 0.7564(7) 0.4416(2) 0.0503(13) Uani 1 1 d . . . . .
H16 H 0.4778 0.8523 0.4512 0.060 Uiso 1 1 calc R U . . .
C17 C 0.44606(17) 0.6706(6) 0.4686(2) 0.0489(13) Uani 1 1 d . . . . .
H17 H 0.4278 0.7079 0.4961 0.059 Uiso 1 1 calc R U . . .
C18 C 0.44373(17) 0.5311(6) 0.4555(2) 0.0452(12) Uani 1 1 d . . . . .
H18 H 0.4241 0.4713 0.4740 0.054 Uiso 1 1 calc R U . . .
C19 C 0.47069(16) 0.4784(6) 0.4145(2) 0.0431(12) Uani 1 1 d . . . . .
C20 C 0.47350(17) 0.3270(5) 0.40184(19) 0.0420(11) Uani 1 1 d . . . . .
H20A H 0.4977 0.2842 0.4298 0.050 Uiso 1 1 calc R U . . .
H20B H 0.4436 0.2825 0.4070 0.050 Uiso 1 1 calc R U . . .
C21 C 0.63252(17) -0.0439(6) 0.4959(2) 0.0458(12) Uani 1 1 d . . . . .
C22 C 0.6393(2) 0.0159(7) 0.5574(2) 0.0605(16) Uani 1 1 d . . . . .
H22A H 0.6615 0.0931 0.5592 0.073 Uiso 1 1 calc R U . . .
H22B H 0.6096 0.0498 0.5676 0.073 Uiso 1 1 calc R U . . .
H22C H 0.6513 -0.0568 0.5846 0.073 Uiso 1 1 calc R U . . .
C23 C 0.67895(17) -0.1034(6) 0.4819(2) 0.0515(13) Uani 1 1 d . . . . .
H23A H 0.7019 -0.0285 0.4829 0.062 Uiso 1 1 calc R U . . .
H23B H 0.6898 -0.1744 0.5105 0.062 Uiso 1 1 calc R U . . .
H23C H 0.6747 -0.1454 0.4433 0.062 Uiso 1 1 calc R U . . .
C24 C 0.59805(18) -0.1634(6) 0.4939(2) 0.0570(15) Uani 1 1 d . . . . .
H24A H 0.6097 -0.2346 0.5220 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5682 -0.1287 0.5033 0.068 Uiso 1 1 calc R U . . .
H24C H 0.5940 -0.2040 0.4551 0.068 Uiso 1 1 calc R U . . .
C25 C 0.67128(16) 0.4055(6) 0.3994(2) 0.0449(12) Uani 1 1 d . . . . .
C26 C 0.71896(17) 0.3754(6) 0.4342(2) 0.0523(14) Uani 1 1 d . . . . .
H26A H 0.7152 0.3648 0.4752 0.063 Uiso 1 1 calc R U . . .
H26B H 0.7317 0.2894 0.4200 0.063 Uiso 1 1 calc R U . . .
H26C H 0.7401 0.4527 0.4295 0.063 Uiso 1 1 calc R U . . .
C27 C 0.67955(17) 0.4208(6) 0.3360(2) 0.0495(13) Uani 1 1 d . . . . .
H27A H 0.6910 0.3325 0.3222 0.059 Uiso 1 1 calc R U . . .
H27B H 0.6504 0.4457 0.3127 0.059 Uiso 1 1 calc R U . . .
H27C H 0.7026 0.4938 0.3327 0.059 Uiso 1 1 calc R U . . .
C28 C 0.65335(19) 0.5412(6) 0.4231(2) 0.0533(14) Uani 1 1 d . . . . .
H28A H 0.6484 0.5280 0.4636 0.064 Uiso 1 1 calc R U . . .
H28B H 0.6762 0.6152 0.4205 0.064 Uiso 1 1 calc R U . . .
H28C H 0.6240 0.5671 0.4005 0.064 Uiso 1 1 calc R U . . .
C29 C 0.39603(16) 0.7826(6) 0.2559(2) 0.0444(12) Uani 1 1 d . . . . .
C30 C 0.44224(18) 0.8440(6) 0.2841(3) 0.0552(14) Uani 1 1 d . . . . .
H30A H 0.4415 0.8525 0.3258 0.066 Uiso 1 1 calc R U . . .
H30B H 0.4677 0.7826 0.2766 0.066 Uiso 1 1 calc R U . . .
H30C H 0.4468 0.9361 0.2676 0.066 Uiso 1 1 calc R U . . .
C31 C 0.39753(19) 0.7699(6) 0.1907(2) 0.0526(14) Uani 1 1 d . . . . .
H31A H 0.4211 0.7015 0.1833 0.063 Uiso 1 1 calc R U . . .
H31B H 0.3672 0.7396 0.1720 0.063 Uiso 1 1 calc R U . . .
H31C H 0.4053 0.8603 0.1751 0.063 Uiso 1 1 calc R U . . .
C32 C 0.35871(18) 0.8906(6) 0.2652(3) 0.0553(14) Uani 1 1 d . . . . .
H32A H 0.3569 0.9013 0.3066 0.066 Uiso 1 1 calc R U . . .
H32B H 0.3668 0.9801 0.2489 0.066 Uiso 1 1 calc R U . . .
H32C H 0.3287 0.8593 0.2458 0.066 Uiso 1 1 calc R U . . .
C33 C 0.28609(17) 0.4609(6) 0.3480(2) 0.0493(13) Uani 1 1 d . . . . .
C34 C 0.2955(2) 0.4834(10) 0.4135(3) 0.097(3) Uani 1 1 d . . . . .
H34A H 0.3195 0.4183 0.4300 0.116 Uiso 1 1 calc R U . . .
H34B H 0.3061 0.5790 0.4214 0.116 Uiso 1 1 calc R U . . .
H34C H 0.2670 0.4672 0.4310 0.116 Uiso 1 1 calc R U . . .
C35 C 0.2673(2) 0.3138(7) 0.3355(3) 0.076(2) Uani 1 1 d . . . . .
H35A H 0.2905 0.2456 0.3513 0.092 Uiso 1 1 calc R U . . .
H35B H 0.2389 0.3011 0.3536 0.092 Uiso 1 1 calc R U . . .
H35C H 0.2605 0.3006 0.2937 0.092 Uiso 1 1 calc R U . . .
C36 C 0.24905(19) 0.5617(7) 0.3229(3) 0.0660(17) Uani 1 1 d . . . . .
H36A H 0.2600 0.6573 0.3301 0.079 Uiso 1 1 calc R U . . .
H36B H 0.2424 0.5464 0.2811 0.079 Uiso 1 1 calc R U . . .
H36C H 0.2208 0.5468 0.3410 0.079 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.929(3) . ?
Ni1 O2 2.012(3) 2_655 ?
Ni1 O2 2.048(3) . ?
Ni1 N2 2.061(4) . ?
Ni1 N1 2.084(4) . ?
Ni1 Ni1 2.9821(11) 2_655 ?
O1 C1 1.329(6) . ?
O2 C8 1.359(5) . ?
O2 Ni1 2.012(3) 2_655 ?
N1 C20 1.489(6) . ?
N1 C14 1.504(5) . ?
N1 C7 1.503(6) . ?
N2 C15 1.352(7) . ?
N2 C19 1.359(7) . ?
C1 C6 1.412(7) . ?
C1 C2 1.440(6) . ?
C2 C3 1.386(7) . ?
C2 C25 1.534(7) . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C4 C21 1.534(7) . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.400(7) . ?
C8 C13 1.421(7) . ?
C9 C10 1.398(7) . ?
C9 C29 1.554(8) . ?
C10 C11 1.399(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(7) . ?
C11 C33 1.537(7) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.493(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.402(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.489(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.522(8) . ?
C21 C22 1.535(8) . ?
C21 C23 1.538(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.532(7) . ?
C25 C28 1.533(8) . ?
C25 C26 1.547(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.532(7) . ?
C29 C32 1.536(7) . ?
C29 C30 1.540(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.514(8) . ?
C33 C35 1.532(9) . ?
C33 C34 1.533(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 90.30(13) . 2_655 ?
O1 Ni1 O2 162.17(14) . . ?
O2 Ni1 O2 73.88(15) 2_655 . ?
O1 Ni1 N2 104.19(14) . . ?
O2 Ni1 N2 136.77(16) 2_655 . ?
O2 Ni1 N2 93.13(14) . . ?
O1 Ni1 N1 93.45(15) . . ?
O2 Ni1 N1 138.14(14) 2_655 . ?
O2 Ni1 N1 93.05(13) . . ?
N2 Ni1 N1 82.25(15) . . ?
O1 Ni1 Ni1 120.03(10) . 2_655 ?
O2 Ni1 Ni1 43.21(8) 2_655 2_655 ?
O2 Ni1 Ni1 42.26(9) . 2_655 ?
N2 Ni1 Ni1 135.08(11) . 2_655 ?
N1 Ni1 Ni1 101.42(9) . 2_655 ?
C1 O1 Ni1 128.8(3) . . ?
C8 O2 Ni1 130.4(3) . 2_655 ?
C8 O2 Ni1 119.2(3) . . ?
Ni1 O2 Ni1 94.53(13) 2_655 . ?
C20 N1 C14 109.2(3) . . ?
C20 N1 C7 108.4(4) . . ?
C14 N1 C7 109.9(4) . . ?
C20 N1 Ni1 109.5(3) . . ?
C14 N1 Ni1 108.8(3) . . ?
C7 N1 Ni1 111.0(3) . . ?
C15 N2 C19 118.0(5) . . ?
C15 N2 Ni1 126.6(3) . . ?
C19 N2 Ni1 113.7(3) . . ?
O1 C1 C6 122.0(4) . . ?
O1 C1 C2 120.3(5) . . ?
C6 C1 C2 117.8(5) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 C25 121.4(4) . . ?
C1 C2 C25 120.2(4) . . ?
C2 C3 C4 124.6(4) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C21 124.8(5) . . ?
C3 C4 C21 119.0(4) . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C7 118.4(5) . . ?
C1 C6 C7 120.6(4) . . ?
N1 C7 C6 115.2(4) . . ?
N1 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 C9 123.2(5) . . ?
O2 C8 C13 117.2(4) . . ?
C9 C8 C13 119.5(4) . . ?
C10 C9 C8 117.5(5) . . ?
C10 C9 C29 119.8(4) . . ?
C8 C9 C29 122.6(4) . . ?
C9 C10 C11 124.1(5) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C12 C11 C10 116.9(5) . . ?
C12 C11 C33 121.8(5) . . ?
C10 C11 C33 121.3(5) . . ?
C11 C12 C13 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.0(5) . . ?
C12 C13 C14 120.2(5) . . ?
C8 C13 C14 119.8(4) . . ?
C13 C14 N1 113.3(4) . . ?
C13 C14 H14A 108.9 . . ?
N1 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
N1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 122.7(5) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 118.4(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N2 C19 C18 121.8(5) . . ?
N2 C19 C20 115.6(5) . . ?
C18 C19 C20 122.5(5) . . ?
N1 C20 C19 112.1(4) . . ?
N1 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C24 C21 C4 112.1(4) . . ?
C24 C21 C22 108.8(5) . . ?
C4 C21 C22 109.7(5) . . ?
C24 C21 C23 107.7(5) . . ?
C4 C21 C23 109.9(4) . . ?
C22 C21 C23 108.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 111.5(5) . . ?
C27 C25 C2 110.8(4) . . ?
C28 C25 C2 108.6(4) . . ?
C27 C25 C26 106.8(4) . . ?
C28 C25 C26 107.0(4) . . ?
C2 C25 C26 112.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 107.4(4) . . ?
C31 C29 C30 109.0(4) . . ?
C32 C29 C30 106.0(4) . . ?
C31 C29 C9 109.0(4) . . ?
C32 C29 C9 113.5(4) . . ?
C30 C29 C9 111.7(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 107.3(5) . . ?
C36 C33 C34 109.2(6) . . ?
C35 C33 C34 109.7(6) . . ?
C36 C33 C11 112.6(4) . . ?
C35 C33 C11 110.6(5) . . ?
C34 C33 C11 107.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C1 C6 27.5(7) . . . . ?
Ni1 O1 C1 C2 -153.4(3) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
O1 C1 C2 C25 -0.8(7) . . . . ?
C6 C1 C2 C25 178.4(4) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C25 C2 C3 C4 -179.9(5) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C3 C4 C21 179.4(5) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C21 C4 C5 C6 -179.5(5) . . . . ?
C4 C5 C6 C1 -0.7(8) . . . . ?
C4 C5 C6 C7 175.2(4) . . . . ?
O1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 2.5(7) . . . . ?
O1 C1 C6 C7 5.7(7) . . . . ?
C2 C1 C6 C7 -173.4(4) . . . . ?
C20 N1 C7 C6 -61.2(5) . . . . ?
C14 N1 C7 C6 179.5(4) . . . . ?
Ni1 N1 C7 C6 59.2(4) . . . . ?
C5 C6 C7 N1 130.7(5) . . . . ?
C1 C6 C7 N1 -53.3(6) . . . . ?
Ni1 O2 C8 C9 -104.3(5) 2_655 . . . ?
Ni1 O2 C8 C9 129.3(4) . . . . ?
Ni1 O2 C8 C13 76.5(5) 2_655 . . . ?
Ni1 O2 C8 C13 -49.9(5) . . . . ?
O2 C8 C9 C10 -179.5(4) . . . . ?
C13 C8 C9 C10 -0.3(7) . . . . ?
O2 C8 C9 C29 2.6(7) . . . . ?
C13 C8 C9 C29 -178.2(4) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C29 C9 C10 C11 176.6(4) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C9 C10 C11 C33 178.3(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C33 C11 C12 C13 -176.9(4) . . . . ?
C11 C12 C13 C8 -1.3(7) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
O2 C8 C13 C12 -179.2(4) . . . . ?
C9 C8 C13 C12 1.6(7) . . . . ?
O2 C8 C13 C14 -1.0(6) . . . . ?
C9 C8 C13 C14 179.8(4) . . . . ?
C12 C13 C14 N1 -116.4(5) . . . . ?
C8 C13 C14 N1 65.4(6) . . . . ?
C20 N1 C14 C13 56.9(5) . . . . ?
C7 N1 C14 C13 175.7(4) . . . . ?
Ni1 N1 C14 C13 -62.6(4) . . . . ?
C19 N2 C15 C16 -1.4(7) . . . . ?
Ni1 N2 C15 C16 162.7(3) . . . . ?
N2 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 C18 2.2(7) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C15 N2 C19 C18 3.2(6) . . . . ?
Ni1 N2 C19 C18 -162.9(3) . . . . ?
C15 N2 C19 C20 -173.5(4) . . . . ?
Ni1 N2 C19 C20 20.4(5) . . . . ?
C17 C18 C19 N2 -2.3(7) . . . . ?
C17 C18 C19 C20 174.2(4) . . . . ?
C14 N1 C20 C19 -95.1(5) . . . . ?
C7 N1 C20 C19 145.2(4) . . . . ?
Ni1 N1 C20 C19 23.9(4) . . . . ?
N2 C19 C20 N1 -29.9(5) . . . . ?
C18 C19 C20 N1 153.4(4) . . . . ?
C5 C4 C21 C24 6.2(7) . . . . ?
C3 C4 C21 C24 -172.3(5) . . . . ?
C5 C4 C21 C22 -114.7(6) . . . . ?
C3 C4 C21 C22 66.8(6) . . . . ?
C5 C4 C21 C23 125.9(5) . . . . ?
C3 C4 C21 C23 -52.6(6) . . . . ?
C3 C2 C25 C27 125.0(5) . . . . ?
C1 C2 C25 C27 -56.0(6) . . . . ?
C3 C2 C25 C28 -112.2(5) . . . . ?
C1 C2 C25 C28 66.7(5) . . . . ?
C3 C2 C25 C26 5.8(7) . . . . ?
C1 C2 C25 C26 -175.2(4) . . . . ?
C10 C9 C29 C31 -112.6(5) . . . . ?
C8 C9 C29 C31 65.3(5) . . . . ?
C10 C9 C29 C32 7.1(6) . . . . ?
C8 C9 C29 C32 -175.0(4) . . . . ?
C10 C9 C29 C30 126.9(5) . . . . ?
C8 C9 C29 C30 -55.2(6) . . . . ?
C12 C11 C33 C36 -156.0(5) . . . . ?
C10 C11 C33 C36 27.7(7) . . . . ?
C12 C11 C33 C35 -35.9(7) . . . . ?
C10 C11 C33 C35 147.7(5) . . . . ?
C12 C11 C33 C34 83.7(7) . . . . ?
C10 C11 C33 C34 -92.6(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_191211NiOMeL
_database_code_depnum_ccdc_archive 'CCDC 2053872'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki Uniersity
Japan
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H53 Cl N2 Ni O9'
_chemical_formula_moiety         'C35 H53 Cl N2 Ni O9'
_chemical_formula_weight         739.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1065(9)
_cell_length_b                   14.0921(11)
_cell_length_c                   14.4840(13)
_cell_angle_alpha                106.612(8)
_cell_angle_beta                 110.723(8)
_cell_angle_gamma                106.927(8)
_cell_volume                     1826.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13514
_cell_measurement_theta_min      2.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788.00
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17355
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8295
_reflns_number_gt                5704
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2140
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8295
_refine_ls_number_parameters     445
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+4.9220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.80268(6) 0.38664(5) 0.66710(5) 0.02961(19) Uani 1 1 d . . . . .
Cl1 Cl 1.13921(15) 0.26081(12) 0.59578(12) 0.0490(4) Uani 1 1 d . . . . .
O1 O 0.7387(4) 0.2170(3) 0.5459(3) 0.0354(8) Uani 1 1 d D . . . .
H4 H 0.821(3) 0.220(3) 0.542(5) 0.09(3) Uiso 1 1 d D . . . .
O2 O 0.8919(3) 0.5291(3) 0.7936(3) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.1630(5) -0.0606(5) 0.2799(4) 0.096(2) Uani 1 1 d . . . . .
O4 O 0.9685(4) 0.4334(3) 0.6293(3) 0.0442(9) Uani 1 1 d D . . . .
H2 H 1.007(5) 0.384(4) 0.633(5) 0.034(14) Uiso 1 1 d D . . . .
O5 O 0.9178(5) 0.3276(4) 0.7706(3) 0.0462(11) Uani 1 1 d . . . . .
H1 H 0.906(9) 0.279(6) 0.744(7) 0.06(3) Uiso 1 1 d . . . . .
O6 O 1.1147(9) 0.2701(10) 0.4995(7) 0.168(4) Uani 1 1 d . . . . .
O7 O 1.0123(5) 0.2337(5) 0.6075(5) 0.0807(17) Uani 1 1 d . . . . .
O8 O 1.2518(6) 0.3598(4) 0.6867(5) 0.0835(17) Uani 1 1 d . . . . .
O9 O 1.1800(7) 0.1764(5) 0.5926(8) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.6198(4) 0.3221(3) 0.6800(3) 0.0284(8) Uani 1 1 d . . . . .
N2 N 0.6664(4) 0.4077(3) 0.5432(3) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.5946(5) 0.1424(4) 0.4734(4) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.5422(5) 0.0821(4) 0.3608(4) 0.0325(10) Uani 1 1 d . . . . .
C3 C 0.3955(6) 0.0165(4) 0.3009(4) 0.0437(13) Uani 1 1 d . . . . .
H3 H 0.3545 -0.0263 0.2243 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3058(6) 0.0105(5) 0.3485(5) 0.0516(16) Uani 1 1 d . . . . .
C5 C 0.3613(6) 0.0700(4) 0.4595(5) 0.0439(13) Uani 1 1 d . . . . .
H5 H 0.3004 0.0655 0.4921 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5079(5) 0.1369(4) 0.5234(4) 0.0325(10) Uani 1 1 d . . . . .
C7 C 0.5701(6) 0.2018(4) 0.6457(4) 0.0355(11) Uani 1 1 d . . . . .
H7A H 0.4965 0.1754 0.6675 0.043 Uiso 1 1 calc R U . . .
H7B H 0.6517 0.1880 0.6846 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8249(5) 0.5695(4) 0.8425(4) 0.0326(10) Uani 1 1 d . . . . .
C9 C 0.8742(5) 0.6858(4) 0.8986(4) 0.0349(11) Uani 1 1 d . . . . .
C10 C 0.7934(5) 0.7233(4) 0.9418(4) 0.0359(11) Uani 1 1 d . . . . .
H10 H 0.8268 0.8005 0.9798 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6660(5) 0.6531(4) 0.9322(4) 0.0329(10) Uani 1 1 d . . . . .
C12 C 0.6254(6) 0.5411(4) 0.8834(4) 0.0345(11) Uani 1 1 d . . . . .
H12 H 0.5412 0.4915 0.8778 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7050(5) 0.4984(4) 0.8419(4) 0.0327(10) Uani 1 1 d . . . . .
C14 C 0.6611(5) 0.3772(4) 0.7997(4) 0.0325(10) Uani 1 1 d . . . . .
H14A H 0.5788 0.3426 0.8104 0.039 Uiso 1 1 calc R U . . .
H14B H 0.7412 0.3646 0.8432 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6928(5) 0.4413(4) 0.4716(4) 0.0334(10) Uani 1 1 d . . . . .
H15 H 0.7895 0.4746 0.4868 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5884(6) 0.4303(4) 0.3780(4) 0.0388(11) Uani 1 1 d . . . . .
H16 H 0.6120 0.4561 0.3300 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4452(6) 0.3798(4) 0.3547(4) 0.0393(12) Uani 1 1 d . . . . .
H17 H 0.3696 0.3673 0.2886 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4168(5) 0.3491(4) 0.4281(4) 0.0364(11) Uani 1 1 d . . . . .
H18 H 0.3208 0.3169 0.4147 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5286(5) 0.3648(4) 0.5233(4) 0.0302(10) Uani 1 1 d . . . . .
C20 C 0.5059(5) 0.3442(4) 0.6129(4) 0.0310(10) Uani 1 1 d . . . . .
H20A H 0.5035 0.4092 0.6604 0.037 Uiso 1 1 calc R U . . .
H20B H 0.4122 0.2803 0.5803 0.037 Uiso 1 1 calc R U . . .
C21 C 0.0638(7) -0.0316(8) 0.3078(7) 0.093(3) Uani 1 1 d . . . . .
H21A H -0.0339 -0.0877 0.2538 0.112 Uiso 1 1 calc R U . . .
H21B H 0.0828 -0.0272 0.3807 0.112 Uiso 1 1 calc R U . . .
H21C H 0.0742 0.0400 0.3081 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6367(6) 0.0867(4) 0.3054(4) 0.0357(11) Uani 1 1 d . . . . .
C23 C 0.7186(7) 0.2057(4) 0.3259(5) 0.0468(13) Uani 1 1 d . . . . .
H23A H 0.7787 0.2073 0.2899 0.056 Uiso 1 1 calc R U . . .
H23B H 0.6502 0.2337 0.2959 0.056 Uiso 1 1 calc R U . . .
H23C H 0.7792 0.2521 0.4049 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7432(6) 0.0393(4) 0.3471(5) 0.0405(12) Uani 1 1 d . . . . .
H24A H 0.8025 0.0431 0.3106 0.049 Uiso 1 1 calc R U . . .
H24B H 0.8045 0.0824 0.4265 0.049 Uiso 1 1 calc DR U . . .
H24C H 0.6899 -0.0376 0.3306 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5474(7) 0.0161(5) 0.1802(5) 0.0483(14) Uani 1 1 d . . . . .
H25A H 0.6111 0.0208 0.1474 0.058 Uiso 1 1 calc R U . . .
H25B H 0.4957 -0.0608 0.1646 0.058 Uiso 1 1 calc R U . . .
H25C H 0.4786 0.0434 0.1491 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5806(6) 0.7015(4) 0.9783(4) 0.0391(12) Uani 1 1 d . . . . .
C27 C 0.5584(9) 0.7874(7) 0.9400(7) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.5087 0.7542 0.8597 0.084 Uiso 1 1 calc R U . . .
H27B H 0.5005 0.8150 0.9675 0.084 Uiso 1 1 calc R U . . .
H27C H 0.6515 0.8485 0.9679 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6575(7) 0.7493(6) 1.1028(5) 0.0630(19) Uani 1 1 d . . . . .
H28A H 0.6703 0.6920 1.1251 0.076 Uiso 1 1 calc R U . . .
H28B H 0.7514 0.8102 1.1320 0.076 Uiso 1 1 calc R U . . .
H28C H 0.6004 0.7766 1.1316 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4312(6) 0.6130(5) 0.9385(5) 0.0542(16) Uani 1 1 d . . . . .
H29A H 0.4401 0.5553 0.9615 0.065 Uiso 1 1 calc R U . . .
H29B H 0.3806 0.6464 0.9702 0.065 Uiso 1 1 calc R U . . .
H29C H 0.3772 0.5808 0.8584 0.065 Uiso 1 1 calc R U . . .
C30 C 1.0100(6) 0.7670(4) 0.9081(5) 0.0425(13) Uani 1 1 d . . . . .
C31 C 1.0503(7) 0.8876(5) 0.9791(6) 0.0553(16) Uani 1 1 d . . . . .
H31A H 1.0676 0.8970 1.0531 0.066 Uiso 1 1 calc R U . . .
H31B H 1.1372 0.9365 0.9831 0.066 Uiso 1 1 calc R U . . .
H31C H 0.9717 0.9058 0.9463 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9841(7) 0.7557(5) 0.7941(6) 0.0529(15) Uani 1 1 d . . . . .
H32A H 1.0703 0.8073 0.7996 0.064 Uiso 1 1 calc R U . . .
H32B H 0.9614 0.6802 0.7480 0.064 Uiso 1 1 calc R U . . .
H32C H 0.9038 0.7723 0.7615 0.064 Uiso 1 1 calc R U . . .
C33 C 1.1390(6) 0.7448(5) 0.9635(5) 0.0545(16) Uani 1 1 d . . . . .
H33A H 1.1537 0.7526 1.0366 0.065 Uiso 1 1 calc R U . . .
H33B H 1.1202 0.6699 0.9190 0.065 Uiso 1 1 calc R U . . .
H33C H 1.2251 0.7979 0.9701 0.065 Uiso 1 1 calc R U . . .
C34 C 1.0816(6) 0.5396(5) 0.6785(6) 0.0567(17) Uani 1 1 d . . . . .
H34A H 1.1445 0.5385 0.6452 0.068 Uiso 1 1 calc R U . . .
H34B H 1.0425 0.5917 0.6672 0.068 Uiso 1 1 calc R U . . .
H34C H 1.1365 0.5623 0.7572 0.068 Uiso 1 1 calc R U . . .
C35 C 1.0522(6) 0.3965(6) 0.8680(5) 0.0528(15) Uani 1 1 d . . . . .
H35A H 1.0844 0.3513 0.9018 0.063 Uiso 1 1 calc R U . . .
H35B H 1.1232 0.4339 0.8494 0.063 Uiso 1 1 calc R U . . .
H35C H 1.0413 0.4514 0.9195 0.063 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.955(3) . ?
Ni1 N2 2.060(4) . ?
Ni1 N1 2.068(4) . ?
Ni1 O4 2.083(4) . ?
Ni1 O5 2.132(4) . ?
Ni1 O1 2.242(3) . ?
Cl1 O6 1.375(8) . ?
Cl1 O9 1.385(6) . ?
Cl1 O8 1.418(5) . ?
Cl1 O7 1.433(5) . ?
O1 C1 1.403(6) . ?
O1 H4 0.92(2) . ?
O2 C8 1.330(5) . ?
O3 C4 1.377(7) . ?
O3 C21 1.423(9) . ?
O4 C34 1.409(7) . ?
O4 H2 0.918(19) . ?
O5 C35 1.430(7) . ?
O5 H1 0.63(8) . ?
N1 C20 1.474(6) . ?
N1 C7 1.485(6) . ?
N1 C14 1.510(6) . ?
N2 C15 1.342(6) . ?
N2 C19 1.356(6) . ?
C1 C6 1.393(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.388(7) . ?
C2 C22 1.528(7) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.514(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.410(7) . ?
C8 C9 1.431(7) . ?
C9 C10 1.400(7) . ?
C9 C30 1.537(8) . ?
C10 C11 1.402(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 C26 1.541(6) . ?
C12 C13 1.408(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.495(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.538(7) . ?
C22 C25 1.544(7) . ?
C22 C24 1.546(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.515(9) . ?
C26 C28 1.522(8) . ?
C26 C29 1.532(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.523(9) . ?
C30 C31 1.542(7) . ?
C30 C33 1.545(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 Ni1 N2 103.00(15) . . ?
O2 Ni1 N1 96.04(14) . . ?
N2 Ni1 N1 82.29(16) . . ?
O2 Ni1 O4 92.17(15) . . ?
N2 Ni1 O4 92.90(16) . . ?
N1 Ni1 O4 171.24(15) . . ?
O2 Ni1 O5 89.22(16) . . ?
N2 Ni1 O5 167.45(17) . . ?
N1 Ni1 O5 93.72(17) . . ?
O4 Ni1 O5 89.43(17) . . ?
O2 Ni1 O1 167.39(13) . . ?
N2 Ni1 O1 89.31(14) . . ?
N1 Ni1 O1 88.24(14) . . ?
O4 Ni1 O1 84.36(14) . . ?
O5 Ni1 O1 78.64(15) . . ?
O6 Cl1 O9 107.7(7) . . ?
O6 Cl1 O8 110.4(5) . . ?
O9 Cl1 O8 108.7(4) . . ?
O6 Cl1 O7 111.3(5) . . ?
O9 Cl1 O7 108.4(4) . . ?
O8 Cl1 O7 110.2(3) . . ?
C1 O1 Ni1 121.8(3) . . ?
C1 O1 H4 131(2) . . ?
Ni1 O1 H4 104.7(17) . . ?
C8 O2 Ni1 125.3(3) . . ?
C4 O3 C21 116.5(5) . . ?
C34 O4 Ni1 126.5(3) . . ?
C34 O4 H2 108(3) . . ?
Ni1 O4 H2 106(3) . . ?
C35 O5 Ni1 124.1(4) . . ?
C35 O5 H1 117(8) . . ?
Ni1 O5 H1 112(8) . . ?
C20 N1 C7 110.3(4) . . ?
C20 N1 C14 110.6(3) . . ?
C7 N1 C14 108.5(4) . . ?
C20 N1 Ni1 110.6(3) . . ?
C7 N1 Ni1 110.2(3) . . ?
C14 N1 Ni1 106.6(3) . . ?
C15 N2 C19 117.7(4) . . ?
C15 N2 Ni1 128.0(3) . . ?
C19 N2 Ni1 113.3(3) . . ?
C6 C1 C2 123.3(4) . . ?
C6 C1 O1 113.4(4) . . ?
C2 C1 O1 123.2(4) . . ?
C3 C2 C1 115.2(4) . . ?
C3 C2 C22 121.2(4) . . ?
C1 C2 C22 123.6(4) . . ?
C2 C3 C4 122.8(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 O3 123.0(5) . . ?
C5 C4 C3 120.4(5) . . ?
O3 C4 C3 116.6(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 119.5(4) . . ?
C1 C6 C7 121.3(4) . . ?
N1 C7 C6 112.8(4) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C13 120.6(4) . . ?
O2 C8 C9 120.9(5) . . ?
C13 C8 C9 118.5(4) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 C30 121.1(4) . . ?
C8 C9 C30 120.6(4) . . ?
C9 C10 C11 123.6(5) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 116.9(4) . . ?
C12 C11 C26 122.8(5) . . ?
C10 C11 C26 120.2(4) . . ?
C11 C12 C13 122.1(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 C14 118.6(5) . . ?
C8 C13 C14 121.2(4) . . ?
C13 C14 N1 113.2(4) . . ?
C13 C14 H14A 108.9 . . ?
N1 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
N1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 123.7(5) . . ?
N2 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
C18 C17 C16 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N2 C19 C18 121.3(5) . . ?
N2 C19 C20 116.1(4) . . ?
C18 C19 C20 122.4(4) . . ?
N1 C20 C19 111.8(4) . . ?
N1 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 C23 110.5(4) . . ?
C2 C22 C25 111.6(4) . . ?
C23 C22 C25 107.6(5) . . ?
C2 C22 C24 110.9(4) . . ?
C23 C22 C24 110.1(5) . . ?
C25 C22 C24 106.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 111.4(6) . . ?
C27 C26 C29 106.5(5) . . ?
C28 C26 C29 106.8(5) . . ?
C27 C26 C11 110.6(5) . . ?
C28 C26 C11 109.8(4) . . ?
C29 C26 C11 111.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C9 109.0(4) . . ?
C32 C30 C31 107.9(5) . . ?
C9 C30 C31 112.1(4) . . ?
C32 C30 C33 110.9(5) . . ?
C9 C30 C33 110.4(5) . . ?
C31 C30 C33 106.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C1 C6 -45.6(5) . . . . ?
Ni1 O1 C1 C2 132.3(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
O1 C1 C2 C3 -176.9(5) . . . . ?
C6 C1 C2 C22 -179.3(5) . . . . ?
O1 C1 C2 C22 3.0(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C22 C2 C3 C4 -179.7(5) . . . . ?
C21 O3 C4 C5 32.8(12) . . . . ?
C21 O3 C4 C3 -150.1(8) . . . . ?
C2 C3 C4 C5 -0.9(10) . . . . ?
C2 C3 C4 O3 -178.1(6) . . . . ?
O3 C4 C5 C6 177.5(6) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
O1 C1 C6 C5 176.8(4) . . . . ?
C2 C1 C6 C7 178.7(5) . . . . ?
O1 C1 C6 C7 -3.4(7) . . . . ?
C20 N1 C7 C6 51.3(5) . . . . ?
C14 N1 C7 C6 172.5(4) . . . . ?
Ni1 N1 C7 C6 -71.1(4) . . . . ?
C5 C6 C7 N1 -109.6(5) . . . . ?
C1 C6 C7 N1 70.5(6) . . . . ?
Ni1 O2 C8 C13 29.0(6) . . . . ?
Ni1 O2 C8 C9 -152.3(4) . . . . ?
O2 C8 C9 C10 175.6(4) . . . . ?
C13 C8 C9 C10 -5.6(7) . . . . ?
O2 C8 C9 C30 -2.7(7) . . . . ?
C13 C8 C9 C30 176.1(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C30 C9 C10 C11 177.6(5) . . . . ?
C9 C10 C11 C12 4.5(7) . . . . ?
C9 C10 C11 C26 -177.6(5) . . . . ?
C10 C11 C12 C13 -2.0(7) . . . . ?
C26 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C8 -4.3(7) . . . . ?
C11 C12 C13 C14 174.6(4) . . . . ?
O2 C8 C13 C12 -173.2(4) . . . . ?
C9 C8 C13 C12 8.0(7) . . . . ?
O2 C8 C13 C14 8.0(7) . . . . ?
C9 C8 C13 C14 -170.8(4) . . . . ?
C12 C13 C14 N1 119.2(5) . . . . ?
C8 C13 C14 N1 -62.0(6) . . . . ?
C20 N1 C14 C13 -55.6(5) . . . . ?
C7 N1 C14 C13 -176.6(4) . . . . ?
Ni1 N1 C14 C13 64.7(4) . . . . ?
C19 N2 C15 C16 -2.9(7) . . . . ?
Ni1 N2 C15 C16 165.1(4) . . . . ?
N2 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 3.2(7) . . . . ?
C16 C17 C18 C19 -1.9(7) . . . . ?
C15 N2 C19 C18 4.2(6) . . . . ?
Ni1 N2 C19 C18 -165.5(3) . . . . ?
C15 N2 C19 C20 -171.1(4) . . . . ?
Ni1 N2 C19 C20 19.1(5) . . . . ?
C17 C18 C19 N2 -1.9(7) . . . . ?
C17 C18 C19 C20 173.2(4) . . . . ?
C7 N1 C20 C19 -99.7(4) . . . . ?
C14 N1 C20 C19 140.3(4) . . . . ?
Ni1 N1 C20 C19 22.4(4) . . . . ?
N2 C19 C20 N1 -28.0(5) . . . . ?
C18 C19 C20 N1 156.7(4) . . . . ?
C3 C2 C22 C23 122.5(6) . . . . ?
C1 C2 C22 C23 -57.4(7) . . . . ?
C3 C2 C22 C25 2.8(7) . . . . ?
C1 C2 C22 C25 -177.1(5) . . . . ?
C3 C2 C22 C24 -115.1(6) . . . . ?
C1 C2 C22 C24 65.0(6) . . . . ?
C12 C11 C26 C27 -132.7(6) . . . . ?
C10 C11 C26 C27 49.5(7) . . . . ?
C12 C11 C26 C28 104.0(6) . . . . ?
C10 C11 C26 C28 -73.8(7) . . . . ?
C12 C11 C26 C29 -14.3(7) . . . . ?
C10 C11 C26 C29 167.9(5) . . . . ?
C10 C9 C30 C32 -113.2(5) . . . . ?
C8 C9 C30 C32 65.1(6) . . . . ?
C10 C9 C30 C31 6.1(7) . . . . ?
C8 C9 C30 C31 -175.5(5) . . . . ?
C10 C9 C30 C33 124.7(5) . . . . ?
C8 C9 C30 C33 -57.0(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H4 O7 . . . 2.763(7) 0.921 1.924 150.5 no
O4 H2 O7 . . . 2.941(9) 0.918 2.070 158.0 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_180625
_database_code_depnum_ccdc_archive 'CCDC 2053874'
loop_
_audit_author_name
_audit_author_address
'Yuichi Shimazaki'
;Ibaraki Uniersity
Japan
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H55 Cl N3 Ni O8'
_chemical_formula_moiety         'C36 H55 Cl N3 Ni O8'
_chemical_formula_weight         752.00
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.2054(14)
_cell_length_b                   14.0233(16)
_cell_length_c                   14.5332(15)
_cell_angle_alpha                105.820(7)
_cell_angle_beta                 110.390(8)
_cell_angle_gamma                107.239(7)
_cell_volume                     1855.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14619
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             802.00
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.937

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17650
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8428
_reflns_number_gt                6648
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1488
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8428
_refine_ls_number_parameters     450
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0967P)²+1.5225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.81739(4) 0.39316(3) 0.67075(3) 0.02227(12) Uani 1 1 d . . . . .
Cl1 Cl 1.18524(9) 0.28155(6) 0.64518(7) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.7555(2) 0.23486(15) 0.55571(16) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.9083(2) 0.54028(15) 0.79060(16) 0.0273(4) Uani 1 1 d . . . . .
O3 O 0.9762(2) 0.43658(19) 0.62366(19) 0.0338(5) Uani 1 1 d . . . . .
O4 O 0.9402(2) 0.33989(17) 0.77591(18) 0.0307(4) Uani 1 1 d . . . . .
O5 O 1.1417(6) 0.3145(3) 0.5613(3) 0.122(2) Uani 1 1 d . . . . .
O6 O 1.0722(3) 0.2516(3) 0.6712(4) 0.0935(14) Uani 1 1 d . . . . .
O7 O 1.3075(3) 0.3717(2) 0.7371(2) 0.0552(7) Uani 1 1 d . . . . .
O8 O 1.2108(3) 0.1882(2) 0.6136(3) 0.0654(9) Uani 1 1 d . . . . .
N1 N 0.6441(2) 0.33675(17) 0.69742(18) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.6771(3) 0.41660(18) 0.55195(19) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.1905(3) -0.0340(2) 0.3193(2) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.6278(3) 0.1615(2) 0.5007(2) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.5658(3) 0.0916(2) 0.3854(2) 0.0269(6) Uani 1 1 d . . . . .
C3 C 0.4239(3) 0.0259(2) 0.3299(2) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.3843 -0.0184 0.2566 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3328(3) 0.0218(2) 0.3789(2) 0.0291(6) Uani 1 1 d . . . . .
C5 C 0.3959(3) 0.0827(2) 0.4924(2) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.3398 0.0773 0.5269 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5370(3) 0.1490(2) 0.5516(2) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.6002(3) 0.2170(2) 0.6709(2) 0.0243(5) Uani 1 1 d . . . . .
H7A H 0.5316 0.1921 0.6954 0.029 Uiso 1 1 calc R U . . .
H7B H 0.6819 0.2064 0.7092 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8437(3) 0.5843(2) 0.8370(2) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.8857(3) 0.7008(2) 0.8784(2) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.8123(3) 0.7426(2) 0.9258(2) 0.0267(6) Uani 1 1 d . . . . .
H10 H 0.8412 0.8182 0.9536 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6980(3) 0.6777(2) 0.9341(2) 0.0252(5) Uani 1 1 d . . . . .
C12 C 0.6602(3) 0.5650(2) 0.8950(2) 0.0251(5) Uani 1 1 d . . . . .
H12 H 0.5854 0.5192 0.8997 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7318(3) 0.5191(2) 0.8489(2) 0.0237(5) Uani 1 1 d . . . . .
C14 C 0.6896(3) 0.3971(2) 0.8146(2) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.7691 0.3866 0.8572 0.029 Uiso 1 1 calc R U . . .
H14B H 0.6129 0.3659 0.8297 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5270(3) 0.3544(2) 0.6293(2) 0.0244(5) Uani 1 1 d . . . . .
H15A H 0.5229 0.4180 0.6733 0.029 Uiso 1 1 calc R U . . .
H15B H 0.4384 0.2909 0.6013 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5438(3) 0.3721(2) 0.5360(2) 0.0239(5) Uani 1 1 d . . . . .
C17 C 0.4291(3) 0.3516(2) 0.4428(2) 0.0292(6) Uani 1 1 d . . . . .
H17 H 0.3375 0.3177 0.4323 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4529(3) 0.3823(2) 0.3656(2) 0.0319(6) Uani 1 1 d . . . . .
H18 H 0.3776 0.3685 0.3020 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5911(4) 0.4341(2) 0.3848(2) 0.0321(6) Uani 1 1 d . . . . .
H19 H 0.6101 0.4584 0.3358 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6997(3) 0.4488(2) 0.4775(2) 0.0292(6) Uani 1 1 d . . . . .
H20 H 0.7920 0.4821 0.4893 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1092(4) 0.5299(3) 0.6917(4) 0.0525(10) Uani 1 1 d . . . . .
H21A H 1.1655 0.5345 0.6547 0.063 Uiso 1 1 calc R U . . .
H21B H 1.0948 0.5953 0.7096 0.063 Uiso 1 1 calc R U . . .
H21C H 1.1571 0.5229 0.7569 0.063 Uiso 1 1 calc R U . . .
C22 C 1.0578(4) 0.4088(3) 0.8820(3) 0.0433(8) Uani 1 1 d . . . . .
H22A H 1.0942 0.3642 0.9118 0.052 Uiso 1 1 calc R U . . .
H22B H 1.1306 0.4611 0.8772 0.052 Uiso 1 1 calc R U . . .
H22C H 1.0273 0.4471 0.9278 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0982(4) -0.0116(3) 0.3647(3) 0.0503(9) Uani 1 1 d . . . . .
H23A H 0.0012 -0.0581 0.3119 0.060 Uiso 1 1 calc R U . . .
H23B H 0.1178 -0.0260 0.4279 0.060 Uiso 1 1 calc R U . . .
H23C H 0.1152 0.0641 0.3839 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1236(4) -0.0978(3) 0.2037(3) 0.0456(8) Uani 1 1 d . . . . .
H24A H 0.0229 -0.1311 0.1758 0.055 Uiso 1 1 calc R U . . .
H24B H 0.1484 -0.0504 0.1699 0.055 Uiso 1 1 calc R U . . .
H24C H 0.1551 -0.1541 0.1886 0.055 Uiso 1 1 calc R U . . .
C25 C 0.6574(3) 0.0991(2) 0.3276(2) 0.0298(6) Uani 1 1 d . . . . .
C26 C 0.5717(4) 0.0186(3) 0.2068(3) 0.0396(8) Uani 1 1 d . . . . .
H26A H 0.6323 0.0256 0.1734 0.048 Uiso 1 1 calc R U . . .
H26B H 0.5336 -0.0554 0.2001 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4958 0.0354 0.1717 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7817(4) 0.0731(3) 0.3791(3) 0.0372(7) Uani 1 1 d . . . . .
H27A H 0.8368 0.0785 0.3412 0.045 Uiso 1 1 calc R U . . .
H27B H 0.8399 0.1247 0.4536 0.045 Uiso 1 1 calc R U . . .
H27C H 0.7462 -0.0001 0.3747 0.045 Uiso 1 1 calc R U . . .
C28 C 0.7147(4) 0.2163(2) 0.3334(3) 0.0360(7) Uani 1 1 d . . . . .
H28A H 0.7721 0.2216 0.2974 0.043 Uiso 1 1 calc R U . . .
H28B H 0.6370 0.2317 0.2988 0.043 Uiso 1 1 calc R U . . .
H28C H 0.7705 0.2686 0.4078 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0064(3) 0.7758(2) 0.8670(3) 0.0320(6) Uani 1 1 d . . . . .
C30 C 1.0346(4) 0.8974(3) 0.9132(3) 0.0452(9) Uani 1 1 d . . . . .
H30A H 0.9500 0.9044 0.8770 0.054 Uiso 1 1 calc R U . . .
H30B H 1.0628 0.9233 0.9892 0.054 Uiso 1 1 calc R U . . .
H30C H 1.1085 0.9402 0.9022 0.054 Uiso 1 1 calc R U . . .
C31 C 1.1442(3) 0.7681(3) 0.9270(3) 0.0392(7) Uani 1 1 d . . . . .
H31A H 1.1294 0.6928 0.8996 0.047 Uiso 1 1 calc R U . . .
H31B H 1.2174 0.8118 0.9159 0.047 Uiso 1 1 calc R U . . .
H31C H 1.1717 0.7949 1.0029 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9646(4) 0.7424(3) 0.7458(3) 0.0395(7) Uani 1 1 d . . . . .
H32A H 0.8785 0.7479 0.7104 0.047 Uiso 1 1 calc R U . . .
H32B H 1.0384 0.7905 0.7384 0.047 Uiso 1 1 calc R U . . .
H32C H 0.9509 0.6680 0.7132 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6211(3) 0.7306(2) 0.9853(2) 0.0287(6) Uani 1 1 d . . . . .
C34 C 0.7244(4) 0.8122(3) 1.1029(3) 0.0419(8) Uani 1 1 d . . . . .
H34A H 0.8028 0.8667 1.1054 0.050 Uiso 1 1 calc R U . . .
H34B H 0.6772 0.8474 1.1335 0.050 Uiso 1 1 calc R U . . .
H34C H 0.7580 0.7737 1.1435 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5643(5) 0.7930(3) 0.9234(3) 0.0503(9) Uani 1 1 d . . . . .
H35A H 0.6408 0.8470 0.9235 0.060 Uiso 1 1 calc R U . . .
H35B H 0.4959 0.7423 0.8501 0.060 Uiso 1 1 calc R U . . .
H35C H 0.5204 0.8289 0.9575 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4981(4) 0.6454(3) 0.9841(3) 0.0472(9) Uani 1 1 d . . . . .
H36A H 0.4318 0.5933 0.9108 0.057 Uiso 1 1 calc R U . . .
H36B H 0.5329 0.6077 1.0253 0.057 Uiso 1 1 calc R U . . .
H36C H 0.4520 0.6815 1.0153 0.057 Uiso 1 1 calc R U . . .
H1 H 0.968(5) 0.311(4) 0.740(4) 0.053(13) Uiso 1 1 d . . . . .
H2 H 0.989(4) 0.385(3) 0.602(3) 0.041(11) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.9714(19) . ?
Ni1 N2 2.070(2) . ?
Ni1 N1 2.081(2) . ?
Ni1 O3 2.107(2) . ?
Ni1 O1 2.1120(19) . ?
Ni1 O4 2.134(2) . ?
Cl1 O5 1.401(3) . ?
Cl1 O8 1.412(3) . ?
Cl1 O6 1.425(3) . ?
Cl1 O7 1.427(3) . ?
O1 C1 1.276(3) . ?
O2 C8 1.319(3) . ?
O3 C21 1.422(4) . ?
O3 H2 0.78(4) . ?
O4 C22 1.437(4) . ?
O4 H1 0.78(4) . ?
N1 C15 1.478(4) . ?
N1 C14 1.493(3) . ?
N1 C7 1.495(3) . ?
N2 C16 1.341(4) . ?
N2 C20 1.352(4) . ?
N3 C4 1.355(4) . ?
N3 C24 1.446(4) . ?
N3 C23 1.469(5) . ?
C1 C6 1.449(4) . ?
C1 C2 1.464(4) . ?
C2 C3 1.364(4) . ?
C2 C25 1.535(4) . ?
C3 C4 1.430(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(4) . ?
C5 C6 1.359(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.413(4) . ?
C8 C9 1.436(4) . ?
C9 C10 1.399(4) . ?
C9 C29 1.540(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(4) . ?
C11 C33 1.541(4) . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.513(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.507(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.387(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.536(5) . ?
C25 C26 1.543(4) . ?
C25 C28 1.543(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.538(5) . ?
C29 C30 1.538(4) . ?
C29 C32 1.545(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.524(4) . ?
C33 C34 1.530(4) . ?
C33 C35 1.530(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
O2 Ni1 N2 99.70(9) . . ?
O2 Ni1 N1 94.35(8) . . ?
N2 Ni1 N1 82.23(9) . . ?
O2 Ni1 O3 91.86(9) . . ?
N2 Ni1 O3 93.46(9) . . ?
N1 Ni1 O3 172.95(9) . . ?
O2 Ni1 O1 169.62(8) . . ?
N2 Ni1 O1 89.32(8) . . ?
N1 Ni1 O1 91.95(8) . . ?
O3 Ni1 O1 82.39(8) . . ?
O2 Ni1 O4 89.66(9) . . ?
N2 Ni1 O4 170.24(9) . . ?
N1 Ni1 O4 94.38(9) . . ?
O3 Ni1 O4 88.97(9) . . ?
O1 Ni1 O4 81.63(8) . . ?
O5 Cl1 O8 112.2(3) . . ?
O5 Cl1 O6 107.1(3) . . ?
O8 Cl1 O6 107.36(19) . . ?
O5 Cl1 O7 109.2(2) . . ?
O8 Cl1 O7 111.2(2) . . ?
O6 Cl1 O7 109.7(2) . . ?
C1 O1 Ni1 123.31(17) . . ?
C8 O2 Ni1 125.08(17) . . ?
C21 O3 Ni1 123.0(2) . . ?
C21 O3 H2 109(3) . . ?
Ni1 O3 H2 108(3) . . ?
C22 O4 Ni1 126.3(2) . . ?
C22 O4 H1 108(3) . . ?
Ni1 O4 H1 100(3) . . ?
C15 N1 C14 110.9(2) . . ?
C15 N1 C7 110.6(2) . . ?
C14 N1 C7 108.88(19) . . ?
C15 N1 Ni1 110.38(16) . . ?
C14 N1 Ni1 108.15(16) . . ?
C7 N1 Ni1 107.80(16) . . ?
C16 N2 C20 118.3(3) . . ?
C16 N2 Ni1 113.34(18) . . ?
C20 N2 Ni1 126.7(2) . . ?
C4 N3 C24 121.5(3) . . ?
C4 N3 C23 120.5(3) . . ?
C24 N3 C23 116.5(3) . . ?
O1 C1 C6 119.7(2) . . ?
O1 C1 C2 122.4(2) . . ?
C6 C1 C2 117.8(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C25 121.3(3) . . ?
C1 C2 C25 120.3(3) . . ?
C2 C3 C4 123.3(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N3 C4 C5 120.5(3) . . ?
N3 C4 C3 121.7(3) . . ?
C5 C4 C3 117.8(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 120.1(2) . . ?
C1 C6 C7 118.5(2) . . ?
N1 C7 C6 112.0(2) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 C13 121.4(2) . . ?
O2 C8 C9 121.0(2) . . ?
C13 C8 C9 117.6(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 C29 121.7(2) . . ?
C8 C9 C29 119.8(2) . . ?
C11 C10 C9 124.1(2) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 C10 116.5(2) . . ?
C12 C11 C33 122.9(2) . . ?
C10 C11 C33 120.6(2) . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C8 121.5(2) . . ?
C12 C13 C14 118.3(2) . . ?
C8 C13 C14 120.2(2) . . ?
N1 C14 C13 113.0(2) . . ?
N1 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 112.2(2) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C17 122.2(3) . . ?
N2 C16 C15 115.9(2) . . ?
C17 C16 C15 121.7(2) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C20 C19 122.5(3) . . ?
N2 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C25 C27 111.5(2) . . ?
C2 C25 C26 111.9(3) . . ?
C27 C25 C26 107.7(2) . . ?
C2 C25 C28 109.0(2) . . ?
C27 C25 C28 109.4(3) . . ?
C26 C25 C28 107.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 107.8(3) . . ?
C31 C29 C9 110.1(3) . . ?
C30 C29 C9 112.7(2) . . ?
C31 C29 C32 111.2(3) . . ?
C30 C29 C32 105.6(3) . . ?
C9 C29 C32 109.3(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 108.1(3) . . ?
C36 C33 C35 108.7(3) . . ?
C34 C33 C35 108.5(3) . . ?
C36 C33 C11 112.1(2) . . ?
C34 C33 C11 109.7(3) . . ?
C35 C33 C11 109.6(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C1 C6 -39.0(3) . . . . ?
Ni1 O1 C1 C2 138.0(2) . . . . ?
O1 C1 C2 C3 -171.3(3) . . . . ?
C6 C1 C2 C3 5.8(4) . . . . ?
O1 C1 C2 C25 4.3(4) . . . . ?
C6 C1 C2 C25 -178.6(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C25 C2 C3 C4 -175.7(3) . . . . ?
C24 N3 C4 C5 -179.3(3) . . . . ?
C23 N3 C4 C5 15.0(5) . . . . ?
C24 N3 C4 C3 3.8(5) . . . . ?
C23 N3 C4 C3 -161.9(3) . . . . ?
C2 C3 C4 N3 171.9(3) . . . . ?
C2 C3 C4 C5 -5.1(4) . . . . ?
N3 C4 C5 C6 -172.5(3) . . . . ?
C3 C4 C5 C6 4.5(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 177.0(2) . . . . ?
O1 C1 C6 C5 170.8(3) . . . . ?
C2 C1 C6 C5 -6.4(4) . . . . ?
O1 C1 C6 C7 -5.1(4) . . . . ?
C2 C1 C6 C7 177.7(2) . . . . ?
C15 N1 C7 C6 51.2(3) . . . . ?
C14 N1 C7 C6 173.4(2) . . . . ?
Ni1 N1 C7 C6 -69.5(2) . . . . ?
C5 C6 C7 N1 -108.4(3) . . . . ?
C1 C6 C7 N1 67.5(3) . . . . ?
Ni1 O2 C8 C13 33.7(4) . . . . ?
Ni1 O2 C8 C9 -146.9(2) . . . . ?
O2 C8 C9 C10 179.4(3) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
O2 C8 C9 C29 1.0(4) . . . . ?
C13 C8 C9 C29 -179.6(3) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C29 C9 C10 C11 177.2(3) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C9 C10 C11 C33 -178.5(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C33 C11 C12 C13 -180.0(3) . . . . ?
C11 C12 C13 C8 -1.8(4) . . . . ?
C11 C12 C13 C14 176.5(3) . . . . ?
O2 C8 C13 C12 -178.0(3) . . . . ?
C9 C8 C13 C12 2.7(4) . . . . ?
O2 C8 C13 C14 3.9(4) . . . . ?
C9 C8 C13 C14 -175.5(3) . . . . ?
C15 N1 C14 C13 -56.2(3) . . . . ?
C7 N1 C14 C13 -178.2(2) . . . . ?
Ni1 N1 C14 C13 65.0(2) . . . . ?
C12 C13 C14 N1 122.0(3) . . . . ?
C8 C13 C14 N1 -59.7(3) . . . . ?
C14 N1 C15 C16 138.5(2) . . . . ?
C7 N1 C15 C16 -100.6(2) . . . . ?
Ni1 N1 C15 C16 18.7(3) . . . . ?
C20 N2 C16 C17 4.4(4) . . . . ?
Ni1 N2 C16 C17 -161.9(2) . . . . ?
C20 N2 C16 C15 -170.7(2) . . . . ?
Ni1 N2 C16 C15 23.0(3) . . . . ?
N1 C15 C16 N2 -28.2(3) . . . . ?
N1 C15 C16 C17 156.7(2) . . . . ?
N2 C16 C17 C18 -2.8(4) . . . . ?
C15 C16 C17 C18 172.0(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 2.9(4) . . . . ?
C16 N2 C20 C19 -2.3(4) . . . . ?
Ni1 N2 C20 C19 161.9(2) . . . . ?
C18 C19 C20 N2 -1.3(4) . . . . ?
C3 C2 C25 C27 -125.3(3) . . . . ?
C1 C2 C25 C27 59.3(3) . . . . ?
C3 C2 C25 C26 -4.6(4) . . . . ?
C1 C2 C25 C26 179.9(3) . . . . ?
C3 C2 C25 C28 113.8(3) . . . . ?
C1 C2 C25 C28 -61.6(3) . . . . ?
C10 C9 C29 C31 120.7(3) . . . . ?
C8 C9 C29 C31 -61.0(4) . . . . ?
C10 C9 C29 C30 0.3(4) . . . . ?
C8 C9 C29 C30 178.6(3) . . . . ?
C10 C9 C29 C32 -116.9(3) . . . . ?
C8 C9 C29 C32 61.5(4) . . . . ?
C12 C11 C33 C36 -2.0(4) . . . . ?
C10 C11 C33 C36 178.7(3) . . . . ?
C12 C11 C33 C34 118.2(3) . . . . ?
C10 C11 C33 C34 -61.1(4) . . . . ?
C12 C11 C33 C35 -122.7(3) . . . . ?
C10 C11 C33 C35 58.0(4) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H1 O6 . . . 2.768(6) 0.78(6) 2.00(6) 170(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
