# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1938756'
loop_
_audit_author_name
_audit_author_address
Pablo
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H71 N3 Ni3 O18'
_chemical_formula_weight         1178.22

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

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

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

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

_cell_length_a                   17.893(3)
_cell_length_b                   16.511(2)
_cell_length_c                   21.476(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 110.56(2)
_cell_angle_gamma                90.0
_cell_volume                     5941(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2895
_cell_measurement_theta_min      3.6910
_cell_measurement_theta_max      27.2680

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.36068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            13797
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             5905
_reflns_number_gt                3591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1399P)²+0.6906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5905
_refine_ls_number_parameters     364
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2568
_refine_ls_wR_factor_gt          0.2030
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.04900(5) 0.7500 0.0435(3) Uani 1 2 d S T P . .
Ni2 Ni 0.07900(3) -0.01218(4) 0.63081(4) 0.0436(3) Uani 1 1 d . . . . .
O2 O 0.0842(2) 0.0640(2) 0.7076(2) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.0931(2) -0.0921(2) 0.5629(2) 0.0531(10) Uani 1 1 d . . . . .
N1 N 0.1948(3) 0.0136(3) 0.6450(3) 0.0481(12) Uani 1 1 d . . . . .
O7 O 0.0392(2) -0.0427(2) 0.9005(2) 0.0531(11) Uani 1 1 d . . . . .
O6 O 0.0694(2) -0.0372(2) 0.8086(2) 0.0529(10) Uani 1 1 d D . . . .
C15 C 0.0839(3) -0.0578(3) 0.8690(3) 0.0465(14) Uani 1 1 d . . . . .
O1 O -0.0701(2) 0.1433(2) 0.6920(3) 0.0642(13) Uani 1 1 d . . . . .
C11 C 0.1425(3) 0.1134(3) 0.7390(3) 0.0466(14) Uani 1 1 d . . . . .
C7 C 0.2345(3) 0.0737(4) 0.6783(4) 0.0584(17) Uani 1 1 d . . . . .
H7 H 0.2819 0.0862 0.6719 0.070 Uiso 1 1 calc R U . . .
C1 C 0.1680(3) -0.0914(3) 0.5637(3) 0.0503(14) Uani 1 1 d . . . . .
C4 C 0.3262(4) -0.0926(4) 0.5696(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.3792 -0.0942 0.5723 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2240(3) -0.0380(3) 0.6061(3) 0.0491(14) Uani 1 1 d . . . . .
C12 C -0.1372(3) 0.1605(4) 0.7078(4) 0.0585(17) Uani 1 1 d . . . . .
C8 C 0.2140(3) 0.1236(3) 0.7244(3) 0.0525(15) Uani 1 1 d . . . . .
C19 C 0.2306(4) -0.0424(6) 0.9035(5) 0.091(3) Uani 1 1 d . . . . .
H19A H 0.2237 -0.0289 0.8584 0.137 Uiso 1 1 calc R U . . .
H19B H 0.2283 0.0060 0.9275 0.137 Uiso 1 1 calc R U . . .
H19C H 0.2814 -0.0682 0.9242 0.137 Uiso 1 1 calc R U . . .
C16 C 0.1636(3) -0.1006(3) 0.9044(3) 0.0499(14) Uani 1 1 d . . . . .
C2 C 0.1940(4) -0.1435(4) 0.5242(4) 0.0675(18) Uani 1 1 d . . . . .
H2 H 0.1578 -0.1794 0.4959 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2696(3) 0.1826(4) 0.7578(4) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.3151 0.1897 0.7468 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2594(4) 0.2291(4) 0.8049(5) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.2964 0.2694 0.8249 0.096 Uiso 1 1 calc R U . . .
C5 C 0.3036(4) -0.0403(4) 0.6093(4) 0.0648(19) Uani 1 1 d . . . . .
H5 H 0.3412 -0.0062 0.6385 0.078 Uiso 1 1 calc R U . . .
C18 C 0.1681(4) -0.1773(4) 0.8661(4) 0.0694(19) Uani 1 1 d . . . . .
H18A H 0.1624 -0.1634 0.8213 0.104 Uiso 1 1 calc R U . . .
H18B H 0.2187 -0.2033 0.8873 0.104 Uiso 1 1 calc R U . . .
H18C H 0.1260 -0.2136 0.8657 0.104 Uiso 1 1 calc R U . . .
C13 C -0.1923(4) 0.2172(4) 0.6752(4) 0.069(2) Uani 1 1 d . . . . .
H13 H -0.1861 0.2475 0.6407 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2711(4) -0.1430(4) 0.5259(4) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.2862 -0.1765 0.4976 0.090 Uiso 1 1 calc R U . . .
O9 O 0.0391(3) -0.2431(3) 0.6544(3) 0.0842(16) Uani 1 1 d D . . . .
C17 C 0.1727(4) -0.1232(5) 0.9753(4) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.1700 -0.0752 0.9996 0.119 Uiso 1 1 calc R U . . .
H17B H 0.1306 -0.1596 0.9748 0.119 Uiso 1 1 calc R U . . .
H17C H 0.2233 -0.1492 0.9964 0.119 Uiso 1 1 calc R U . . .
C14 C -0.0461(5) 0.2006(5) 0.6533(5) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.0008 0.1812 0.6461 0.129 Uiso 1 1 calc R U . . .
H14B H -0.0883 0.2078 0.6112 0.129 Uiso 1 1 calc R U . . .
H14C H -0.0345 0.2514 0.6764 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0300(4) -0.2747(4) 0.6010(5) 0.067(2) Uani 1 1 d . . . . .
C21 C 0.0053(4) -0.3633(5) 0.5883(5) 0.091(3) Uani 1 1 d . . . . .
C24 C 0.0693(6) -0.4087(5) 0.5724(6) 0.119(4) Uani 1 1 d . . . . .
H24A H 0.1198 -0.4004 0.6073 0.178 Uiso 1 1 calc R U . . .
H24B H 0.0569 -0.4655 0.5686 0.178 Uiso 1 1 calc R U . . .
H24C H 0.0721 -0.3893 0.5311 0.178 Uiso 1 1 calc R U . . .
C22 C -0.0778(7) -0.3682(6) 0.5404(7) 0.164(6) Uani 1 1 d . . . . .
H22A H -0.1122 -0.3367 0.5566 0.245 Uiso 1 1 calc R U . . .
H22B H -0.0798 -0.3474 0.4980 0.245 Uiso 1 1 calc R U . . .
H22C H -0.0951 -0.4236 0.5355 0.245 Uiso 1 1 calc R U . . .
C23 C 0.0030(6) -0.4017(6) 0.6561(6) 0.126(4) Uani 1 1 d . . . . .
H23A H 0.0556 -0.4002 0.6893 0.190 Uiso 1 1 calc R U . . .
H23B H -0.0329 -0.3710 0.6712 0.190 Uiso 1 1 calc R U . . .
H23C H -0.0150 -0.4568 0.6485 0.190 Uiso 1 1 calc R U . . .
N2 N 0.1469(11) 0.3900(12) 0.7028(10) 0.131(7) Uani 0.5 1 d . U P A -1
C25 C 0.0871(14) 0.3945(15) 0.7124(15) 0.134(8) Uani 0.5 1 d . U P A -1
C26 C 0.0211(13) 0.3996(14) 0.7304(15) 0.137(8) Uani 0.5 1 d . U P A -1
H26A H 0.0300 0.3690 0.7703 0.205 Uiso 0.5 1 calc R U P A -1
H26B H -0.0242 0.3780 0.6954 0.205 Uiso 0.5 1 calc R U P A -1
H26C H 0.0114 0.4552 0.7380 0.205 Uiso 0.5 1 calc R U P A -1
O4 O 0.1118(2) -0.1016(2) 0.7042(2) 0.0500(10) Uani 1 1 d D . . . .
O5 O 0.0401(2) 0.0801(3) 0.5572(3) 0.0613(12) Uani 1 1 d D . . . .
O8 O 0.0408(4) -0.2390(3) 0.5524(3) 0.0909(17) Uani 1 1 d D . . . .
H1O4 H 0.1073(17) -0.153(2) 0.690(5) 0.136 Uiso 1 1 d D U . . .
H2O4 H 0.100(5) -0.089(4) 0.741(3) 0.136 Uiso 1 1 d D U . . .
H1O5 H 0.070(5) 0.074(7) 0.532(4) 0.136 Uiso 1 1 d D U . . .
H2O5 H -0.010(3) 0.076(6) 0.527(4) 0.136 Uiso 1 1 d D U . . .
H1O8 H 0.052(6) -0.1863(19) 0.560(5) 0.136 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.014(4) 2_556 ?
Ni1 O6 2.014(4) . ?
Ni1 O2 2.030(3) 2_556 ?
Ni1 O2 2.030(3) . ?
Ni1 O1 2.110(4) 2_556 ?
Ni1 O1 2.110(4) . ?
Ni2 N1 2.031(4) . ?
Ni2 O7 2.045(3) 2_556 ?
Ni2 O3 2.048(4) . ?
Ni2 O2 2.050(4) . ?
Ni2 O4 2.088(4) . ?
Ni2 O5 2.129(5) . ?
O2 C11 1.309(6) . ?
O3 C1 1.334(6) . ?
N1 C7 1.282(8) . ?
N1 C6 1.414(8) . ?
O7 C15 1.241(6) . ?
O7 Ni2 2.045(3) 2_556 ?
O6 C15 1.275(7) . ?
C15 C16 1.534(7) . ?
O1 C12 1.387(6) . ?
O1 C14 1.423(8) . ?
C11 C12 1.412(9) 2_556 ?
C11 C8 1.431(7) . ?
C7 C8 1.431(9) . ?
C7 H7 0.9300 . ?
C1 C2 1.398(9) . ?
C1 C6 1.403(9) . ?
C4 C5 1.371(10) . ?
C4 C3 1.376(10) . ?
C4 H4 0.9300 . ?
C6 C5 1.402(7) . ?
C12 C13 1.361(8) . ?
C12 C11 1.412(9) 2_556 ?
C8 C9 1.398(8) . ?
C19 C16 1.540(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 C17 1.521(10) . ?
C16 C18 1.528(9) . ?
C2 C3 1.367(9) . ?
C2 H2 0.9300 . ?
C9 C10 1.333(10) . ?
C9 H9 0.9300 . ?
C10 C13 1.423(9) 2_556 ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 C10 1.423(9) 2_556 ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
O9 C20 1.217(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 O8 1.271(10) . ?
C20 C21 1.526(10) . ?
C21 C22 1.483(13) . ?
C21 C24 1.505(11) . ?
C21 C23 1.602(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N2 C25 1.16(2) . ?
C25 C26 1.37(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O4 H1O4 0.900(10) . ?
O4 H2O4 0.908(10) . ?
O5 H1O5 0.90(2) . ?
O5 H2O5 0.90(2) . ?
O8 H1O8 0.90(2) . ?

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
O6 Ni1 O6 90.0(3) 2_556 . ?
O6 Ni1 O2 88.57(16) 2_556 2_556 ?
O6 Ni1 O2 101.38(16) . 2_556 ?
O6 Ni1 O2 101.38(16) 2_556 . ?
O6 Ni1 O2 88.58(16) . . ?
O2 Ni1 O2 166.0(2) 2_556 . ?
O6 Ni1 O1 177.37(19) 2_556 2_556 ?
O6 Ni1 O1 92.53(19) . 2_556 ?
O2 Ni1 O1 91.52(16) 2_556 2_556 ?
O2 Ni1 O1 78.08(15) . 2_556 ?
O6 Ni1 O1 92.53(19) 2_556 . ?
O6 Ni1 O1 177.37(19) . . ?
O2 Ni1 O1 78.08(15) 2_556 . ?
O2 Ni1 O1 91.52(16) . . ?
O1 Ni1 O1 84.9(3) 2_556 . ?
N1 Ni2 O7 169.8(2) . 2_556 ?
N1 Ni2 O3 82.35(18) . . ?
O7 Ni2 O3 88.81(16) 2_556 . ?
N1 Ni2 O2 89.75(17) . . ?
O7 Ni2 O2 99.49(15) 2_556 . ?
O3 Ni2 O2 170.59(15) . . ?
N1 Ni2 O4 91.90(18) . . ?
O7 Ni2 O4 93.30(16) 2_556 . ?
O3 Ni2 O4 90.59(17) . . ?
O2 Ni2 O4 84.55(16) . . ?
N1 Ni2 O5 90.69(18) . . ?
O7 Ni2 O5 84.37(16) 2_556 . ?
O3 Ni2 O5 91.28(19) . . ?
O2 Ni2 O5 93.93(19) . . ?
O4 Ni2 O5 176.98(14) . . ?
C11 O2 Ni1 115.3(3) . . ?
C11 O2 Ni2 126.8(3) . . ?
Ni1 O2 Ni2 117.06(16) . . ?
C1 O3 Ni2 111.1(4) . . ?
C7 N1 C6 123.3(5) . . ?
C7 N1 Ni2 125.6(4) . . ?
C6 N1 Ni2 110.7(3) . . ?
C15 O7 Ni2 131.4(4) . 2_556 ?
C15 O6 Ni1 133.2(3) . . ?
O7 C15 O6 124.1(5) . . ?
O7 C15 C16 119.1(6) . . ?
O6 C15 C16 116.7(5) . . ?
C12 O1 C14 118.2(5) . . ?
C12 O1 Ni1 113.2(4) . . ?
C14 O1 Ni1 126.6(4) . . ?
O2 C11 C12 119.6(4) . 2_556 ?
O2 C11 C8 124.9(5) . . ?
C12 C11 C8 115.6(5) 2_556 . ?
N1 C7 C8 127.3(5) . . ?
N1 C7 H7 116.4 . . ?
C8 C7 H7 116.4 . . ?
O3 C1 C2 122.2(6) . . ?
O3 C1 C6 119.9(5) . . ?
C2 C1 C6 117.9(5) . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 N1 124.5(6) . . ?
C1 C6 N1 115.8(4) . . ?
C13 C12 O1 123.2(6) . . ?
C13 C12 C11 123.6(5) . 2_556 ?
O1 C12 C11 113.2(5) . 2_556 ?
C9 C8 C7 116.5(5) . . ?
C9 C8 C11 120.0(5) . . ?
C7 C8 C11 123.4(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C16 C18 109.1(5) . . ?
C17 C16 C15 111.4(5) . . ?
C18 C16 C15 109.3(5) . . ?
C17 C16 C19 110.8(6) . . ?
C18 C16 C19 108.8(6) . . ?
C15 C16 C19 107.3(5) . . ?
C3 C2 C1 121.8(7) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C10 C9 C8 121.9(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C13 120.3(6) . 2_556 ?
C9 C10 H10 119.9 . . ?
C13 C10 H10 119.9 2_556 . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 C10 118.3(7) . 2_556 ?
C12 C13 H13 120.8 . . ?
C10 C13 H13 120.8 2_556 . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C20 O8 124.4(7) . . ?
O9 C20 C21 121.0(8) . . ?
O8 C20 C21 114.6(8) . . ?
C22 C21 C24 118.2(10) . . ?
C22 C21 C20 109.4(8) . . ?
C24 C21 C20 108.9(6) . . ?
C22 C21 C23 105.6(8) . . ?
C24 C21 C23 105.9(8) . . ?
C20 C21 C23 108.3(8) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C25 C26 174(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Ni2 O4 H1O4 117(6) . . ?
Ni2 O4 H2O4 114(5) . . ?
H1O4 O4 H2O4 119(8) . . ?
Ni2 O5 H1O5 105(7) . . ?
Ni2 O5 H2O5 117(7) . . ?
H1O5 O5 H2O5 102(9) . . ?
C20 O8 H1O8 114(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O7 C15 O6 18.8(9) 2_556 . . . ?
Ni2 O7 C15 C16 -163.8(4) 2_556 . . . ?
Ni1 O6 C15 O7 22.4(9) . . . . ?
Ni1 O6 C15 C16 -155.0(4) . . . . ?
Ni1 O2 C11 C12 -9.2(7) . . . 2_556 ?
Ni2 O2 C11 C12 -178.5(4) . . . 2_556 ?
Ni1 O2 C11 C8 169.9(5) . . . . ?
Ni2 O2 C11 C8 0.7(8) . . . . ?
C6 N1 C7 C8 -172.8(6) . . . . ?
Ni2 N1 C7 C8 15.5(10) . . . . ?
Ni2 O3 C1 C2 176.9(5) . . . . ?
Ni2 O3 C1 C6 -2.2(7) . . . . ?
O3 C1 C6 C5 176.8(6) . . . . ?
C2 C1 C6 C5 -2.3(9) . . . . ?
O3 C1 C6 N1 -1.0(8) . . . . ?
C2 C1 C6 N1 179.8(6) . . . . ?
C7 N1 C6 C5 13.2(10) . . . . ?
Ni2 N1 C6 C5 -174.0(5) . . . . ?
C7 N1 C6 C1 -169.1(6) . . . . ?
Ni2 N1 C6 C1 3.7(7) . . . . ?
C14 O1 C12 C13 17.4(11) . . . . ?
Ni1 O1 C12 C13 -177.7(6) . . . . ?
C14 O1 C12 C11 -162.6(7) . . . 2_556 ?
Ni1 O1 C12 C11 2.3(7) . . . 2_556 ?
N1 C7 C8 C9 176.2(7) . . . . ?
N1 C7 C8 C11 -1.2(11) . . . . ?
O2 C11 C8 C9 175.1(6) . . . . ?
C12 C11 C8 C9 -5.7(9) 2_556 . . . ?
O2 C11 C8 C7 -7.6(10) . . . . ?
C12 C11 C8 C7 171.6(6) 2_556 . . . ?
O7 C15 C16 C17 3.6(8) . . . . ?
O6 C15 C16 C17 -178.8(6) . . . . ?
O7 C15 C16 C18 124.3(6) . . . . ?
O6 C15 C16 C18 -58.2(7) . . . . ?
O7 C15 C16 C19 -117.9(7) . . . . ?
O6 C15 C16 C19 59.7(7) . . . . ?
O3 C1 C2 C3 -179.3(6) . . . . ?
C6 C1 C2 C3 -0.2(10) . . . . ?
C7 C8 C9 C10 -175.5(7) . . . . ?
C11 C8 C9 C10 1.9(11) . . . . ?
C8 C9 C10 C13 2.8(13) . . . 2_556 ?
C3 C4 C5 C6 0.5(11) . . . . ?
C1 C6 C5 C4 2.2(10) . . . . ?
N1 C6 C5 C4 179.8(6) . . . . ?
O1 C12 C13 C10 179.2(7) . . . 2_556 ?
C11 C12 C13 C10 -0.9(12) 2_556 . . 2_556 ?
C1 C2 C3 C4 2.9(12) . . . . ?
C5 C4 C3 C2 -3.0(12) . . . . ?
O9 C20 C21 C22 109.9(11) . . . . ?
O8 C20 C21 C22 -71.1(10) . . . . ?
O9 C20 C21 C24 -119.5(9) . . . . ?
O8 C20 C21 C24 59.5(11) . . . . ?
O9 C20 C21 C23 -4.8(10) . . . . ?
O8 C20 C21 C23 174.2(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H1O4 O9 0.898(10) 1.900(10) 2.707(7) 149(3) .
O4 H2O4 O6 0.907(10) 1.922(14) 2.816(6) 168(6) .
O5 H2O5 O3 0.90(2) 1.98(4) 2.840(6) 159(8) 5_556
O8 H1O8 O3 0.90(2) 1.72(4) 2.581(7) 161(10) .

_refine_diff_density_max         1.166
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       'Magnetic properties'
