# 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_ssw383
_database_code_depnum_ccdc_archive 'CCDC 2046516'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H66 Cl2 N4 Ni4 O14, 3(C4 H10 O)'
_chemical_formula_sum            'C52 H96 Cl2 N4 Ni4 O17'
_chemical_formula_weight         1355.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3361(6)
_cell_length_b                   13.8643(7)
_cell_length_c                   17.3381(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.34
_cell_angle_gamma                90
_cell_volume                     3205.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123
_cell_measurement_reflns_used    3770
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      69.9
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.231
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.79
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45885
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         6.021
_diffrn_ambient_temperature      123
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             5928
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5928
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+5.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(C3AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Rigid body (RIGU) restrains
 C0AA, O9, C1AA, C2AA, C3AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Fixed Sof: O9(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AA(0.5)
 H1AA(0.5) H1AB(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5) C3AA(0.5) H3AA(0.5)
 H3AB(0.5) H3AC(0.5)
5.a Free rotating group:
 O9(C0AA,C1AA,C2AA,C3AA)
5.b Ternary CH refined with riding coordinates:
 C65(H65)
5.c Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C61(H61A,H61B), C00T(H00G,H00H), C00U(H00I,H00J), C1AA(H1AA,
 H1AB), C2AA(H2AA,H2AB)
5.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C5(H5A), C3(H3)
5.e Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C00W(H00D,H00E,H00F), C00X(H00K,H00L,H00M), C67(H67A,H67B,H67C),
 C00Z(H00N,H00O,H00P), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C0AA(H0AA,
 H0AB,H0AC), C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.56545(4) 0.07479(4) 0.54568(3) 0.01849(17) Uani 1 1 d . . . . .
Ni2 Ni 0.46067(3) 0.16964(4) 0.41625(3) 0.01801(17) Uani 1 1 d . . . . .
Cl1 Cl 0.53627(5) -0.01650(5) 0.66773(4) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.59907(15) 0.13944(15) 0.44364(11) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.42718(15) 0.06679(14) 0.49990(11) 0.0191(4) Uani 1 1 d . . . . .
O7 O 0.45160(16) 0.28092(15) 0.49554(11) 0.0223(4) Uani 1 1 d . . . . .
O6 O 0.54125(16) 0.21391(15) 0.59179(11) 0.0231(5) Uani 1 1 d . . . . .
O3 O 0.32154(16) 0.20286(18) 0.36647(13) 0.0289(5) Uani 1 1 d . . . . .
O4 O 0.25107(17) 0.26004(18) 0.25150(13) 0.0322(5) Uani 1 1 d . . . . .
O8 O 0.75619(19) 0.49067(19) 0.62460(15) 0.0367(6) Uani 1 1 d . . . . .
O5 O 0.7426(2) 0.0489(2) 0.64575(14) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.50190(18) 0.26945(18) 0.32919(13) 0.0194(5) Uani 1 1 d . . . . .
N1 N 0.7083(2) 0.0895(2) 0.57620(15) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.6771(2) 0.1890(2) 0.42207(17) 0.0199(6) Uani 1 1 d . . . . .
C6 C 0.6796(2) 0.2406(2) 0.35043(17) 0.0223(6) Uani 1 1 d . . . . .
C64 C 0.4252(2) 0.2626(2) 0.26926(16) 0.0225(6) Uani 1 1 d . . . . .
H64A H 0.429567 0.199167 0.243219 0.027 Uiso 1 1 calc R U . . .
H64B H 0.435570 0.313644 0.230211 0.027 Uiso 1 1 calc R U . . .
C00H C 0.4992(2) 0.2849(2) 0.55803(16) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.7630(2) 0.1902(2) 0.46761(18) 0.0243(6) Uani 1 1 d . . . . .
C21 C 0.7733(2) 0.1394(2) 0.54176(19) 0.0284(7) Uani 1 1 d . . . . .
H21 H 0.836685 0.144753 0.566748 0.034 Uiso 1 1 calc R U . . .
C00K C 0.5045(3) 0.3872(2) 0.59598(18) 0.0294(7) Uani 1 1 d . . . . .
H00A H 0.523358 0.434967 0.556984 0.044 Uiso 1 1 calc R U . . .
H00B H 0.554603 0.386895 0.637528 0.044 Uiso 1 1 calc R U . . .
H00C H 0.438749 0.403935 0.617167 0.044 Uiso 1 1 calc R U . . .
C61 C 0.5951(2) 0.2344(2) 0.29506(16) 0.0217(6) Uani 1 1 d . . . . .
H61A H 0.610748 0.273210 0.248742 0.026 Uiso 1 1 calc R U . . .
H61B H 0.586177 0.166531 0.278634 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7624(2) 0.2913(2) 0.32770(18) 0.0251(6) Uani 1 1 d . . . . .
H5A H 0.760893 0.325511 0.280225 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3501(2) 0.0844(2) 0.55398(19) 0.0285(7) Uani 1 1 d . . . . .
H31A H 0.365545 0.050555 0.602248 0.043 Uiso 1 1 calc R U . . .
H31B H 0.286104 0.060905 0.533202 0.043 Uiso 1 1 calc R U . . .
H31C H 0.345334 0.153795 0.563913 0.043 Uiso 1 1 calc R U . . .
C63 C 0.5127(2) 0.3753(2) 0.35463(17) 0.0240(6) Uani 1 1 d . . . . .
H63A H 0.448710 0.398135 0.375285 0.036 Uiso 1 1 calc R U . . .
H63B H 0.531519 0.414892 0.310218 0.036 Uiso 1 1 calc R U . . .
H63C H 0.564700 0.380143 0.394608 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8472(2) 0.2934(2) 0.3724(2) 0.0281(7) Uani 1 1 d . . . . .
C65 C 0.3264(2) 0.2738(2) 0.30484(18) 0.0253(7) Uani 1 1 d . . . . .
H65 H 0.320186 0.345094 0.328974 0.030 Uiso 1 1 calc R U . . .
C00R C 0.9390(2) 0.3443(3) 0.3429(2) 0.0341(8) Uani 1 1 d . . . . .
C3 C 0.8449(2) 0.2414(2) 0.4408(2) 0.0286(7) Uani 1 1 d . . . . .
H3 H 0.904031 0.240983 0.471675 0.034 Uiso 1 1 calc R U . . .
C00T C 0.7851(3) 0.4262(3) 0.6863(2) 0.0431(9) Uani 1 1 d . . . . .
H00G H 0.856353 0.407514 0.681104 0.052 Uiso 1 1 calc R U . . .
H00H H 0.743538 0.367082 0.684850 0.052 Uiso 1 1 calc R U . . .
C00U C 0.7646(3) 0.4423(3) 0.5521(2) 0.0451(9) Uani 1 1 d . . . . .
H00I H 0.717401 0.387277 0.549653 0.054 Uiso 1 1 calc R U . . .
H00J H 0.833590 0.417432 0.545316 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2467(3) 0.1658(4) 0.2141(3) 0.0566(13) Uani 1 1 d . . . . .
H69A H 0.293134 0.164729 0.170490 0.085 Uiso 1 1 calc R U . . .
H69B H 0.178352 0.153812 0.195439 0.085 Uiso 1 1 calc R U . . .
H69C H 0.265780 0.115704 0.251235 0.085 Uiso 1 1 calc R U . . .
C00W C 0.9156(3) 0.4458(4) 0.3050(3) 0.0555(12) Uani 1 1 d . . . . .
H00D H 0.872893 0.436725 0.259318 0.083 Uiso 1 1 calc R U . . .
H00E H 0.978483 0.476794 0.289747 0.083 Uiso 1 1 calc R U . . .
H00F H 0.880781 0.486813 0.342291 0.083 Uiso 1 1 calc R U . . .
C00X C 0.7692(4) 0.4797(3) 0.7615(2) 0.0500(11) Uani 1 1 d . . . . .
H00K H 0.806834 0.540382 0.760657 0.075 Uiso 1 1 calc R U . . .
H00L H 0.792766 0.439790 0.804551 0.075 Uiso 1 1 calc R U . . .
H00M H 0.697623 0.493507 0.767798 0.075 Uiso 1 1 calc R U . . .
C67 C 0.2352(3) 0.2130(4) 0.4112(2) 0.0536(12) Uani 1 1 d . . . . .
H67A H 0.216286 0.150095 0.432447 0.080 Uiso 1 1 calc R U . . .
H67B H 0.180351 0.237842 0.379064 0.080 Uiso 1 1 calc R U . . .
H67C H 0.248544 0.258135 0.453571 0.080 Uiso 1 1 calc R U . . .
C00Z C 0.7397(3) 0.5154(4) 0.4894(2) 0.0546(12) Uani 1 1 d . . . . .
H00N H 0.735747 0.482630 0.439363 0.082 Uiso 1 1 calc R U . . .
H00O H 0.792141 0.564868 0.487720 0.082 Uiso 1 1 calc R U . . .
H00P H 0.675065 0.545876 0.500595 0.082 Uiso 1 1 calc R U . . .
C010 C 1.0109(3) 0.3667(4) 0.4085(3) 0.0556(12) Uani 1 1 d . . . . .
H01A H 0.977748 0.408788 0.445981 0.083 Uiso 1 1 calc R U . . .
H01B H 1.070338 0.399300 0.388178 0.083 Uiso 1 1 calc R U . . .
H01C H 1.031094 0.306546 0.433903 0.083 Uiso 1 1 calc R U . . .
C011 C 0.9876(4) 0.2750(4) 0.2853(4) 0.0797(19) Uani 1 1 d . . . . .
H01D H 0.999490 0.212559 0.310232 0.120 Uiso 1 1 calc R U . . .
H01E H 1.051501 0.301882 0.267839 0.120 Uiso 1 1 calc R U . . .
H01F H 0.942744 0.266099 0.240824 0.120 Uiso 1 1 calc R U . . .
O9 O 1.0187(6) 0.0732(5) 0.5097(4) 0.0804(17) Uani 0.5 1 d G U P A -1
C0AA C 0.9484(11) -0.0272(8) 0.4116(7) 0.116(4) Uani 0.5 1 d G U P A -1
H0AA H 1.004850 -0.012567 0.377683 0.174 Uiso 0.5 1 calc R U P A -1
H0AB H 0.894434 0.019507 0.402654 0.174 Uiso 0.5 1 calc R U P A -1
H0AC H 0.923689 -0.092408 0.400688 0.174 Uiso 0.5 1 calc R U P A -1
C1AA C 0.9827(11) -0.0214(5) 0.4950(7) 0.093(3) Uani 0.5 1 d G U P A -1
H1AA H 0.925992 -0.036154 0.529674 0.112 Uiso 0.5 1 calc R U P A -1
H1AB H 1.036548 -0.069046 0.504705 0.112 Uiso 0.5 1 calc R U P A -1
C2AA C 1.0528(8) 0.0866(6) 0.5865(4) 0.083(2) Uani 0.5 1 d G U P A -1
H2AA H 1.108068 0.041087 0.598102 0.099 Uiso 0.5 1 calc R U P A -1
H2AB H 0.997517 0.074079 0.622989 0.099 Uiso 0.5 1 calc R U P A -1
C3AA C 1.0895(7) 0.1897(7) 0.5955(5) 0.081(2) Uani 0.5 1 d G U P A -1
H3AA H 1.133883 0.205864 0.552559 0.122 Uiso 0.5 1 calc R U P A -1
H3AB H 1.126326 0.196068 0.644309 0.122 Uiso 0.5 1 calc R U P A -1
H3AC H 1.031937 0.233621 0.595433 0.122 Uiso 0.5 1 calc R U P A -1
H5 H 0.699(3) 0.026(3) 0.663(2) 0.027(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.4982(8) . ?
Ni1 O1 2.036(2) . ?
Ni1 O2 2.006(2) . ?
Ni1 O2 2.119(2) 3_656 ?
Ni1 O6 2.113(2) . ?
Ni1 N1 1.985(3) . ?
Ni2 Cl1 2.5750(8) 3_656 ?
Ni2 O1 1.949(2) . ?
Ni2 O2 2.084(2) . ?
Ni2 O7 2.070(2) . ?
Ni2 O3 2.093(2) . ?
Ni2 N2 2.123(2) . ?
O1 C1 1.304(4) . ?
O2 C31 1.417(4) . ?
O7 C00H 1.253(4) . ?
O6 C00H 1.273(4) . ?
O3 C65 1.454(4) . ?
O3 C67 1.399(4) . ?
O4 C65 1.374(4) . ?
O4 C69 1.459(5) . ?
O8 C00T 1.445(5) . ?
O8 C00U 1.429(5) . ?
O5 N1 1.405(3) . ?
O5 H5 0.73(4) . ?
N2 C64 1.457(3) . ?
N2 C61 1.463(4) . ?
N2 C63 1.538(4) . ?
N1 C21 1.262(4) . ?
C1 C6 1.434(4) . ?
C1 C2 1.387(4) . ?
C6 C61 1.479(4) . ?
C6 C5 1.369(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.467(4) . ?
C00H C00K 1.566(4) . ?
C2 C21 1.472(4) . ?
C2 C3 1.385(5) . ?
C21 H21 0.9500 . ?
C00K H00A 0.9800 . ?
C00K H00B 0.9800 . ?
C00K H00C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.368(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C4 C00R 1.506(5) . ?
C4 C3 1.388(5) . ?
C65 H65 1.0770 . ?
C00R C00W 1.584(6) . ?
C00R C010 1.515(5) . ?
C00R C011 1.534(6) . ?
C3 H3 0.9500 . ?
C00T H00G 0.9900 . ?
C00T H00H 0.9900 . ?
C00T C00X 1.515(6) . ?
C00U H00I 0.9900 . ?
C00U H00J 0.9900 . ?
C00U C00Z 1.523(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C00W H00D 0.9800 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00X H00K 0.9800 . ?
C00X H00L 0.9800 . ?
C00X H00M 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C00Z H00N 0.9800 . ?
C00Z H00O 0.9800 . ?
C00Z H00P 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
O9 C1AA 1.4194 . ?
O9 C2AA 1.4166 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AA 1.5153 . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.5174 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 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 Cl1 174.54(6) . . ?
O1 Ni1 O2 94.18(8) . 3_656 ?
O1 Ni1 O6 87.81(8) . . ?
O2 Ni1 Cl1 99.19(6) . . ?
O2 Ni1 Cl1 81.63(6) 3_656 . ?
O2 Ni1 O1 83.52(8) . . ?
O2 Ni1 O2 81.13(9) . 3_656 ?
O2 Ni1 O6 93.33(8) . . ?
O6 Ni1 Cl1 96.72(6) . . ?
O6 Ni1 O2 173.85(8) . 3_656 ?
N1 Ni1 Cl1 88.87(8) . . ?
N1 Ni1 O1 88.31(10) . . ?
N1 Ni1 O2 98.51(10) . 3_656 ?
N1 Ni1 O2 171.77(10) . . ?
N1 Ni1 O6 87.36(10) . . ?
O1 Ni2 Cl1 86.70(6) . 3_656 ?
O1 Ni2 O2 83.69(8) . . ?
O1 Ni2 O7 93.28(9) . . ?
O1 Ni2 O3 169.69(9) . . ?
O1 Ni2 N2 93.69(9) . . ?
O2 Ni2 Cl1 80.42(6) . 3_656 ?
O2 Ni2 O3 104.14(9) . . ?
O2 Ni2 N2 176.72(9) . . ?
O7 Ni2 Cl1 172.34(6) . 3_656 ?
O7 Ni2 O2 91.96(8) . . ?
O7 Ni2 O3 93.14(9) . . ?
O7 Ni2 N2 90.16(9) . . ?
O3 Ni2 Cl1 88.01(7) . 3_656 ?
O3 Ni2 N2 78.23(9) . . ?
N2 Ni2 Cl1 97.49(7) . 3_656 ?
Ni1 Cl1 Ni2 86.31(3) . 3_656 ?
Ni2 O1 Ni1 95.35(9) . . ?
C1 O1 Ni1 131.43(18) . . ?
C1 O1 Ni2 124.99(18) . . ?
Ni1 O2 Ni1 98.87(8) . 3_656 ?
Ni1 O2 Ni2 92.13(8) . . ?
Ni2 O2 Ni1 111.33(9) . 3_656 ?
C31 O2 Ni1 116.22(18) . 3_656 ?
C31 O2 Ni1 113.42(18) . . ?
C31 O2 Ni2 120.15(18) . . ?
C00H O7 Ni2 125.1(2) . . ?
C00H O6 Ni1 126.80(18) . . ?
C65 O3 Ni2 114.14(18) . . ?
C67 O3 Ni2 121.6(2) . . ?
C67 O3 C65 112.3(3) . . ?
C65 O4 C69 116.7(3) . . ?
C00U O8 C00T 109.8(3) . . ?
N1 O5 H5 106(3) . . ?
C64 N2 Ni2 106.31(18) . . ?
C64 N2 C61 106.5(2) . . ?
C64 N2 C63 109.3(2) . . ?
C61 N2 Ni2 107.18(18) . . ?
C61 N2 C63 110.8(2) . . ?
C63 N2 Ni2 116.23(17) . . ?
O5 N1 Ni1 119.7(2) . . ?
C21 N1 Ni1 126.3(2) . . ?
C21 N1 O5 113.9(3) . . ?
O1 C1 C6 122.3(3) . . ?
O1 C1 C2 120.0(3) . . ?
C2 C1 C6 117.6(3) . . ?
C1 C6 C61 120.8(3) . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C61 117.1(3) . . ?
N2 C64 H64A 109.9 . . ?
N2 C64 H64B 109.9 . . ?
N2 C64 C65 108.8(2) . . ?
H64A C64 H64B 108.3 . . ?
C65 C64 H64A 109.9 . . ?
C65 C64 H64B 109.9 . . ?
O7 C00H O6 125.7(3) . . ?
O7 C00H C00K 115.1(3) . . ?
O6 C00H C00K 119.2(2) . . ?
C1 C2 C21 124.4(3) . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C21 117.9(3) . . ?
N1 C21 C2 127.9(3) . . ?
N1 C21 H21 116.1 . . ?
C2 C21 H21 116.1 . . ?
C00H C00K H00A 109.5 . . ?
C00H C00K H00B 109.5 . . ?
C00H C00K H00C 109.5 . . ?
H00A C00K H00B 109.5 . . ?
H00A C00K H00C 109.5 . . ?
H00B C00K H00C 109.5 . . ?
N2 C61 C6 111.4(2) . . ?
N2 C61 H61A 109.4 . . ?
N2 C61 H61B 109.4 . . ?
C6 C61 H61A 109.4 . . ?
C6 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.6 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C63 H63A 109.5 . . ?
N2 C63 H63B 109.5 . . ?
N2 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C5 C4 C00R 119.3(3) . . ?
C5 C4 C3 116.8(3) . . ?
C3 C4 C00R 123.8(3) . . ?
O3 C65 C64 106.3(2) . . ?
O3 C65 H65 109.4 . . ?
O4 C65 O3 111.4(3) . . ?
O4 C65 C64 110.9(3) . . ?
O4 C65 H65 109.4 . . ?
C64 C65 H65 109.4 . . ?
C4 C00R C00W 113.5(3) . . ?
C4 C00R C010 110.7(3) . . ?
C4 C00R C011 106.0(3) . . ?
C010 C00R C00W 104.6(3) . . ?
C010 C00R C011 110.5(4) . . ?
C011 C00R C00W 111.7(4) . . ?
C2 C3 C4 125.0(3) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
O8 C00T H00G 110.3 . . ?
O8 C00T H00H 110.3 . . ?
O8 C00T C00X 107.2(3) . . ?
H00G C00T H00H 108.5 . . ?
C00X C00T H00G 110.3 . . ?
C00X C00T H00H 110.3 . . ?
O8 C00U H00I 110.2 . . ?
O8 C00U H00J 110.2 . . ?
O8 C00U C00Z 107.3(3) . . ?
H00I C00U H00J 108.5 . . ?
C00Z C00U H00I 110.2 . . ?
C00Z C00U H00J 110.2 . . ?
O4 C69 H69A 109.5 . . ?
O4 C69 H69B 109.5 . . ?
O4 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C00R C00W H00D 109.5 . . ?
C00R C00W H00E 109.5 . . ?
C00R C00W H00F 109.5 . . ?
H00D C00W H00E 109.5 . . ?
H00D C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
C00T C00X H00K 109.5 . . ?
C00T C00X H00L 109.5 . . ?
C00T C00X H00M 109.5 . . ?
H00K C00X H00L 109.5 . . ?
H00K C00X H00M 109.5 . . ?
H00L C00X H00M 109.5 . . ?
O3 C67 H67A 109.5 . . ?
O3 C67 H67B 109.5 . . ?
O3 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C00U C00Z H00N 109.5 . . ?
C00U C00Z H00O 109.5 . . ?
C00U C00Z H00P 109.5 . . ?
H00N C00Z H00O 109.5 . . ?
H00N C00Z H00P 109.5 . . ?
H00O C00Z H00P 109.5 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00R C011 H01D 109.5 . . ?
C00R C011 H01E 109.5 . . ?
C00R C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C2AA O9 C1AA 113.4 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AA C0AA H0AA 109.5 . . ?
C1AA C0AA H0AB 109.5 . . ?
C1AA C0AA H0AC 109.5 . . ?
O9 C1AA C0AA 108.7 . . ?
O9 C1AA H1AA 109.9 . . ?
O9 C1AA H1AB 109.9 . . ?
C0AA C1AA H1AA 109.9 . . ?
C0AA C1AA H1AB 109.9 . . ?
H1AA C1AA H1AB 108.3 . . ?
O9 C2AA H2AA 109.9 . . ?
O9 C2AA H2AB 109.9 . . ?
O9 C2AA C3AA 108.8 . . ?
H2AA C2AA H2AB 108.3 . . ?
C3AA C2AA H2AA 109.9 . . ?
C3AA C2AA H2AB 109.9 . . ?
C2AA C3AA H3AA 109.5 . . ?
C2AA C3AA H3AB 109.5 . . ?
C2AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 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 -170.7(2) . . . . ?
Ni1 O1 C1 C2 11.8(4) . . . . ?
Ni1 O6 C00H O7 11.1(4) . . . . ?
Ni1 O6 C00H C00K -169.5(2) . . . . ?
Ni1 N1 C21 C2 -6.7(5) . . . . ?
Ni2 O1 C1 C6 -30.4(4) . . . . ?
Ni2 O1 C1 C2 152.1(2) . . . . ?
Ni2 O7 C00H O6 -17.7(4) . . . . ?
Ni2 O7 C00H C00K 162.8(2) . . . . ?
Ni2 O3 C65 O4 150.6(2) . . . . ?
Ni2 O3 C65 C64 29.6(3) . . . . ?
Ni2 N2 C64 C65 52.2(3) . . . . ?
Ni2 N2 C61 C6 -68.1(3) . . . . ?
O1 C1 C6 C61 -4.0(4) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O1 C1 C2 C21 -1.0(5) . . . . ?
O1 C1 C2 C3 178.0(3) . . . . ?
O5 N1 C21 C2 178.9(3) . . . . ?
N2 C64 C65 O3 -53.8(3) . . . . ?
N2 C64 C65 O4 -175.1(2) . . . . ?
C1 C6 C61 N2 60.4(4) . . . . ?
C1 C6 C5 C4 1.1(5) . . . . ?
C1 C2 C21 N1 -1.4(6) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C6 C1 C2 C21 -178.7(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C5 C4 C00R 175.8(3) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C64 N2 C61 C6 178.4(2) . . . . ?
C2 C1 C6 C61 173.6(3) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C21 C2 C3 C4 -179.7(3) . . . . ?
C61 N2 C64 C65 166.2(2) . . . . ?
C61 C6 C5 C4 -174.1(3) . . . . ?
C5 C6 C61 N2 -124.4(3) . . . . ?
C5 C4 C00R C00W 44.4(5) . . . . ?
C5 C4 C00R C010 161.6(4) . . . . ?
C5 C4 C00R C011 -78.5(5) . . . . ?
C5 C4 C3 C2 -1.7(5) . . . . ?
C63 N2 C64 C65 -74.0(3) . . . . ?
C63 N2 C61 C6 59.6(3) . . . . ?
C00R C4 C3 C2 -176.8(3) . . . . ?
C3 C2 C21 N1 179.6(3) . . . . ?
C3 C4 C00R C00W -140.6(4) . . . . ?
C3 C4 C00R C010 -23.4(5) . . . . ?
C3 C4 C00R C011 96.5(5) . . . . ?
C00T O8 C00U C00Z -176.5(3) . . . . ?
C00U O8 C00T C00X -177.0(3) . . . . ?
C69 O4 C65 O3 -57.6(4) . . . . ?
C69 O4 C65 C64 60.6(4) . . . . ?
C67 O3 C65 O4 -65.9(4) . . . . ?
C67 O3 C65 C64 173.1(3) . . . . ?
C1AA O9 C2AA C3AA 180.0 . . . . ?
C2AA O9 C1AA C0AA 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ssw416i
_database_code_depnum_ccdc_archive 'CCDC 2046518'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 Cl2.8 F1.2 N4 Ni4 O12, C4 H10 O'
_chemical_formula_sum            'C42 H78 Cl2.80 F1.20 N4 Ni4 O13'
_chemical_formula_weight         1203.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5697(8)
_cell_length_b                   21.0552(14)
_cell_length_c                   26.071(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.155(6)
_cell_angle_gamma                90
_cell_volume                     5253.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2530
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1568
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38116
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5545
_reflns_number_total             9133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 C01P-H5
 1.948338 with sigma of 0.02
 Ni1-H5
 2.668334 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.4) Cl1(0.4) F2(0.6) F1(0.6)
 Fixed X: H00I(0.50504) H00K(-0.034591)
 Fixed Y: H00I(0.41842) H00K(0.375509)
 Fixed Z: H00I(0.14691) H00K(0.346469)
4.a Ternary CH refined with riding coordinates:
 C015(H015), C01G(H01Z)
4.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C017(H01F,H01G), C01H(H01,HA), C01I(H1,HB), C01K(H13,HE),
 C01R(H16,HR)
4.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C01C(H01Q)
4.d Idealised Me refined as rotating group:
 C016(H01C,H01D,H01E), C018(H01H,H01I,H01J), C019(H01K,H01L,H01M), C01B(H01N,
 H01O,H01P), C01D(H01R,H01S,H01T), C01E(H01U,H01V,H01W), C01F(H01X,H01Y,H),
 C01J(H2,HC,HD), C01L(H3,HF,HG), C01M(H4,HH,HI), C01N(H14,HJ,HK), C01O(H7,HL,
 HM), C01P(H8,HN,HO), C01Q(H15,HP,HQ), C01S(H9,HS,HT), C01T(H10,HU,HV),
 C01U(H11,HW,HX), C01V(H12,HY,HZ)
4.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.05257(6) 0.29449(3) 0.23327(3) 0.0400(2) Uani 1 1 d . . . . .
Ni4 Ni 0.43044(7) 0.49208(3) 0.25491(3) 0.0435(2) Uani 1 1 d . . . . .
Ni1 Ni 0.30783(6) 0.37005(3) 0.19416(3) 0.0437(2) Uani 1 1 d D . . . .
Ni3 Ni 0.17904(7) 0.41442(3) 0.29419(3) 0.0462(2) Uani 1 1 d . . . . .
Cl3 Cl 0.15283(13) 0.19656(6) 0.20793(5) 0.0657(4) Uani 1 1 d . . . . .
Cl4 Cl 0.32770(17) 0.58850(6) 0.28024(6) 0.0860(5) Uani 1 1 d . . . . .
O1AA O 0.2414(2) 0.32993(13) 0.26181(10) 0.0410(7) Uani 1 1 d . . . . .
O0AA O 0.2442(2) 0.45436(13) 0.22580(11) 0.0425(7) Uani 1 1 d . . . . .
O2 O 0.3724(3) 0.43936(13) 0.31615(11) 0.0438(7) Uani 1 1 d . . . . .
O1 O 0.1132(3) 0.34612(13) 0.17118(11) 0.0428(7) Uani 1 1 d . . . . .
O00D O -0.2674(3) 0.21649(13) 0.32652(11) 0.0503(8) Uani 1 1 d . . . . .
O00E O -0.0456(3) 0.24661(13) 0.29761(11) 0.0451(7) Uani 1 1 d . . . . .
O00F O 0.2325(3) 0.27518(14) 0.50190(12) 0.0549(8) Uani 1 1 d . . . . .
O00G O 0.5256(3) 0.54072(13) 0.19022(12) 0.0501(8) Uani 1 1 d . . . . .
O5 O 0.3909(3) 0.28039(15) 0.17383(13) 0.0583(9) Uani 1 1 d D . . . .
H5 H 0.342(4) 0.2484(7) 0.1872(11) 0.087 Uiso 1 1 d D U . . .
O00I O 0.4805(3) 0.42430(16) 0.11192(15) 0.0642(10) Uani 1 1 d . . . . .
O00J O 0.7415(3) 0.57999(16) 0.16267(13) 0.0630(9) Uani 1 1 d . . . . .
O00K O 0.0101(3) 0.35900(16) 0.37711(14) 0.0686(10) Uani 1 1 d . . . . .
O6 O 0.0920(4) 0.50271(16) 0.31171(15) 0.0786(12) Uani 1 1 d . . . . .
H6 H 0.138782 0.529780 0.295467 0.118 Uiso 1 1 calc R U . . .
N00M N -0.1429(3) 0.27756(16) 0.20016(13) 0.0447(9) Uani 1 1 d . . . . .
N00N N 0.3442(3) 0.40300(17) 0.12292(15) 0.0471(9) Uani 1 1 d . . . . .
N00O N 0.1449(3) 0.38199(17) 0.36573(16) 0.0510(10) Uani 1 1 d . . . . .
N00P N 0.6240(4) 0.51315(19) 0.28817(15) 0.0581(10) Uani 1 1 d . . . . .
C00Q C 0.0470(4) 0.35978(18) 0.12839(16) 0.0387(9) Uani 1 1 d . . . . .
C00R C -0.0987(4) 0.3511(2) 0.12484(16) 0.0435(10) Uani 1 1 d . . . . .
C00S C -0.1023(4) 0.3859(2) 0.03487(17) 0.0462(11) Uani 1 1 d . . . . .
C00T C 0.4400(4) 0.4288(2) 0.35940(17) 0.0450(10) Uani 1 1 d . . . . .
C00U C 0.1159(4) 0.3849(2) 0.08471(16) 0.0415(10) Uani 1 1 d . . . . .
C00V C -0.1685(4) 0.3636(2) 0.07931(17) 0.0476(11) Uani 1 1 d . . . . .
H00V H -0.266536 0.356704 0.078119 0.057 Uiso 1 1 calc R U . . .
C00W C 0.5892(5) 0.4104(2) 0.45426(18) 0.0501(11) Uani 1 1 d . . . . .
C00X C 0.2257(5) 0.3840(2) 0.40407(18) 0.0515(12) Uani 1 1 d . . . . .
H00X H 0.187719 0.371427 0.436135 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.0404(4) 0.39664(19) 0.03955(17) 0.0449(11) Uani 1 1 d . . . . .
H00Y H 0.089343 0.412719 0.010667 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.4476(5) 0.39589(19) 0.44928(17) 0.0498(11) Uani 1 1 d . . . . .
H00Z H 0.399548 0.379703 0.478317 0.060 Uiso 1 1 calc R U . . .
C010 C 0.2626(4) 0.4025(2) 0.08365(17) 0.0483(11) Uani 1 1 d . . . . .
H010 H 0.301204 0.414461 0.051538 0.058 Uiso 1 1 calc R U . . .
C011 C -0.2381(4) 0.2701(2) 0.24432(16) 0.0469(11) Uani 1 1 d . . . . .
H01A H -0.330537 0.255452 0.231906 0.056 Uiso 1 1 calc R U . . .
H01B H -0.251170 0.311803 0.261183 0.056 Uiso 1 1 calc R U . . .
C012 C -0.1858(5) 0.3983(2) -0.01484(17) 0.0486(11) Uani 1 1 d . . . . .
C013 C 0.3734(4) 0.40405(19) 0.40379(17) 0.0453(11) Uani 1 1 d . . . . .
C014 C 0.5850(5) 0.4400(2) 0.36343(18) 0.0526(12) Uani 1 1 d . . . . .
C015 C -0.1815(4) 0.2227(2) 0.28325(17) 0.0477(11) Uani 1 1 d . . . . .
H015 H -0.170706 0.180348 0.266443 0.057 Uiso 1 1 calc R U . . .
C016 C -0.0941(5) 0.4243(2) -0.05764(17) 0.0541(12) Uani 1 1 d . . . . .
H01C H -0.050043 0.463902 -0.046339 0.081 Uiso 1 1 calc R U . . .
H01D H -0.151600 0.432484 -0.088087 0.081 Uiso 1 1 calc R U . . .
H01E H -0.021634 0.393098 -0.066042 0.081 Uiso 1 1 calc R U . . .
C017 C -0.1850(4) 0.3363(2) 0.17202(17) 0.0497(12) Uani 1 1 d . . . . .
H01F H -0.178651 0.372773 0.195892 0.060 Uiso 1 1 calc R U . . .
H01G H -0.284065 0.332062 0.161523 0.060 Uiso 1 1 calc R U . . .
C018 C -0.2949(4) 0.2726(2) 0.35579(18) 0.0523(12) Uani 1 1 d . . . . .
H01H H -0.338647 0.304593 0.333706 0.078 Uiso 1 1 calc R U . . .
H01I H -0.206874 0.289299 0.369556 0.078 Uiso 1 1 calc R U . . .
H01J H -0.357876 0.262221 0.384156 0.078 Uiso 1 1 calc R U . . .
C019 C -0.3019(5) 0.4473(2) -0.00321(18) 0.0579(13) Uani 1 1 d . . . . .
H01K H -0.361337 0.431207 0.024466 0.087 Uiso 1 1 calc R U . . .
H01L H -0.358678 0.454053 -0.034069 0.087 Uiso 1 1 calc R U . . .
H01M H -0.259342 0.487540 0.007346 0.087 Uiso 1 1 calc R U . . .
C01A C 0.6681(5) 0.3991(2) 0.5047(2) 0.0613(13) Uani 1 1 d . . . . .
C01B C 0.0308(5) 0.2010(2) 0.32895(19) 0.0641(14) Uani 1 1 d . . . . .
H01N H 0.044510 0.161695 0.309455 0.096 Uiso 1 1 calc R U . . .
H01O H -0.022524 0.191790 0.360101 0.096 Uiso 1 1 calc R U . . .
H01P H 0.121974 0.218812 0.338370 0.096 Uiso 1 1 calc R U . . .
C01C C 0.6537(5) 0.4318(2) 0.40959(19) 0.0586(13) Uani 1 1 d . . . . .
H01Q H 0.750642 0.441328 0.411010 0.070 Uiso 1 1 calc R U . . .
C01D C 0.7767(4) 0.5251(2) 0.13260(19) 0.0611(13) Uani 1 1 d . . . . .
H01R H 0.822186 0.538678 0.100795 0.092 Uiso 1 1 calc R U . . .
H01S H 0.691408 0.501445 0.124317 0.092 Uiso 1 1 calc R U . . .
H01T H 0.840435 0.497873 0.152166 0.092 Uiso 1 1 calc R U . . .
C01E C 0.3420(4) 0.2931(2) 0.28982(18) 0.0540(12) Uani 1 1 d . . . . .
H01U H 0.318063 0.293393 0.326341 0.081 Uiso 1 1 calc R U . . .
H01V H 0.435210 0.311554 0.285180 0.081 Uiso 1 1 calc R U . . .
H01W H 0.341598 0.249356 0.277085 0.081 Uiso 1 1 calc R U . . .
C01F C -0.1556(6) 0.2220(2) 0.16480(18) 0.0649(14) Uani 1 1 d . . . . .
H01X H -0.085390 0.225439 0.137640 0.097 Uiso 1 1 calc R U . . .
H01Y H -0.249178 0.221466 0.149445 0.097 Uiso 1 1 calc R U . . .
H H -0.140508 0.182646 0.184107 0.097 Uiso 1 1 calc R U . . .
C01G C 0.6566(5) 0.5688(2) 0.20578(18) 0.0612(13) Uani 1 1 d . . . . .
H01Z H 0.637420 0.610200 0.223235 0.073 Uiso 1 1 calc R U . . .
C01H C 0.7199(5) 0.5237(3) 0.24383(18) 0.0627(14) Uani 1 1 d . . . . .
H01 H 0.739338 0.482637 0.226817 0.075 Uiso 1 1 calc R U . . .
HA H 0.809698 0.541198 0.256436 0.075 Uiso 1 1 calc R U . . .
C01I C 0.6706(4) 0.4549(3) 0.31571(19) 0.0639(14) Uani 1 1 d . . . . .
H1 H 0.769732 0.460070 0.325801 0.077 Uiso 1 1 calc R U . . .
HB H 0.664814 0.418319 0.291933 0.077 Uiso 1 1 calc R U . . .
C01J C 0.1416(4) 0.4907(2) 0.19788(18) 0.0595(13) Uani 1 1 d . . . . .
H2 H 0.142673 0.534772 0.210011 0.089 Uiso 1 1 calc R U . . .
HC H 0.048733 0.472406 0.203433 0.089 Uiso 1 1 calc R U . . .
HD H 0.163646 0.489716 0.161199 0.089 Uiso 1 1 calc R U . . .
C01K C 0.2126(5) 0.2299(2) 0.4628(2) 0.0653(14) Uani 1 1 d . . . . .
H13 H 0.152975 0.248207 0.435432 0.078 Uiso 1 1 calc R U . . .
HE H 0.164118 0.192266 0.476936 0.078 Uiso 1 1 calc R U . . .
C01L C -0.2508(5) 0.3358(2) -0.03235(18) 0.0620(13) Uani 1 1 d . . . . .
H3 H -0.176657 0.304952 -0.039314 0.093 Uiso 1 1 calc R U . . .
HF H -0.305546 0.342997 -0.063642 0.093 Uiso 1 1 calc R U . . .
HG H -0.311996 0.319426 -0.005339 0.093 Uiso 1 1 calc R U . . .
C01M C 0.4440(5) 0.5801(3) 0.1566(2) 0.0761(17) Uani 1 1 d . . . . .
H4 H 0.359620 0.557136 0.146036 0.114 Uiso 1 1 calc R U . . .
HH H 0.499266 0.590893 0.126243 0.114 Uiso 1 1 calc R U . . .
HI H 0.417434 0.619108 0.174602 0.114 Uiso 1 1 calc R U . . .
C01N C 0.3487(5) 0.2103(3) 0.4408(2) 0.0829(18) Uani 1 1 d . . . . .
H14 H 0.333433 0.176704 0.415336 0.124 Uiso 1 1 calc R U . . .
HJ H 0.409513 0.194369 0.468180 0.124 Uiso 1 1 calc R U . . .
HK H 0.392999 0.246883 0.424203 0.124 Uiso 1 1 calc R U . . .
C01O C 0.5807(5) 0.4187(3) 0.55066(19) 0.0712(15) Uani 1 1 d . . . . .
H7 H 0.560674 0.464307 0.548733 0.107 Uiso 1 1 calc R U . . .
HL H 0.632359 0.409598 0.582321 0.107 Uiso 1 1 calc R U . . .
HM H 0.492713 0.394900 0.550566 0.107 Uiso 1 1 calc R U . . .
C01P C 0.4291(5) 0.2598(3) 0.1234(2) 0.0671(15) Uani 1 1 d D . . . .
H8 H 0.345423 0.257647 0.101694 0.101 Uiso 1 1 calc R U . . .
HN H 0.472425 0.217710 0.125367 0.101 Uiso 1 1 calc R U . . .
HO H 0.495610 0.290032 0.108537 0.101 Uiso 1 1 calc R U . . .
C01Q C 0.1347(6) 0.3475(3) 0.5623(2) 0.0824(18) Uani 1 1 d . . . . .
H15 H 0.164083 0.384427 0.542157 0.124 Uiso 1 1 calc R U . . .
HP H 0.209192 0.335818 0.586391 0.124 Uiso 1 1 calc R U . . .
HQ H 0.049797 0.358037 0.581464 0.124 Uiso 1 1 calc R U . . .
C01R C 0.1053(5) 0.2922(3) 0.5266(2) 0.0769(17) Uani 1 1 d . . . . .
H16 H 0.068844 0.255637 0.546405 0.092 Uiso 1 1 calc R U . . .
HR H 0.034294 0.304467 0.500784 0.092 Uiso 1 1 calc R U . . .
C01S C 0.7003(6) 0.3280(2) 0.5087(2) 0.0841(17) Uani 1 1 d . . . . .
H9 H 0.613057 0.303761 0.506238 0.126 Uiso 1 1 calc R U . . .
HS H 0.745610 0.319162 0.541668 0.126 Uiso 1 1 calc R U . . .
HT H 0.762691 0.315567 0.480691 0.126 Uiso 1 1 calc R U . . .
C01T C 0.6309(7) 0.5675(3) 0.3243(2) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.726274 0.571491 0.337712 0.136 Uiso 1 1 calc R U . . .
HU H 0.566130 0.560248 0.352721 0.136 Uiso 1 1 calc R U . . .
HV H 0.604996 0.606604 0.306254 0.136 Uiso 1 1 calc R U . . .
C01U C 0.8038(6) 0.4377(3) 0.5059(2) 0.095(2) Uani 1 1 d . . . . .
H11 H 0.856841 0.429745 0.474415 0.143 Uiso 1 1 calc R U . . .
HW H 0.859812 0.425104 0.535678 0.143 Uiso 1 1 calc R U . . .
HX H 0.781483 0.483073 0.508222 0.143 Uiso 1 1 calc R U . . .
C01V C 0.0552(6) 0.5271(3) 0.3585(3) 0.103(2) Uani 1 1 d . . . . .
H12 H 0.011397 0.568763 0.353796 0.155 Uiso 1 1 calc R U . . .
HY H 0.138882 0.531652 0.379998 0.155 Uiso 1 1 calc R U . . .
HZ H -0.010902 0.498320 0.375323 0.155 Uiso 1 1 calc R U . . .
H00I H 0.505040 0.418420 0.146910 0.42(9) Uiso 1 1 d . . . . .
H00K H -0.034591 0.375509 0.346469 0.65(15) Uiso 1 1 d . . . . .
Cl2 Cl 0.5338(6) 0.3954(3) 0.2176(3) 0.0370(11) Uani 0.4 1 d . . P A 2
Cl1 Cl -0.0474(5) 0.3926(3) 0.2733(3) 0.0462(11) Uani 0.4 1 d . . P B 4
F2 F 0.5000(8) 0.4124(4) 0.2163(4) 0.0339(18) Uani 0.6 1 d . . P A 3
F1 F -0.0099(6) 0.3731(3) 0.2712(3) 0.0348(14) Uani 0.6 1 d . . P B 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 Cl3 2.3690(13) . ?
Ni2 O1AA 2.091(3) . ?
Ni2 O1 2.036(3) . ?
Ni2 O00E 2.173(3) . ?
Ni2 N00M 2.089(3) . ?
Ni2 Cl1 2.504(5) . ?
Ni2 F1 2.019(6) . ?
Ni4 Cl4 2.3510(14) . ?
Ni4 O0AA 2.092(3) . ?
Ni4 O2 2.023(3) . ?
Ni4 O00G 2.175(3) . ?
Ni4 N00P 2.091(4) . ?
Ni4 Cl2 2.465(6) . ?
Ni4 F2 2.068(8) . ?
Ni1 O1AA 2.058(3) . ?
Ni1 O0AA 2.051(3) . ?
Ni1 O1 2.019(3) . ?
Ni1 O5 2.117(3) . ?
Ni1 N00N 2.014(4) . ?
Ni1 Cl2 2.308(7) . ?
Ni1 F2 2.122(10) . ?
Ni3 O1AA 2.058(3) . ?
Ni3 O0AA 2.069(3) . ?
Ni3 O2 2.005(3) . ?
Ni3 O6 2.088(3) . ?
Ni3 N00O 2.014(4) . ?
Ni3 Cl1 2.281(6) . ?
Ni3 F1 2.093(7) . ?
O1AA C01E 1.434(5) . ?
O0AA C01J 1.441(5) . ?
O2 C00T 1.318(5) . ?
O1 C00Q 1.313(5) . ?
O00D C015 1.404(4) . ?
O00D C018 1.430(5) . ?
O00E C015 1.443(5) . ?
O00E C01B 1.456(5) . ?
O00F C01K 1.409(5) . ?
O00F C01R 1.425(5) . ?
O00G C01G 1.444(5) . ?
O00G C01M 1.436(5) . ?
O5 H5 0.894(10) . ?
O5 C01P 1.433(5) . ?
O00I N00N 1.410(4) . ?
O00I H00I 0.949(4) . ?
O00J C01D 1.436(5) . ?
O00J C01G 1.408(5) . ?
O00K N00O 1.410(4) . ?
O00K H00K 0.970(4) . ?
O6 H6 0.8400 . ?
O6 C01V 1.371(6) . ?
N00M C011 1.478(5) . ?
N00M C017 1.493(5) . ?
N00M C01F 1.494(5) . ?
N00N C010 1.286(5) . ?
N00O C00X 1.262(6) . ?
N00P C01H 1.494(5) . ?
N00P C01I 1.489(6) . ?
N00P C01T 1.483(6) . ?
C00Q C00R 1.409(5) . ?
C00Q C00U 1.420(5) . ?
C00R C00V 1.386(6) . ?
C00R C017 1.516(5) . ?
C00S C00V 1.403(6) . ?
C00S C00Y 1.389(5) . ?
C00S C012 1.543(6) . ?
C00T C013 1.422(5) . ?
C00T C014 1.411(6) . ?
C00U C00Y 1.402(6) . ?
C00U C010 1.452(6) . ?
C00V H00V 0.9500 . ?
C00W C00Z 1.395(6) . ?
C00W C01A 1.533(7) . ?
C00W C01C 1.395(6) . ?
C00X H00X 0.9500 . ?
C00X C013 1.475(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.391(6) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C015 1.521(6) . ?
C012 C016 1.523(5) . ?
C012 C019 1.546(6) . ?
C012 C01L 1.525(6) . ?
C014 C01C 1.380(6) . ?
C014 C01I 1.524(6) . ?
C015 H015 1.0000 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C01A C01O 1.520(6) . ?
C01A C01S 1.532(7) . ?
C01A C01U 1.533(7) . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01C H01Q 0.9500 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01F H 0.9800 . ?
C01G H01Z 1.0000 . ?
C01G C01H 1.500(7) . ?
C01H H01 0.9900 . ?
C01H HA 0.9900 . ?
C01I H1 0.9900 . ?
C01I HB 0.9900 . ?
C01J H2 0.9800 . ?
C01J HC 0.9800 . ?
C01J HD 0.9800 . ?
C01K H13 0.9900 . ?
C01K HE 0.9900 . ?
C01K C01N 1.483(6) . ?
C01L H3 0.9800 . ?
C01L HF 0.9800 . ?
C01L HG 0.9800 . ?
C01M H4 0.9800 . ?
C01M HH 0.9800 . ?
C01M HI 0.9800 . ?
C01N H14 0.9800 . ?
C01N HJ 0.9800 . ?
C01N HK 0.9800 . ?
C01O H7 0.9800 . ?
C01O HL 0.9800 . ?
C01O HM 0.9800 . ?
C01P H8 0.9800 . ?
C01P HN 0.9800 . ?
C01P HO 0.9800 . ?
C01Q H15 0.9800 . ?
C01Q HP 0.9800 . ?
C01Q HQ 0.9800 . ?
C01Q C01R 1.517(7) . ?
C01R H16 0.9900 . ?
C01R HR 0.9900 . ?
C01S H9 0.9800 . ?
C01S HS 0.9800 . ?
C01S HT 0.9800 . ?
C01T H10 0.9800 . ?
C01T HU 0.9800 . ?
C01T HV 0.9800 . ?
C01U H11 0.9800 . ?
C01U HW 0.9800 . ?
C01U HX 0.9800 . ?
C01V H12 0.9800 . ?
C01V HY 0.9800 . ?
C01V HZ 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
Cl3 Ni2 Cl1 171.58(16) . . ?
O1AA Ni2 Cl3 93.41(8) . . ?
O1AA Ni2 O00E 105.42(11) . . ?
O1AA Ni2 Cl1 83.60(15) . . ?
O1 Ni2 Cl3 97.27(9) . . ?
O1 Ni2 O1AA 81.06(10) . . ?
O1 Ni2 O00E 170.55(10) . . ?
O1 Ni2 N00M 91.10(12) . . ?
O1 Ni2 Cl1 90.05(17) . . ?
O00E Ni2 Cl3 89.29(8) . . ?
O00E Ni2 Cl1 83.95(17) . . ?
N00M Ni2 Cl3 95.69(10) . . ?
N00M Ni2 O1AA 168.68(12) . . ?
N00M Ni2 O00E 81.45(12) . . ?
N00M Ni2 Cl1 88.27(17) . . ?
F1 Ni2 Cl3 166.1(2) . . ?
F1 Ni2 O1AA 77.9(2) . . ?
F1 Ni2 O1 92.1(3) . . ?
F1 Ni2 O00E 82.7(3) . . ?
F1 Ni2 N00M 94.4(2) . . ?
Cl4 Ni4 Cl2 173.03(18) . . ?
O0AA Ni4 Cl4 94.20(9) . . ?
O0AA Ni4 O00G 104.80(11) . . ?
O0AA Ni4 Cl2 83.42(18) . . ?
O2 Ni4 Cl4 97.83(9) . . ?
O2 Ni4 O0AA 80.95(11) . . ?
O2 Ni4 O00G 170.57(11) . . ?
O2 Ni4 N00P 91.95(13) . . ?
O2 Ni4 Cl2 88.3(2) . . ?
O2 Ni4 F2 91.7(3) . . ?
O00G Ni4 Cl4 89.29(8) . . ?
O00G Ni4 Cl2 85.0(2) . . ?
N00P Ni4 Cl4 94.08(12) . . ?
N00P Ni4 O0AA 169.75(13) . . ?
N00P Ni4 O00G 81.33(13) . . ?
N00P Ni4 Cl2 89.0(2) . . ?
F2 Ni4 Cl4 166.6(3) . . ?
F2 Ni4 O0AA 77.9(3) . . ?
F2 Ni4 O00G 82.4(3) . . ?
F2 Ni4 N00P 95.1(3) . . ?
O1AA Ni1 O5 88.03(11) . . ?
O1AA Ni1 Cl2 99.2(2) . . ?
O1AA Ni1 F2 102.1(3) . . ?
O0AA Ni1 O1AA 85.29(11) . . ?
O0AA Ni1 O5 170.08(12) . . ?
O0AA Ni1 Cl2 88.42(17) . . ?
O0AA Ni1 F2 77.6(2) . . ?
O1 Ni1 O1AA 82.25(10) . . ?
O1 Ni1 O0AA 93.48(11) . . ?
O1 Ni1 O5 92.87(12) . . ?
O1 Ni1 Cl2 177.7(2) . . ?
O1 Ni1 F2 169.6(2) . . ?
O5 Ni1 Cl2 85.41(18) . . ?
O5 Ni1 F2 96.7(2) . . ?
N00N Ni1 O1AA 170.58(13) . . ?
N00N Ni1 O0AA 97.18(13) . . ?
N00N Ni1 O1 88.51(13) . . ?
N00N Ni1 O5 90.59(13) . . ?
N00N Ni1 Cl2 90.0(2) . . ?
N00N Ni1 F2 87.3(3) . . ?
O1AA Ni3 O0AA 84.80(11) . . ?
O1AA Ni3 O6 167.29(14) . . ?
O1AA Ni3 Cl1 90.23(15) . . ?
O1AA Ni3 F1 76.97(16) . . ?
O0AA Ni3 O6 87.02(12) . . ?
O0AA Ni3 Cl1 99.46(19) . . ?
O0AA Ni3 F1 100.6(3) . . ?
O2 Ni3 O1AA 94.30(10) . . ?
O2 Ni3 O0AA 81.93(11) . . ?
O2 Ni3 O6 94.17(13) . . ?
O2 Ni3 N00O 88.64(13) . . ?
O2 Ni3 Cl1 175.37(16) . . ?
O2 Ni3 F1 170.55(17) . . ?
O6 Ni3 Cl1 81.53(17) . . ?
O6 Ni3 F1 95.05(18) . . ?
N00O Ni3 O1AA 97.74(13) . . ?
N00O Ni3 O0AA 170.40(14) . . ?
N00O Ni3 O6 91.92(15) . . ?
N00O Ni3 Cl1 89.8(2) . . ?
N00O Ni3 F1 89.0(3) . . ?
Ni1 O1AA Ni2 96.32(11) . . ?
Ni1 O1AA Ni3 95.01(11) . . ?
Ni3 O1AA Ni2 101.71(10) . . ?
C01E O1AA Ni2 124.6(2) . . ?
C01E O1AA Ni1 116.7(2) . . ?
C01E O1AA Ni3 116.9(3) . . ?
Ni1 O0AA Ni4 102.77(11) . . ?
Ni1 O0AA Ni3 94.89(11) . . ?
Ni3 O0AA Ni4 95.74(12) . . ?
C01J O0AA Ni4 124.1(3) . . ?
C01J O0AA Ni1 117.3(3) . . ?
C01J O0AA Ni3 116.4(2) . . ?
Ni3 O2 Ni4 99.99(13) . . ?
C00T O2 Ni4 129.3(3) . . ?
C00T O2 Ni3 130.6(3) . . ?
Ni1 O1 Ni2 99.31(12) . . ?
C00Q O1 Ni2 130.9(2) . . ?
C00Q O1 Ni1 129.8(2) . . ?
C015 O00D C018 117.4(3) . . ?
C015 O00E Ni2 110.6(2) . . ?
C015 O00E C01B 111.5(3) . . ?
C01B O00E Ni2 121.4(2) . . ?
C01K O00F C01R 112.6(4) . . ?
C01G O00G Ni4 109.9(3) . . ?
C01M O00G Ni4 121.1(3) . . ?
C01M O00G C01G 113.9(4) . . ?
Ni1 O5 H5 112.0(15) . . ?
C01P O5 Ni1 126.6(3) . . ?
C01P O5 H5 105.5(16) . . ?
N00N O00I H00I 89.4(3) . . ?
C01G O00J C01D 116.0(4) . . ?
N00O O00K H00K 96.1(3) . . ?
Ni3 O6 H6 106.3 . . ?
C01V O6 Ni3 129.2(4) . . ?
C01V O6 H6 109.5 . . ?
C011 N00M Ni2 104.4(2) . . ?
C011 N00M C017 107.7(3) . . ?
C011 N00M C01F 110.4(3) . . ?
C017 N00M Ni2 107.6(2) . . ?
C017 N00M C01F 108.9(4) . . ?
C01F N00M Ni2 117.4(3) . . ?
O00I N00N Ni1 117.4(3) . . ?
C010 N00N Ni1 128.7(3) . . ?
C010 N00N O00I 113.6(3) . . ?
O00K N00O Ni3 117.5(3) . . ?
C00X N00O Ni3 128.4(3) . . ?
C00X N00O O00K 113.8(4) . . ?
C01H N00P Ni4 104.8(3) . . ?
C01I N00P Ni4 106.8(3) . . ?
C01I N00P C01H 108.2(4) . . ?
C01T N00P Ni4 117.7(4) . . ?
C01T N00P C01H 110.5(4) . . ?
C01T N00P C01I 108.5(4) . . ?
O1 C00Q C00R 120.1(4) . . ?
O1 C00Q C00U 122.6(3) . . ?
C00R C00Q C00U 117.2(4) . . ?
C00Q C00R C017 121.0(4) . . ?
C00V C00R C00Q 120.4(4) . . ?
C00V C00R C017 118.1(4) . . ?
C00V C00S C012 121.1(4) . . ?
C00Y C00S C00V 115.3(4) . . ?
C00Y C00S C012 123.6(4) . . ?
O2 C00T C013 122.5(4) . . ?
O2 C00T C014 121.1(4) . . ?
C014 C00T C013 116.4(4) . . ?
C00Q C00U C010 124.1(4) . . ?
C00Y C00U C00Q 120.0(4) . . ?
C00Y C00U C010 115.8(4) . . ?
C00R C00V C00S 123.6(4) . . ?
C00R C00V H00V 118.2 . . ?
C00S C00V H00V 118.2 . . ?
C00Z C00W C01A 121.5(4) . . ?
C01C C00W C00Z 115.2(4) . . ?
C01C C00W C01A 123.3(4) . . ?
N00O C00X H00X 116.9 . . ?
N00O C00X C013 126.2(4) . . ?
C013 C00X H00X 116.9 . . ?
C00S C00Y C00U 123.3(4) . . ?
C00S C00Y H00Y 118.3 . . ?
C00U C00Y H00Y 118.3 . . ?
C00W C00Z H00Z 118.5 . . ?
C013 C00Z C00W 123.1(4) . . ?
C013 C00Z H00Z 118.5 . . ?
N00N C010 C00U 124.9(4) . . ?
N00N C010 H010 117.6 . . ?
C00U C010 H010 117.6 . . ?
N00M C011 H01A 109.3 . . ?
N00M C011 H01B 109.3 . . ?
N00M C011 C015 111.7(3) . . ?
H01A C011 H01B 107.9 . . ?
C015 C011 H01A 109.3 . . ?
C015 C011 H01B 109.3 . . ?
C00S C012 C019 108.6(4) . . ?
C016 C012 C00S 112.2(4) . . ?
C016 C012 C019 108.7(4) . . ?
C016 C012 C01L 109.0(4) . . ?
C01L C012 C00S 108.4(4) . . ?
C01L C012 C019 109.9(4) . . ?
C00T C013 C00X 122.8(4) . . ?
C00Z C013 C00T 120.6(4) . . ?
C00Z C013 C00X 116.6(4) . . ?
C00T C014 C01I 120.3(4) . . ?
C01C C014 C00T 120.6(4) . . ?
C01C C014 C01I 118.8(4) . . ?
O00D C015 O00E 110.7(3) . . ?
O00D C015 C011 112.9(3) . . ?
O00D C015 H015 109.3 . . ?
O00E C015 C011 105.3(3) . . ?
O00E C015 H015 109.3 . . ?
C011 C015 H015 109.3 . . ?
C012 C016 H01C 109.5 . . ?
C012 C016 H01D 109.5 . . ?
C012 C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
N00M C017 C00R 115.0(4) . . ?
N00M C017 H01F 108.5 . . ?
N00M C017 H01G 108.5 . . ?
C00R C017 H01F 108.5 . . ?
C00R C017 H01G 108.5 . . ?
H01F C017 H01G 107.5 . . ?
O00D C018 H01H 109.5 . . ?
O00D C018 H01I 109.5 . . ?
O00D C018 H01J 109.5 . . ?
H01H C018 H01I 109.5 . . ?
H01H C018 H01J 109.5 . . ?
H01I C018 H01J 109.5 . . ?
C012 C019 H01K 109.5 . . ?
C012 C019 H01L 109.5 . . ?
C012 C019 H01M 109.5 . . ?
H01K C019 H01L 109.5 . . ?
H01K C019 H01M 109.5 . . ?
H01L C019 H01M 109.5 . . ?
C01O C01A C00W 111.3(4) . . ?
C01O C01A C01S 108.8(4) . . ?
C01O C01A C01U 108.0(4) . . ?
C01S C01A C00W 107.9(4) . . ?
C01S C01A C01U 110.3(5) . . ?
C01U C01A C00W 110.5(4) . . ?
O00E C01B H01N 109.5 . . ?
O00E C01B H01O 109.5 . . ?
O00E C01B H01P 109.5 . . ?
H01N C01B H01O 109.5 . . ?
H01N C01B H01P 109.5 . . ?
H01O C01B H01P 109.5 . . ?
C00W C01C H01Q 118.0 . . ?
C014 C01C C00W 123.9(4) . . ?
C014 C01C H01Q 118.0 . . ?
O00J C01D H01R 109.5 . . ?
O00J C01D H01S 109.5 . . ?
O00J C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
O1AA C01E H01U 109.5 . . ?
O1AA C01E H01V 109.5 . . ?
O1AA C01E H01W 109.5 . . ?
H01U C01E H01V 109.5 . . ?
H01U C01E H01W 109.5 . . ?
H01V C01E H01W 109.5 . . ?
N00M C01F H01X 109.5 . . ?
N00M C01F H01Y 109.5 . . ?
N00M C01F H 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
H01X C01F H 109.5 . . ?
H01Y C01F H 109.5 . . ?
O00G C01G H01Z 109.0 . . ?
O00G C01G C01H 106.0(4) . . ?
O00J C01G O00G 110.3(4) . . ?
O00J C01G H01Z 109.0 . . ?
O00J C01G C01H 113.6(4) . . ?
C01H C01G H01Z 109.0 . . ?
N00P C01H C01G 111.0(4) . . ?
N00P C01H H01 109.4 . . ?
N00P C01H HA 109.4 . . ?
C01G C01H H01 109.4 . . ?
C01G C01H HA 109.4 . . ?
H01 C01H HA 108.0 . . ?
N00P C01I C014 113.7(4) . . ?
N00P C01I H1 108.8 . . ?
N00P C01I HB 108.8 . . ?
C014 C01I H1 108.8 . . ?
C014 C01I HB 108.8 . . ?
H1 C01I HB 107.7 . . ?
O0AA C01J H2 109.5 . . ?
O0AA C01J HC 109.5 . . ?
O0AA C01J HD 109.5 . . ?
H2 C01J HC 109.5 . . ?
H2 C01J HD 109.5 . . ?
HC C01J HD 109.5 . . ?
O00F C01K H13 109.5 . . ?
O00F C01K HE 109.5 . . ?
O00F C01K C01N 110.6(4) . . ?
H13 C01K HE 108.1 . . ?
C01N C01K H13 109.5 . . ?
C01N C01K HE 109.5 . . ?
C012 C01L H3 109.5 . . ?
C012 C01L HF 109.5 . . ?
C012 C01L HG 109.5 . . ?
H3 C01L HF 109.5 . . ?
H3 C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
O00G C01M H4 109.5 . . ?
O00G C01M HH 109.5 . . ?
O00G C01M HI 109.5 . . ?
H4 C01M HH 109.5 . . ?
H4 C01M HI 109.5 . . ?
HH C01M HI 109.5 . . ?
C01K C01N H14 109.5 . . ?
C01K C01N HJ 109.5 . . ?
C01K C01N HK 109.5 . . ?
H14 C01N HJ 109.5 . . ?
H14 C01N HK 109.5 . . ?
HJ C01N HK 109.5 . . ?
C01A C01O H7 109.5 . . ?
C01A C01O HL 109.5 . . ?
C01A C01O HM 109.5 . . ?
H7 C01O HL 109.5 . . ?
H7 C01O HM 109.5 . . ?
HL C01O HM 109.5 . . ?
O5 C01P H8 109.5 . . ?
O5 C01P HN 109.5 . . ?
O5 C01P HO 109.5 . . ?
H8 C01P HN 109.5 . . ?
H8 C01P HO 109.5 . . ?
HN C01P HO 109.5 . . ?
H15 C01Q HP 109.5 . . ?
H15 C01Q HQ 109.5 . . ?
HP C01Q HQ 109.5 . . ?
C01R C01Q H15 109.5 . . ?
C01R C01Q HP 109.5 . . ?
C01R C01Q HQ 109.5 . . ?
O00F C01R C01Q 108.3(4) . . ?
O00F C01R H16 110.0 . . ?
O00F C01R HR 110.0 . . ?
C01Q C01R H16 110.0 . . ?
C01Q C01R HR 110.0 . . ?
H16 C01R HR 108.4 . . ?
C01A C01S H9 109.5 . . ?
C01A C01S HS 109.5 . . ?
C01A C01S HT 109.5 . . ?
H9 C01S HS 109.5 . . ?
H9 C01S HT 109.5 . . ?
HS C01S HT 109.5 . . ?
N00P C01T H10 109.5 . . ?
N00P C01T HU 109.5 . . ?
N00P C01T HV 109.5 . . ?
H10 C01T HU 109.5 . . ?
H10 C01T HV 109.5 . . ?
HU C01T HV 109.5 . . ?
C01A C01U H11 109.5 . . ?
C01A C01U HW 109.5 . . ?
C01A C01U HX 109.5 . . ?
H11 C01U HW 109.5 . . ?
H11 C01U HX 109.5 . . ?
HW C01U HX 109.5 . . ?
O6 C01V H12 109.5 . . ?
O6 C01V HY 109.5 . . ?
O6 C01V HZ 109.5 . . ?
H12 C01V HY 109.5 . . ?
H12 C01V HZ 109.5 . . ?
HY C01V HZ 109.5 . . ?
Ni1 Cl2 Ni4 85.35(15) . . ?
Ni3 Cl1 Ni2 84.38(12) . . ?
Ni4 F2 Ni1 101.2(3) . . ?
Ni2 F1 Ni3 103.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O1 C00Q C00R 15.5(6) . . . . ?
Ni2 O1 C00Q C00U -166.1(3) . . . . ?
Ni2 O00E C015 O00D -155.2(3) . . . . ?
Ni2 O00E C015 C011 -32.8(4) . . . . ?
Ni2 N00M C011 C015 -50.4(4) . . . . ?
Ni2 N00M C017 C00R 68.5(4) . . . . ?
Ni4 O2 C00T C013 164.0(3) . . . . ?
Ni4 O2 C00T C014 -17.7(6) . . . . ?
Ni4 O00G C01G O00J 158.9(3) . . . . ?
Ni4 O00G C01G C01H 35.6(4) . . . . ?
Ni4 N00P C01H C01G 49.4(5) . . . . ?
Ni4 N00P C01I C014 -70.1(4) . . . . ?
Ni1 O1 C00Q C00R -165.2(3) . . . . ?
Ni1 O1 C00Q C00U 13.3(6) . . . . ?
Ni1 N00N C010 C00U 8.9(6) . . . . ?
Ni3 O2 C00T C013 -10.5(6) . . . . ?
Ni3 O2 C00T C014 167.8(3) . . . . ?
Ni3 N00O C00X C013 -8.1(7) . . . . ?
O2 C00T C013 C00X 4.4(6) . . . . ?
O2 C00T C013 C00Z -177.5(4) . . . . ?
O2 C00T C014 C01C 176.8(4) . . . . ?
O2 C00T C014 C01I -9.5(7) . . . . ?
O1 C00Q C00R C00V -178.0(4) . . . . ?
O1 C00Q C00R C017 9.9(6) . . . . ?
O1 C00Q C00U C00Y 177.9(4) . . . . ?
O1 C00Q C00U C010 -4.7(6) . . . . ?
O00G C01G C01H N00P -57.9(5) . . . . ?
O00I N00N C010 C00U -177.6(4) . . . . ?
O00J C01G C01H N00P -179.1(4) . . . . ?
O00K N00O C00X C013 178.1(4) . . . . ?
N00M C011 C015 O00D 177.8(3) . . . . ?
N00M C011 C015 O00E 56.9(4) . . . . ?
N00O C00X C013 C00T 5.1(7) . . . . ?
N00O C00X C013 C00Z -173.0(4) . . . . ?
C00Q C00R C00V C00S -0.9(7) . . . . ?
C00Q C00R C017 N00M -58.3(5) . . . . ?
C00Q C00U C00Y C00S 1.2(6) . . . . ?
C00Q C00U C010 N00N -6.8(7) . . . . ?
C00R C00Q C00U C00Y -3.6(6) . . . . ?
C00R C00Q C00U C010 173.8(4) . . . . ?
C00T C014 C01C C00W 2.2(8) . . . . ?
C00T C014 C01I N00P 60.2(6) . . . . ?
C00U C00Q C00R C00V 3.5(6) . . . . ?
C00U C00Q C00R C017 -168.6(4) . . . . ?
C00V C00R C017 N00M 129.4(4) . . . . ?
C00V C00S C00Y C00U 1.5(6) . . . . ?
C00V C00S C012 C016 178.2(4) . . . . ?
C00V C00S C012 C019 58.0(5) . . . . ?
C00V C00S C012 C01L -61.4(5) . . . . ?
C00W C00Z C013 C00T -0.7(7) . . . . ?
C00W C00Z C013 C00X 177.5(4) . . . . ?
C00Y C00S C00V C00R -1.6(7) . . . . ?
C00Y C00S C012 C016 -0.7(6) . . . . ?
C00Y C00S C012 C019 -120.9(4) . . . . ?
C00Y C00S C012 C01L 119.7(5) . . . . ?
C00Y C00U C010 N00N 170.7(4) . . . . ?
C00Z C00W C01A C01O -41.6(6) . . . . ?
C00Z C00W C01A C01S 77.7(6) . . . . ?
C00Z C00W C01A C01U -161.6(4) . . . . ?
C00Z C00W C01C C014 1.4(7) . . . . ?
C010 C00U C00Y C00S -176.4(4) . . . . ?
C011 N00M C017 C00R -179.4(3) . . . . ?
C012 C00S C00V C00R 179.4(4) . . . . ?
C012 C00S C00Y C00U -179.6(4) . . . . ?
C013 C00T C014 C01C -4.9(7) . . . . ?
C013 C00T C014 C01I 168.9(4) . . . . ?
C014 C00T C013 C00X -173.9(4) . . . . ?
C014 C00T C013 C00Z 4.2(6) . . . . ?
C017 N00M C011 C015 -164.6(4) . . . . ?
C017 C00R C00V C00S 171.4(4) . . . . ?
C018 O00D C015 O00E 59.5(4) . . . . ?
C018 O00D C015 C011 -58.3(5) . . . . ?
C01A C00W C00Z C013 -178.5(4) . . . . ?
C01A C00W C01C C014 177.7(4) . . . . ?
C01B O00E C015 O00D 66.4(4) . . . . ?
C01B O00E C015 C011 -171.2(3) . . . . ?
C01C C00W C00Z C013 -2.1(7) . . . . ?
C01C C00W C01A C01O 142.3(5) . . . . ?
C01C C00W C01A C01S -98.3(5) . . . . ?
C01C C00W C01A C01U 22.4(7) . . . . ?
C01C C014 C01I N00P -126.0(5) . . . . ?
C01D O00J C01G O00G -59.3(5) . . . . ?
C01D O00J C01G C01H 59.5(5) . . . . ?
C01F N00M C011 C015 76.6(4) . . . . ?
C01F N00M C017 C00R -59.7(4) . . . . ?
C01H N00P C01I C014 177.5(4) . . . . ?
C01I N00P C01H C01G 163.1(4) . . . . ?
C01I C014 C01C C00W -171.6(4) . . . . ?
C01K O00F C01R C01Q -171.9(4) . . . . ?
C01M O00G C01G O00J -61.5(5) . . . . ?
C01M O00G C01G C01H 175.2(4) . . . . ?
C01R O00F C01K C01N -175.9(4) . . . . ?
C01T N00P C01H C01G -78.4(5) . . . . ?
C01T N00P C01I C014 57.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ssw410i
_database_code_depnum_ccdc_archive 'CCDC 2046517'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H68 Cl4 N4 Ni4 O12, C4 H10 O'
_chemical_formula_sum            'C42 H78 Cl4 N4 Ni4 O13'
_chemical_formula_weight         1223.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1613(11)
_cell_length_b                   20.497(2)
_cell_length_c                   25.796(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.181(6)
_cell_angle_gamma                90
_cell_volume                     5371.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    100
_cell_measurement_theta_max      64.5
_cell_measurement_theta_min      3.4
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2394
_diffrn_reflns_av_unetI/netI     0.4683
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42778
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         70.079
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2911
_reflns_number_total             9809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2708
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00X(H00X), C017(H017)
2.b Secondary CH2 refined with riding coordinates:
 C014(H01D,H01E), C019(H01L,H01M), C01E(H01T,H01U), C01G(H12,H), C01I(H01Z,HA),
  C01N(H13,HJ)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00U(H00U), C00W(H00W), C012(H012), C015(H015), C01H(H01Y)
2.d Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C016(H01F,H01G,H01H), C018(H01I,H01J,H01K), C01A(H01N,
 H01O,H01P), C01D(H01Q,H01R,H01S), C01F(H01V,H01W,H01X), C01J(H01,HB,HC),
 C01K(H1,HD,HE), C01L(H2,HF,HG), C01M(H3,HH,HI), C01O(H4,HK,HL), C01P(H7,HM,HN),
  C01Q(H14,HO,HP), C01R(H8,HQ,HR), C01S(H9,HS,HT), C01T(H10,HU,HV), C01U(H11,HW,
 HX), C01V(H15,HY,HZ)
2.e Idealised tetrahedral OH refined as rotating group:
 O00I(H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni4 Ni 0.05740(12) 0.49315(7) 0.74209(6) 0.0396(5) Uani 1 1 d . . . . .
Ni2 Ni 0.44573(12) 0.29562(6) 0.76449(6) 0.0392(5) Uani 1 1 d . . . . .
Ni1 Ni 0.20034(12) 0.36801(6) 0.80517(6) 0.0394(5) Uani 1 1 d . . . . .
Ni3 Ni 0.29565(12) 0.41746(6) 0.69950(6) 0.0402(5) Uani 1 1 d . . . . .
Cl2 Cl -0.02559(19) 0.39168(10) 0.78167(9) 0.0402(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52210(19) 0.39725(10) 0.72254(9) 0.0411(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3594(2) 0.19256(10) 0.78808(10) 0.0476(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1490(2) 0.59576(10) 0.71952(10) 0.0490(7) Uani 1 1 d . . . . .
O3 O 0.2634(5) 0.3280(3) 0.7369(2) 0.0368(16) Uani 1 1 d . . . . .
O1 O 0.3882(5) 0.3490(3) 0.8267(2) 0.0371(16) Uani 1 1 d . . . . .
O00B O 0.5389(5) 0.2481(3) 0.6990(2) 0.0407(16) Uani 1 1 d . . . . .
O2 O 0.1081(5) 0.4378(3) 0.6809(2) 0.0418(17) Uani 1 1 d . . . . .
O4 O 0.2376(5) 0.4574(2) 0.7692(2) 0.0350(15) Uani 1 1 d . . . . .
O00E O 0.4441(7) 0.3567(3) 0.6114(3) 0.052(2) Uani 1 1 d . . . . .
O00F O -0.0289(5) 0.5408(3) 0.8086(2) 0.0400(16) Uani 1 1 d . . . . .
O6 O 0.3385(6) 0.5083(3) 0.6667(3) 0.0429(18) Uani 1 1 d . . . . .
O00H O 0.7491(5) 0.2192(3) 0.6691(3) 0.0443(17) Uani 1 1 d . . . . .
O00I O 0.0442(5) 0.4236(3) 0.8931(2) 0.0533(19) Uani 1 1 d . . . . .
H00I H -0.000225 0.433325 0.866414 0.080 Uiso 1 1 calc R U . . .
O00J O -0.2319(6) 0.5815(3) 0.8370(3) 0.0513(18) Uani 1 1 d . . . . .
O5 O 0.1426(6) 0.2751(3) 0.8286(3) 0.053(2) Uani 1 1 d . . . . .
N00L N 0.6325(6) 0.2776(3) 0.7982(3) 0.0373(19) Uani 1 1 d . . . . .
N00M N 0.1694(7) 0.4020(3) 0.8789(3) 0.038(2) Uani 1 1 d . . . . .
O00N O 0.2525(6) 0.2714(3) 0.4933(3) 0.061(2) Uani 1 1 d . . . . .
N00O N -0.1263(7) 0.5157(3) 0.7092(3) 0.041(2) Uani 1 1 d . . . . .
C00P C 0.6581(8) 0.3628(4) 0.9223(4) 0.037(2) Uani 1 1 d . . . . .
H00P H 0.749975 0.354313 0.924574 0.045 Uiso 1 1 calc R U . . .
C00Q C 0.0417(9) 0.4295(4) 0.6368(4) 0.040(3) Uani 1 1 d . . . . .
N00R N 0.3211(7) 0.3810(3) 0.6266(3) 0.040(2) Uani 1 1 d . . . . .
C00S C -0.0942(9) 0.4423(4) 0.6328(4) 0.039(2) Uani 1 1 d . . . . .
C00T C -0.1039(9) 0.4139(4) 0.5396(4) 0.039(2) Uani 1 1 d . . . . .
C00U C -0.1605(8) 0.4349(4) 0.5855(4) 0.036(2) Uani 1 1 d . . . . .
H00U H -0.251807 0.444972 0.584401 0.043 Uiso 1 1 calc R U . . .
C00V C 0.4553(9) 0.3614(4) 0.8701(4) 0.041(3) Uani 1 1 d . . . . .
C00W C 0.4636(8) 0.3967(4) 0.9607(4) 0.037(2) Uani 1 1 d . . . . .
H00W H 0.418868 0.414565 0.989405 0.044 Uiso 1 1 calc R U . . .
C00X C -0.1510(8) 0.5703(4) 0.7935(3) 0.035(2) Uani 1 1 d . . . . .
H00X H -0.132154 0.613217 0.776768 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.6760(9) 0.3978(4) 1.0168(4) 0.043(3) Uani 1 1 d . . . . .
C00Z C 0.1024(8) 0.4045(4) 0.5918(4) 0.033(2) Uani 1 1 d . . . . .
C010 C 0.3321(7) 0.4973(4) 0.7968(3) 0.046(3) Uani 1 1 d . . . . .
H01A H 0.337794 0.540040 0.779911 0.069 Uiso 1 1 calc R U . . .
H01B H 0.418471 0.476083 0.796587 0.069 Uiso 1 1 calc R U . . .
H01C H 0.304396 0.503077 0.832678 0.069 Uiso 1 1 calc R U . . .
C011 C 0.5934(9) 0.3524(4) 0.8756(4) 0.040(2) Uani 1 1 d . . . . .
C012 C 0.2522(9) 0.4018(4) 0.9171(4) 0.046(3) Uani 1 1 d . . . . .
H012 H 0.220291 0.414812 0.949922 0.055 Uiso 1 1 calc R U . . .
C013 C 0.3902(9) 0.3836(4) 0.9149(4) 0.042(3) Uani 1 1 d . . . . .
C014 C 0.7234(7) 0.2696(4) 0.7550(4) 0.042(3) Uani 1 1 d . . . . .
H01D H 0.808181 0.252182 0.768662 0.050 Uiso 1 1 calc R U . . .
H01E H 0.740598 0.312741 0.739390 0.050 Uiso 1 1 calc R U . . .
C015 C 0.0301(9) 0.3972(4) 0.5446(4) 0.042(3) Uani 1 1 d . . . . .
H015 H 0.073667 0.380355 0.515193 0.051 Uiso 1 1 calc R U . . .
C016 C -0.1357(8) 0.5727(4) 0.6729(3) 0.041(2) Uani 1 1 d . . . . .
H01F H -0.115280 0.612942 0.691891 0.062 Uiso 1 1 calc R U . . .
H01G H -0.225072 0.575315 0.658057 0.062 Uiso 1 1 calc R U . . .
H01H H -0.072732 0.567007 0.644953 0.062 Uiso 1 1 calc R U . . .
C017 C 0.6693(9) 0.2237(4) 0.7133(4) 0.043(3) Uani 1 1 d . . . . .
H017 H 0.659924 0.179171 0.728640 0.052 Uiso 1 1 calc R U . . .
C018 C 0.1709(7) 0.2874(4) 0.7086(3) 0.047(3) Uani 1 1 d . . . . .
H01I H 0.198471 0.283327 0.672601 0.071 Uiso 1 1 calc R U . . .
H01J H 0.083196 0.307235 0.709438 0.071 Uiso 1 1 calc R U . . .
H01K H 0.168191 0.244089 0.724646 0.071 Uiso 1 1 calc R U . . .
C019 C -0.1747(8) 0.4583(4) 0.6797(4) 0.049(3) Uani 1 1 d . . . . .
H01L H -0.266885 0.466337 0.668310 0.059 Uiso 1 1 calc R U . . .
H01M H -0.174558 0.419943 0.703096 0.059 Uiso 1 1 calc R U . . .
C01A C 0.5925(8) 0.4236(4) 1.0599(4) 0.051(3) Uani 1 1 d . . . . .
H01N H 0.552545 0.465112 1.049242 0.077 Uiso 1 1 calc R U . . .
H01O H 0.647714 0.430415 1.091050 0.077 Uiso 1 1 calc R U . . .
H01P H 0.523051 0.392032 1.067494 0.077 Uiso 1 1 calc R U . . .
C01B C 0.5959(9) 0.3850(4) 0.9660(4) 0.042(3) Uani 1 1 d . . . . .
C01C C -0.1806(10) 0.4076(5) 0.4876(4) 0.053(3) Uani 1 1 d . . . . .
C01D C 0.6454(7) 0.2205(4) 0.8336(3) 0.043(3) Uani 1 1 d . . . . .
H01Q H 0.576292 0.222293 0.859518 0.065 Uiso 1 1 calc R U . . .
H01R H 0.731901 0.221485 0.851155 0.065 Uiso 1 1 calc R U . . .
H01S H 0.636595 0.180089 0.813531 0.065 Uiso 1 1 calc R U . . .
C01E C 0.6743(8) 0.3365(4) 0.8261(4) 0.041(3) Uani 1 1 d . . . . .
H01T H 0.667618 0.374082 0.802052 0.049 Uiso 1 1 calc R U . . .
H01U H 0.768156 0.331653 0.836473 0.049 Uiso 1 1 calc R U . . .
C01F C 0.7869(8) 0.4468(4) 1.0062(3) 0.054(3) Uani 1 1 d . . . . .
H01V H 0.748877 0.487303 0.992406 0.081 Uiso 1 1 calc R U . . .
H01W H 0.847047 0.428226 0.980936 0.081 Uiso 1 1 calc R U . . .
H01X H 0.835401 0.456062 1.038620 0.081 Uiso 1 1 calc R U . . .
C01G C 0.2550(10) 0.2264(5) 0.5340(5) 0.075(4) Uani 1 1 d . . . . .
H12 H 0.299778 0.245847 0.564711 0.090 Uiso 1 1 calc R U . . .
H H 0.304849 0.187142 0.523691 0.090 Uiso 1 1 calc R U . . .
C01H C 0.2375(9) 0.3833(4) 0.5888(4) 0.048(3) Uani 1 1 d . . . . .
H01Y H 0.267096 0.369862 0.555801 0.057 Uiso 1 1 calc R U . . .
C01I C -0.2137(8) 0.5256(4) 0.7532(4) 0.044(3) Uani 1 1 d . . . . .
H01Z H -0.233371 0.482920 0.769294 0.053 Uiso 1 1 calc R U . . .
HA H -0.297830 0.544818 0.740602 0.053 Uiso 1 1 calc R U . . .
C01J C 0.7844(8) 0.2794(4) 0.6458(4) 0.056(3) Uani 1 1 d . . . . .
H01 H 0.822041 0.270987 0.611730 0.083 Uiso 1 1 calc R U . . .
HB H 0.849610 0.301846 0.667896 0.083 Uiso 1 1 calc R U . . .
HC H 0.705994 0.306879 0.641556 0.083 Uiso 1 1 calc R U . . .
C01K C -0.2864(8) 0.4592(5) 0.4830(3) 0.062(3) Uani 1 1 d . . . . .
H1 H -0.353092 0.451447 0.509245 0.093 Uiso 1 1 calc R U . . .
HD H -0.327771 0.457285 0.448396 0.093 Uiso 1 1 calc R U . . .
HE H -0.247130 0.502407 0.488479 0.093 Uiso 1 1 calc R U . . .
C01L C 0.4680(8) 0.2031(4) 0.6655(4) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.442927 0.164464 0.685322 0.080 Uiso 1 1 calc R U . . .
HF H 0.524320 0.190003 0.636898 0.080 Uiso 1 1 calc R U . . .
HG H 0.388606 0.224432 0.651406 0.080 Uiso 1 1 calc R U . . .
C01M C 0.7387(8) 0.3340(4) 1.0345(4) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.788851 0.341251 1.066894 0.087 Uiso 1 1 calc R U . . .
HH H 0.797961 0.318095 1.007830 0.087 Uiso 1 1 calc R U . . .
HI H 0.669792 0.301518 1.040365 0.087 Uiso 1 1 calc R U . . .
C01N C 0.3805(10) 0.2910(5) 0.4764(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.424861 0.253616 0.459938 0.079 Uiso 1 1 calc R U . . .
HJ H 0.434902 0.304949 0.506752 0.079 Uiso 1 1 calc R U . . .
C01O C 0.0470(8) 0.5815(4) 0.8436(4) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.122316 0.556703 0.857480 0.076 Uiso 1 1 calc R U . . .
HK H -0.008416 0.595451 0.872231 0.076 Uiso 1 1 calc R U . . .
HL H 0.078573 0.619877 0.824997 0.076 Uiso 1 1 calc R U . . .
C01P C 0.0628(9) 0.2545(5) 0.8681(5) 0.079(4) Uani 1 1 d . . . . .
H7 H 0.028747 0.210807 0.860081 0.119 Uiso 1 1 calc R U . . .
HM H -0.010944 0.284877 0.871613 0.119 Uiso 1 1 calc R U . . .
HN H 0.113900 0.253031 0.900752 0.119 Uiso 1 1 calc R U . . .
C01Q C 0.3682(9) 0.3459(5) 0.4387(4) 0.074(4) Uani 1 1 d . . . . .
H14 H 0.328691 0.329858 0.406148 0.111 Uiso 1 1 calc R U . . .
HO H 0.455644 0.363874 0.432047 0.111 Uiso 1 1 calc R U . . .
HP H 0.312215 0.380079 0.453069 0.111 Uiso 1 1 calc R U . . .
C01R C -0.0913(8) 0.4123(5) 0.4421(4) 0.062(3) Uani 1 1 d . . . . .
H8 H -0.041615 0.453272 0.444041 0.093 Uiso 1 1 calc R U . . .
HQ H -0.144008 0.411357 0.409842 0.093 Uiso 1 1 calc R U . . .
HR H -0.029955 0.375432 0.442648 0.093 Uiso 1 1 calc R U . . .
C01S C -0.2725(8) 0.5236(5) 0.8638(4) 0.062(3) Uani 1 1 d . . . . .
H9 H -0.339207 0.500557 0.842766 0.094 Uiso 1 1 calc R U . . .
HS H -0.309713 0.535654 0.897191 0.094 Uiso 1 1 calc R U . . .
HT H -0.196293 0.495006 0.869645 0.094 Uiso 1 1 calc R U . . .
C01T C 0.4612(8) 0.5386(4) 0.6594(3) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.449927 0.575560 0.635584 0.076 Uiso 1 1 calc R U . . .
HU H 0.522513 0.507089 0.644630 0.076 Uiso 1 1 calc R U . . .
HV H 0.496355 0.554250 0.692773 0.076 Uiso 1 1 calc R U . . .
C01U C -0.2459(9) 0.3385(5) 0.4875(4) 0.069(3) Uani 1 1 d . . . . .
H11 H -0.178682 0.305372 0.495158 0.103 Uiso 1 1 calc R U . . .
HW H -0.286344 0.329885 0.453399 0.103 Uiso 1 1 calc R U . . .
HX H -0.313596 0.336887 0.514026 0.103 Uiso 1 1 calc R U . . .
C01V C 0.1181(10) 0.2078(5) 0.5471(5) 0.103(5) Uani 1 1 d . . . . .
H15 H 0.078080 0.183297 0.518146 0.155 Uiso 1 1 calc R U . . .
HY H 0.066302 0.247195 0.553397 0.155 Uiso 1 1 calc R U . . .
HZ H 0.119671 0.180491 0.578278 0.155 Uiso 1 1 calc R U . . .
H00E H 0.484(7) 0.353(4) 0.640(3) 0.03(3) Uiso 1 1 d . . . . .
H6 H 0.276(6) 0.530(3) 0.674(3) 0.02(3) Uiso 1 1 d . . . . .
H5 H 0.222(8) 0.248(4) 0.824(3) 0.07(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni4 Cl2 2.473(3) . ?
Ni4 Cl4 2.377(3) . ?
Ni4 O2 2.020(6) . ?
Ni4 O4 2.080(5) . ?
Ni4 O00F 2.174(6) . ?
Ni4 N00O 2.086(7) . ?
Ni2 Cl1 2.479(2) . ?
Ni2 Cl3 2.371(3) . ?
Ni2 O3 2.080(5) . ?
Ni2 O1 2.037(6) . ?
Ni2 O00B 2.182(6) . ?
Ni2 N00L 2.104(7) . ?
Ni1 Cl2 2.412(2) . ?
Ni1 O3 2.056(6) . ?
Ni1 O1 2.014(5) . ?
Ni1 O4 2.092(5) . ?
Ni1 O5 2.086(6) . ?
Ni1 N00M 2.054(7) . ?
Ni3 Cl1 2.401(2) . ?
Ni3 O3 2.101(5) . ?
Ni3 O2 2.000(5) . ?
Ni3 O4 2.074(6) . ?
Ni3 O6 2.094(6) . ?
Ni3 N00R 2.046(7) . ?
O3 C018 1.443(8) . ?
O1 C00V 1.325(10) . ?
O00B C017 1.456(9) . ?
O00B C01L 1.447(8) . ?
O2 C00Q 1.321(10) . ?
O4 C010 1.438(8) . ?
O00E N00R 1.408(8) . ?
O00E H00E 0.85(7) . ?
O00F C00X 1.427(8) . ?
O00F C01O 1.441(9) . ?
O6 C01T 1.409(8) . ?
O6 H6 0.80(6) . ?
O00H C017 1.416(10) . ?
O00H C01J 1.422(9) . ?
O00I H00I 0.8400 . ?
O00I N00M 1.404(7) . ?
O00J C00X 1.422(9) . ?
O00J C01S 1.440(9) . ?
O5 C01P 1.382(10) . ?
O5 H5 0.99(8) . ?
N00L C014 1.469(9) . ?
N00L C01D 1.490(9) . ?
N00L C01E 1.464(9) . ?
N00M C012 1.284(10) . ?
O00N C01G 1.397(11) . ?
O00N C01N 1.437(10) . ?
N00O C016 1.499(9) . ?
N00O C019 1.480(10) . ?
N00O C01I 1.470(10) . ?
C00P H00P 0.9500 . ?
C00P C011 1.377(11) . ?
C00P C01B 1.381(11) . ?
C00Q C00S 1.408(10) . ?
C00Q C00Z 1.421(11) . ?
N00R C01H 1.280(10) . ?
C00S C00U 1.388(11) . ?
C00S C019 1.512(11) . ?
C00T C00U 1.396(11) . ?
C00T C015 1.407(10) . ?
C00T C01C 1.543(11) . ?
C00U H00U 0.9500 . ?
C00V C011 1.420(11) . ?
C00V C013 1.417(12) . ?
C00W H00W 0.9500 . ?
C00W C013 1.409(11) . ?
C00W C01B 1.370(10) . ?
C00X H00X 1.0000 . ?
C00X C01I 1.517(11) . ?
C00Y C01A 1.509(11) . ?
C00Y C01B 1.549(11) . ?
C00Y C01F 1.538(11) . ?
C00Y C01M 1.521(11) . ?
C00Z C015 1.419(11) . ?
C00Z C01H 1.443(10) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C01E 1.569(12) . ?
C012 H012 0.9500 . ?
C012 C013 1.454(11) . ?
C014 H01D 0.9900 . ?
C014 H01E 0.9900 . ?
C014 C017 1.523(10) . ?
C015 H015 0.9500 . ?
C016 H01F 0.9800 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C017 H017 1.0000 . ?
C018 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C019 H01L 0.9900 . ?
C019 H01M 0.9900 . ?
C01A H01N 0.9800 . ?
C01A H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01C C01K 1.511(11) . ?
C01C C01R 1.502(12) . ?
C01C C01U 1.565(12) . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9900 . ?
C01E H01U 0.9900 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01G H12 0.9900 . ?
C01G H 0.9900 . ?
C01G C01V 1.489(11) . ?
C01H H01Y 0.9500 . ?
C01I H01Z 0.9900 . ?
C01I HA 0.9900 . ?
C01J H01 0.9800 . ?
C01J HB 0.9800 . ?
C01J HC 0.9800 . ?
C01K H1 0.9800 . ?
C01K HD 0.9800 . ?
C01K HE 0.9800 . ?
C01L H2 0.9800 . ?
C01L HF 0.9800 . ?
C01L HG 0.9800 . ?
C01M H3 0.9800 . ?
C01M HH 0.9800 . ?
C01M HI 0.9800 . ?
C01N H13 0.9900 . ?
C01N HJ 0.9900 . ?
C01N C01Q 1.492(12) . ?
C01O H4 0.9800 . ?
C01O HK 0.9800 . ?
C01O HL 0.9800 . ?
C01P H7 0.9800 . ?
C01P HM 0.9800 . ?
C01P HN 0.9800 . ?
C01Q H14 0.9800 . ?
C01Q HO 0.9800 . ?
C01Q HP 0.9800 . ?
C01R H8 0.9800 . ?
C01R HQ 0.9800 . ?
C01R HR 0.9800 . ?
C01S H9 0.9800 . ?
C01S HS 0.9800 . ?
C01S HT 0.9800 . ?
C01T H10 0.9800 . ?
C01T HU 0.9800 . ?
C01T HV 0.9800 . ?
C01U H11 0.9800 . ?
C01U HW 0.9800 . ?
C01U HX 0.9800 . ?
C01V H15 0.9800 . ?
C01V HY 0.9800 . ?
C01V HZ 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
Cl4 Ni4 Cl2 169.69(10) . . ?
O2 Ni4 Cl2 86.83(17) . . ?
O2 Ni4 Cl4 101.44(18) . . ?
O2 Ni4 O4 80.1(2) . . ?
O2 Ni4 O00F 169.3(2) . . ?
O2 Ni4 N00O 92.7(3) . . ?
O4 Ni4 Cl2 82.54(15) . . ?
O4 Ni4 Cl4 92.73(15) . . ?
O4 Ni4 O00F 105.0(2) . . ?
O4 Ni4 N00O 171.5(3) . . ?
O00F Ni4 Cl2 84.59(16) . . ?
O00F Ni4 Cl4 87.82(16) . . ?
N00O Ni4 Cl2 92.5(2) . . ?
N00O Ni4 Cl4 93.2(2) . . ?
N00O Ni4 O00F 81.3(3) . . ?
Cl3 Ni2 Cl1 168.86(10) . . ?
O3 Ni2 Cl1 82.36(16) . . ?
O3 Ni2 Cl3 92.33(16) . . ?
O3 Ni2 O00B 106.0(2) . . ?
O3 Ni2 N00L 170.8(2) . . ?
O1 Ni2 Cl1 89.40(17) . . ?
O1 Ni2 Cl3 99.38(17) . . ?
O1 Ni2 O3 80.2(2) . . ?
O1 Ni2 O00B 170.1(2) . . ?
O1 Ni2 N00L 92.3(3) . . ?
O00B Ni2 Cl1 83.85(16) . . ?
O00B Ni2 Cl3 88.25(16) . . ?
N00L Ni2 Cl1 92.3(2) . . ?
N00L Ni2 Cl3 94.2(2) . . ?
N00L Ni2 O00B 80.7(2) . . ?
O3 Ni1 Cl2 100.19(16) . . ?
O3 Ni1 O4 84.7(2) . . ?
O3 Ni1 O5 88.8(3) . . ?
O1 Ni1 Cl2 178.54(18) . . ?
O1 Ni1 O3 81.3(2) . . ?
O1 Ni1 O4 96.4(2) . . ?
O1 Ni1 O5 90.8(2) . . ?
O1 Ni1 N00M 88.5(3) . . ?
O4 Ni1 Cl2 83.83(15) . . ?
O5 Ni1 Cl2 89.11(19) . . ?
O5 Ni1 O4 169.4(3) . . ?
N00M Ni1 Cl2 90.1(2) . . ?
N00M Ni1 O3 169.6(3) . . ?
N00M Ni1 O4 98.4(2) . . ?
N00M Ni1 O5 89.5(3) . . ?
O3 Ni3 Cl1 83.88(15) . . ?
O2 Ni3 Cl1 177.88(18) . . ?
O2 Ni3 O3 97.8(2) . . ?
O2 Ni3 O4 80.8(2) . . ?
O2 Ni3 O6 85.6(2) . . ?
O2 Ni3 N00R 89.6(3) . . ?
O4 Ni3 Cl1 98.14(16) . . ?
O4 Ni3 O3 84.0(2) . . ?
O4 Ni3 O6 93.7(2) . . ?
O6 Ni3 Cl1 92.70(19) . . ?
O6 Ni3 O3 175.6(2) . . ?
N00R Ni3 Cl1 91.5(2) . . ?
N00R Ni3 O3 97.3(3) . . ?
N00R Ni3 O4 170.4(3) . . ?
N00R Ni3 O6 85.6(3) . . ?
Ni1 Cl2 Ni4 86.68(8) . . ?
Ni3 Cl1 Ni2 86.91(8) . . ?
Ni2 O3 Ni3 106.8(2) . . ?
Ni1 O3 Ni2 97.2(2) . . ?
Ni1 O3 Ni3 95.7(2) . . ?
C018 O3 Ni2 123.7(5) . . ?
C018 O3 Ni1 116.9(5) . . ?
C018 O3 Ni3 112.2(5) . . ?
Ni1 O1 Ni2 100.0(2) . . ?
C00V O1 Ni2 128.2(6) . . ?
C00V O1 Ni1 131.6(6) . . ?
C017 O00B Ni2 111.4(5) . . ?
C01L O00B Ni2 121.9(5) . . ?
C01L O00B C017 111.8(6) . . ?
Ni3 O2 Ni4 100.8(3) . . ?
C00Q O2 Ni4 127.7(6) . . ?
C00Q O2 Ni3 130.3(6) . . ?
Ni4 O4 Ni1 106.9(2) . . ?
Ni3 O4 Ni4 96.4(2) . . ?
Ni3 O4 Ni1 95.5(2) . . ?
C010 O4 Ni4 122.7(4) . . ?
C010 O4 Ni1 113.9(4) . . ?
C010 O4 Ni3 117.0(4) . . ?
N00R O00E H00E 101(5) . . ?
C00X O00F Ni4 109.8(5) . . ?
C00X O00F C01O 112.1(6) . . ?
C01O O00F Ni4 122.4(5) . . ?
Ni3 O6 H6 102(5) . . ?
C01T O6 Ni3 129.7(5) . . ?
C01T O6 H6 120(5) . . ?
C017 O00H C01J 116.0(7) . . ?
N00M O00I H00I 109.5 . . ?
C00X O00J C01S 114.9(7) . . ?
Ni1 O5 H5 104(5) . . ?
C01P O5 Ni1 131.8(6) . . ?
C01P O5 H5 114(5) . . ?
C014 N00L Ni2 106.4(5) . . ?
C014 N00L C01D 109.1(7) . . ?
C01D N00L Ni2 117.3(5) . . ?
C01E N00L Ni2 108.0(5) . . ?
C01E N00L C014 106.5(7) . . ?
C01E N00L C01D 109.0(7) . . ?
O00I N00M Ni1 120.5(5) . . ?
C012 N00M Ni1 126.9(7) . . ?
C012 N00M O00I 112.4(8) . . ?
C01G O00N C01N 114.1(8) . . ?
C016 N00O Ni4 118.1(5) . . ?
C019 N00O Ni4 108.5(5) . . ?
C019 N00O C016 106.4(7) . . ?
C01I N00O Ni4 105.4(5) . . ?
C01I N00O C016 110.1(7) . . ?
C01I N00O C019 107.9(7) . . ?
C011 C00P H00P 118.4 . . ?
C011 C00P C01B 123.1(9) . . ?
C01B C00P H00P 118.4 . . ?
O2 C00Q C00S 121.5(9) . . ?
O2 C00Q C00Z 121.8(8) . . ?
C00S C00Q C00Z 116.6(9) . . ?
O00E N00R Ni3 121.0(5) . . ?
C01H N00R Ni3 126.2(7) . . ?
C01H N00R O00E 112.4(8) . . ?
C00Q C00S C019 121.8(9) . . ?
C00U C00S C00Q 120.2(10) . . ?
C00U C00S C019 117.8(8) . . ?
C00U C00T C015 114.4(8) . . ?
C00U C00T C01C 123.6(9) . . ?
C015 C00T C01C 122.0(9) . . ?
C00S C00U C00T 125.3(9) . . ?
C00S C00U H00U 117.4 . . ?
C00T C00U H00U 117.4 . . ?
O1 C00V C011 123.4(10) . . ?
O1 C00V C013 120.7(8) . . ?
C013 C00V C011 115.9(9) . . ?
C013 C00W H00W 118.3 . . ?
C01B C00W H00W 118.3 . . ?
C01B C00W C013 123.5(9) . . ?
O00F C00X H00X 108.5 . . ?
O00F C00X C01I 106.3(7) . . ?
O00J C00X O00F 111.5(7) . . ?
O00J C00X H00X 108.5 . . ?
O00J C00X C01I 113.4(7) . . ?
C01I C00X H00X 108.5 . . ?
C01A C00Y C01B 112.9(8) . . ?
C01A C00Y C01F 109.0(7) . . ?
C01A C00Y C01M 108.5(8) . . ?
C01F C00Y C01B 109.5(8) . . ?
C01M C00Y C01B 108.7(7) . . ?
C01M C00Y C01F 108.1(7) . . ?
C00Q C00Z C01H 125.6(9) . . ?
C015 C00Z C00Q 120.9(8) . . ?
C015 C00Z C01H 113.5(9) . . ?
O4 C010 H01A 109.5 . . ?
O4 C010 H01B 109.5 . . ?
O4 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 C00V 121.4(10) . . ?
C00P C011 C01E 119.7(8) . . ?
C00V C011 C01E 118.7(9) . . ?
N00M C012 H012 117.0 . . ?
N00M C012 C013 126.0(10) . . ?
C013 C012 H012 117.0 . . ?
C00V C013 C012 125.5(9) . . ?
C00W C013 C00V 119.8(9) . . ?
C00W C013 C012 114.3(9) . . ?
N00L C014 H01D 109.1 . . ?
N00L C014 H01E 109.1 . . ?
N00L C014 C017 112.4(7) . . ?
H01D C014 H01E 107.9 . . ?
C017 C014 H01D 109.1 . . ?
C017 C014 H01E 109.1 . . ?
C00T C015 C00Z 122.4(9) . . ?
C00T C015 H015 118.8 . . ?
C00Z C015 H015 118.8 . . ?
N00O C016 H01F 109.5 . . ?
N00O C016 H01G 109.5 . . ?
N00O C016 H01H 109.5 . . ?
H01F C016 H01G 109.5 . . ?
H01F C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
O00B C017 C014 106.3(7) . . ?
O00B C017 H017 108.7 . . ?
O00H C017 O00B 110.6(7) . . ?
O00H C017 C014 113.9(7) . . ?
O00H C017 H017 108.7 . . ?
C014 C017 H017 108.7 . . ?
O3 C018 H01I 109.5 . . ?
O3 C018 H01J 109.5 . . ?
O3 C018 H01K 109.5 . . ?
H01I C018 H01J 109.5 . . ?
H01I C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
N00O C019 C00S 113.9(7) . . ?
N00O C019 H01L 108.8 . . ?
N00O C019 H01M 108.8 . . ?
C00S C019 H01L 108.8 . . ?
C00S C019 H01M 108.8 . . ?
H01L C019 H01M 107.7 . . ?
C00Y C01A H01N 109.5 . . ?
C00Y C01A H01O 109.5 . . ?
C00Y C01A H01P 109.5 . . ?
H01N C01A H01O 109.5 . . ?
H01N C01A H01P 109.5 . . ?
H01O C01A H01P 109.5 . . ?
C00P C01B C00Y 120.3(8) . . ?
C00W C01B C00P 116.1(9) . . ?
C00W C01B C00Y 123.5(9) . . ?
C00T C01C C01U 106.4(8) . . ?
C01K C01C C00T 110.8(8) . . ?
C01K C01C C01U 109.4(8) . . ?
C01R C01C C00T 111.8(8) . . ?
C01R C01C C01K 109.6(9) . . ?
C01R C01C C01U 108.7(9) . . ?
N00L C01D H01Q 109.5 . . ?
N00L C01D H01R 109.5 . . ?
N00L C01D H01S 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
N00L C01E C011 114.8(7) . . ?
N00L C01E H01T 108.6 . . ?
N00L C01E H01U 108.6 . . ?
C011 C01E H01T 108.6 . . ?
C011 C01E H01U 108.6 . . ?
H01T C01E H01U 107.5 . . ?
C00Y C01F H01V 109.5 . . ?
C00Y C01F H01W 109.5 . . ?
C00Y C01F H01X 109.5 . . ?
H01V C01F H01W 109.5 . . ?
H01V C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
O00N C01G H12 109.7 . . ?
O00N C01G H 109.7 . . ?
O00N C01G C01V 109.7(10) . . ?
H12 C01G H 108.2 . . ?
C01V C01G H12 109.7 . . ?
C01V C01G H 109.7 . . ?
N00R C01H C00Z 126.0(10) . . ?
N00R C01H H01Y 117.0 . . ?
C00Z C01H H01Y 117.0 . . ?
N00O C01I C00X 111.1(7) . . ?
N00O C01I H01Z 109.4 . . ?
N00O C01I HA 109.4 . . ?
C00X C01I H01Z 109.4 . . ?
C00X C01I HA 109.4 . . ?
H01Z C01I HA 108.0 . . ?
O00H C01J H01 109.5 . . ?
O00H C01J HB 109.5 . . ?
O00H C01J HC 109.5 . . ?
H01 C01J HB 109.5 . . ?
H01 C01J HC 109.5 . . ?
HB C01J HC 109.5 . . ?
C01C C01K H1 109.5 . . ?
C01C C01K HD 109.5 . . ?
C01C C01K HE 109.5 . . ?
H1 C01K HD 109.5 . . ?
H1 C01K HE 109.5 . . ?
HD C01K HE 109.5 . . ?
O00B C01L H2 109.5 . . ?
O00B C01L HF 109.5 . . ?
O00B C01L HG 109.5 . . ?
H2 C01L HF 109.5 . . ?
H2 C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
C00Y C01M H3 109.5 . . ?
C00Y C01M HH 109.5 . . ?
C00Y C01M HI 109.5 . . ?
H3 C01M HH 109.5 . . ?
H3 C01M HI 109.5 . . ?
HH C01M HI 109.5 . . ?
O00N C01N H13 109.6 . . ?
O00N C01N HJ 109.6 . . ?
O00N C01N C01Q 110.1(9) . . ?
H13 C01N HJ 108.1 . . ?
C01Q C01N H13 109.6 . . ?
C01Q C01N HJ 109.6 . . ?
O00F C01O H4 109.5 . . ?
O00F C01O HK 109.5 . . ?
O00F C01O HL 109.5 . . ?
H4 C01O HK 109.5 . . ?
H4 C01O HL 109.5 . . ?
HK C01O HL 109.5 . . ?
O5 C01P H7 109.5 . . ?
O5 C01P HM 109.5 . . ?
O5 C01P HN 109.5 . . ?
H7 C01P HM 109.5 . . ?
H7 C01P HN 109.5 . . ?
HM C01P HN 109.5 . . ?
C01N C01Q H14 109.5 . . ?
C01N C01Q HO 109.5 . . ?
C01N C01Q HP 109.5 . . ?
H14 C01Q HO 109.5 . . ?
H14 C01Q HP 109.5 . . ?
HO C01Q HP 109.5 . . ?
C01C C01R H8 109.5 . . ?
C01C C01R HQ 109.5 . . ?
C01C C01R HR 109.5 . . ?
H8 C01R HQ 109.5 . . ?
H8 C01R HR 109.5 . . ?
HQ C01R HR 109.5 . . ?
O00J C01S H9 109.5 . . ?
O00J C01S HS 109.5 . . ?
O00J C01S HT 109.5 . . ?
H9 C01S HS 109.5 . . ?
H9 C01S HT 109.5 . . ?
HS C01S HT 109.5 . . ?
O6 C01T H10 109.5 . . ?
O6 C01T HU 109.5 . . ?
O6 C01T HV 109.5 . . ?
H10 C01T HU 109.5 . . ?
H10 C01T HV 109.5 . . ?
HU C01T HV 109.5 . . ?
C01C C01U H11 109.5 . . ?
C01C C01U HW 109.5 . . ?
C01C C01U HX 109.5 . . ?
H11 C01U HW 109.5 . . ?
H11 C01U HX 109.5 . . ?
HW C01U HX 109.5 . . ?
C01G C01V H15 109.5 . . ?
C01G C01V HY 109.5 . . ?
C01G C01V HZ 109.5 . . ?
H15 C01V HY 109.5 . . ?
H15 C01V HZ 109.5 . . ?
HY C01V HZ 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
Ni4 O2 C00Q C00S -20.6(11) . . . . ?
Ni4 O2 C00Q C00Z 162.4(6) . . . . ?
Ni4 O00F C00X O00J 159.4(5) . . . . ?
Ni4 O00F C00X C01I 35.3(7) . . . . ?
Ni4 N00O C019 C00S -66.6(8) . . . . ?
Ni4 N00O C01I C00X 48.1(8) . . . . ?
Ni2 O1 C00V C011 16.2(11) . . . . ?
Ni2 O1 C00V C013 -162.4(6) . . . . ?
Ni2 O00B C017 O00H -154.8(5) . . . . ?
Ni2 O00B C017 C014 -30.7(8) . . . . ?
Ni2 N00L C014 C017 -47.4(8) . . . . ?
Ni2 N00L C01E C011 68.7(8) . . . . ?
Ni1 O1 C00V C011 -170.8(6) . . . . ?
Ni1 O1 C00V C013 10.6(12) . . . . ?
Ni1 N00M C012 C013 6.7(13) . . . . ?
Ni3 O2 C00Q C00S 174.8(5) . . . . ?
Ni3 O2 C00Q C00Z -2.3(12) . . . . ?
Ni3 N00R C01H C00Z -8.6(14) . . . . ?
O1 C00V C011 C00P -176.8(8) . . . . ?
O1 C00V C011 C01E 8.9(12) . . . . ?
O1 C00V C013 C00W -179.7(7) . . . . ?
O1 C00V C013 C012 -7.2(13) . . . . ?
O2 C00Q C00S C00U 178.1(8) . . . . ?
O2 C00Q C00S C019 -7.5(13) . . . . ?
O2 C00Q C00Z C015 -178.7(7) . . . . ?
O2 C00Q C00Z C01H 2.4(13) . . . . ?
O00E N00R C01H C00Z 178.6(7) . . . . ?
O00F C00X C01I N00O -57.2(9) . . . . ?
O00I N00M C012 C013 -178.5(8) . . . . ?
O00J C00X C01I N00O 179.9(7) . . . . ?
N00L C014 C017 O00B 52.8(9) . . . . ?
N00L C014 C017 O00H 174.8(7) . . . . ?
N00M C012 C013 C00V -1.6(15) . . . . ?
N00M C012 C013 C00W 171.3(8) . . . . ?
C00P C011 C01E N00L 127.4(8) . . . . ?
C00Q C00S C00U C00T 1.3(13) . . . . ?
C00Q C00S C019 N00O 57.4(11) . . . . ?
C00Q C00Z C015 C00T -0.1(13) . . . . ?
C00Q C00Z C01H N00R 3.5(14) . . . . ?
C00S C00Q C00Z C015 4.1(12) . . . . ?
C00S C00Q C00Z C01H -174.8(8) . . . . ?
C00U C00S C019 N00O -128.0(8) . . . . ?
C00U C00T C015 C00Z -3.2(12) . . . . ?
C00U C00T C01C C01K 33.1(13) . . . . ?
C00U C00T C01C C01R 155.7(8) . . . . ?
C00U C00T C01C C01U -85.7(11) . . . . ?
C00V C011 C01E N00L -58.2(10) . . . . ?
C00Z C00Q C00S C00U -4.7(12) . . . . ?
C00Z C00Q C00S C019 169.8(8) . . . . ?
C011 C00P C01B C00W -0.1(13) . . . . ?
C011 C00P C01B C00Y -178.1(8) . . . . ?
C011 C00V C013 C00W 1.6(12) . . . . ?
C011 C00V C013 C012 174.0(8) . . . . ?
C013 C00V C011 C00P 1.9(12) . . . . ?
C013 C00V C011 C01E -172.4(7) . . . . ?
C013 C00W C01B C00P 3.8(13) . . . . ?
C013 C00W C01B C00Y -178.3(8) . . . . ?
C014 N00L C01E C011 -177.3(7) . . . . ?
C015 C00T C00U C00S 2.6(12) . . . . ?
C015 C00T C01C C01K -148.4(8) . . . . ?
C015 C00T C01C C01R -25.8(13) . . . . ?
C015 C00T C01C C01U 92.7(10) . . . . ?
C015 C00Z C01H N00R -175.5(9) . . . . ?
C016 N00O C019 C00S 61.5(9) . . . . ?
C016 N00O C01I C00X -80.4(8) . . . . ?
C019 N00O C01I C00X 163.9(7) . . . . ?
C019 C00S C00U C00T -173.3(8) . . . . ?
C01A C00Y C01B C00P 178.4(8) . . . . ?
C01A C00Y C01B C00W 0.6(12) . . . . ?
C01B C00P C011 C00V -2.7(14) . . . . ?
C01B C00P C011 C01E 171.5(8) . . . . ?
C01B C00W C013 C00V -4.6(14) . . . . ?
C01B C00W C013 C012 -177.9(8) . . . . ?
C01C C00T C00U C00S -178.8(8) . . . . ?
C01C C00T C015 C00Z 178.2(8) . . . . ?
C01D N00L C014 C017 80.1(8) . . . . ?
C01D N00L C01E C011 -59.7(9) . . . . ?
C01E N00L C014 C017 -162.4(7) . . . . ?
C01F C00Y C01B C00P 56.7(11) . . . . ?
C01F C00Y C01B C00W -121.0(9) . . . . ?
C01G O00N C01N C01Q -171.7(8) . . . . ?
C01H C00Z C015 C00T 178.9(7) . . . . ?
C01I N00O C019 C00S 179.7(7) . . . . ?
C01J O00H C017 O00B 67.4(9) . . . . ?
C01J O00H C017 C014 -52.2(10) . . . . ?
C01L O00B C017 O00H 65.0(9) . . . . ?
C01L O00B C017 C014 -171.0(7) . . . . ?
C01M C00Y C01B C00P -61.1(11) . . . . ?
C01M C00Y C01B C00W 121.1(9) . . . . ?
C01N O00N C01G C01V -178.1(8) . . . . ?
C01O O00F C00X O00J -61.1(9) . . . . ?
C01O O00F C00X C01I 174.8(7) . . . . ?
C01S O00J C00X O00F -63.3(9) . . . . ?
C01S O00J C00X C01I 56.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ssw420_p21c
_database_code_depnum_ccdc_archive 'CCDC 2046519'
loop_
_audit_author_name
_audit_author_address
'Tyson Dais'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H66 Cl2 N4 Ni4 O14, 2(C H4 O)'
_chemical_formula_sum            'C42 H74 Cl2 N4 Ni4 O16'
_chemical_formula_weight         1196.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9472(8)
_cell_length_b                   24.8080(6)
_cell_length_c                   10.1468(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.740(8)
_cell_angle_gamma                90
_cell_volume                     2593.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28828
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         3.563
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3856
_reflns_number_total             4884
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+13.6462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C51(H51)
3.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C34(H34), C38(H38)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C77(H77A,H77B,H77C), C80(H80A,
 H80B,H80C), C1(H1A,H1B,H1C)
3.e Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55392(9) 0.44463(3) 0.47101(10) 0.0217(3) Uani 1 1 d . . . . .
Ni2 Ni 0.39527(9) 0.43671(3) 0.65495(10) 0.0230(3) Uani 1 1 d . . . . .
Cl1 Cl 0.54074(12) 0.47349(5) 0.23818(13) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.5808(3) 0.42462(14) 0.6708(4) 0.0237(8) Uani 1 1 d . . . . .
O7 O 0.3387(4) 0.36803(14) 0.5438(4) 0.0276(9) Uani 1 1 d . . . . .
O2 O 0.3810(3) 0.47798(13) 0.4744(4) 0.0247(8) Uani 1 1 d . . . . .
O3 O 0.2040(4) 0.44643(15) 0.6698(4) 0.0287(9) Uani 1 1 d . . . . .
O6 O 0.4650(4) 0.37066(13) 0.4098(4) 0.0252(8) Uani 1 1 d . . . . .
O5 O 0.7801(4) 0.40887(16) 0.3842(4) 0.0293(9) Uani 1 1 d . . . . .
H5 H 0.733296 0.428230 0.318586 0.044 Uiso 1 1 calc R U . . .
O4 O 0.1019(4) 0.44823(16) 0.8397(5) 0.0343(10) Uani 1 1 d . . . . .
O8 O 0.5379(5) 0.31133(18) 0.2090(5) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.522725 0.335383 0.259694 0.062 Uiso 1 1 calc R U . . .
N1 N 0.7303(4) 0.40923(17) 0.4955(5) 0.0250(10) Uani 1 1 d . . . . .
N2 N 0.4241(4) 0.39788(17) 0.8463(5) 0.0273(10) Uani 1 1 d . . . . .
C3 C 0.6723(5) 0.39632(19) 0.7629(6) 0.0228(11) Uani 1 1 d . . . . .
C9 C 0.7807(5) 0.3756(2) 0.7346(6) 0.0267(12) Uani 1 1 d . . . . .
C11 C 0.8774(5) 0.3407(2) 0.9744(6) 0.0275(12) Uani 1 1 d . . . . .
C21 C 0.6657(5) 0.3861(2) 0.8995(6) 0.0252(12) Uani 1 1 d . . . . .
C24 C 0.3689(6) 0.2872(2) 0.4370(6) 0.0289(12) Uani 1 1 d . . . . .
H24A H 0.431975 0.266681 0.512052 0.043 Uiso 1 1 calc R U . . .
H24B H 0.379077 0.278225 0.347199 0.043 Uiso 1 1 calc R U . . .
H24C H 0.280839 0.278045 0.433561 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4056(6) 0.3387(2) 0.8382(6) 0.0274(12) Uani 1 1 d . . . . .
H26A H 0.318782 0.330266 0.772943 0.041 Uiso 1 1 calc R U . . .
H26B H 0.414493 0.324623 0.931263 0.041 Uiso 1 1 calc R U . . .
H26C H 0.471137 0.322120 0.805176 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8810(5) 0.3491(2) 0.8394(6) 0.0288(12) Uani 1 1 d . . . . .
H29 H 0.953868 0.336478 0.817748 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8026(5) 0.3826(2) 0.6012(6) 0.0257(12) Uani 1 1 d . . . . .
H34 H 0.877346 0.365765 0.592030 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3921(5) 0.3471(2) 0.4652(6) 0.0264(12) Uani 1 1 d . . . . .
C38 C 0.7662(5) 0.3587(2) 0.9974(7) 0.0303(13) Uani 1 1 d . . . . .
H38 H 0.758466 0.351810 1.086368 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9904(6) 0.3137(2) 1.0878(6) 0.0316(13) Uani 1 1 d . . . . .
C47 C 0.5586(5) 0.4092(2) 0.9433(6) 0.0249(11) Uani 1 1 d . . . . .
H47A H 0.567145 0.394778 1.036985 0.030 Uiso 1 1 calc R U . . .
H47B H 0.570391 0.448763 0.952573 0.030 Uiso 1 1 calc R U . . .
C51 C 0.1956(6) 0.4225(2) 0.7973(6) 0.0293(12) Uani 1 1 d . . . . .
H51 H 0.168681 0.384006 0.776724 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3309(5) 0.4230(2) 0.9040(6) 0.0271(12) Uani 1 1 d . . . . .
H53A H 0.357481 0.460658 0.931538 0.033 Uiso 1 1 calc R U . . .
H53B H 0.331302 0.403141 0.988799 0.033 Uiso 1 1 calc R U . . .
C60 C 0.2725(5) 0.4720(2) 0.3481(6) 0.0303(13) Uani 1 1 d . . . . .
H60A H 0.299849 0.479444 0.267408 0.045 Uiso 1 1 calc R U . . .
H60B H 0.204089 0.497420 0.348649 0.045 Uiso 1 1 calc R U . . .
H60C H 0.239161 0.435091 0.341823 0.045 Uiso 1 1 calc R U . . .
C67 C 1.0124(8) 0.3414(4) 1.2296(9) 0.066(2) Uani 1 1 d . U . . .
H67A H 1.026725 0.380076 1.221069 0.098 Uiso 1 1 calc R U . . .
H67B H 1.088563 0.325658 1.300439 0.098 Uiso 1 1 calc R U . . .
H67C H 0.935865 0.336208 1.257663 0.098 Uiso 1 1 calc R U . . .
C69 C 0.0889(6) 0.4364(3) 0.5530(7) 0.0382(15) Uani 1 1 d . . . . .
H69A H 0.090120 0.458419 0.473233 0.057 Uiso 1 1 calc R U . . .
H69B H 0.012547 0.445780 0.578063 0.057 Uiso 1 1 calc R U . . .
H69C H 0.085048 0.398183 0.527592 0.057 Uiso 1 1 calc R U . . .
C73 C 0.6465(7) 0.2804(3) 0.2894(8) 0.0433(16) Uani 1 1 d . . . . .
H73A H 0.663832 0.252149 0.230505 0.065 Uiso 1 1 calc R U . . .
H73B H 0.628062 0.263764 0.368299 0.065 Uiso 1 1 calc R U . . .
H73C H 0.722623 0.303846 0.324971 0.065 Uiso 1 1 calc R U . . .
C77 C 0.9571(9) 0.2552(3) 1.1014(10) 0.082(3) Uani 1 1 d . U . . .
H77A H 0.874213 0.253079 1.118174 0.123 Uiso 1 1 calc R U . . .
H77B H 1.025504 0.238752 1.180001 0.123 Uiso 1 1 calc R U . . .
H77C H 0.950199 0.236022 1.014783 0.123 Uiso 1 1 calc R U . . .
C80 C 0.1289(7) 0.5031(2) 0.8839(7) 0.0393(15) Uani 1 1 d . . . . .
H80A H 0.159097 0.522623 0.816672 0.059 Uiso 1 1 calc R U . . .
H80B H 0.196359 0.504153 0.976551 0.059 Uiso 1 1 calc R U . . .
H80C H 0.049791 0.520195 0.888730 0.059 Uiso 1 1 calc R U . . .
C1 C 1.1163(8) 0.3175(5) 1.0586(10) 0.087(3) Uani 1 1 d . U . . .
H1A H 1.106725 0.299615 0.969551 0.131 Uiso 1 1 calc R U . . .
H1B H 1.185390 0.299892 1.134206 0.131 Uiso 1 1 calc R U . . .
H1C H 1.138568 0.355511 1.052940 0.131 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.4258(15) . ?
Ni1 O1 2.010(4) . ?
Ni1 O2 2.077(4) . ?
Ni1 O2 2.057(3) 3_666 ?
Ni1 O6 2.072(3) . ?
Ni1 N1 2.058(5) . ?
Ni2 Cl1 2.4732(14) 3_666 ?
Ni2 O1 2.005(4) . ?
Ni2 O7 2.022(4) . ?
Ni2 O2 2.058(4) . ?
Ni2 O3 2.163(4) . ?
Ni2 N2 2.094(5) . ?
O1 C3 1.318(6) . ?
O7 C36 1.250(7) . ?
O2 C60 1.431(7) . ?
O3 C51 1.455(7) . ?
O3 C69 1.431(7) . ?
O6 C36 1.264(7) . ?
O5 H5 0.8400 . ?
O5 N1 1.410(6) . ?
O4 C51 1.394(7) . ?
O4 C80 1.433(7) . ?
O8 H8 0.8400 . ?
O8 C73 1.419(8) . ?
N1 C34 1.281(7) . ?
N2 C26 1.480(6) . ?
N2 C47 1.496(7) . ?
N2 C53 1.475(7) . ?
C3 C9 1.409(8) . ?
C3 C21 1.435(8) . ?
C9 C29 1.407(8) . ?
C9 C34 1.463(8) . ?
C11 C29 1.399(8) . ?
C11 C38 1.389(8) . ?
C11 C45 1.530(8) . ?
C21 C38 1.386(8) . ?
C21 C47 1.500(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C36 1.519(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29 0.9500 . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C45 C67 1.538(10) . ?
C45 C77 1.514(9) . ?
C45 C1 1.508(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C51 H51 1.0000 . ?
C51 C53 1.511(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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 Cl1 174.56(12) . . ?
O1 Ni1 O2 84.56(15) . . ?
O1 Ni1 O2 92.27(15) . 3_666 ?
O1 Ni1 O6 88.70(15) . . ?
O1 Ni1 N1 87.78(17) . . ?
O2 Ni1 Cl1 98.27(11) . . ?
O2 Ni1 Cl1 83.57(12) 3_666 . ?
O2 Ni1 O2 81.88(15) 3_666 . ?
O2 Ni1 O6 172.79(15) 3_666 . ?
O2 Ni1 N1 98.05(16) 3_666 . ?
O6 Ni1 Cl1 95.86(11) . . ?
O6 Ni1 O2 91.11(14) . . ?
N1 Ni1 Cl1 89.32(14) . . ?
N1 Ni1 O2 172.34(17) . . ?
N1 Ni1 O6 89.12(16) . . ?
O1 Ni2 Cl1 88.30(11) . 3_666 ?
O1 Ni2 O7 91.70(15) . . ?
O1 Ni2 O2 85.20(15) . . ?
O1 Ni2 O3 171.61(16) . . ?
O1 Ni2 N2 91.46(17) . . ?
O7 Ni2 Cl1 172.68(12) . 3_666 ?
O7 Ni2 O2 90.33(15) . . ?
O7 Ni2 O3 90.67(15) . . ?
O7 Ni2 N2 92.96(17) . . ?
O2 Ni2 Cl1 82.37(11) . 3_666 ?
O2 Ni2 O3 102.84(15) . . ?
O2 Ni2 N2 175.38(17) . . ?
O3 Ni2 Cl1 90.37(11) . 3_666 ?
N2 Ni2 Cl1 94.36(13) . 3_666 ?
N2 Ni2 O3 80.38(17) . . ?
Ni1 Cl1 Ni2 85.64(5) . 3_666 ?
Ni2 O1 Ni1 94.76(15) . . ?
C3 O1 Ni1 131.6(3) . . ?
C3 O1 Ni2 130.0(3) . . ?
C36 O7 Ni2 125.8(3) . . ?
Ni1 O2 Ni1 98.12(15) 3_666 . ?
Ni1 O2 Ni2 108.02(18) 3_666 . ?
Ni2 O2 Ni1 91.20(14) . . ?
C60 O2 Ni1 116.4(3) . 3_666 ?
C60 O2 Ni1 115.4(3) . . ?
C60 O2 Ni2 122.4(3) . . ?
C51 O3 Ni2 111.7(3) . . ?
C69 O3 Ni2 121.7(4) . . ?
C69 O3 C51 111.3(4) . . ?
C36 O6 Ni1 125.4(3) . . ?
N1 O5 H5 109.5 . . ?
C51 O4 C80 115.9(4) . . ?
C73 O8 H8 109.5 . . ?
O5 N1 Ni1 120.5(3) . . ?
C34 N1 Ni1 127.6(4) . . ?
C34 N1 O5 111.7(4) . . ?
C26 N2 Ni2 115.4(4) . . ?
C26 N2 C47 108.0(4) . . ?
C47 N2 Ni2 109.3(3) . . ?
C53 N2 Ni2 105.4(3) . . ?
C53 N2 C26 109.9(4) . . ?
C53 N2 C47 108.6(4) . . ?
O1 C3 C9 122.7(5) . . ?
O1 C3 C21 120.3(5) . . ?
C9 C3 C21 116.9(5) . . ?
C3 C9 C34 123.9(5) . . ?
C29 C9 C3 120.8(5) . . ?
C29 C9 C34 115.2(5) . . ?
C29 C11 C45 121.3(5) . . ?
C38 C11 C29 115.6(5) . . ?
C38 C11 C45 123.1(5) . . ?
C3 C21 C47 121.2(5) . . ?
C38 C21 C3 119.5(5) . . ?
C38 C21 C47 119.0(5) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C24 H24A 109.5 . . ?
C36 C24 H24B 109.5 . . ?
C36 C24 H24C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C29 H29 118.7 . . ?
C11 C29 C9 122.5(5) . . ?
C11 C29 H29 118.7 . . ?
N1 C34 C9 126.0(5) . . ?
N1 C34 H34 117.0 . . ?
C9 C34 H34 117.0 . . ?
O7 C36 O6 126.4(5) . . ?
O7 C36 C24 116.2(5) . . ?
O6 C36 C24 117.3(5) . . ?
C11 C38 H38 117.8 . . ?
C21 C38 C11 124.5(6) . . ?
C21 C38 H38 117.8 . . ?
C11 C45 C67 109.9(5) . . ?
C77 C45 C11 109.3(5) . . ?
C77 C45 C67 108.0(7) . . ?
C1 C45 C11 112.6(5) . . ?
C1 C45 C67 107.0(7) . . ?
C1 C45 C77 109.9(7) . . ?
N2 C47 C21 115.3(4) . . ?
N2 C47 H47A 108.4 . . ?
N2 C47 H47B 108.4 . . ?
C21 C47 H47A 108.4 . . ?
C21 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
O3 C51 H51 107.8 . . ?
O3 C51 C53 107.0(4) . . ?
O4 C51 O3 111.2(4) . . ?
O4 C51 H51 107.8 . . ?
O4 C51 C53 114.9(5) . . ?
C53 C51 H51 107.8 . . ?
N2 C53 C51 110.7(5) . . ?
N2 C53 H53A 109.5 . . ?
N2 C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
O2 C60 H60A 109.5 . . ?
O2 C60 H60B 109.5 . . ?
O2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C45 C67 H67A 109.5 . . ?
C45 C67 H67B 109.5 . . ?
C45 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O3 C69 H69A 109.5 . . ?
O3 C69 H69B 109.5 . . ?
O3 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O8 C73 H73A 109.5 . . ?
O8 C73 H73B 109.5 . . ?
O8 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C45 C77 H77A 109.5 . . ?
C45 C77 H77B 109.5 . . ?
C45 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C45 C1 H1A 109.5 . . ?
C45 C1 H1B 109.5 . . ?
C45 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 C3 C9 3.5(7) . . . . ?
Ni1 O1 C3 C21 -177.6(3) . . . . ?
Ni1 O6 C36 O7 16.3(8) . . . . ?
Ni1 O6 C36 C24 -162.1(4) . . . . ?
Ni1 N1 C34 C9 -6.1(8) . . . . ?
Ni2 O1 C3 C9 156.5(4) . . . . ?
Ni2 O1 C3 C21 -24.6(7) . . . . ?
Ni2 O7 C36 O6 -21.0(8) . . . . ?
Ni2 O7 C36 C24 157.4(4) . . . . ?
Ni2 O3 C51 O4 152.7(4) . . . . ?
Ni2 O3 C51 C53 26.5(5) . . . . ?
Ni2 N2 C47 C21 -65.6(5) . . . . ?
Ni2 N2 C53 C51 51.7(5) . . . . ?
O1 C3 C9 C29 175.1(5) . . . . ?
O1 C3 C9 C34 -0.7(8) . . . . ?
O1 C3 C21 C38 -176.6(5) . . . . ?
O1 C3 C21 C47 -2.7(7) . . . . ?
O3 C51 C53 N2 -52.5(5) . . . . ?
O5 N1 C34 C9 178.9(5) . . . . ?
O4 C51 C53 N2 -176.5(4) . . . . ?
C3 C9 C29 C11 1.7(8) . . . . ?
C3 C9 C34 N1 2.3(9) . . . . ?
C3 C21 C38 C11 1.4(8) . . . . ?
C3 C21 C47 N2 53.1(6) . . . . ?
C9 C3 C21 C38 2.3(7) . . . . ?
C9 C3 C21 C47 176.3(5) . . . . ?
C21 C3 C9 C29 -3.8(7) . . . . ?
C21 C3 C9 C34 -179.7(5) . . . . ?
C26 N2 C47 C21 60.7(6) . . . . ?
C26 N2 C53 C51 -73.4(6) . . . . ?
C29 C9 C34 N1 -173.8(5) . . . . ?
C29 C11 C38 C21 -3.5(8) . . . . ?
C29 C11 C45 C67 141.1(6) . . . . ?
C29 C11 C45 C77 -100.5(8) . . . . ?
C29 C11 C45 C1 21.9(9) . . . . ?
C34 C9 C29 C11 177.9(5) . . . . ?
C38 C11 C29 C9 1.9(8) . . . . ?
C38 C11 C45 C67 -38.4(8) . . . . ?
C38 C11 C45 C77 80.0(8) . . . . ?
C38 C11 C45 C1 -157.6(7) . . . . ?
C38 C21 C47 N2 -133.0(5) . . . . ?
C45 C11 C29 C9 -177.6(5) . . . . ?
C45 C11 C38 C21 176.0(5) . . . . ?
C47 N2 C53 C51 168.7(4) . . . . ?
C47 C21 C38 C11 -172.7(5) . . . . ?
C53 N2 C47 C21 179.9(4) . . . . ?
C69 O3 C51 O4 -67.7(6) . . . . ?
C69 O3 C51 C53 166.2(4) . . . . ?
C80 O4 C51 O3 -66.4(6) . . . . ?
C80 O4 C51 C53 55.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
