# 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 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_niaw
_database_code_depnum_ccdc_archive 'CCDC 1043354'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 N4 Ni O6, 4(H2 O)'
_chemical_formula_sum            'C28 H36 N4 Ni O10'
_chemical_formula_weight         647.32

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   9.6658(12)
_cell_length_b                   13.5399(17)
_cell_length_c                   11.4516(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.777(12)
_cell_angle_gamma                90.00
_cell_volume                     1481.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2238
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      28.0

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            grey
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.45
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    floatation
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_process_details   
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 with CCD detector'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17584
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         29.56
_reflns_number_total             7432
_reflns_number_gt                3952
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
Oxford Diffraction Poland (2009). CrysAlis CCD,
Version 1.171.33.42
;
_computing_cell_refinement       
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;
_computing_data_reduction        
;
Oxford Diffraction Poland (2009). CrysAlis Red,
Version 1.171.33.42
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;

_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(18)
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     430
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_chemical_absolute_configuration rm

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 0.23202(8) -0.00140(6) 0.15121(6) 0.02696(18) Uani 1 1 d . . .
N1 N 0.2333(5) 0.0126(5) -0.0366(4) 0.0273(13) Uani 1 1 d . . .
C1 C 0.1151(6) 0.0091(6) -0.1138(4) 0.0324(15) Uani 1 1 d . . .
H1 H 0.0302 0.0119 -0.0851 0.039 Uiso 1 1 calc R . .
C2 C 0.1128(5) 0.0015(6) -0.2352(4) 0.0337(14) Uani 1 1 d . . .
H2 H 0.0276 -0.0022 -0.2852 0.040 Uiso 1 1 calc R . .
C3 C 0.2367(5) -0.0005(6) -0.2822(4) 0.0232(12) Uani 1 1 d . . .
C4 C 0.3587(5) 0.0034(6) -0.2004(4) 0.0360(15) Uani 1 1 d . . .
H4 H 0.4456 0.0010 -0.2257 0.043 Uiso 1 1 calc R . .
C5 C 0.3504(6) 0.0110(6) -0.0817(5) 0.0370(17) Uani 1 1 d . . .
H5 H 0.4339 0.0152 -0.0296 0.044 Uiso 1 1 calc R . .
C6 C 0.2373(6) -0.0089(6) -0.4121(4) 0.0269(13) Uani 1 1 d . . .
C7 C 0.1166(6) -0.0301(5) -0.4898(5) 0.043(2) Uani 1 1 d . . .
H7 H 0.0334 -0.0427 -0.4611 0.051 Uiso 1 1 calc R . .
C8 C 0.1198(6) -0.0326(4) -0.6096(5) 0.0370(18) Uani 1 1 d . . .
H8 H 0.0375 -0.0480 -0.6595 0.044 Uiso 1 1 calc R . .
N2 N 0.2345(4) -0.0142(4) -0.6585(4) 0.0288(13) Uani 1 1 d . . .
C9 C 0.3497(6) 0.0068(6) -0.5826(4) 0.0381(16) Uani 1 1 d . . .
H9 H 0.4307 0.0224 -0.6132 0.046 Uiso 1 1 calc R . .
C10 C 0.3556(6) 0.0066(7) -0.4624(5) 0.0424(18) Uani 1 1 d . . .
H10 H 0.4408 0.0172 -0.4142 0.051 Uiso 1 1 calc R . .
O11 O 0.0755(4) -0.1041(3) 0.1240(3) 0.0293(11) Uani 1 1 d . . .
O12 O 0.0283(4) -0.2637(3) 0.0931(4) 0.0462(12) Uani 1 1 d . . .
C11 C 0.1115(7) -0.1937(5) 0.1095(5) 0.0319(17) Uani 1 1 d . . .
C12 C 0.2674(7) -0.2140(4) 0.1111(5) 0.0302(16) Uani 1 1 d . . .
H12 H 0.2804 -0.2241 0.0288 0.045 Uiso 1 1 calc R . .
N11 N 0.3543(6) -0.1267(4) 0.1547(4) 0.0284(14) Uani 1 1 d D . .
H11A H 0.433(3) -0.123(4) 0.123(4) 0.043 Uiso 1 1 d D . .
H11B H 0.399(5) -0.128(4) 0.2294(17) 0.043 Uiso 1 1 d D . .
C13 C 0.3160(7) -0.3094(5) 0.1774(5) 0.0399(18) Uani 1 1 d . . .
H13A H 0.2527 -0.3626 0.1486 0.060 Uiso 1 1 calc R . .
H13B H 0.4084 -0.3267 0.1609 0.060 Uiso 1 1 calc R . .
C14 C 0.3210(7) -0.2997(4) 0.3097(5) 0.0344(16) Uani 1 1 d . . .
C15 C 0.2001(7) -0.3056(5) 0.3609(6) 0.043(2) Uani 1 1 d . . .
H15 H 0.1158 -0.3206 0.3135 0.052 Uiso 1 1 calc R . .
C16 C 0.2014(7) -0.2896(5) 0.4806(6) 0.043(2) Uani 1 1 d . . .
H16 H 0.1185 -0.2926 0.5124 0.052 Uiso 1 1 calc R . .
C17 C 0.3254(7) -0.2694(4) 0.5519(5) 0.0347(16) Uani 1 1 d . . .
C18 C 0.4470(6) -0.2645(4) 0.5058(5) 0.0401(17) Uani 1 1 d . . .
H18 H 0.5313 -0.2510 0.5541 0.048 Uiso 1 1 calc R . .
C19 C 0.4432(7) -0.2800(4) 0.3853(5) 0.0378(17) Uani 1 1 d . . .
H19 H 0.5266 -0.2768 0.3543 0.045 Uiso 1 1 calc R . .
O13 O 0.3214(4) -0.2526(4) 0.6709(4) 0.0477(11) Uani 1 1 d D . .
H13 H 0.4067(10) -0.254(5) 0.689(5) 0.072 Uiso 1 1 d D . .
O21 O 0.3874(4) 0.1010(4) 0.1882(3) 0.0330(12) Uani 1 1 d . . .
O22 O 0.4316(4) 0.2628(3) 0.1970(3) 0.0405(12) Uani 1 1 d . . .
C21 C 0.3494(7) 0.1899(5) 0.1775(5) 0.0306(16) Uani 1 1 d . . .
C22 C 0.1943(7) 0.2125(4) 0.1334(5) 0.0279(16) Uani 1 1 d . . .
H22 H 0.1892 0.2234 0.0483 0.042 Uiso 1 1 calc R . .
N21 N 0.1086(6) 0.1237(5) 0.1433(4) 0.0319(15) Uani 1 1 d D . .
H21A H 0.035(4) 0.113(4) 0.087(3) 0.048 Uiso 1 1 d D . .
H21B H 0.061(5) 0.128(4) 0.205(3) 0.048 Uiso 1 1 d D . .
C23 C 0.1411(7) 0.3088(4) 0.1809(5) 0.0388(17) Uani 1 1 d . . .
H23A H 0.1765 0.3633 0.1390 0.058 Uiso 1 1 calc R . .
H23B H 0.0399 0.3096 0.1614 0.058 Uiso 1 1 calc R . .
C24 C 0.1795(7) 0.3282(5) 0.3135(5) 0.0312(16) Uani 1 1 d . . .
C25 C 0.2425(6) 0.4159(4) 0.3511(6) 0.0393(16) Uani 1 1 d . . .
H25 H 0.2658 0.4603 0.2953 0.047 Uiso 1 1 calc R . .
C26 C 0.2723(6) 0.4403(4) 0.4703(6) 0.0407(17) Uani 1 1 d . . .
H26 H 0.3129 0.5008 0.4933 0.049 Uiso 1 1 calc R . .
C27 C 0.2412(6) 0.3740(5) 0.5544(5) 0.0377(17) Uani 1 1 d . . .
C28 C 0.1800(7) 0.2863(5) 0.5192(6) 0.043(2) Uani 1 1 d . . .
H28 H 0.1577 0.2419 0.5754 0.052 Uiso 1 1 calc R . .
C29 C 0.1504(6) 0.2624(5) 0.3991(5) 0.0428(18) Uani 1 1 d . . .
H29 H 0.1106 0.2015 0.3764 0.051 Uiso 1 1 calc R . .
O23 O 0.2721(5) 0.4010(4) 0.6697(4) 0.0601(14) Uani 1 1 d D . .
H23 H 0.237(8) 0.359(4) 0.708(6) 0.090 Uiso 1 1 d D . .
O1 O 0.4032(5) 0.3560(4) 0.9797(4) 0.0592(14) Uani 1 1 d D . .
H1W H 0.425(6) 0.327(4) 1.042(3) 0.089 Uiso 1 1 d D . .
H2W H 0.334(4) 0.389(4) 0.989(4) 0.089 Uiso 1 1 d D . .
O2 O 0.2222(6) 0.2552(4) 0.8112(4) 0.0679(14) Uani 1 1 d D . .
H3W H 0.149(3) 0.247(6) 0.838(5) 0.102 Uiso 1 1 d D . .
H4W H 0.284(4) 0.253(5) 0.869(3) 0.102 Uiso 1 1 d D . .
O3 O 0.1831(4) 0.4888(5) 0.9638(3) 0.0612(12) Uani 1 1 d D . .
H5W H 0.184(4) 0.506(4) 0.8954(19) 0.092 Uiso 1 1 d D . .
H6W H 0.111(4) 0.457(4) 0.962(5) 0.092 Uiso 1 1 d D . .
O4 O 0.1759(7) 0.5894(5) 0.7519(5) 0.0865(19) Uani 1 1 d D . .
H7W H 0.222(9) 0.639(4) 0.745(7) 0.130 Uiso 1 1 d D . .
H8W H 0.197(9) 0.552(4) 0.700(6) 0.130 Uiso 1 1 d 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 O21 2.041(5) . y
Ni1 O11 2.044(4) . y
Ni1 N11 2.064(6) . y
Ni1 N21 2.067(6) . y
Ni1 N1 2.161(4) . y
Ni1 N2 2.183(4) 1_556 y
N1 C5 1.315(6) . ?
N1 C1 1.334(6) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C3 C6 1.493(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.373(6) . ?
C6 C7 1.385(7) . ?
C7 C8 1.377(6) . ?
C7 H7 0.9300 . ?
C8 N2 1.340(6) . ?
C8 H8 0.9300 . ?
N2 C9 1.334(6) . ?
N2 Ni1 2.183(4) 1_554 ?
C9 C10 1.370(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O11 C11 1.280(7) . ?
O12 C11 1.238(7) . ?
C11 C12 1.529(8) . ?
C12 N11 1.491(7) . ?
C12 C13 1.536(8) . ?
C12 H12 0.9800 . ?
N11 H11A 0.899(5) . ?
N11 H11B 0.898(5) . ?
C13 C14 1.514(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.380(7) . ?
C14 C15 1.387(8) . ?
C15 C16 1.386(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.362(7) . ?
C17 O13 1.388(7) . ?
C18 C19 1.391(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O13 H13 0.820(5) . ?
O21 C21 1.259(7) . ?
O22 C21 1.266(7) . ?
C21 C22 1.538(8) . ?
C22 N21 1.474(8) . ?
C22 C23 1.531(7) . ?
C22 H22 0.9800 . ?
N21 H21A 0.899(5) . ?
N21 H21B 0.900(5) . ?
C23 C24 1.531(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.373(7) . ?
C24 C29 1.385(7) . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 O23 1.359(7) . ?
C27 C28 1.360(8) . ?
C28 C29 1.400(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
O23 H23 0.820(5) . ?
O1 H1W 0.820(5) . ?
O1 H2W 0.820(5) . ?
O2 H3W 0.820(5) . ?
O2 H4W 0.820(5) . ?
O3 H5W 0.819(5) . ?
O3 H6W 0.819(5) . ?
O4 H7W 0.821(5) . ?
O4 H8W 0.822(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Ni1 O11 176.80(17) . . y
O21 Ni1 N11 98.8(2) . . y
O11 Ni1 N11 81.5(2) . . y
O21 Ni1 N21 81.6(2) . . y
O11 Ni1 N21 98.18(19) . . y
N11 Ni1 N21 178.6(2) . . y
O21 Ni1 N1 91.79(18) . . y
O11 Ni1 N1 91.40(18) . . y
N11 Ni1 N1 90.07(19) . . y
N21 Ni1 N1 88.6(2) . . y
O21 Ni1 N2 87.19(17) . 1_556 ?
O11 Ni1 N2 89.62(17) . 1_556 ?
N11 Ni1 N2 89.8(2) . 1_556 ?
N21 Ni1 N2 91.5(2) . 1_556 ?
N1 Ni1 N2 178.9(2) . 1_556 ?
C5 N1 C1 116.1(4) . . ?
C5 N1 Ni1 121.7(4) . . ?
C1 N1 Ni1 121.5(3) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 115.6(4) . . ?
C2 C3 C6 121.6(4) . . ?
C4 C3 C6 122.9(4) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 124.9(5) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C10 C6 C7 115.9(5) . . ?
C10 C6 C3 122.4(4) . . ?
C7 C6 C3 121.7(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C7 123.9(5) . . ?
N2 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C9 N2 C8 115.4(5) . . ?
C9 N2 Ni1 121.0(3) . 1_554 ?
C8 N2 Ni1 123.3(3) . 1_554 ?
N2 C9 C10 123.9(5) . . ?
N2 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C6 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C6 C10 H10 119.6 . . ?
C11 O11 Ni1 117.1(4) . . ?
O12 C11 O11 124.2(7) . . ?
O12 C11 C12 118.7(6) . . ?
O11 C11 C12 117.1(6) . . ?
N11 C12 C11 111.4(5) . . ?
N11 C12 C13 112.8(5) . . ?
C11 C12 C13 112.6(5) . . ?
N11 C12 H12 106.5 . . ?
C11 C12 H12 106.5 . . ?
C13 C12 H12 106.5 . . ?
C12 N11 Ni1 110.7(4) . . ?
C12 N11 H11A 112(4) . . ?
Ni1 N11 H11A 118(4) . . ?
C12 N11 H11B 118(4) . . ?
Ni1 N11 H11B 103(4) . . ?
H11A N11 H11B 94(5) . . ?
C14 C13 C12 112.5(5) . . ?
C14 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 116.2(6) . . ?
C19 C14 C13 122.5(6) . . ?
C15 C14 C13 121.2(6) . . ?
C16 C15 C14 121.9(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 O13 121.9(6) . . ?
C16 C17 O13 117.7(6) . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C14 C19 C18 122.8(6) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C17 O13 H13 94(5) . . ?
C21 O21 Ni1 115.7(4) . . ?
O21 C21 O22 124.2(6) . . ?
O21 C21 C22 118.6(6) . . ?
O22 C21 C22 117.1(6) . . ?
N21 C22 C23 116.3(5) . . ?
N21 C22 C21 110.1(5) . . ?
C23 C22 C21 114.6(5) . . ?
N21 C22 H22 104.8 . . ?
C23 C22 H22 104.8 . . ?
C21 C22 H22 104.8 . . ?
C22 N21 Ni1 110.1(4) . . ?
C22 N21 H21A 118(4) . . ?
Ni1 N21 H21A 107(4) . . ?
C22 N21 H21B 112(4) . . ?
Ni1 N21 H21B 112(4) . . ?
H21A N21 H21B 98(5) . . ?
C24 C23 C22 117.0(5) . . ?
C24 C23 H23A 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 C29 117.6(6) . . ?
C25 C24 C23 119.2(6) . . ?
C29 C24 C23 123.1(6) . . ?
C24 C25 C26 121.9(6) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O23 C27 C28 123.0(6) . . ?
O23 C27 C26 117.6(6) . . ?
C28 C27 C26 119.4(6) . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 120.8(7) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C27 O23 H23 106(6) . . ?
H1W O1 H2W 104.9(9) . . ?
H3W O2 H4W 104.9(9) . . ?
H5W O3 H6W 105.2(9) . . ?
H7W O4 H8W 104(2) . . ?

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
N11 H11A O1 0.899(5) 2.124(16) 3.003(6) 166(5) 2_646
O13 H13 O22 0.820(5) 1.89(3) 2.633(6) 150(6) 2_646
N21 H21A O12 0.899(5) 2.65(5) 3.211(7) 122(4) 2
N21 H21B O4 0.900(5) 2.47(4) 3.197(8) 138(4) 2_546
O23 H23 O2 0.820(5) 1.86(3) 2.644(6) 160(8) .
O1 H1W O22 0.820(5) 1.961(15) 2.766(5) 167(5) 1_556
O1 H2W O3 0.820(5) 1.981(17) 2.771(7) 162(5) .
O2 H3W O12 0.820(5) 1.999(10) 2.817(7) 176(9) 2_556
O2 H4W O1 0.820(5) 2.11(4) 2.760(7) 137(6) .
O3 H5W O4 0.819(5) 1.985(16) 2.774(7) 162(5) .
O3 H6W O11 0.819(5) 2.09(3) 2.842(6) 153(5) 2_556
O4 H7W O13 0.821(5) 2.01(3) 2.795(7) 161(8) 1_565
O4 H8W O23 0.822(5) 2.22(5) 2.919(8) 143(8) .

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.079
