# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1045153'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H47 K2 N18 Ni2 O12'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'light brown'

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1299.69

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

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

_cell_length_a                   12.536(3)
_cell_length_b                   28.635(6)
_cell_length_c                   15.794(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                90.00
_cell_volume                     5667(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57546
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.99
_reflns_number_total             11146
_reflns_number_gt                7857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT  (Bruker, 2004)'
_computing_cell_refinement       'SAINT  (Bruker, 2004)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1393P)²+17.7053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11146
_refine_ls_number_parameters     770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.04095(5) 0.12806(2) 0.80692(4) 0.0192(2) Uani 1 1 d . . .
Ni2 Ni 0.02467(5) 0.36713(2) 0.79161(4) 0.0217(2) Uani 1 1 d . . .
K1 K 0.12471(13) 0.23032(10) 1.13539(13) 0.0840(8) Uani 1 1 d . . .
K2 K 0.33593(10) 0.23459(5) 0.59893(8) 0.0304(3) Uani 1 1 d . . .
C1 C -0.2076(4) 0.0523(2) 0.8533(3) 0.0273(12) Uani 1 1 d . . .
H1 H -0.1524 0.0353 0.8789 0.033 Uiso 1 1 calc R . .
C2 C -0.3115(5) 0.0361(2) 0.8574(4) 0.0336(14) Uani 1 1 d . . .
H2 H -0.3240 0.0081 0.8851 0.040 Uiso 1 1 calc R . .
C3 C -0.3709(5) 0.0991(2) 0.7822(4) 0.0352(14) Uani 1 1 d . . .
H3 H -0.4266 0.1162 0.7575 0.042 Uiso 1 1 calc R . .
C4 C -0.2669(4) 0.1156(2) 0.7757(3) 0.0270(12) Uani 1 1 d . . .
C5 C -0.2404(4) 0.1592(2) 0.7271(3) 0.0247(12) Uani 1 1 d . . .
C6 C -0.1027(4) 0.20657(19) 0.6756(3) 0.0217(11) Uani 1 1 d . . .
C7 C -0.0417(4) 0.20088(19) 0.6034(3) 0.0250(12) Uani 1 1 d . . .
H7 H -0.0309 0.1712 0.5811 0.030 Uiso 1 1 calc R . .
C8 C 0.0030(4) 0.2397(2) 0.5650(3) 0.0269(12) Uani 1 1 d . . .
H8 H 0.0432 0.2358 0.5169 0.032 Uiso 1 1 calc R . .
C9 C -0.0118(5) 0.28458(19) 0.5977(3) 0.0265(12) Uani 1 1 d . . .
H9 H 0.0195 0.3103 0.5723 0.032 Uiso 1 1 calc R . .
C10 C -0.0740(4) 0.29037(19) 0.6687(3) 0.0240(11) Uani 1 1 d . . .
C11 C -0.1207(4) 0.25154(19) 0.7056(3) 0.0228(11) Uani 1 1 d . . .
H11 H -0.1649 0.2557 0.7513 0.027 Uiso 1 1 calc R . .
C12 C -0.1781(6) 0.3550(3) 0.7001(5) 0.050(2) Uani 1 1 d . . .
C13 C -0.1874(5) 0.4006(2) 0.7485(4) 0.0325(14) Uani 1 1 d . . .
C14 C -0.2827(5) 0.4243(2) 0.7532(4) 0.0394(16) Uani 1 1 d . . .
H14 H -0.3431 0.4120 0.7258 0.047 Uiso 1 1 calc R . .
C15 C -0.2020(5) 0.4807(2) 0.8326(4) 0.0382(15) Uani 1 1 d . . .
H15 H -0.2039 0.5090 0.8613 0.046 Uiso 1 1 calc R . .
C16 C -0.1065(5) 0.4570(2) 0.8292(4) 0.0343(14) Uani 1 1 d . . .
H16 H -0.0459 0.4697 0.8554 0.041 Uiso 1 1 calc R . .
C17 C 0.0756(5) 0.0480(2) 0.9050(4) 0.0291(12) Uani 1 1 d . . .
H17 H 0.0808 0.0324 0.8536 0.035 Uiso 1 1 calc R . .
C18 C 0.1188(6) 0.0279(2) 0.9778(4) 0.0447(17) Uani 1 1 d . . .
H18 H 0.1514 -0.0012 0.9743 0.054 Uiso 1 1 calc R . .
C19 C 0.0671(7) 0.0906(2) 1.0541(4) 0.0473(19) Uani 1 1 d . . .
H19 H 0.0634 0.1064 1.1054 0.057 Uiso 1 1 calc R . .
C20 C 0.0233(5) 0.11073(19) 0.9826(3) 0.0259(12) Uani 1 1 d . . .
C21 C -0.0308(4) 0.15815(19) 0.9847(3) 0.0229(11) Uani 1 1 d . . .
C22 C -0.1294(4) 0.21351(19) 0.9093(3) 0.0221(11) Uani 1 1 d . . .
C23 C -0.2400(4) 0.2193(2) 0.9006(3) 0.0261(12) Uani 1 1 d . . .
H23 H -0.2849 0.1934 0.9002 0.031 Uiso 1 1 calc R . .
C24 C -0.2820(4) 0.2638(2) 0.8926(3) 0.0272(12) Uani 1 1 d . . .
H24 H -0.3555 0.2674 0.8872 0.033 Uiso 1 1 calc R . .
C25 C -0.2172(4) 0.3030(2) 0.8925(3) 0.0267(12) Uani 1 1 d . . .
H25 H -0.2471 0.3326 0.8859 0.032 Uiso 1 1 calc R . .
C26 C -0.1068(4) 0.29789(19) 0.9024(3) 0.0217(11) Uani 1 1 d . . .
C27 C -0.0640(4) 0.25342(18) 0.9111(3) 0.0214(11) Uani 1 1 d . . .
H27 H 0.0094 0.2499 0.9183 0.026 Uiso 1 1 calc R . .
C28 C 0.0139(4) 0.3451(2) 0.9725(3) 0.0257(12) Uani 1 1 d . . .
C29 C 0.0997(4) 0.38150(19) 0.9664(3) 0.0241(11) Uani 1 1 d . . .
C30 C 0.1658(5) 0.3925(2) 1.0358(4) 0.0289(12) Uani 1 1 d . . .
H30 H 0.1535 0.3783 1.0876 0.035 Uiso 1 1 calc R . .
C31 C 0.2621(6) 0.4406(3) 0.9545(4) 0.0467(18) Uani 1 1 d . . .
H31 H 0.3182 0.4615 0.9481 0.056 Uiso 1 1 calc R . .
C32 C 0.1985(5) 0.4296(2) 0.8838(4) 0.0372(15) Uani 1 1 d . . .
H32 H 0.2137 0.4427 0.8315 0.045 Uiso 1 1 calc R . .
C33 C -0.0335(4) 0.04812(19) 0.6729(4) 0.0269(12) Uani 1 1 d . . .
H33 H -0.0919 0.0348 0.6988 0.032 Uiso 1 1 calc R . .
C34 C 0.0029(5) 0.0289(2) 0.5992(4) 0.0308(13) Uani 1 1 d . . .
H34 H -0.0318 0.0028 0.5767 0.037 Uiso 1 1 calc R . .
C35 C 0.1322(5) 0.0838(2) 0.5953(4) 0.0288(12) Uani 1 1 d . . .
H35 H 0.1902 0.0973 0.5692 0.035 Uiso 1 1 calc R . .
C36 C 0.0972(4) 0.10310(18) 0.6697(3) 0.0210(11) Uani 1 1 d . . .
C37 C 0.1503(4) 0.14472(18) 0.7105(3) 0.0198(10) Uani 1 1 d . . .
C38 C 0.1496(4) 0.19772(18) 0.8222(3) 0.0188(10) Uani 1 1 d . . .
C39 C 0.1978(4) 0.19573(18) 0.9028(3) 0.0213(11) Uani 1 1 d . . .
H39 H 0.2044 0.1672 0.9307 0.026 Uiso 1 1 calc R . .
C40 C 0.2361(4) 0.2366(2) 0.9419(3) 0.0241(11) Uani 1 1 d . . .
C41 C 0.2235(4) 0.27967(19) 0.9010(3) 0.0226(11) Uani 1 1 d . . .
H41 H 0.2477 0.3069 0.9272 0.027 Uiso 1 1 calc R . .
C42 C 0.1743(4) 0.28160(18) 0.8206(3) 0.0203(10) Uani 1 1 d . . .
C43 C 0.1404(4) 0.24073(18) 0.7816(3) 0.0213(11) Uani 1 1 d . . .
H43 H 0.1107 0.2420 0.7271 0.026 Uiso 1 1 calc R . .
C44 C 0.2179(4) 0.33342(19) 0.7141(4) 0.0259(12) Uani 1 1 d . . .
C45 C 0.1882(5) 0.3765(2) 0.6652(4) 0.0293(13) Uani 1 1 d . . .
C46 C 0.2441(6) 0.3907(2) 0.5953(4) 0.0430(16) Uani 1 1 d . . .
H46 H 0.3024 0.3731 0.5788 0.052 Uiso 1 1 calc R . .
C47 C 0.1329(7) 0.4519(3) 0.5772(5) 0.054(2) Uani 1 1 d . . .
H47 H 0.1109 0.4785 0.5476 0.065 Uiso 1 1 calc R . .
C48 C 0.0766(6) 0.4385(2) 0.6463(4) 0.0424(16) Uani 1 1 d . . .
H48 H 0.0183 0.4563 0.6620 0.051 Uiso 1 1 calc R . .
N1 N -0.1858(3) 0.09207(16) 0.8130(3) 0.0234(10) Uani 1 1 d . . .
N2 N -0.3937(4) 0.0591(2) 0.8232(4) 0.0405(13) Uani 1 1 d . . .
N3 N -0.1371(3) 0.16642(15) 0.7215(3) 0.0206(9) Uani 1 1 d . . .
N4 N -0.0993(4) 0.41605(16) 0.7889(3) 0.0262(10) Uani 1 1 d . . .
N5 N -0.2912(4) 0.46455(19) 0.7963(3) 0.0400(13) Uani 1 1 d . . .
N6 N -0.0848(4) 0.33512(16) 0.7077(3) 0.0259(10) Uani 1 1 d . . .
N7 N 0.0269(3) 0.08916(15) 0.9075(3) 0.0226(9) Uani 1 1 d . . .
N8 N 0.1150(7) 0.0490(2) 1.0527(4) 0.069(2) Uani 1 1 d . . .
N9 N -0.0809(3) 0.16849(15) 0.9118(3) 0.0212(9) Uani 1 1 d . . .
N10 N 0.1157(4) 0.40031(15) 0.8900(3) 0.0252(10) Uani 1 1 d . . .
N11 N 0.2464(4) 0.42283(19) 1.0303(3) 0.0384(13) Uani 1 1 d . . .
N12 N -0.0351(3) 0.33625(15) 0.8999(3) 0.0210(9) Uani 1 1 d . . .
N13 N 0.0130(3) 0.08544(15) 0.7079(3) 0.0213(9) Uani 1 1 d . . .
N14 N 0.0857(4) 0.04622(18) 0.5592(3) 0.0333(11) Uani 1 1 d . . .
N15 N 0.1063(3) 0.15738(15) 0.7812(3) 0.0203(9) Uani 1 1 d . . .
N16 N 0.1027(4) 0.40073(17) 0.6916(3) 0.0285(10) Uani 1 1 d . . .
N17 N 0.2174(5) 0.4287(2) 0.5505(4) 0.0534(16) Uani 1 1 d . . .
N18 N 0.1556(3) 0.32447(16) 0.7771(3) 0.0225(9) Uani 1 1 d . . .
O1 O -0.3163(3) 0.18225(15) 0.6951(3) 0.0311(9) Uani 1 1 d . . .
O2 O -0.2575(6) 0.3424(3) 0.6563(6) 0.122(4) Uani 1 1 d . . .
O3 O -0.0253(3) 0.18102(14) 1.0520(2) 0.0276(9) Uani 1 1 d . . .
O4 O -0.0019(4) 0.32669(16) 1.0438(3) 0.0389(11) Uani 1 1 d . . .
O5 O 0.2303(3) 0.16224(13) 0.6743(2) 0.0259(8) Uani 1 1 d . . .
O6 O 0.2976(3) 0.31044(15) 0.6908(3) 0.0365(10) Uani 1 1 d . . .
C1M C -0.0522(5) 0.2863(3) 1.3039(4) 0.0383(15) Uani 1 1 d . . .
H1M1 H -0.0941 0.2602 1.3221 0.046 Uiso 1 1 calc R . .
H1M2 H -0.0970 0.3133 1.2981 0.046 Uiso 1 1 calc R . .
H1M3 H 0.0038 0.2923 1.3451 0.046 Uiso 1 1 calc R . .
C2M C -0.1096(10) 0.4667(4) 1.0324(6) 0.085(3) Uani 1 1 d . . .
H2M1 H -0.1848 0.4682 1.0198 0.103 Uiso 1 1 calc R . .
H2M2 H -0.0814 0.4380 1.0111 0.103 Uiso 1 1 calc R . .
H2M3 H -0.0747 0.4926 1.0061 0.103 Uiso 1 1 calc R . .
C3M C 0.4777(8) 0.3578(4) 0.8236(6) 0.075(3) Uani 1 1 d . . .
H3M1 H 0.4511 0.3289 0.8457 0.090 Uiso 1 1 calc R . .
H3M2 H 0.4294 0.3826 0.8366 0.090 Uiso 1 1 calc R . .
H3M3 H 0.5466 0.3643 0.8489 0.090 Uiso 1 1 calc R . .
O1M O -0.0086(6) 0.2761(3) 1.2274(4) 0.091(2) Uani 1 1 d . . .
O2M O -0.0916(6) 0.4688(2) 1.1213(4) 0.083(2) Uani 1 1 d . . .
O3M O 0.4863(8) 0.3542(5) 0.7378(5) 0.179(6) Uani 1 1 d . . .
O1W O -0.0790(4) 0.38256(18) 1.1655(3) 0.0462(12) Uani 1 1 d . . .
O2W O 0.2331(8) 0.5174(3) 0.7475(5) 0.111(3) Uani 1 1 d . . .
O3W O 0.1305(16) 0.5877(6) 0.5063(15) 0.367(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N15 2.077(4) . ?
Ni1 N9 2.092(4) . ?
Ni1 N1 2.093(4) . ?
Ni1 N3 2.096(4) . ?
Ni1 N7 2.102(4) . ?
Ni1 N13 2.109(4) . ?
Ni2 N18 2.063(4) . ?
Ni2 N12 2.083(4) . ?
Ni2 N4 2.091(5) . ?
Ni2 N6 2.094(5) . ?
Ni2 N16 2.112(5) . ?
Ni2 N10 2.128(5) . ?
K1 O2 2.569(8) 4_666 ?
K1 O1M 2.599(6) . ?
K1 O3 2.671(4) . ?
K1 O1 2.769(5) 4_666 ?
K1 C11 3.391(5) 4_666 ?
K1 C40 3.398(6) . ?
K1 O3M 3.412(15) 4_566 ?
K1 K2 3.786(2) 4_566 ?
K2 O6 2.663(4) . ?
K2 O5 2.747(4) . ?
K2 O1M 2.792(7) 4_665 ?
K2 O4 2.839(4) 4_665 ?
K2 O3 3.079(4) 4_665 ?
K2 C27 3.269(5) 4_665 ?
K2 C26 3.336(5) 4_665 ?
K2 C22 3.382(5) 4_665 ?
K2 C25 3.480(6) 4_665 ?
K2 C23 3.508(5) 4_665 ?
K2 K1 3.786(2) 4_665 ?
C1 N1 1.335(7) . ?
C1 C2 1.385(8) . ?
C2 N2 1.325(8) . ?
C3 N2 1.350(9) . ?
C3 C4 1.393(8) . ?
C4 N1 1.343(7) . ?
C4 C5 1.508(8) . ?
C5 O1 1.252(7) . ?
C5 N3 1.317(7) . ?
C6 C11 1.393(7) . ?
C6 C7 1.399(8) . ?
C6 N3 1.432(7) . ?
C7 C8 1.392(8) . ?
C8 C9 1.398(8) . ?
C9 C10 1.392(8) . ?
C10 C11 1.392(8) . ?
C10 N6 1.430(7) . ?
C11 K1 3.391(5) 4_565 ?
C12 O2 1.250(8) . ?
C12 N6 1.303(8) . ?
C12 C13 1.519(8) . ?
C13 N4 1.336(7) . ?
C13 C14 1.378(8) . ?
C14 N5 1.344(8) . ?
C15 N5 1.326(8) . ?
C15 C16 1.378(9) . ?
C16 N4 1.337(7) . ?
C17 N7 1.330(7) . ?
C17 C18 1.382(8) . ?
C18 N8 1.331(9) . ?
C19 N8 1.335(9) . ?
C19 C20 1.370(8) . ?
C20 N7 1.339(7) . ?
C20 C21 1.519(8) . ?
C21 O3 1.249(6) . ?
C21 N9 1.330(7) . ?
C22 C23 1.399(7) . ?
C22 C27 1.406(7) . ?
C22 N9 1.425(7) . ?
C22 K2 3.382(5) 4_566 ?
C23 C24 1.383(8) . ?
C23 K2 3.508(5) 4_566 ?
C24 C25 1.387(8) . ?
C25 C26 1.396(7) . ?
C25 K2 3.480(6) 4_566 ?
C26 C27 1.387(7) . ?
C26 N12 1.421(7) . ?
C26 K2 3.336(5) 4_566 ?
C27 K2 3.269(5) 4_566 ?
C28 O4 1.263(7) . ?
C28 N12 1.311(7) . ?
C28 C29 1.504(8) . ?
C29 N10 1.341(7) . ?
C29 C30 1.393(8) . ?
C30 N11 1.336(8) . ?
C31 N11 1.321(8) . ?
C31 C32 1.391(9) . ?
C32 N10 1.340(8) . ?
C33 N13 1.330(7) . ?
C33 C34 1.376(8) . ?
C34 N14 1.327(8) . ?
C35 N14 1.344(7) . ?
C35 C36 1.380(8) . ?
C36 N13 1.330(7) . ?
C36 C37 1.502(7) . ?
C37 O5 1.271(6) . ?
C37 N15 1.310(7) . ?
C38 C43 1.392(7) . ?
C38 C39 1.396(7) . ?
C38 N15 1.425(6) . ?
C39 C40 1.402(7) . ?
C40 C41 1.399(8) . ?
C41 C42 1.398(7) . ?
C42 C43 1.384(7) . ?
C42 N18 1.424(7) . ?
C44 O6 1.260(7) . ?
C44 N18 1.306(7) . ?
C44 C45 1.497(8) . ?
C45 N16 1.351(8) . ?
C45 C46 1.385(9) . ?
C46 N17 1.336(9) . ?
C47 N17 1.328(10) . ?
C47 C48 1.370(10) . ?
C48 N16 1.333(8) . ?
O1 K1 2.769(5) 4_565 ?
O2 K1 2.569(8) 4_565 ?
O3 K2 3.079(4) 4_566 ?
O4 K2 2.839(4) 4_566 ?
C1M O1M 1.371(8) . ?
C2M O2M 1.418(11) . ?
C3M O3M 1.365(12) . ?
O1M K2 2.792(7) 4_566 ?
O3M K1 3.412(15) 4_665 ?

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
N15 Ni1 N9 99.44(17) . . ?
N15 Ni1 N1 169.96(17) . . ?
N9 Ni1 N1 90.53(17) . . ?
N15 Ni1 N3 99.27(17) . . ?
N9 Ni1 N3 94.24(17) . . ?
N1 Ni1 N3 78.64(18) . . ?
N15 Ni1 N7 91.03(17) . . ?
N9 Ni1 N7 78.20(17) . . ?
N1 Ni1 N7 92.20(17) . . ?
N3 Ni1 N7 168.15(17) . . ?
N15 Ni1 N13 77.59(17) . . ?
N9 Ni1 N13 174.42(17) . . ?
N1 Ni1 N13 92.58(17) . . ?
N3 Ni1 N13 90.92(16) . . ?
N7 Ni1 N13 97.04(17) . . ?
N18 Ni2 N12 98.32(17) . . ?
N18 Ni2 N4 170.66(18) . . ?
N12 Ni2 N4 91.02(17) . . ?
N18 Ni2 N6 100.40(18) . . ?
N12 Ni2 N6 95.17(18) . . ?
N4 Ni2 N6 78.82(18) . . ?
N18 Ni2 N16 78.50(18) . . ?
N12 Ni2 N16 172.58(18) . . ?
N4 Ni2 N16 92.20(18) . . ?
N6 Ni2 N16 92.01(19) . . ?
N18 Ni2 N10 86.15(18) . . ?
N12 Ni2 N10 77.71(17) . . ?
N4 Ni2 N10 95.71(18) . . ?
N6 Ni2 N10 171.04(19) . . ?
N16 Ni2 N10 95.31(18) . . ?
O2 K1 O1M 135.5(3) 4_666 . ?
O2 K1 O3 91.70(17) 4_666 . ?
O1M K1 O3 95.0(2) . . ?
O2 K1 O1 122.80(16) 4_666 4_666 ?
O1M K1 O1 61.5(2) . 4_666 ?
O3 K1 O1 145.50(15) . 4_666 ?
O2 K1 C11 63.21(15) 4_666 4_666 ?
O1M K1 C11 110.71(19) . 4_666 ?
O3 K1 C11 152.45(15) . 4_666 ?
O1 K1 C11 60.64(13) 4_666 4_666 ?
O2 K1 C40 84.8(2) 4_666 . ?
O1M K1 C40 139.6(2) . . ?
O3 K1 C40 83.41(13) . . ?
O1 K1 C40 98.42(15) 4_666 . ?
C11 K1 C40 83.13(13) 4_666 . ?
O2 K1 O3M 70.2(2) 4_666 4_566 ?
O1M K1 O3M 75.5(3) . 4_566 ?
O3 K1 O3M 59.89(19) . 4_566 ?
O1 K1 O3M 127.9(2) 4_666 4_566 ?
C11 K1 O3M 116.09(18) 4_666 4_566 ?
C40 K1 O3M 133.7(2) . 4_566 ?
O2 K1 K2 141.13(14) 4_666 4_566 ?
O1M K1 K2 47.51(15) . 4_566 ?
O3 K1 K2 53.66(9) . 4_566 ?
O1 K1 K2 93.29(11) 4_666 4_566 ?
C11 K1 K2 153.76(12) 4_666 4_566 ?
C40 K1 K2 105.26(11) . 4_566 ?
O3M K1 K2 76.36(13) 4_566 4_566 ?
O6 K2 O5 106.42(13) . . ?
O6 K2 O1M 80.0(2) . 4_665 ?
O5 K2 O1M 86.40(15) . 4_665 ?
O6 K2 O4 144.31(14) . 4_665 ?
O5 K2 O4 91.38(13) . 4_665 ?
O1M K2 O4 70.3(2) 4_665 4_665 ?
O6 K2 O3 66.57(12) . 4_665 ?
O5 K2 O3 167.93(12) . 4_665 ?
O1M K2 O3 82.72(15) 4_665 4_665 ?
O4 K2 O3 89.86(13) 4_665 4_665 ?
O6 K2 C27 119.21(14) . 4_665 ?
O5 K2 C27 132.34(13) . 4_665 ?
O1M K2 C27 113.17(17) 4_665 4_665 ?
O4 K2 C27 59.43(13) 4_665 4_665 ?
O3 K2 C27 57.75(12) 4_665 4_665 ?
O6 K2 C26 141.33(14) . 4_665 ?
O5 K2 C26 108.13(13) . 4_665 ?
O1M K2 C26 118.8(2) 4_665 4_665 ?
O4 K2 C26 50.87(12) 4_665 4_665 ?
O3 K2 C26 81.84(12) 4_665 4_665 ?
C27 K2 C26 24.22(13) 4_665 4_665 ?
O6 K2 C22 98.83(14) . 4_665 ?
O5 K2 C22 142.20(13) . 4_665 ?
O1M K2 C22 126.02(15) 4_665 4_665 ?
O4 K2 C22 83.68(13) 4_665 4_665 ?
O3 K2 C22 49.86(12) 4_665 4_665 ?
C27 K2 C22 24.34(13) 4_665 4_665 ?
C26 K2 C22 42.50(13) 4_665 4_665 ?
O6 K2 C25 136.88(14) . 4_665 ?
O5 K2 C25 95.18(12) . 4_665 ?
O1M K2 C25 139.4(2) 4_665 4_665 ?
O4 K2 C25 69.04(13) 4_665 4_665 ?
O3 K2 C25 96.47(12) 4_665 4_665 ?
C27 K2 C25 41.52(13) 4_665 4_665 ?
C26 K2 C25 23.52(12) 4_665 4_665 ?
C22 K2 C25 48.12(13) 4_665 4_665 ?
O6 K2 C23 97.52(14) . 4_665 ?
O5 K2 C23 123.28(13) . 4_665 ?
O1M K2 C23 149.06(16) 4_665 4_665 ?
O4 K2 C23 97.95(13) 4_665 4_665 ?
O3 K2 C23 68.36(12) 4_665 4_665 ?
C27 K2 C23 41.57(12) 4_665 4_665 ?
C26 K2 C23 48.27(13) 4_665 4_665 ?
C22 K2 C23 23.34(12) 4_665 4_665 ?
C25 K2 C23 40.50(14) 4_665 4_665 ?
O6 K2 K1 83.47(11) . 4_665 ?
O5 K2 K1 127.15(9) . 4_665 ?
O1M K2 K1 43.34(12) 4_665 4_665 ?
O4 K2 K1 61.40(11) 4_665 4_665 ?
O3 K2 K1 44.31(8) 4_665 4_665 ?
C27 K2 K1 73.84(10) 4_665 4_665 ?
C26 K2 K1 89.25(10) 4_665 4_665 ?
C22 K2 K1 82.72(10) 4_665 4_665 ?
C25 K2 K1 112.52(10) 4_665 4_665 ?
C23 K2 K1 105.76(10) 4_665 4_665 ?
N1 C1 C2 120.8(5) . . ?
N2 C2 C1 122.5(6) . . ?
N2 C3 C4 122.3(6) . . ?
N1 C4 C3 119.7(6) . . ?
N1 C4 C5 117.7(5) . . ?
C3 C4 C5 122.6(5) . . ?
O1 C5 N3 128.9(6) . . ?
O1 C5 C4 117.8(5) . . ?
N3 C5 C4 113.2(5) . . ?
C11 C6 C7 118.8(5) . . ?
C11 C6 N3 121.1(5) . . ?
C7 C6 N3 119.9(5) . . ?
C8 C7 C6 119.8(5) . . ?
C7 C8 C9 121.0(5) . . ?
C10 C9 C8 119.3(5) . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 N6 119.3(5) . . ?
C9 C10 N6 121.0(5) . . ?
C10 C11 C6 121.5(5) . . ?
C10 C11 K1 98.3(3) . 4_565 ?
C6 C11 K1 100.9(3) . 4_565 ?
O2 C12 N6 128.6(6) . . ?
O2 C12 C13 117.1(6) . . ?
N6 C12 C13 114.2(6) . . ?
N4 C13 C14 121.2(5) . . ?
N4 C13 C12 116.9(5) . . ?
C14 C13 C12 121.9(5) . . ?
N5 C14 C13 122.0(6) . . ?
N5 C15 C16 122.3(6) . . ?
N4 C16 C15 121.3(6) . . ?
N7 C17 C18 120.9(5) . . ?
N8 C18 C17 121.9(6) . . ?
N8 C19 C20 122.2(6) . . ?
N7 C20 C19 120.9(5) . . ?
N7 C20 C21 117.2(5) . . ?
C19 C20 C21 121.9(5) . . ?
O3 C21 N9 129.4(5) . . ?
O3 C21 C20 118.2(5) . . ?
N9 C21 C20 112.4(4) . . ?
C23 C22 C27 118.8(5) . . ?
C23 C22 N9 122.0(5) . . ?
C27 C22 N9 119.1(5) . . ?
C23 C22 K2 83.4(3) . 4_566 ?
C27 C22 K2 73.3(3) . 4_566 ?
N9 C22 K2 116.0(3) . 4_566 ?
C24 C23 C22 119.4(5) . . ?
C24 C23 K2 80.1(3) . 4_566 ?
C22 C23 K2 73.3(3) . 4_566 ?
C23 C24 C25 121.7(5) . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 K2 81.1(3) . 4_566 ?
C26 C25 K2 72.4(3) . 4_566 ?
C27 C26 C25 119.2(5) . . ?
C27 C26 N12 118.0(4) . . ?
C25 C26 N12 122.8(5) . . ?
C27 C26 K2 75.2(3) . 4_566 ?
C25 C26 K2 84.0(3) . 4_566 ?
N12 C26 K2 113.2(3) . 4_566 ?
C26 C27 C22 121.3(5) . . ?
C26 C27 K2 80.6(3) . 4_566 ?
C22 C27 K2 82.3(3) . 4_566 ?
O4 C28 N12 128.2(5) . . ?
O4 C28 C29 118.5(5) . . ?
N12 C28 C29 113.4(5) . . ?
N10 C29 C30 121.1(5) . . ?
N10 C29 C28 117.5(5) . . ?
C30 C29 C28 121.2(5) . . ?
N11 C30 C29 122.1(5) . . ?
N11 C31 C32 123.0(6) . . ?
N10 C32 C31 120.7(6) . . ?
N13 C33 C34 121.5(5) . . ?
N14 C34 C33 122.3(5) . . ?
N14 C35 C36 122.5(5) . . ?
N13 C36 C35 120.6(5) . . ?
N13 C36 C37 117.0(5) . . ?
C35 C36 C37 122.4(5) . . ?
O5 C37 N15 129.0(5) . . ?
O5 C37 C36 117.8(5) . . ?
N15 C37 C36 113.2(4) . . ?
C43 C38 C39 119.0(5) . . ?
C43 C38 N15 118.8(4) . . ?
C39 C38 N15 122.1(5) . . ?
C38 C39 C40 120.2(5) . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 K1 114.7(4) . . ?
C39 C40 K1 102.0(3) . . ?
C42 C41 C40 119.7(5) . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 N18 118.0(5) . . ?
C41 C42 N18 122.4(5) . . ?
C42 C43 C38 121.5(5) . . ?
O6 C44 N18 127.9(5) . . ?
O6 C44 C45 117.9(5) . . ?
N18 C44 C45 114.2(5) . . ?
N16 C45 C46 121.2(5) . . ?
N16 C45 C44 116.8(5) . . ?
C46 C45 C44 121.9(5) . . ?
N17 C46 C45 122.4(6) . . ?
N17 C47 C48 122.9(6) . . ?
N16 C48 C47 122.1(6) . . ?
C1 N1 C4 118.3(5) . . ?
C1 N1 Ni1 129.1(4) . . ?
C4 N1 Ni1 112.4(4) . . ?
C2 N2 C3 116.3(5) . . ?
C5 N3 C6 118.0(4) . . ?
C5 N3 Ni1 115.1(4) . . ?
C6 N3 Ni1 124.8(3) . . ?
C13 N4 C16 116.8(5) . . ?
C13 N4 Ni2 113.1(4) . . ?
C16 N4 Ni2 129.6(4) . . ?
C15 N5 C14 116.1(5) . . ?
C12 N6 C10 116.6(5) . . ?
C12 N6 Ni2 116.0(4) . . ?
C10 N6 Ni2 126.6(3) . . ?
C17 N7 C20 117.5(5) . . ?
C17 N7 Ni1 128.7(4) . . ?
C20 N7 Ni1 113.7(4) . . ?
C18 N8 C19 116.5(6) . . ?
C21 N9 C22 114.6(4) . . ?
C21 N9 Ni1 116.4(4) . . ?
C22 N9 Ni1 126.1(3) . . ?
C32 N10 C29 116.9(5) . . ?
C32 N10 Ni2 128.8(4) . . ?
C29 N10 Ni2 112.8(4) . . ?
C31 N11 C30 116.1(5) . . ?
C28 N12 C26 114.0(4) . . ?
C28 N12 Ni2 117.8(4) . . ?
C26 N12 Ni2 126.4(3) . . ?
C36 N13 C33 117.4(5) . . ?
C36 N13 Ni1 113.0(3) . . ?
C33 N13 Ni1 128.9(4) . . ?
C34 N14 C35 115.7(5) . . ?
C37 N15 C38 116.6(4) . . ?
C37 N15 Ni1 116.8(3) . . ?
C38 N15 Ni1 124.7(3) . . ?
C48 N16 C45 115.8(5) . . ?
C48 N16 Ni2 131.2(4) . . ?
C45 N16 Ni2 112.6(4) . . ?
C47 N17 C46 115.5(6) . . ?
C44 N18 C42 116.3(4) . . ?
C44 N18 Ni2 117.5(4) . . ?
C42 N18 Ni2 125.3(3) . . ?
C5 O1 K1 143.7(4) . 4_565 ?
C12 O2 K1 138.8(7) . 4_565 ?
C21 O3 K1 136.0(3) . . ?
C21 O3 K2 126.7(3) . 4_566 ?
K1 O3 K2 82.03(11) . 4_566 ?
C28 O4 K2 131.4(3) . 4_566 ?
C37 O5 K2 152.6(3) . . ?
C44 O6 K2 137.8(4) . . ?
C1M O1M K1 151.3(5) . . ?
C1M O1M K2 112.1(5) . 4_566 ?
K1 O1M K2 89.15(19) . 4_566 ?
C3M O3M K1 125.3(10) . 4_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.276
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.162

_exptl_crystal_preparation       'Magnetic properties'
