# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_s28

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 N7 Ni O2'
_chemical_formula_weight         426.13

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.9315(15)
_cell_length_b                   14.2046(12)
_cell_length_c                   11.3055(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.218(9)
_cell_angle_gamma                90.00
_cell_volume                     1908.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13569
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      27.08

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6572
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3292
_reflns_number_gt                2716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  OLEX2

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0712P)^2^+4.5176P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3292
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
C2 C 0.4490(5) 0.1239(3) 0.8306(4) 0.0356(11) Uani 1 1 d . . .
H2A H 0.5031 0.1374 0.9194 0.043 Uiso 1 1 calc R . .
H2B H 0.3790 0.0994 0.8352 0.043 Uiso 1 1 calc R . .
C3 C 0.4232(4) 0.2141(3) 0.7522(4) 0.0335(10) Uani 1 1 d . . .
H3A H 0.3836 0.2591 0.7867 0.040 Uiso 1 1 calc R . .
H3B H 0.4939 0.2438 0.7567 0.040 Uiso 1 1 calc R . .
C5 C 0.2770(4) 0.2471(3) 0.5482(4) 0.0301(10) Uani 1 1 d . . .
H5 H 0.2695 0.3050 0.5862 0.036 Uiso 1 1 calc R . .
C6 C 0.2018(4) 0.2314(3) 0.4153(4) 0.0285(9) Uani 1 1 d . . .
C7 C 0.2097(4) 0.1520(3) 0.3416(4) 0.0292(9) Uani 1 1 d . . .
C8 C 0.1292(4) 0.1480(3) 0.2123(4) 0.0310(10) Uani 1 1 d . . .
C9 C 0.0475(4) 0.2151(3) 0.1601(4) 0.0377(11) Uani 1 1 d . . .
H9 H -0.0053 0.2091 0.0736 0.045 Uiso 1 1 calc R . .
C10 C 0.0417(4) 0.2922(3) 0.2338(5) 0.0391(11) Uani 1 1 d . . .
H10 H -0.0145 0.3390 0.1977 0.047 Uiso 1 1 calc R . .
C11 C 0.1175(4) 0.2997(3) 0.3582(4) 0.0348(10) Uani 1 1 d . . .
H11 H 0.1134 0.3525 0.4078 0.042 Uiso 1 1 calc R . .
C12 C 0.6172(4) 0.0716(4) 0.8036(4) 0.0419(12) Uani 1 1 d . . .
H12A H 0.6478 0.0230 0.7650 0.063 Uiso 1 1 calc R . .
H12B H 0.6586 0.0713 0.8972 0.063 Uiso 1 1 calc R . .
H12C H 0.6248 0.1334 0.7694 0.063 Uiso 1 1 calc R . .
C13 C 0.4919(5) -0.0416(3) 0.8280(4) 0.0457(14) Uani 1 1 d . . .
H13A H 0.4141 -0.0557 0.8152 0.069 Uiso 1 1 calc R . .
H13B H 0.5394 -0.0412 0.9203 0.069 Uiso 1 1 calc R . .
H13C H 0.5191 -0.0898 0.7852 0.069 Uiso 1 1 calc R . .
C16 C 0.1069(5) -0.0151(3) 0.1643(5) 0.0416(12) Uani 1 1 d . . .
H16A H 0.1190 -0.0629 0.1086 0.062 Uiso 1 1 calc R . .
H16B H 0.0275 -0.0149 0.1518 0.062 Uiso 1 1 calc R . .
H16C H 0.1537 -0.0296 0.2544 0.062 Uiso 1 1 calc R . .
C21 C 0.3377(4) -0.1327(3) 0.5231(4) 0.0299(10) Uani 1 1 d . . .
C22 C 0.2514(4) -0.1027(3) 0.5686(4) 0.0337(10) Uani 1 1 d . . .
C24 C 0.1771(5) 0.0243(4) 0.6312(5) 0.0427(12) Uani 1 1 d . . .
H24 H 0.1766 0.0901 0.6458 0.051 Uiso 1 1 calc R . .
C25 C 0.0974(5) -0.0312(4) 0.6511(6) 0.0536(15) Uani 1 1 d . . .
H25 H 0.0433 -0.0040 0.6782 0.064 Uiso 1 1 calc R . .
C26 C 0.0984(5) -0.1272(4) 0.6307(6) 0.0526(14) Uani 1 1 d . . .
H26 H 0.0460 -0.1672 0.6457 0.063 Uiso 1 1 calc R . .
C27 C 0.1767(5) -0.1642(4) 0.5880(5) 0.0425(12) Uani 1 1 d . . .
H27 H 0.1789 -0.2297 0.5725 0.051 Uiso 1 1 calc R . .
N1 N 0.4968(4) 0.0521(3) 0.7722(3) 0.0344(9) Uani 1 1 d . . .
N4 N 0.3519(3) 0.1904(3) 0.6184(3) 0.0307(8) Uani 1 1 d . . .
N17 N 0.4151(3) -0.0726(2) 0.5190(3) 0.0293(8) Uani 1 1 d . . .
N18 N 0.4785(3) -0.1208(2) 0.4746(3) 0.0308(8) Uani 1 1 d . . .
N19 N 0.4413(4) -0.2090(3) 0.4508(4) 0.0366(9) Uani 1 1 d . . .
N20 N 0.3511(4) -0.2182(3) 0.4810(4) 0.0362(9) Uani 1 1 d . . .
N23 N 0.2535(4) -0.0096(3) 0.5930(4) 0.0349(9) Uani 1 1 d . . .
O14 O 0.2860(3) 0.0868(2) 0.3822(3) 0.0320(7) Uani 1 1 d . . .
O15 O 0.1370(3) 0.0760(2) 0.1321(3) 0.0343(7) Uani 1 1 d . . .
Ni1 Ni 0.39078(5) 0.06480(4) 0.56503(5) 0.0291(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.055(3) 0.031(2) 0.026(2) -0.0020(17) 0.021(2) 0.004(2)
C3 0.046(3) 0.029(2) 0.027(2) -0.0026(17) 0.017(2) 0.003(2)
C5 0.035(3) 0.028(2) 0.034(2) -0.0015(18) 0.019(2) 0.0009(19)
C6 0.031(2) 0.028(2) 0.031(2) 0.0021(17) 0.0175(19) 0.0007(19)
C7 0.029(2) 0.033(2) 0.028(2) 0.0016(17) 0.0138(18) -0.0029(19)
C8 0.033(2) 0.030(2) 0.032(2) 0.0007(18) 0.0146(19) -0.004(2)
C9 0.038(3) 0.037(3) 0.033(2) 0.0036(19) 0.009(2) 0.001(2)
C10 0.039(3) 0.036(3) 0.041(3) 0.007(2) 0.015(2) 0.009(2)
C11 0.037(3) 0.029(2) 0.042(3) 0.0013(19) 0.020(2) 0.001(2)
C12 0.047(3) 0.042(3) 0.031(2) -0.002(2) 0.010(2) 0.007(2)
C13 0.079(4) 0.026(2) 0.030(2) 0.0052(18) 0.019(2) 0.008(2)
C16 0.052(3) 0.033(3) 0.041(3) -0.002(2) 0.019(2) -0.005(2)
C21 0.035(3) 0.029(2) 0.027(2) 0.0022(17) 0.0125(18) -0.0016(19)
C22 0.033(3) 0.040(3) 0.030(2) 0.0027(19) 0.0145(19) -0.002(2)
C24 0.046(3) 0.039(3) 0.050(3) 0.000(2) 0.027(3) -0.002(2)
C25 0.055(4) 0.051(3) 0.073(4) -0.005(3) 0.045(3) -0.002(3)
C26 0.053(4) 0.051(3) 0.069(4) -0.005(3) 0.040(3) -0.013(3)
C27 0.047(3) 0.037(3) 0.050(3) -0.003(2) 0.027(2) -0.010(2)
N1 0.050(3) 0.0273(19) 0.0261(18) 0.0011(15) 0.0149(17) 0.0041(18)
N4 0.039(2) 0.0285(19) 0.0268(17) -0.0018(15) 0.0157(16) 0.0018(17)
N17 0.035(2) 0.030(2) 0.0241(17) 0.0042(14) 0.0132(15) 0.0025(17)
N18 0.043(2) 0.0256(19) 0.0235(17) -0.0006(14) 0.0134(16) 0.0000(17)
N19 0.048(3) 0.029(2) 0.036(2) -0.0034(16) 0.0208(18) -0.0046(18)
N20 0.045(3) 0.033(2) 0.036(2) -0.0016(16) 0.0218(18) -0.0014(18)
N23 0.042(2) 0.031(2) 0.037(2) -0.0014(16) 0.0206(18) -0.0062(18)
O14 0.0393(19) 0.0285(16) 0.0290(15) -0.0015(12) 0.0144(13) 0.0034(14)
O15 0.044(2) 0.0307(17) 0.0281(15) -0.0016(12) 0.0143(14) -0.0021(14)
Ni1 0.0370(4) 0.0285(3) 0.0233(3) 0.0003(2) 0.0137(2) 0.0018(3)

_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
C2 N1 1.476(6) . ?
C2 C3 1.519(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.467(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 N4 1.270(6) . ?
C5 C6 1.449(6) . ?
C5 H5 0.9500 . ?
C6 C11 1.411(6) . ?
C6 C7 1.431(6) . ?
C7 O14 1.297(5) . ?
C7 C8 1.422(6) . ?
C8 C9 1.371(7) . ?
C8 O15 1.397(5) . ?
C9 C10 1.396(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N1 1.480(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.485(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 O15 1.439(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 N17 1.330(6) . ?
C21 N20 1.341(6) . ?
C21 C22 1.464(6) . ?
C22 N23 1.349(6) . ?
C22 C27 1.382(7) . ?
C24 N23 1.316(6) . ?
C24 C25 1.384(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N1 Ni1 2.206(4) . ?
N4 Ni1 2.009(4) . ?
N17 N18 1.311(5) . ?
N17 Ni1 2.076(4) . ?
N18 N19 1.331(5) . ?
N18 Ni1 2.071(4) 3_656 ?
N19 N20 1.344(6) . ?
N23 Ni1 2.193(4) . ?
O14 Ni1 2.000(3) . ?
Ni1 N18 2.071(4) 3_656 ?

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
N1 C2 C3 110.9(3) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N4 C3 C2 108.2(4) . . ?
N4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
N4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N4 C5 C6 125.8(4) . . ?
N4 C5 H5 117.1 . . ?
C6 C5 H5 117.1 . . ?
C11 C6 C7 119.7(4) . . ?
C11 C6 C5 116.7(4) . . ?
C7 C6 C5 123.6(4) . . ?
O14 C7 C8 118.9(4) . . ?
O14 C7 C6 125.1(4) . . ?
C8 C7 C6 116.0(4) . . ?
C9 C8 O15 118.0(4) . . ?
C9 C8 C7 122.9(4) . . ?
O15 C8 C7 119.0(4) . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O15 C16 H16A 109.5 . . ?
O15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N17 C21 N20 111.4(4) . . ?
N17 C21 C22 120.9(4) . . ?
N20 C21 C22 127.7(4) . . ?
N23 C22 C27 123.1(4) . . ?
N23 C22 C21 113.6(4) . . ?
C27 C22 C21 123.3(4) . . ?
N23 C24 C25 123.3(5) . . ?
N23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 119.2(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 117.9(5) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C2 N1 C12 110.5(4) . . ?
C2 N1 C13 109.5(4) . . ?
C12 N1 C13 106.4(4) . . ?
C2 N1 Ni1 102.9(3) . . ?
C12 N1 Ni1 113.2(3) . . ?
C13 N1 Ni1 114.3(3) . . ?
C5 N4 C3 120.8(4) . . ?
C5 N4 Ni1 126.6(3) . . ?
C3 N4 Ni1 112.6(3) . . ?
N18 N17 C21 105.7(3) . . ?
N18 N17 Ni1 140.1(3) . . ?
C21 N17 Ni1 113.9(3) . . ?
N17 N18 N19 109.7(4) . . ?
N17 N18 Ni1 124.7(3) . 3_656 ?
N19 N18 Ni1 125.4(3) . 3_656 ?
N18 N19 N20 108.8(4) . . ?
C21 N20 N19 104.3(4) . . ?
C24 N23 C22 117.9(4) . . ?
C24 N23 Ni1 128.8(3) . . ?
C22 N23 Ni1 113.3(3) . . ?
C7 O14 Ni1 126.1(3) . . ?
C8 O15 C16 113.5(3) . . ?
O14 Ni1 N4 91.35(13) . . ?
O14 Ni1 N18 89.69(13) . 3_656 ?
N4 Ni1 N18 92.63(15) . 3_656 ?
O14 Ni1 N17 89.75(13) . . ?
N4 Ni1 N17 172.14(15) . . ?
N18 Ni1 N17 95.15(14) 3_656 . ?
O14 Ni1 N23 88.12(14) . . ?
N4 Ni1 N23 94.15(15) . . ?
N18 Ni1 N23 172.92(14) 3_656 . ?
N17 Ni1 N23 78.11(14) . . ?
O14 Ni1 N1 174.04(13) . . ?
N4 Ni1 N1 83.00(14) . . ?
N18 Ni1 N1 92.43(14) 3_656 . ?
N17 Ni1 N1 95.60(13) . . ?
N23 Ni1 N1 90.42(15) . . ?

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
N1 C2 C3 N4 53.6(5) . . . . ?
N4 C5 C6 C11 174.3(4) . . . . ?
N4 C5 C6 C7 -6.0(7) . . . . ?
C11 C6 C7 O14 177.3(4) . . . . ?
C5 C6 C7 O14 -2.4(7) . . . . ?
C11 C6 C7 C8 -0.1(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
O14 C7 C8 C9 -178.2(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
O14 C7 C8 O15 -2.1(6) . . . . ?
C6 C7 C8 O15 175.5(4) . . . . ?
O15 C8 C9 C10 -175.3(4) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C6 -0.3(7) . . . . ?
C7 C6 C11 C10 0.6(7) . . . . ?
C5 C6 C11 C10 -179.7(4) . . . . ?
N17 C21 C22 N23 5.6(6) . . . . ?
N20 C21 C22 N23 -174.0(4) . . . . ?
N17 C21 C22 C27 -172.9(4) . . . . ?
N20 C21 C22 C27 7.6(7) . . . . ?
N23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C27 -1.7(9) . . . . ?
N23 C22 C27 C26 2.0(8) . . . . ?
C21 C22 C27 C26 -179.7(5) . . . . ?
C25 C26 C27 C22 0.5(8) . . . . ?
C3 C2 N1 C12 78.5(5) . . . . ?
C3 C2 N1 C13 -164.6(4) . . . . ?
C3 C2 N1 Ni1 -42.7(4) . . . . ?
C6 C5 N4 C3 -180.0(4) . . . . ?
C6 C5 N4 Ni1 1.7(7) . . . . ?
C2 C3 N4 C5 146.2(4) . . . . ?
C2 C3 N4 Ni1 -35.2(4) . . . . ?
N20 C21 N17 N18 -0.4(5) . . . . ?
C22 C21 N17 N18 180.0(4) . . . . ?
N20 C21 N17 Ni1 174.2(3) . . . . ?
C22 C21 N17 Ni1 -5.5(5) . . . . ?
C21 N17 N18 N19 0.4(4) . . . . ?
Ni1 N17 N18 N19 -171.9(3) . . . . ?
C21 N17 N18 Ni1 176.1(3) . . . 3_656 ?
Ni1 N17 N18 Ni1 3.9(6) . . . 3_656 ?
N17 N18 N19 N20 -0.2(5) . . . . ?
Ni1 N18 N19 N20 -175.9(3) 3_656 . . . ?
N17 C21 N20 N19 0.3(5) . . . . ?
C22 C21 N20 N19 179.9(4) . . . . ?
N18 N19 N20 C21 -0.1(5) . . . . ?
C25 C24 N23 C22 2.0(8) . . . . ?
C25 C24 N23 Ni1 -176.8(4) . . . . ?
C27 C22 N23 C24 -3.3(7) . . . . ?
C21 C22 N23 C24 178.3(4) . . . . ?
C27 C22 N23 Ni1 175.7(4) . . . . ?
C21 C22 N23 Ni1 -2.7(5) . . . . ?
C8 C7 O14 Ni1 -169.0(3) . . . . ?
C6 C7 O14 Ni1 13.6(6) . . . . ?
C9 C8 O15 C16 -112.3(5) . . . . ?
C7 C8 O15 C16 71.4(5) . . . . ?
C7 O14 Ni1 N4 -13.5(4) . . . . ?
C7 O14 Ni1 N18 -106.1(4) . . . 3_656 ?
C7 O14 Ni1 N17 158.7(4) . . . . ?
C7 O14 Ni1 N23 80.6(4) . . . . ?
C7 O14 Ni1 N1 4.8(15) . . . . ?
C5 N4 Ni1 O14 6.0(4) . . . . ?
C3 N4 Ni1 O14 -172.4(3) . . . . ?
C5 N4 Ni1 N18 95.8(4) . . . 3_656 ?
C3 N4 Ni1 N18 -82.7(3) . . . 3_656 ?
C5 N4 Ni1 N17 -92.0(11) . . . . ?
C3 N4 Ni1 N17 89.6(11) . . . . ?
C5 N4 Ni1 N23 -82.2(4) . . . . ?
C3 N4 Ni1 N23 99.4(3) . . . . ?
C5 N4 Ni1 N1 -172.1(4) . . . . ?
C3 N4 Ni1 N1 9.4(3) . . . . ?
N18 N17 Ni1 O14 86.5(4) . . . . ?
C21 N17 Ni1 O14 -85.4(3) . . . . ?
N18 N17 Ni1 N4 -175.4(9) . . . . ?
C21 N17 Ni1 N4 12.7(12) . . . . ?
N18 N17 Ni1 N18 -3.2(5) . . . 3_656 ?
C21 N17 Ni1 N18 -175.0(3) . . . 3_656 ?
N18 N17 Ni1 N23 174.6(4) . . . . ?
C21 N17 Ni1 N23 2.8(3) . . . . ?
N18 N17 Ni1 N1 -96.1(4) . . . . ?
C21 N17 Ni1 N1 92.0(3) . . . . ?
C24 N23 Ni1 O14 -90.9(4) . . . . ?
C22 N23 Ni1 O14 90.3(3) . . . . ?
C24 N23 Ni1 N4 0.3(4) . . . . ?
C22 N23 Ni1 N4 -178.5(3) . . . . ?
C24 N23 Ni1 N18 -162.9(10) . . . 3_656 ?
C22 N23 Ni1 N18 18.2(14) . . . 3_656 ?
C24 N23 Ni1 N17 179.0(4) . . . . ?
C22 N23 Ni1 N17 0.1(3) . . . . ?
C24 N23 Ni1 N1 83.3(4) . . . . ?
C22 N23 Ni1 N1 -95.5(3) . . . . ?
C2 N1 Ni1 O14 -0.1(15) . . . . ?
C12 N1 Ni1 O14 -119.4(13) . . . . ?
C13 N1 Ni1 O14 118.6(13) . . . . ?
C2 N1 Ni1 N4 18.3(3) . . . . ?
C12 N1 Ni1 N4 -101.0(3) . . . . ?
C13 N1 Ni1 N4 137.0(4) . . . . ?
C2 N1 Ni1 N18 110.7(3) . . . 3_656 ?
C12 N1 Ni1 N18 -8.6(3) . . . 3_656 ?
C13 N1 Ni1 N18 -130.7(3) . . . 3_656 ?
C2 N1 Ni1 N17 -153.9(3) . . . . ?
C12 N1 Ni1 N17 86.8(3) . . . . ?
C13 N1 Ni1 N17 -35.3(4) . . . . ?
C2 N1 Ni1 N23 -75.8(3) . . . . ?
C12 N1 Ni1 N23 164.9(3) . . . . ?
C13 N1 Ni1 N23 42.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 942816'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_alert_response                  
;
Alert C CHEMW01, CHEMW03, DENSD01, PLAT046, PLAT068 Calculated and 
Reported Values for formula, absorption coefficient, molecular mass and F000 value.
Response
One water molecule was present as the solvent molecule which was 
removed using SQUEEZE. Thus two hydrogen atoms and one oxygen atom 
of water molecule were added to the chemical formula to adjust 
the density, molecular mass and F000 value. 
Results in the chemical_formula_moiety 
C34 H40 N14 Na Ni2 O5, Cl O4, H2 O.


;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 N14 Na Ni2 O5, Cl O4, H2 O'
_chemical_formula_sum            'C34 H40 Cl N14 Na Ni2 O9'
_chemical_formula_weight         982.62

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.8601(3)
_cell_length_b                   20.9255(5)
_cell_length_c                   22.4384(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7190(10)
_cell_angle_gamma                90.00
_cell_volume                     5073.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    66876
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      24.7

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1865
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_T_max  0.9112
_exptl_absorpt_process_details   
'(R.H. Blessing, Acta Crystallogr., Sect A 1995)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66876
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         24.67
_reflns_number_total             8522
_reflns_number_gt                5871
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         8522
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.13381(4) -0.00101(2) 0.340390(19) 0.04856(16) Uani 1 1 d . . .
Ni2 Ni 0.20903(4) -0.18670(2) 0.27806(2) 0.05120(17) Uani 1 1 d . . .
Cl1 Cl 0.53201(12) -0.17756(6) 0.55148(6) 0.0794(3) Uani 1 1 d . . .
Na1 Na -0.03327(16) -0.07698(8) 0.21299(7) 0.0763(5) Uani 1 1 d . . .
O1 O -0.0313(2) -0.00384(11) 0.28921(11) 0.0518(6) Uani 1 1 d . . .
O3 O 0.0620(2) -0.17472(11) 0.21718(10) 0.0521(6) Uani 1 1 d . . .
O2 O -0.2188(2) -0.01297(13) 0.20686(13) 0.0687(8) Uani 1 1 d . . .
O4 O -0.1583(3) -0.16203(13) 0.16276(13) 0.0705(8) Uani 1 1 d . . .
N13 N 0.0941(3) -0.09156(13) 0.37259(12) 0.0518(8) Uani 1 1 d . . .
N10 N 0.1198(3) -0.27075(14) 0.31208(14) 0.0552(8) Uani 1 1 d . . .
N6 N 0.2743(3) -0.09557(15) 0.25385(14) 0.0563(8) Uani 1 1 d . . .
N2 N 0.0549(3) 0.04505(14) 0.40540(13) 0.0588(8) Uani 1 1 d . . .
N14 N 0.1152(2) -0.14786(13) 0.34626(12) 0.0454(7) Uani 1 1 d . . .
N3 N 0.1831(3) 0.08365(15) 0.29322(13) 0.0544(8) Uani 1 1 d . . .
C34 C 0.0537(4) -0.19079(17) 0.37508(16) 0.0525(9) Uani 1 1 d . . .
N7 N 0.2309(2) -0.03985(14) 0.27260(12) 0.0488(7) Uani 1 1 d . . .
N9 N 0.2982(3) -0.23397(17) 0.21730(16) 0.0697(10) Uani 1 1 d . . .
N1 N 0.2953(4) 0.00982(19) 0.40277(16) 0.0674(10) Uani 1 1 d . . .
N4 N 0.3525(3) -0.0210(2) 0.20248(17) 0.0791(11) Uani 1 1 d . . .
N12 N 0.0213(4) -0.10057(16) 0.41498(15) 0.0810(12) Uani 1 1 d . . .
C27 C 0.0402(4) -0.20515(17) 0.16677(16) 0.0543(9) Uani 1 1 d . . .
C5 C -0.1555(4) 0.04844(19) 0.35851(19) 0.0646(11) Uani 1 1 d . . .
C16 C 0.2522(3) 0.07215(18) 0.24765(17) 0.0549(10) Uani 1 1 d . . .
N8 N 0.3747(4) -0.2086(3) 0.3343(2) 0.0845(13) Uani 1 1 d . . .
C33 C 0.0558(4) -0.25809(18) 0.35882(16) 0.0551(9) Uani 1 1 d . . .
C17 C 0.2800(3) 0.00412(19) 0.23976(17) 0.0547(10) Uani 1 1 d . . .
C22 C 0.1281(4) -0.24422(18) 0.13991(16) 0.0631(11) Uani 1 1 d . . .
C9 C -0.2412(4) 0.01552(18) 0.2600(2) 0.0632(11) Uani 1 1 d . . .
N5 N 0.3472(3) -0.08442(19) 0.21189(17) 0.0778(11) Uani 1 1 d . . .
C10 C -0.1370(4) 0.01927(17) 0.30259(17) 0.0524(9) Uani 1 1 d . . .
N11 N -0.0080(4) -0.16379(16) 0.41679(16) 0.0831(12) Uani 1 1 d . . .
C26 C -0.0782(4) -0.19974(19) 0.13502(18) 0.0633(11) Uani 1 1 d . . .
C21 C 0.2523(5) -0.2540(2) 0.1663(2) 0.0712(12) Uani 1 1 d . . .
H21 H 0.3057 -0.2777 0.1436 0.085 Uiso 1 1 calc R . .
C15 C 0.2899(4) 0.1200(2) 0.2121(2) 0.0738(12) Uani 1 1 d . . .
H15 H 0.3421 0.1108 0.1816 0.089 Uiso 1 1 calc R . .
C14 C 0.2515(4) 0.1810(2) 0.2211(2) 0.0828(14) Uani 1 1 d . . .
H14 H 0.2744 0.2145 0.1958 0.099 Uiso 1 1 calc R . .
C25 C -0.1068(5) -0.2316(2) 0.0815(2) 0.0889(15) Uani 1 1 d . . .
H25 H -0.1878 -0.2282 0.0614 0.107 Uiso 1 1 calc R . .
C32 C -0.0031(4) -0.30493(19) 0.38889(19) 0.0690(12) Uani 1 1 d . . .
H32 H -0.0464 -0.2945 0.4223 0.083 Uiso 1 1 calc R . .
C3 C 0.1412(5) 0.0621(2) 0.45751(18) 0.0825(14) Uani 1 1 d . . .
H3A H 0.0983 0.0609 0.4944 0.099 Uiso 1 1 calc R . .
H3B H 0.1735 0.1059 0.4527 0.099 Uiso 1 1 calc R . .
C29 C 0.1224(4) -0.3306(2) 0.29375(19) 0.0697(12) Uani 1 1 d . . .
H29 H 0.1657 -0.3402 0.2601 0.084 Uiso 1 1 calc R . .
C2 C 0.2468(5) 0.0142(2) 0.46191(18) 0.0799(13) Uani 1 1 d . . .
H2A H 0.3132 0.0283 0.4926 0.096 Uiso 1 1 calc R . .
H2B H 0.2168 -0.0281 0.4738 0.096 Uiso 1 1 calc R . .
C4 C -0.0601(5) 0.05850(19) 0.40613(18) 0.0667(12) Uani 1 1 d . . .
H4 H -0.0842 0.0770 0.4419 0.080 Uiso 1 1 calc R . .
C24 C -0.0204(7) -0.2681(2) 0.0569(2) 0.0944(17) Uani 1 1 d . . .
H24 H -0.0413 -0.2892 0.0198 0.113 Uiso 1 1 calc R . .
C12 C 0.1485(4) 0.1434(2) 0.30192(18) 0.0654(11) Uani 1 1 d . . .
H12 H 0.1000 0.1521 0.3339 0.078 Uiso 1 1 calc R . .
C23 C 0.0941(6) -0.2742(2) 0.0853(2) 0.0838(14) Uani 1 1 d . . .
H23 H 0.1533 -0.2997 0.0676 0.101 Uiso 1 1 calc R . .
C13 C 0.1801(4) 0.1938(2) 0.2662(2) 0.0752(12) Uani 1 1 d . . .
H13 H 0.1528 0.2360 0.2731 0.090 Uiso 1 1 calc R . .
C30 C 0.0664(4) -0.3793(2) 0.3206(2) 0.0737(12) Uani 1 1 d . . .
H30 H 0.0714 -0.4217 0.3059 0.088 Uiso 1 1 calc R . .
O6 O 0.5876(5) -0.1601(2) 0.60989(19) 0.1543(18) Uani 1 1 d . . .
C11 C -0.3054(5) -0.0027(3) 0.1567(3) 0.0998(17) Uani 1 1 d . . .
H11A H -0.3846 -0.0222 0.1637 0.150 Uiso 1 1 calc R . .
H11B H -0.2748 -0.0219 0.1212 0.150 Uiso 1 1 calc R . .
H11C H -0.3169 0.0434 0.1502 0.150 Uiso 1 1 calc R . .
C31 C 0.0024(4) -0.3668(2) 0.3692(2) 0.0786(13) Uani 1 1 d . . .
H31 H -0.0369 -0.4003 0.3887 0.094 Uiso 1 1 calc R . .
C20 C 0.4286(4) -0.2467(3) 0.2375(2) 0.0986(17) Uani 1 1 d . . .
H20A H 0.4801 -0.2090 0.2302 0.118 Uiso 1 1 calc R . .
H20B H 0.4589 -0.2837 0.2157 0.118 Uiso 1 1 calc R . .
C6 C -0.2738(5) 0.0712(2) 0.3686(3) 0.0869(15) Uani 1 1 d . . .
H6 H -0.2865 0.0895 0.4062 0.104 Uiso 1 1 calc R . .
C8 C -0.3555(4) 0.0396(2) 0.2706(3) 0.0822(14) Uani 1 1 d . . .
H8 H -0.4237 0.0370 0.2407 0.099 Uiso 1 1 calc R . .
C7 C -0.3693(5) 0.0675(3) 0.3254(3) 0.1013(18) Uani 1 1 d . . .
H7 H -0.4476 0.0843 0.3328 0.122 Uiso 1 1 calc R . .
C1 C 0.3962(5) -0.0360(3) 0.4026(2) 0.0936(15) Uani 1 1 d . . .
H1A H 0.4648 -0.0228 0.4316 0.140 Uiso 1 1 calc R . .
H1B H 0.4245 -0.0378 0.3625 0.140 Uiso 1 1 calc R . .
H1C H 0.3671 -0.0784 0.4135 0.140 Uiso 1 1 calc R . .
O9 O 0.5329(10) -0.1293(3) 0.5166(4) 0.320(6) Uani 1 1 d . . .
O7 O 0.5931(6) -0.2216(4) 0.5249(3) 0.259(4) Uani 1 1 d . . .
O8 O 0.4144(6) -0.1885(5) 0.5468(3) 0.288(5) Uani 1 1 d . . .
C19 C 0.4353(5) -0.2609(3) 0.3038(3) 0.115(2) Uani 1 1 d . . .
H19A H 0.3932 -0.3019 0.3104 0.138 Uiso 1 1 calc R . .
H19B H 0.5228 -0.2647 0.3206 0.138 Uiso 1 1 calc R . .
C18 C 0.3694(5) -0.2256(3) 0.3978(2) 0.1054(18) Uani 1 1 d . . .
H18A H 0.3182 -0.2639 0.4005 0.158 Uiso 1 1 calc R . .
H18B H 0.3332 -0.1902 0.4186 0.158 Uiso 1 1 calc R . .
H18C H 0.4532 -0.2342 0.4165 0.158 Uiso 1 1 calc R . .
C28 C -0.2874(5) -0.1672(3) 0.1427(3) 0.1025(18) Uani 1 1 d . . .
H28A H -0.3038 -0.1467 0.1034 0.154 Uiso 1 1 calc R . .
H28B H -0.3360 -0.1460 0.1715 0.154 Uiso 1 1 calc R . .
H28C H -0.3107 -0.2124 0.1395 0.154 Uiso 1 1 calc R . .
O5 O 0.0374(5) -0.0361(2) 0.1260(2) 0.1274(15) Uani 1 1 d . . .
H5A H 0.0058 -0.0591 0.1002 0.15(3) Uiso 1 1 d R . .
H5B H 0.0662 -0.0097 0.1169 0.56(14) Uiso 1 1 d R . .
H1N H 0.333(5) 0.048(3) 0.395(2) 0.12(2) Uiso 1 1 d . . .
H8N H 0.411(6) -0.176(3) 0.334(3) 0.12(3) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0574(3) 0.0469(3) 0.0425(3) -0.0050(2) 0.0109(2) -0.0044(2)
Ni2 0.0516(3) 0.0531(3) 0.0499(3) -0.0072(2) 0.0100(2) 0.0085(2)
Cl1 0.0751(8) 0.0880(9) 0.0770(8) 0.0028(7) 0.0177(6) 0.0045(6)
Na1 0.0858(12) 0.0609(10) 0.0786(11) -0.0207(8) -0.0096(9) 0.0154(9)
O1 0.0515(15) 0.0497(15) 0.0554(15) -0.0085(11) 0.0108(12) -0.0025(11)
O3 0.0607(16) 0.0530(15) 0.0425(13) -0.0166(11) 0.0043(11) 0.0025(12)
O2 0.0626(18) 0.0633(19) 0.077(2) -0.0061(15) -0.0069(15) 0.0069(14)
O4 0.0680(19) 0.0578(18) 0.081(2) -0.0082(15) -0.0185(15) 0.0009(14)
N13 0.072(2) 0.0398(18) 0.0460(17) -0.0024(14) 0.0175(15) -0.0020(15)
N10 0.069(2) 0.0407(18) 0.0562(19) -0.0023(15) 0.0069(16) 0.0068(15)
N6 0.0527(19) 0.058(2) 0.0599(19) -0.0101(16) 0.0152(15) 0.0031(15)
N2 0.081(2) 0.051(2) 0.0471(18) -0.0105(15) 0.0193(17) -0.0100(17)
N14 0.0487(17) 0.0429(17) 0.0456(16) -0.0061(13) 0.0095(13) 0.0010(14)
N3 0.061(2) 0.055(2) 0.0489(17) -0.0060(15) 0.0137(15) -0.0146(16)
C34 0.065(2) 0.045(2) 0.049(2) -0.0011(17) 0.0125(18) 0.0037(18)
N7 0.0457(17) 0.054(2) 0.0468(17) -0.0033(15) 0.0066(14) -0.0009(15)
N9 0.069(2) 0.068(2) 0.075(2) -0.0091(19) 0.0227(19) 0.0183(18)
N1 0.082(3) 0.062(2) 0.057(2) -0.0058(17) 0.0022(18) -0.011(2)
N4 0.074(2) 0.082(3) 0.088(3) -0.008(2) 0.040(2) -0.012(2)
N12 0.134(3) 0.050(2) 0.069(2) -0.0004(17) 0.060(2) 0.002(2)
C27 0.074(3) 0.041(2) 0.048(2) -0.0009(17) 0.0045(19) -0.0019(19)
C5 0.070(3) 0.052(2) 0.076(3) -0.007(2) 0.030(2) -0.002(2)
C16 0.045(2) 0.059(3) 0.061(2) 0.0034(19) 0.0084(18) -0.0120(18)
N8 0.074(3) 0.097(4) 0.081(3) -0.010(3) 0.002(2) 0.034(3)
C33 0.063(2) 0.047(2) 0.056(2) -0.0001(18) 0.0081(19) 0.0042(18)
C17 0.045(2) 0.068(3) 0.054(2) -0.007(2) 0.0155(18) -0.0077(18)
C22 0.099(3) 0.049(2) 0.044(2) -0.0076(18) 0.023(2) 0.000(2)
C9 0.062(3) 0.040(2) 0.088(3) 0.000(2) 0.011(2) -0.0043(19)
N5 0.072(2) 0.080(3) 0.088(3) -0.008(2) 0.042(2) -0.005(2)
C10 0.056(2) 0.038(2) 0.065(2) 0.0038(17) 0.019(2) -0.0018(17)
N11 0.133(3) 0.051(2) 0.075(2) 0.0000(18) 0.061(2) 0.002(2)
C26 0.089(3) 0.043(2) 0.055(2) -0.0053(19) -0.005(2) -0.006(2)
C21 0.093(3) 0.062(3) 0.064(3) -0.012(2) 0.033(3) 0.010(2)
C15 0.065(3) 0.074(3) 0.086(3) 0.006(3) 0.023(2) -0.012(2)
C14 0.074(3) 0.073(3) 0.102(4) 0.017(3) 0.015(3) -0.020(3)
C25 0.128(4) 0.069(3) 0.063(3) -0.003(3) -0.025(3) -0.007(3)
C32 0.089(3) 0.051(3) 0.070(3) 0.000(2) 0.021(2) 0.003(2)
C3 0.110(4) 0.091(3) 0.048(2) -0.023(2) 0.019(2) -0.011(3)
C29 0.085(3) 0.059(3) 0.065(3) -0.005(2) 0.007(2) 0.013(2)
C2 0.109(4) 0.081(3) 0.049(2) -0.005(2) 0.001(2) -0.012(3)
C4 0.093(3) 0.052(3) 0.061(3) -0.013(2) 0.035(3) -0.007(2)
C24 0.172(6) 0.062(3) 0.048(3) -0.012(2) 0.006(3) 0.000(4)
C12 0.080(3) 0.056(3) 0.062(3) -0.009(2) 0.016(2) -0.014(2)
C23 0.135(5) 0.067(3) 0.052(3) -0.009(2) 0.020(3) 0.002(3)
C13 0.084(3) 0.063(3) 0.079(3) 0.000(2) 0.012(3) -0.013(2)
C30 0.096(3) 0.043(2) 0.083(3) -0.009(2) 0.012(3) 0.013(2)
O6 0.171(4) 0.192(5) 0.092(3) -0.035(3) -0.025(3) 0.010(4)
C11 0.087(4) 0.103(4) 0.104(4) 0.001(3) -0.017(3) 0.019(3)
C31 0.093(3) 0.047(3) 0.097(4) 0.005(2) 0.017(3) -0.004(2)
C20 0.070(3) 0.123(5) 0.106(4) -0.025(3) 0.023(3) 0.031(3)
C6 0.076(3) 0.078(3) 0.115(4) -0.016(3) 0.048(3) 0.000(3)
C8 0.057(3) 0.068(3) 0.123(4) -0.002(3) 0.015(3) 0.001(2)
C7 0.065(3) 0.091(4) 0.155(6) -0.022(4) 0.048(4) -0.006(3)
C1 0.094(4) 0.101(4) 0.082(3) -0.005(3) -0.013(3) 0.022(3)
O9 0.502(15) 0.179(6) 0.237(8) 0.107(6) -0.161(9) -0.146(8)
O7 0.235(6) 0.370(10) 0.155(5) -0.115(6) -0.066(5) 0.192(7)
O8 0.166(5) 0.512(14) 0.203(6) -0.192(8) 0.092(5) -0.170(7)
C19 0.083(4) 0.129(5) 0.130(5) -0.015(4) 0.000(3) 0.045(3)
C18 0.102(4) 0.121(5) 0.088(4) 0.002(3) -0.020(3) 0.030(3)
C28 0.084(4) 0.094(4) 0.120(4) -0.013(3) -0.035(3) -0.004(3)
O5 0.164(4) 0.094(3) 0.129(3) -0.007(3) 0.040(3) -0.005(3)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 2.010(3) . ?
Ni1 O1 2.032(2) . ?
Ni1 N13 2.088(3) . ?
Ni1 N7 2.099(3) . ?
Ni1 N1 2.144(4) . ?
Ni1 N3 2.158(3) . ?
Ni1 Na1 3.5996(16) . ?
Ni2 N9 2.009(3) . ?
Ni2 O3 2.011(2) . ?
Ni2 N14 2.086(3) . ?
Ni2 N6 2.124(3) . ?
Ni2 N8 2.142(4) . ?
Ni2 N10 2.183(3) . ?
Cl1 O9 1.278(6) . ?
Cl1 O8 1.291(6) . ?
Cl1 O7 1.313(5) . ?
Cl1 O6 1.435(4) . ?
Na1 O3 2.290(3) . ?
Na1 O1 2.294(3) . ?
Na1 O5 2.331(5) . ?
Na1 O2 2.412(3) . ?
Na1 O4 2.445(3) . ?
Na1 C27 3.012(4) . ?
Na1 C26 3.119(4) . ?
Na1 H5A 2.6340 . ?
O1 C10 1.307(4) . ?
O3 C27 1.299(4) . ?
O2 C9 1.377(5) . ?
O2 C11 1.410(5) . ?
O4 C26 1.369(5) . ?
O4 C28 1.434(5) . ?
N13 N12 1.310(4) . ?
N13 N14 1.348(4) . ?
N10 C29 1.320(5) . ?
N10 C33 1.341(4) . ?
N6 N5 1.310(4) . ?
N6 N7 1.341(4) . ?
N2 C4 1.282(5) . ?
N2 C3 1.468(5) . ?
N14 C34 1.325(4) . ?
N3 C12 1.326(5) . ?
N3 C16 1.349(4) . ?
C34 N11 1.330(5) . ?
C34 C33 1.456(5) . ?
N7 C17 1.324(4) . ?
N9 C21 1.272(5) . ?
N9 C20 1.468(5) . ?
N1 C1 1.457(6) . ?
N1 C2 1.479(5) . ?
N1 H1N 0.92(5) . ?
N4 C17 1.314(5) . ?
N4 N5 1.345(5) . ?
N12 N11 1.362(4) . ?
C27 C26 1.411(5) . ?
C27 C22 1.434(5) . ?
C5 C6 1.410(6) . ?
C5 C10 1.427(5) . ?
C5 C4 1.428(6) . ?
C16 C15 1.368(5) . ?
C16 C17 1.470(5) . ?
N8 C18 1.477(6) . ?
N8 C19 1.478(6) . ?
N8 H8N 0.79(5) . ?
C33 C32 1.383(5) . ?
C22 C23 1.394(6) . ?
C22 C21 1.433(6) . ?
C9 C8 1.383(6) . ?
C9 C10 1.408(6) . ?
C26 C25 1.382(6) . ?
C21 H21 0.9500 . ?
C15 C14 1.364(6) . ?
C15 H15 0.9500 . ?
C14 C13 1.363(6) . ?
C14 H14 0.9500 . ?
C25 C24 1.367(7) . ?
C25 H25 0.9500 . ?
C32 C31 1.372(6) . ?
C32 H32 0.9500 . ?
C3 C2 1.518(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C29 C30 1.357(6) . ?
C29 H29 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4 0.9500 . ?
C24 C23 1.345(7) . ?
C24 H24 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C30 C31 1.376(6) . ?
C30 H30 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31 0.9500 . ?
C20 C19 1.512(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C6 C7 1.348(7) . ?
C6 H6 0.9500 . ?
C8 C7 1.383(7) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 H5A 0.8025 . ?
O5 H5B 0.6761 . ?

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
N2 Ni1 O1 90.46(12) . . ?
N2 Ni1 N13 93.81(11) . . ?
O1 Ni1 N13 88.17(11) . . ?
N2 Ni1 N7 173.13(12) . . ?
O1 Ni1 N7 93.34(10) . . ?
N13 Ni1 N7 92.03(11) . . ?
N2 Ni1 N1 81.70(14) . . ?
O1 Ni1 N1 172.13(12) . . ?
N13 Ni1 N1 93.08(14) . . ?
N7 Ni1 N1 94.38(12) . . ?
N2 Ni1 N3 96.13(12) . . ?
O1 Ni1 N3 89.72(11) . . ?
N13 Ni1 N3 169.85(11) . . ?
N7 Ni1 N3 78.19(11) . . ?
N1 Ni1 N3 90.37(13) . . ?
N2 Ni1 Na1 124.79(10) . . ?
O1 Ni1 Na1 36.06(7) . . ?
N13 Ni1 Na1 76.64(9) . . ?
N7 Ni1 Na1 60.23(8) . . ?
N1 Ni1 Na1 151.63(10) . . ?
N3 Ni1 Na1 95.92(9) . . ?
N9 Ni2 O3 90.24(12) . . ?
N9 Ni2 N14 173.29(13) . . ?
O3 Ni2 N14 92.10(10) . . ?
N9 Ni2 N6 94.17(13) . . ?
O3 Ni2 N6 88.69(11) . . ?
N14 Ni2 N6 92.18(11) . . ?
N9 Ni2 N8 82.01(15) . . ?
O3 Ni2 N8 172.08(13) . . ?
N14 Ni2 N8 95.44(13) . . ?
N6 Ni2 N8 93.45(19) . . ?
N9 Ni2 N10 95.82(13) . . ?
O3 Ni2 N10 89.30(11) . . ?
N14 Ni2 N10 77.92(11) . . ?
N6 Ni2 N10 169.82(11) . . ?
N8 Ni2 N10 89.90(19) . . ?
O9 Cl1 O8 99.1(6) . . ?
O9 Cl1 O7 104.0(6) . . ?
O8 Cl1 O7 112.2(5) . . ?
O9 Cl1 O6 109.2(4) . . ?
O8 Cl1 O6 116.3(3) . . ?
O7 Cl1 O6 114.1(3) . . ?
O3 Na1 O1 126.51(11) . . ?
O3 Na1 O5 100.20(13) . . ?
O1 Na1 O5 113.60(17) . . ?
O3 Na1 O2 150.45(12) . . ?
O1 Na1 O2 67.50(10) . . ?
O5 Na1 O2 95.24(13) . . ?
O3 Na1 O4 66.20(10) . . ?
O1 Na1 O4 142.46(13) . . ?
O5 Na1 O4 95.46(18) . . ?
O2 Na1 O4 87.46(11) . . ?
O3 Na1 C27 23.73(9) . . ?
O1 Na1 C27 150.23(12) . . ?
O5 Na1 C27 85.28(15) . . ?
O2 Na1 C27 136.34(12) . . ?
O4 Na1 C27 49.22(10) . . ?
O3 Na1 C26 48.10(10) . . ?
O1 Na1 C26 163.16(13) . . ?
O5 Na1 C26 83.03(17) . . ?
O2 Na1 C26 110.01(12) . . ?
O4 Na1 C26 24.91(10) . . ?
C27 Na1 C26 26.55(10) . . ?
O3 Na1 Ni1 99.90(8) . . ?
O1 Na1 Ni1 31.43(7) . . ?
O5 Na1 Ni1 108.73(17) . . ?
O2 Na1 Ni1 98.75(8) . . ?
O4 Na1 Ni1 154.23(10) . . ?
C27 Na1 Ni1 122.47(9) . . ?
C26 Na1 Ni1 147.95(9) . . ?
O3 Na1 H5A 92.9 . . ?
O1 Na1 H5A 129.1 . . ?
O5 Na1 H5A 17.2 . . ?
O2 Na1 H5A 94.6 . . ?
O4 Na1 H5A 78.2 . . ?
C27 Na1 H5A 73.9 . . ?
C26 Na1 H5A 67.0 . . ?
Ni1 Na1 H5A 125.7 . . ?
C10 O1 Ni1 127.2(2) . . ?
C10 O1 Na1 118.4(2) . . ?
Ni1 O1 Na1 112.50(11) . . ?
C27 O3 Ni2 126.4(2) . . ?
C27 O3 Na1 111.1(2) . . ?
Ni2 O3 Na1 117.66(11) . . ?
C9 O2 C11 117.7(3) . . ?
C9 O2 Na1 114.2(2) . . ?
C11 O2 Na1 128.1(3) . . ?
C26 O4 C28 117.4(3) . . ?
C26 O4 Na1 106.3(2) . . ?
C28 O4 Na1 132.9(3) . . ?
N12 N13 N14 109.5(3) . . ?
N12 N13 Ni1 122.8(2) . . ?
N14 N13 Ni1 126.3(2) . . ?
C29 N10 C33 117.4(3) . . ?
C29 N10 Ni2 129.2(3) . . ?
C33 N10 Ni2 113.4(2) . . ?
N5 N6 N7 109.1(3) . . ?
N5 N6 Ni2 125.8(3) . . ?
N7 N6 Ni2 124.3(2) . . ?
C4 N2 C3 118.8(3) . . ?
C4 N2 Ni1 126.9(3) . . ?
C3 N2 Ni1 114.2(3) . . ?
C34 N14 N13 105.3(3) . . ?
C34 N14 Ni2 113.6(2) . . ?
N13 N14 Ni2 141.1(2) . . ?
C12 N3 C16 117.9(3) . . ?
C12 N3 Ni1 127.9(3) . . ?
C16 N3 Ni1 114.2(2) . . ?
N14 C34 N11 111.6(3) . . ?
N14 C34 C33 120.8(3) . . ?
N11 C34 C33 127.5(3) . . ?
C17 N7 N6 104.8(3) . . ?
C17 N7 Ni1 113.2(2) . . ?
N6 N7 Ni1 141.4(2) . . ?
C21 N9 C20 119.8(4) . . ?
C21 N9 Ni2 126.9(3) . . ?
C20 N9 Ni2 113.3(3) . . ?
C1 N1 C2 112.3(4) . . ?
C1 N1 Ni1 119.7(3) . . ?
C2 N1 Ni1 104.5(3) . . ?
C1 N1 H1N 103(3) . . ?
C2 N1 H1N 108(3) . . ?
Ni1 N1 H1N 109(3) . . ?
C17 N4 N5 104.9(3) . . ?
N13 N12 N11 108.7(3) . . ?
O3 C27 C26 118.5(3) . . ?
O3 C27 C22 125.1(4) . . ?
C26 C27 C22 116.4(4) . . ?
O3 C27 Na1 45.17(17) . . ?
C26 C27 Na1 81.0(2) . . ?
C22 C27 Na1 149.6(3) . . ?
C6 C5 C10 119.7(4) . . ?
C6 C5 C4 115.8(4) . . ?
C10 C5 C4 124.4(4) . . ?
N3 C16 C15 122.2(4) . . ?
N3 C16 C17 113.6(3) . . ?
C15 C16 C17 124.1(4) . . ?
C18 N8 C19 109.2(5) . . ?
C18 N8 Ni2 120.6(3) . . ?
C19 N8 Ni2 105.8(3) . . ?
C18 N8 H8N 106(5) . . ?
C19 N8 H8N 113(5) . . ?
Ni2 N8 H8N 102(5) . . ?
N10 C33 C32 122.9(3) . . ?
N10 C33 C34 114.2(3) . . ?
C32 C33 C34 123.0(3) . . ?
N4 C17 N7 112.1(4) . . ?
N4 C17 C16 127.4(4) . . ?
N7 C17 C16 120.5(3) . . ?
C23 C22 C21 117.1(4) . . ?
C23 C22 C27 119.8(4) . . ?
C21 C22 C27 123.1(4) . . ?
O2 C9 C8 123.1(4) . . ?
O2 C9 C10 114.4(3) . . ?
C8 C9 C10 122.5(4) . . ?
N6 N5 N4 109.1(3) . . ?
O1 C10 C9 119.2(3) . . ?
O1 C10 C5 124.3(4) . . ?
C9 C10 C5 116.5(4) . . ?
C34 N11 N12 104.8(3) . . ?
O4 C26 C25 125.2(4) . . ?
O4 C26 C27 113.9(3) . . ?
C25 C26 C27 120.9(4) . . ?
O4 C26 Na1 48.79(17) . . ?
C25 C26 Na1 153.4(3) . . ?
C27 C26 Na1 72.5(2) . . ?
N9 C21 C22 126.4(4) . . ?
N9 C21 H21 116.8 . . ?
C22 C21 H21 116.8 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C31 C32 C33 118.4(4) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N2 C3 C2 108.0(3) . . ?
N2 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N10 C29 C30 123.3(4) . . ?
N10 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
N1 C2 C3 108.5(4) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C4 C5 126.4(4) . . ?
N2 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N3 C12 C13 122.8(4) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C14 C13 C12 118.1(4) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
N9 C20 C19 106.9(4) . . ?
N9 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
N9 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N8 C19 C20 109.3(4) . . ?
N8 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N8 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N8 C18 H18A 109.5 . . ?
N8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Na1 O5 H5A 103.3 . . ?
Na1 O5 H5B 138.8 . . ?
H5A O5 H5B 116.8 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.67
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.056

# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.016 0.000 0.000 657 29 ' '
2 -0.019 0.500 0.500 657 29 ' '
_platon_squeeze_details          
;
SQUEEZE was used to remove the contributions of one solvent water molecule.
;


_database_code_depnum_ccdc_archive 'CCDC 960204'