# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H26 N6 Ni, 2(Cl O4)'
_chemical_formula_sum            'C10 H26 Cl2 N6 Ni O8'
_chemical_formula_weight         487.98

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'
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   P2(1)/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                   16.3018(5)
_cell_length_b                   8.6598(2)
_cell_length_c                   13.5660(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.177(4)
_cell_angle_gamma                90.00
_cell_volume                     1773.44(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3964
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      32.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7601
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur"3
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.1827
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11917
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3872
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'

_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)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3872
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
Cl1 Cl 0.90809(4) 0.18154(7) 0.29240(5) 0.02027(15) Uani 1 1 d . . .
Cl2 Cl 0.59903(4) 0.84667(7) 0.23164(5) 0.01796(14) Uani 1 1 d . . .
O1 O 0.81444(14) 0.1979(3) 0.24172(19) 0.0463(6) Uani 1 1 d . . .
O2 O 0.93277(16) 0.1705(3) 0.40567(17) 0.0526(7) Uani 1 1 d . . .
O3 O 0.95052(16) 0.3189(3) 0.2755(2) 0.0533(7) Uani 1 1 d . . .
O4 O 0.94061(16) 0.0530(3) 0.25341(19) 0.0472(6) Uani 1 1 d . . .
O5 O 0.56235(14) 0.7959(3) 0.12288(15) 0.0368(5) Uani 1 1 d . . .
O6 O 0.60407(16) 0.7206(2) 0.30242(18) 0.0422(6) Uani 1 1 d . . .
O7 O 0.68674(13) 0.9070(3) 0.25586(17) 0.0378(5) Uani 1 1 d . . .
O8 O 0.54434(13) 0.9642(2) 0.24939(15) 0.0258(4) Uani 1 1 d . . .
Ni1 Ni 0.747484(18) 0.50077(3) 0.25954(2) 0.01186(10) Uani 1 1 d . . .
N1 N 0.79837(13) 0.5385(3) 0.41110(15) 0.0149(4) Uani 1 1 d . . .
H1N H 0.7664(17) 0.617(3) 0.422(2) 0.012(6) Uiso 1 1 d . . .
N2 N 0.70710(14) 0.3514(2) 0.46318(15) 0.0181(4) Uani 1 1 d . . .
N3 N 0.64749(13) 0.3900(2) 0.26859(15) 0.0142(4) Uani 1 1 d . . .
H3N H 0.610(2) 0.467(4) 0.270(3) 0.043(10) Uiso 1 1 d . . .
N4 N 0.69641(13) 0.4636(3) 0.10792(15) 0.0143(4) Uani 1 1 d . . .
H4N H 0.7268(18) 0.393(4) 0.096(2) 0.017(7) Uiso 1 1 d . . .
N5 N 0.78870(13) 0.6468(2) 0.05583(15) 0.0171(4) Uani 1 1 d . . .
N6 N 0.84745(13) 0.6113(2) 0.25078(15) 0.0147(4) Uani 1 1 d . . .
H6N H 0.8830(18) 0.542(3) 0.246(2) 0.009(6) Uiso 1 1 d . . .
C1 C 0.79500(16) 0.4069(3) 0.48260(18) 0.0183(5) Uani 1 1 d . . .
H1B H 0.8309 0.3203 0.4730 0.022 Uiso 1 1 calc R . .
H1A H 0.8224 0.4413 0.5576 0.022 Uiso 1 1 calc R . .
C2 C 0.66496(16) 0.2809(3) 0.36038(18) 0.0165(5) Uani 1 1 d . . .
H2B H 0.6080 0.2354 0.3560 0.020 Uiso 1 1 calc R . .
H2A H 0.7029 0.1957 0.3535 0.020 Uiso 1 1 calc R . .
C3 C 0.60202(16) 0.3056(3) 0.16637(17) 0.0158(5) Uani 1 1 d . . .
H3B H 0.5404 0.2798 0.1573 0.019 Uiso 1 1 calc R . .
H3A H 0.6339 0.2088 0.1651 0.019 Uiso 1 1 calc R . .
C4 C 0.60293(15) 0.4138(3) 0.07924(17) 0.0161(5) Uani 1 1 d . . .
H4A H 0.5812 0.3602 0.0096 0.019 Uiso 1 1 calc R . .
H4B H 0.5645 0.5043 0.0745 0.019 Uiso 1 1 calc R . .
C5 C 0.70045(16) 0.5923(3) 0.03543(18) 0.0174(5) Uani 1 1 d . . .
H5B H 0.6738 0.5559 -0.0392 0.021 Uiso 1 1 calc R . .
H5A H 0.6642 0.6797 0.0432 0.021 Uiso 1 1 calc R . .
C6 C 0.82961(16) 0.7196(3) 0.15830(18) 0.0171(5) Uani 1 1 d . . .
H6B H 0.7906 0.8039 0.1641 0.021 Uiso 1 1 calc R . .
H6A H 0.8863 0.7665 0.1629 0.021 Uiso 1 1 calc R . .
C7 C 0.89337(16) 0.6952(3) 0.35294(18) 0.0189(5) Uani 1 1 d . . .
H7B H 0.8620 0.7926 0.3544 0.023 Uiso 1 1 calc R . .
H7A H 0.9551 0.7200 0.3621 0.023 Uiso 1 1 calc R . .
C8 C 0.89174(15) 0.5871(3) 0.43931(18) 0.0180(5) Uani 1 1 d . . .
H8B H 0.9297 0.4961 0.4437 0.022 Uiso 1 1 calc R . .
H8A H 0.9139 0.6402 0.5091 0.022 Uiso 1 1 calc R . .
C9 C 0.65165(17) 0.4614(3) 0.49319(19) 0.0214(6) Uani 1 1 d . . .
H9C H 0.6814 0.4895 0.5683 0.032 Uiso 1 1 calc R . .
H9B H 0.5944 0.4136 0.4821 0.032 Uiso 1 1 calc R . .
H9A H 0.6422 0.5543 0.4491 0.032 Uiso 1 1 calc R . .
C10 C 0.84434(17) 0.5337(3) 0.02961(19) 0.0209(5) Uani 1 1 d . . .
H10C H 0.8149 0.5014 -0.0447 0.031 Uiso 1 1 calc R . .
H10B H 0.8536 0.4436 0.0763 0.031 Uiso 1 1 calc R . .
H10A H 0.9017 0.5806 0.0398 0.031 Uiso 1 1 calc R . .


_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
Cl1 O4 1.419(2) . ?
Cl1 O1 1.425(2) . ?
Cl1 O3 1.437(2) . ?
Cl1 O2 1.437(2) . ?
Cl2 O8 1.4318(19) . ?
Cl2 O5 1.436(2) . ?
Cl2 O6 1.436(2) . ?
Cl2 O7 1.439(2) . ?
Ni1 N6 1.932(2) . ?
Ni1 N4 1.9325(19) . ?
Ni1 N1 1.9326(19) . ?
Ni1 N3 1.935(2) . ?
N1 C8 1.483(3) . ?
N1 C1 1.511(3) . ?
N1 H1N 0.90(3) . ?
N2 C2 1.437(3) . ?
N2 C1 1.438(3) . ?
N2 C9 1.473(3) . ?
N3 C3 1.494(3) . ?
N3 C2 1.502(3) . ?
N3 H3N 0.91(4) . ?
N4 C4 1.487(3) . ?
N4 C5 1.504(3) . ?
N4 H4N 0.84(3) . ?
N5 C5 1.438(3) . ?
N5 C6 1.440(3) . ?
N5 C10 1.467(3) . ?
N6 C7 1.492(3) . ?
N6 C6 1.504(3) . ?
N6 H6N 0.85(3) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.513(3) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C8 1.508(3) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cl1 O1 112.42(14) . . ?
O4 Cl1 O3 108.69(15) . . ?
O1 Cl1 O3 109.45(15) . . ?
O4 Cl1 O2 110.67(15) . . ?
O1 Cl1 O2 109.82(14) . . ?
O3 Cl1 O2 105.54(17) . . ?
O8 Cl2 O5 110.25(12) . . ?
O8 Cl2 O6 108.06(12) . . ?
O5 Cl2 O6 110.55(14) . . ?
O8 Cl2 O7 109.36(13) . . ?
O5 Cl2 O7 109.77(12) . . ?
O6 Cl2 O7 108.81(14) . . ?
N6 Ni1 N4 92.96(8) . . ?
N6 Ni1 N1 87.04(8) . . ?
N4 Ni1 N1 179.83(10) . . ?
N6 Ni1 N3 179.89(9) . . ?
N4 Ni1 N3 87.14(8) . . ?
N1 Ni1 N3 92.86(8) . . ?
C8 N1 C1 109.31(18) . . ?
C8 N1 Ni1 108.00(14) . . ?
C1 N1 Ni1 116.75(15) . . ?
C8 N1 H1N 110.2(17) . . ?
C1 N1 H1N 107.7(16) . . ?
Ni1 N1 H1N 104.8(16) . . ?
C2 N2 C1 113.44(18) . . ?
C2 N2 C9 115.1(2) . . ?
C1 N2 C9 114.0(2) . . ?
C3 N3 C2 109.53(19) . . ?
C3 N3 Ni1 108.57(14) . . ?
C2 N3 Ni1 117.63(15) . . ?
C3 N3 H3N 106(2) . . ?
C2 N3 H3N 111(2) . . ?
Ni1 N3 H3N 103(2) . . ?
C4 N4 C5 109.70(18) . . ?
C4 N4 Ni1 108.30(14) . . ?
C5 N4 Ni1 117.71(15) . . ?
C4 N4 H4N 111.0(19) . . ?
C5 N4 H4N 104.0(19) . . ?
Ni1 N4 H4N 105.9(19) . . ?
C5 N5 C6 113.24(18) . . ?
C5 N5 C10 113.5(2) . . ?
C6 N5 C10 115.00(19) . . ?
C7 N6 C6 110.03(19) . . ?
C7 N6 Ni1 108.87(14) . . ?
C6 N6 Ni1 117.27(15) . . ?
C7 N6 H6N 107.1(17) . . ?
C6 N6 H6N 107.2(17) . . ?
Ni1 N6 H6N 105.8(18) . . ?
N2 C1 N1 114.18(19) . . ?
N2 C1 H1B 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N2 C1 H1A 108.7 . . ?
N1 C1 H1A 108.7 . . ?
H1B C1 H1A 107.6 . . ?
N2 C2 N3 114.2(2) . . ?
N2 C2 H2B 108.7 . . ?
N3 C2 H2B 108.7 . . ?
N2 C2 H2A 108.7 . . ?
N3 C2 H2A 108.7 . . ?
H2B C2 H2A 107.6 . . ?
N3 C3 C4 105.92(19) . . ?
N3 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N3 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
H3B C3 H3A 108.7 . . ?
N4 C4 C3 106.64(18) . . ?
N4 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
N4 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N5 C5 N4 113.89(19) . . ?
N5 C5 H5B 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N5 C5 H5A 108.8 . . ?
N4 C5 H5A 108.8 . . ?
H5B C5 H5A 107.7 . . ?
N5 C6 N6 113.9(2) . . ?
N5 C6 H6B 108.8 . . ?
N6 C6 H6B 108.8 . . ?
N5 C6 H6A 108.8 . . ?
N6 C6 H6A 108.8 . . ?
H6B C6 H6A 107.7 . . ?
N6 C7 C8 105.6(2) . . ?
N6 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
N6 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
H7B C7 H7A 108.7 . . ?
N1 C8 C7 107.04(19) . . ?
N1 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
N1 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
H8B C8 H8A 108.6 . . ?
N2 C9 H9C 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
N2 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
N5 C10 H10C 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
N5 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ni1 N1 C8 -15.36(17) . . . . ?
N3 Ni1 N1 C8 164.61(17) . . . . ?
N6 Ni1 N1 C1 -138.94(18) . . . . ?
N3 Ni1 N1 C1 41.03(17) . . . . ?
N4 Ni1 N3 C3 14.34(16) . . . . ?
N1 Ni1 N3 C3 -165.83(16) . . . . ?
N4 Ni1 N3 C2 139.36(17) . . . . ?
N1 Ni1 N3 C2 -40.82(17) . . . . ?
N6 Ni1 N4 C4 -165.06(17) . . . . ?
N3 Ni1 N4 C4 14.98(16) . . . . ?
N6 Ni1 N4 C5 -39.98(18) . . . . ?
N3 Ni1 N4 C5 140.05(18) . . . . ?
N4 Ni1 N6 C7 165.92(17) . . . . ?
N1 Ni1 N6 C7 -13.91(17) . . . . ?
N4 Ni1 N6 C6 40.24(18) . . . . ?
N1 Ni1 N6 C6 -139.59(18) . . . . ?
C2 N2 C1 N1 65.6(3) . . . . ?
C9 N2 C1 N1 -68.7(3) . . . . ?
C8 N1 C1 N2 179.26(19) . . . . ?
Ni1 N1 C1 N2 -57.8(2) . . . . ?
C1 N2 C2 N3 -64.7(3) . . . . ?
C9 N2 C2 N3 69.0(3) . . . . ?
C3 N3 C2 N2 -178.79(19) . . . . ?
Ni1 N3 C2 N2 56.7(2) . . . . ?
C2 N3 C3 C4 -169.39(18) . . . . ?
Ni1 N3 C3 C4 -39.7(2) . . . . ?
C5 N4 C4 C3 -170.27(19) . . . . ?
Ni1 N4 C4 C3 -40.6(2) . . . . ?
N3 C3 C4 N4 52.3(2) . . . . ?
C6 N5 C5 N4 -65.5(3) . . . . ?
C10 N5 C5 N4 68.0(3) . . . . ?
C4 N4 C5 N5 -179.02(19) . . . . ?
Ni1 N4 C5 N5 56.6(2) . . . . ?
C5 N5 C6 N6 66.1(3) . . . . ?
C10 N5 C6 N6 -66.7(3) . . . . ?
C7 N6 C6 N5 177.47(19) . . . . ?
Ni1 N6 C6 N5 -57.4(2) . . . . ?
C6 N6 C7 C8 169.07(19) . . . . ?
Ni1 N6 C7 C8 39.3(2) . . . . ?
C1 N1 C8 C7 169.0(2) . . . . ?
Ni1 N1 C8 C7 41.1(2) . . . . ?
N6 C7 C8 N1 -52.3(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
N3 H3N O8 0.91(4) 2.43(4) 3.110(3) 132(3) 2_645
N3 H3N O6 0.91(4) 2.25(4) 3.025(3) 143(3) .
N6 H6N O3 0.85(3) 2.19(3) 2.987(3) 156(2) .
N1 H1N N5 0.90(3) 2.67(3) 3.397(3) 138(2) 4_576
N4 H4N N2 0.84(3) 2.72(3) 3.403(3) 140(2) 4_565

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 933480'
#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C161 H265 N27 Ni3 O34'
_chemical_formula_weight         3299.13

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9588(4)
_cell_length_b                   15.3239(5)
_cell_length_c                   24.3358(9)
_cell_angle_alpha                78.225(3)
_cell_angle_beta                 84.909(3)
_cell_angle_gamma                70.031(3)
_cell_volume                     4445.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17930
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      32.2

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8918
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur"3
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.1827
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43396
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15046
_reflns_number_gt                10134
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr  1 2005,17:53:34)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'

_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)+(0.1748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15046
_refine_ls_number_parameters     1115
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001

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 0.75811(4) -0.18058(3) 0.64632(2) 0.03710(12) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 0.5000 0.02648(14) Uani 1 2 d S . .
O1 O 0.79780(16) 0.44218(14) 0.70340(8) 0.0227(5) Uani 1 1 d . . .
O2 O 0.61534(16) 0.35131(14) 0.72204(8) 0.0231(5) Uani 1 1 d . . .
O3 O 0.51063(18) 0.33645(16) 0.62961(10) 0.0336(6) Uani 1 1 d . . .
O4 O 0.52059(19) 0.47672(16) 0.58706(9) 0.0351(6) Uani 1 1 d . . .
O5 O 0.75103(17) 0.14574(14) 0.69911(9) 0.0257(5) Uani 1 1 d . . .
O6 O 0.8417(3) 0.0250(2) 0.61722(13) 0.0623(9) Uani 1 1 d . . .
O7 O 0.7209(2) -0.04234(18) 0.65962(12) 0.0482(7) Uani 1 1 d . . .
O8 O 0.91851(16) 0.22362(14) 0.70067(9) 0.0250(5) Uani 1 1 d . . .
O9 O 0.8746(2) 0.3218(3) 0.55828(13) 0.0745(12) Uani 1 1 d . . .
O10 O 0.76042(19) 0.31247(19) 0.62805(11) 0.0429(7) Uani 1 1 d . . .
H10A H 0.7631 0.2925 0.6629 0.064 Uiso 1 1 calc R . .
O11 O 0.7952(2) -0.32477(16) 0.63581(11) 0.0415(7) Uani 1 1 d . . .
O12 O 0.65792(19) -0.37082(17) 0.67832(12) 0.0436(7) Uani 1 1 d . . .
N1L N 0.6368(3) -0.1899(2) 0.70632(16) 0.0505(9) Uani 1 1 d . . .
H1LC H 0.6371 -0.2519 0.7132 0.061 Uiso 1 1 calc R . .
N2L N 0.7625(4) -0.2220(3) 0.78278(17) 0.0672(12) Uani 1 1 d . . .
N3L N 0.8836(3) -0.2306(2) 0.70085(17) 0.0552(10) Uani 1 1 d . . .
H3LC H 0.9043 -0.2962 0.7077 0.066 Uiso 1 1 calc R . .
N4L N 0.8726(3) -0.1632(2) 0.58548(16) 0.0525(10) Uani 1 1 d . . .
H4LC H 0.8681 -0.1000 0.5793 0.063 Uiso 1 1 calc R . .
N5L N 0.7450(4) -0.1318(3) 0.50858(16) 0.0645(12) Uani 1 1 d . . .
N6L N 0.6290(3) -0.1251(2) 0.59169(16) 0.0514(10) Uani 1 1 d . . .
H6LC H 0.6120 -0.0598 0.5844 0.062 Uiso 1 1 calc R . .
N7L N 0.5378(2) 0.6216(2) 0.49459(13) 0.0360(7) Uani 1 1 d . . .
H7N H 0.5215 0.6567 0.4586 0.043 Uiso 1 1 calc R . .
N8L N 0.6657(2) 0.4334(2) 0.48884(13) 0.0377(8) Uani 1 1 d . . .
H8LC H 0.6959 0.4014 0.5235 0.045 Uiso 1 1 calc R . .
N9L N 0.3585(3) 0.7087(2) 0.53195(13) 0.0422(9) Uani 1 1 d . . .
C1 C 0.9383(2) 0.3871(2) 0.77358(13) 0.0225(7) Uani 1 1 d . . .
C2 C 0.9664(2) 0.3867(2) 0.82768(14) 0.0280(8) Uani 1 1 d . . .
H2 H 1.0416 0.3607 0.8374 0.034 Uiso 1 1 calc R . .
C3 C 0.8891(3) 0.4227(2) 0.86808(14) 0.0316(8) Uani 1 1 d . . .
C4 C 0.7792(2) 0.4563(2) 0.85228(14) 0.0272(8) Uani 1 1 d . . .
H4 H 0.7240 0.4772 0.8796 0.033 Uiso 1 1 calc R . .
C5 C 0.7469(2) 0.4607(2) 0.79868(13) 0.0232(7) Uani 1 1 d . . .
C6 C 0.8277(2) 0.4315(2) 0.75845(13) 0.0218(7) Uani 1 1 d . . .
C7 C 0.6257(2) 0.4949(2) 0.78608(14) 0.0238(7) Uani 1 1 d . . .
H7A H 0.6159 0.5156 0.7450 0.029 Uiso 1 1 calc R . .
H7B H 0.5873 0.5501 0.8041 0.029 Uiso 1 1 calc R . .
C8 C 0.5746(2) 0.4179(2) 0.80729(13) 0.0231(7) Uani 1 1 d . . .
C9 C 0.5306(2) 0.4111(2) 0.86270(14) 0.0255(8) Uani 1 1 d . . .
H9 H 0.5265 0.4587 0.8832 0.031 Uiso 1 1 calc R . .
C10 C 0.4934(2) 0.3378(2) 0.88813(14) 0.0279(8) Uani 1 1 d . . .
C11 C 0.5006(2) 0.2696(2) 0.85683(14) 0.0276(8) Uani 1 1 d . . .
H11 H 0.4754 0.2186 0.8734 0.033 Uiso 1 1 calc R . .
C12 C 0.5431(2) 0.2728(2) 0.80209(13) 0.0249(7) Uani 1 1 d . . .
C13 C 0.5759(2) 0.3500(2) 0.77683(12) 0.0213(7) Uani 1 1 d . . .
C14 C 0.5578(3) 0.1932(2) 0.77071(14) 0.0272(8) Uani 1 1 d . . .
H14A H 0.5607 0.2169 0.7298 0.033 Uiso 1 1 calc R . .
H14B H 0.4945 0.1701 0.7790 0.033 Uiso 1 1 calc R . .
C15 C 0.6632(2) 0.1127(2) 0.78822(13) 0.0261(7) Uani 1 1 d . . .
C16 C 0.6697(3) 0.0547(2) 0.84097(14) 0.0277(8) Uani 1 1 d . . .
H16 H 0.6046 0.0619 0.8635 0.033 Uiso 1 1 calc R . .
C17 C 0.7656(3) -0.0122(2) 0.86196(14) 0.0294(8) Uani 1 1 d . A .
C18 C 0.8604(3) -0.0194(2) 0.82818(15) 0.0312(8) Uani 1 1 d . . .
H18 H 0.9286 -0.0631 0.8423 0.037 Uiso 1 1 calc R . .
C19 C 0.8587(2) 0.0349(2) 0.77510(15) 0.0277(8) Uani 1 1 d . . .
C20 C 0.7568(2) 0.0980(2) 0.75417(13) 0.0241(7) Uani 1 1 d . . .
C21 C 0.9653(3) 0.0245(2) 0.74084(15) 0.0302(8) Uani 1 1 d . . .
H21A H 0.9479 0.0463 0.7005 0.036 Uiso 1 1 calc R . .
H21B H 1.0110 -0.0431 0.7463 0.036 Uiso 1 1 calc R . .
C22 C 1.0309(2) 0.0810(2) 0.75738(14) 0.0263(8) Uani 1 1 d . . .
C23 C 1.1190(3) 0.0370(2) 0.79337(14) 0.0300(8) Uani 1 1 d . . .
H23 H 1.1381 -0.0290 0.8074 0.036 Uiso 1 1 calc R . .
C24 C 1.1805(2) 0.0866(2) 0.80967(13) 0.0267(8) Uani 1 1 d . . .
C25 C 1.1484(2) 0.1835(2) 0.78982(13) 0.0248(7) Uani 1 1 d . . .
H25 H 1.1877 0.2187 0.8013 0.030 Uiso 1 1 calc R . .
C26 C 1.0610(2) 0.2308(2) 0.75384(13) 0.0240(8) Uani 1 1 d . . .
C27 C 1.0046(2) 0.1777(2) 0.73733(13) 0.0222(7) Uani 1 1 d . . .
C28 C 1.0255(2) 0.3367(2) 0.73455(13) 0.0227(7) Uani 1 1 d . . .
H28A H 0.9964 0.3533 0.6962 0.027 Uiso 1 1 calc R . .
H28B H 1.0899 0.3579 0.7332 0.027 Uiso 1 1 calc R . .
C29 C 0.9266(3) 0.4295(3) 0.92444(16) 0.0403(9) Uani 1 1 d . . .
C30 C 0.9901(4) 0.5008(4) 0.9132(2) 0.0776(14) Uani 1 1 d . . .
H30A H 1.0362 0.4921 0.8793 0.116 Uiso 1 1 calc R . .
H30B H 1.0365 0.4900 0.9453 0.116 Uiso 1 1 calc R . .
H30C H 0.9377 0.5653 0.9081 0.116 Uiso 1 1 calc R . .
C31 C 0.8316(4) 0.4550(4) 0.96566(19) 0.0782(16) Uani 1 1 d . . .
H31A H 0.7940 0.4081 0.9711 0.117 Uiso 1 1 calc R . .
H31B H 0.7800 0.5176 0.9509 0.117 Uiso 1 1 calc R . .
H31C H 0.8593 0.4558 1.0017 0.117 Uiso 1 1 calc R . .
C32 C 1.0084(4) 0.3338(4) 0.95199(19) 0.0661(15) Uani 1 1 d . . .
H32A H 0.9753 0.2843 0.9553 0.099 Uiso 1 1 calc R . .
H32B H 1.0263 0.3381 0.9894 0.099 Uiso 1 1 calc R . .
H32C H 1.0757 0.3185 0.9288 0.099 Uiso 1 1 calc R . .
C33 C 0.4422(3) 0.3308(3) 0.94763(16) 0.0394(9) Uani 1 1 d . . .
C34 C 0.4594(4) 0.4024(3) 0.97872(16) 0.0512(12) Uani 1 1 d . . .
H34A H 0.5380 0.3931 0.9794 0.077 Uiso 1 1 calc R . .
H34B H 0.4306 0.3932 1.0173 0.077 Uiso 1 1 calc R . .
H34C H 0.4206 0.4668 0.9593 0.077 Uiso 1 1 calc R . .
C35 C 0.3205(3) 0.3491(3) 0.94406(18) 0.0533(12) Uani 1 1 d . . .
H35A H 0.2891 0.3384 0.9820 0.080 Uiso 1 1 calc R . .
H35B H 0.3090 0.3062 0.9223 0.080 Uiso 1 1 calc R . .
H35C H 0.2845 0.4146 0.9256 0.080 Uiso 1 1 calc R . .
C36 C 0.4945(3) 0.2313(3) 0.98227(17) 0.0508(12) Uani 1 1 d . . .
H36A H 0.5729 0.2192 0.9864 0.076 Uiso 1 1 calc R . .
H36B H 0.4851 0.1843 0.9630 0.076 Uiso 1 1 calc R . .
H36C H 0.4587 0.2270 1.0195 0.076 Uiso 1 1 calc R . .
C37 C 0.7688(3) -0.0783(3) 0.91944(16) 0.0406(10) Uani 1 1 d . . .
C38A C 0.6556(5) -0.0516(5) 0.9522(3) 0.0464(19) Uani 0.60 1 d P A 1
H38A H 0.6349 0.0137 0.9580 0.070 Uiso 0.60 1 calc PR A 1
H38B H 0.6621 -0.0942 0.9887 0.070 Uiso 0.60 1 calc PR A 1
H38C H 0.5991 -0.0575 0.9304 0.070 Uiso 0.60 1 calc PR A 1
C39A C 0.7976(6) -0.1781(4) 0.9124(3) 0.0451(17) Uani 0.60 1 d P A 1
H39A H 0.7436 -0.1831 0.8885 0.068 Uiso 0.60 1 calc PR A 1
H39B H 0.7973 -0.2185 0.9492 0.068 Uiso 0.60 1 calc PR A 1
H39C H 0.8708 -0.1986 0.8949 0.068 Uiso 0.60 1 calc PR A 1
C40A C 0.8504(5) -0.0714(5) 0.9582(2) 0.0398(16) Uani 0.60 1 d P A 1
H40A H 0.8311 -0.0058 0.9632 0.060 Uiso 0.60 1 calc PR A 1
H40B H 0.9245 -0.0920 0.9417 0.060 Uiso 0.60 1 calc PR A 1
H40C H 0.8482 -0.1120 0.9948 0.060 Uiso 0.60 1 calc PR A 1
C38B C 0.7373(16) -0.0190(9) 0.9615(5) 0.086(6) Uani 0.40 1 d P A 2
H38D H 0.6619 0.0242 0.9550 0.128 Uiso 0.40 1 calc PR A 2
H38E H 0.7870 0.0176 0.9590 0.128 Uiso 0.40 1 calc PR A 2
H38F H 0.7415 -0.0586 0.9989 0.128 Uiso 0.40 1 calc PR A 2
C39B C 0.6905(10) -0.1302(9) 0.9146(5) 0.075(4) Uani 0.40 1 d P A 2
H39D H 0.6242 -0.0858 0.8955 0.112 Uiso 0.40 1 calc PR A 2
H39E H 0.6706 -0.1582 0.9522 0.112 Uiso 0.40 1 calc PR A 2
H39F H 0.7261 -0.1803 0.8929 0.112 Uiso 0.40 1 calc PR A 2
C40B C 0.8781(11) -0.1519(9) 0.9269(5) 0.070(4) Uani 0.40 1 d P A 2
H40D H 0.9339 -0.1262 0.9075 0.105 Uiso 0.40 1 calc PR A 2
H40E H 0.8787 -0.2060 0.9111 0.105 Uiso 0.40 1 calc PR A 2
H40F H 0.8941 -0.1724 0.9670 0.105 Uiso 0.40 1 calc PR A 2
C41 C 1.2828(3) 0.0348(3) 0.84604(15) 0.0356(9) Uani 1 1 d . . .
C42 C 1.2627(4) -0.0423(3) 0.8926(2) 0.0618(13) Uani 1 1 d . . .
H42A H 1.2498 -0.0903 0.8756 0.093 Uiso 1 1 calc R . .
H42B H 1.1983 -0.0140 0.9154 0.093 Uiso 1 1 calc R . .
H42C H 1.3272 -0.0717 0.9164 0.093 Uiso 1 1 calc R . .
C43 C 1.3119(3) 0.1028(3) 0.87556(17) 0.0462(11) Uani 1 1 d . . .
H43A H 1.3299 0.1513 0.8473 0.069 Uiso 1 1 calc R . .
H43B H 1.3752 0.0674 0.8995 0.069 Uiso 1 1 calc R . .
H43C H 1.2490 0.1330 0.8986 0.069 Uiso 1 1 calc R . .
C44 C 1.3787(3) -0.0035(4) 0.8076(2) 0.0683(15) Uani 1 1 d . . .
H44A H 1.3649 -0.0502 0.7897 0.102 Uiso 1 1 calc R . .
H44B H 1.4458 -0.0336 0.8295 0.102 Uiso 1 1 calc R . .
H44C H 1.3875 0.0484 0.7787 0.102 Uiso 1 1 calc R . .
C45 C 0.8309(3) 0.5124(2) 0.66477(14) 0.0310(8) Uani 1 1 d . . .
H45A H 0.8398 0.4957 0.6270 0.037 Uiso 1 1 calc R . .
H45B H 0.9038 0.5097 0.6759 0.037 Uiso 1 1 calc R . .
C46 C 0.5622(2) 0.4338(2) 0.68104(13) 0.0237(7) Uani 1 1 d . . .
H46A H 0.6125 0.4710 0.6700 0.028 Uiso 1 1 calc R . .
H46B H 0.4958 0.4738 0.6986 0.028 Uiso 1 1 calc R . .
C47 C 0.5295(2) 0.4111(2) 0.62876(13) 0.0246(8) Uani 1 1 d . . .
C48 C 0.6895(3) 0.1147(2) 0.66439(15) 0.0336(8) Uani 1 1 d . . .
H48A H 0.6619 0.1652 0.6313 0.040 Uiso 1 1 calc R . .
H48B H 0.6251 0.1043 0.6862 0.040 Uiso 1 1 calc R . .
C49 C 0.7581(3) 0.0251(3) 0.64466(15) 0.0369(9) Uani 1 1 d . . .
C50 C 0.9529(3) 0.2246(3) 0.64318(15) 0.0351(9) Uani 1 1 d . . .
H50A H 0.9743 0.1600 0.6349 0.042 Uiso 1 1 calc R . .
H50B H 1.0174 0.2463 0.6358 0.042 Uiso 1 1 calc R . .
C51 C 0.8605(3) 0.2899(3) 0.60627(14) 0.0334(9) Uani 1 1 d . . .
C52 C 0.7533(3) -0.3862(2) 0.66046(14) 0.0296(8) Uani 1 1 d . . .
C1L C 0.6567(4) -0.1684(3) 0.7609(2) 0.0639(14) Uani 1 1 d . . .
H1LA H 0.6474 -0.1004 0.7556 0.077 Uiso 1 1 calc R . .
H1LB H 0.6004 -0.1807 0.7887 0.077 Uiso 1 1 calc R . .
C2L C 0.8558(4) -0.2007(3) 0.7554(2) 0.0651(14) Uani 1 1 d . . .
H2LA H 0.9198 -0.2321 0.7801 0.078 Uiso 1 1 calc R . .
H2LB H 0.8407 -0.1316 0.7498 0.078 Uiso 1 1 calc R . .
C3L C 0.9778(4) -0.2043(3) 0.6692(3) 0.0686(16) Uani 1 1 d . . .
H3LA H 0.9682 -0.1374 0.6694 0.082 Uiso 1 1 calc R . .
H3LB H 1.0482 -0.2445 0.6872 0.082 Uiso 1 1 calc R . .
C4L C 0.9787(4) -0.2188(4) 0.6100(3) 0.0701(16) Uani 1 1 d . . .
H4LA H 1.0373 -0.1990 0.5877 0.084 Uiso 1 1 calc R . .
H4LB H 0.9937 -0.2865 0.6097 0.084 Uiso 1 1 calc R . .
C5L C 0.8533(4) -0.1838(3) 0.5307(2) 0.0645(14) Uani 1 1 d . . .
H5LA H 0.9084 -0.1693 0.5028 0.077 Uiso 1 1 calc R . .
H5LB H 0.8652 -0.2522 0.5354 0.077 Uiso 1 1 calc R . .
C6L C 0.6534(4) -0.1567(3) 0.5375(2) 0.0561(12) Uani 1 1 d . . .
H6LA H 0.6710 -0.2261 0.5438 0.067 Uiso 1 1 calc R . .
H6LB H 0.5877 -0.1272 0.5138 0.067 Uiso 1 1 calc R . .
C7L C 0.5339(3) -0.1463(3) 0.6232(2) 0.0522(12) Uani 1 1 d . . .
H7LA H 0.4647 -0.1046 0.6046 0.063 Uiso 1 1 calc R . .
H7LB H 0.5402 -0.2126 0.6235 0.063 Uiso 1 1 calc R . .
C8L C 0.5325(4) -0.1309(3) 0.6817(2) 0.0615(14) Uani 1 1 d . . .
H8LA H 0.5212 -0.0636 0.6816 0.074 Uiso 1 1 calc R . .
H8LB H 0.4719 -0.1478 0.7038 0.074 Uiso 1 1 calc R . .
C9L C 0.7796(5) -0.3221(4) 0.8008(2) 0.0814(18) Uani 1 1 d . . .
H9LA H 0.7232 -0.3308 0.8290 0.122 Uiso 1 1 calc R . .
H9LB H 0.8524 -0.3538 0.8172 0.122 Uiso 1 1 calc R . .
H9LC H 0.7746 -0.3493 0.7685 0.122 Uiso 1 1 calc R . .
C10L C 0.7242(6) -0.0306(4) 0.4917(2) 0.0797(17) Uani 1 1 d . . .
H10B H 0.6613 -0.0028 0.4667 0.120 Uiso 1 1 calc R . .
H10C H 0.7892 -0.0197 0.4719 0.120 Uiso 1 1 calc R . .
H10D H 0.7082 -0.0012 0.5250 0.120 Uiso 1 1 calc R . .
C11L C 0.7092(3) 0.5120(3) 0.4683(2) 0.0517(12) Uani 1 1 d . . .
H11B H 0.6936 0.5361 0.4279 0.062 Uiso 1 1 calc R . .
H11C H 0.7898 0.4889 0.4727 0.062 Uiso 1 1 calc R . .
C12L C 0.6569(3) 0.5904(3) 0.50080(19) 0.0470(10) Uani 1 1 d . . .
H12A H 0.6756 0.5676 0.5409 0.056 Uiso 1 1 calc R . .
H12B H 0.6844 0.6438 0.4863 0.056 Uiso 1 1 calc R . .
C13L C 0.4748(3) 0.6825(3) 0.53529(16) 0.0424(10) Uani 1 1 d . . .
H13A H 0.4970 0.6484 0.5738 0.051 Uiso 1 1 calc R . .
H13B H 0.4950 0.7406 0.5286 0.051 Uiso 1 1 calc R . .
C14L C 0.3103(3) 0.6346(3) 0.54951(17) 0.0460(11) Uani 1 1 d . . .
H14C H 0.2297 0.6641 0.5529 0.055 Uiso 1 1 calc R . .
H14D H 0.3376 0.5997 0.5872 0.055 Uiso 1 1 calc R . .
C15L C 0.3125(4) 0.7743(3) 0.48109(18) 0.0541(13) Uani 1 1 d . . .
H15A H 0.3481 0.8227 0.4722 0.081 Uiso 1 1 calc R . .
H15B H 0.2334 0.8045 0.4868 0.081 Uiso 1 1 calc R . .
H15C H 0.3250 0.7399 0.4500 0.081 Uiso 1 1 calc R . .
O1SA O 0.8340(3) 0.1817(4) 1.01207(6) 0.1472(19) Uani 1 1 d D . .
N1SA N 0.86009(9) 0.17849(15) 0.91921(4) 0.0377(8) Uani 1 1 d D . .
C1SA C 0.8003(2) 0.2082(2) 0.96468(5) 0.0917(16) Uani 1 1 d D . .
H1SA H 0.7282 0.2523 0.9589 0.110 Uiso 1 1 calc R . .
C2SA C 0.97257(13) 0.1128(2) 0.9220(2) 0.0622(15) Uani 1 1 d D . .
H2SA H 0.9952 0.0925 0.9613 0.093 Uiso 1 1 calc R . .
H2SB H 1.0216 0.1443 0.9003 0.093 Uiso 1 1 calc R . .
H2SC H 0.9764 0.0577 0.9064 0.093 Uiso 1 1 calc R . .
C3SA C 0.8150(2) 0.2151(3) 0.86304(7) 0.0526(12) Uani 1 1 d D . .
H3SA H 0.7391 0.2572 0.8656 0.079 Uiso 1 1 calc R . .
H3SB H 0.8164 0.1623 0.8456 0.079 Uiso 1 1 calc R . .
H3SC H 0.8592 0.2502 0.8401 0.079 Uiso 1 1 calc R . .
O1SB O 0.4843(3) 0.07957(10) 0.58062(10) 0.0766(12) Uani 1 1 d D . .
N1SB N 0.34646(8) 0.16249(7) 0.63352(8) 0.0572(11) Uani 1 1 d D . .
C1SB C 0.44293(13) 0.14648(14) 0.60383(10) 0.0512(12) Uani 1 1 d D . .
H1SB H 0.4804 0.1908 0.6011 0.061 Uiso 1 1 calc R . .
C2SB C 0.3011(5) 0.24956(12) 0.65598(14) 0.104(2) Uani 1 1 d D . .
H2SD H 0.3524 0.2852 0.6480 0.156 Uiso 1 1 calc R . .
H2SE H 0.2897 0.2341 0.6967 0.156 Uiso 1 1 calc R . .
H2SF H 0.2308 0.2878 0.6383 0.156 Uiso 1 1 calc R . .
C3SB C 0.28152(14) 0.09948(13) 0.6411(2) 0.0612(14) Uani 1 1 d D . .
H3SD H 0.3270 0.0384 0.6317 0.092 Uiso 1 1 calc R . .
H3SE H 0.2183 0.1275 0.6163 0.092 Uiso 1 1 calc R . .
H3SF H 0.2556 0.0902 0.6802 0.092 Uiso 1 1 calc R . .
O1SC O 1.03713(16) 0.5741(2) 0.70864(8) 0.1254(19) Uani 1 1 d DU . .
N1SC N 1.20164(9) 0.48985(16) 0.74354(5) 0.0932(17) Uani 1 1 d DU . .
C1SC C 1.09434(11) 0.5422(2) 0.74953(9) 0.113(2) Uani 1 1 d DU . .
H1SC H 1.0645 0.5536 0.7855 0.136 Uiso 1 1 calc R . .
C2SC C 1.28008(19) 0.4461(5) 0.78885(10) 0.187(4) Uani 1 1 d DU . .
H2SG H 1.3392 0.3923 0.7779 0.281 Uiso 1 1 calc R . .
H2SH H 1.2426 0.4241 0.8228 0.281 Uiso 1 1 calc R . .
H2SI H 1.3111 0.4925 0.7963 0.281 Uiso 1 1 calc R . .
C3SC C 1.2427(4) 0.4746(4) 0.68726(8) 0.142(3) Uani 1 1 d DU . .
H3SG H 1.2795 0.4069 0.6880 0.212 Uiso 1 1 calc R . .
H3SH H 1.2950 0.5084 0.6745 0.212 Uiso 1 1 calc R . .
H3SI H 1.1811 0.4983 0.6615 0.212 Uiso 1 1 calc R . .
O1SD O 1.1843(3) -0.08499(14) 0.6401(4) 0.139(5) Uani 0.50 1 d PD . .
N1SD N 1.29007(19) -0.21456(11) 0.68729(4) 0.073(2) Uani 0.50 1 d PD . .
C1SD C 1.2464(3) -0.16355(19) 0.63717(7) 0.086(4) Uani 0.50 1 d PD . .
H1SD H 1.2629 -0.1873 0.6032 0.103 Uiso 0.50 1 calc PR . .
C2SD C 1.2523(7) -0.1750(2) 0.73808(10) 0.098(4) Uani 0.50 1 d PD . .
H2SJ H 1.2072 -0.1084 0.7278 0.148 Uiso 0.50 1 calc PR . .
H2SK H 1.3158 -0.1800 0.7591 0.148 Uiso 0.50 1 calc PR . .
H2SL H 1.2085 -0.2100 0.7615 0.148 Uiso 0.50 1 calc PR . .
C3SD C 1.3719(3) -0.30876(18) 0.6915(5) 0.128(4) Uani 0.50 1 d PD . .
H3SJ H 1.4129 -0.3141 0.6558 0.192 Uiso 0.50 1 calc PR . .
H3SK H 1.3351 -0.3563 0.7000 0.192 Uiso 0.50 1 calc PR . .
H3SL H 1.4227 -0.3191 0.7216 0.192 Uiso 0.50 1 calc PR . .
O1SE O 1.1063(7) -0.18400(9) 0.89492(11) 0.158(5) Uani 0.50 1 d PDU . .
N1SE N 1.24081(12) -0.32124(6) 0.87339(7) 0.115(3) Uani 0.50 1 d PDU . .
C1SE C 1.13952(14) -0.25512(8) 0.87511(10) 0.117(3) Uani 0.50 1 d PDU . .
H1SE H 1.0845 -0.2671 0.8574 0.140 Uiso 0.50 1 calc PR . .
C2SE C 1.25977(15) -0.40181(7) 0.84591(8) 0.152(5) Uani 0.50 1 d PDU . .
H2S1 H 1.3383 -0.4385 0.8463 0.228 Uiso 0.50 1 calc PR . .
H2S2 H 1.2354 -0.3791 0.8070 0.228 Uiso 0.50 1 calc PR . .
H2S3 H 1.2183 -0.4419 0.8660 0.228 Uiso 0.50 1 calc PR . .
C3SE C 1.3357(2) -0.3144(2) 0.89878(17) 0.114(4) Uani 0.50 1 d PDU . .
H3SM H 1.3101 -0.2702 0.9250 0.171 Uiso 0.50 1 calc PR . .
H3SN H 1.3818 -0.2914 0.8692 0.171 Uiso 0.50 1 calc PR . .
H3SO H 1.3786 -0.3768 0.9190 0.171 Uiso 0.50 1 calc PR . .
O1SF O 0.0839(4) 0.3877(5) 0.59964(8) 0.126(4) Uani 0.50 1 d PD . .
N1SF N 0.0219(3) 0.47665(8) 0.51597(5) 0.065(2) Uani 0.50 1 d PD . .
C1SF C 0.0687(5) 0.39271(14) 0.55060(9) 0.077(3) Uani 0.50 1 d PD . .
H1SF H 0.0920 0.3366 0.5353 0.092 Uiso 0.50 1 d PR . .
C2SF C 0.0120(7) 0.4807(7) 0.45615(9) 0.141(6) Uani 0.50 1 d PD . .
H2SP H 0.0447 0.4217 0.4434 0.212 Uiso 0.50 1 d PR . .
H2SQ H -0.0655 0.5038 0.4496 0.212 Uiso 0.50 1 d PR . .
H2SR H 0.0445 0.5258 0.4360 0.212 Uiso 0.50 1 d PR . .
C3SF C -0.0235(8) 0.57035(12) 0.53065(18) 0.084(4) Uani 0.50 1 d PD . .
H3SP H -0.0125 0.5630 0.5701 0.127 Uiso 0.50 1 d PR . .
H3SQ H 0.0092 0.6150 0.5099 0.127 Uiso 0.50 1 d PR . .
H3SR H -0.1008 0.5928 0.5236 0.127 Uiso 0.50 1 d PR . .
O1W O 0.9828(6) -0.0266(8) 0.4474(4) 0.126(3) Uani 0.50 1 d PU . .
H1WA H 1.0433 -0.0269 0.4269 0.189 Uiso 0.50 1 d PRD . .
H1WB H 0.9347 0.0079 0.4209 0.189 Uiso 0.50 1 d PRD . .


_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 N3L 2.027(4) . ?
Ni1 N4L 2.046(4) . ?
Ni1 N6L 2.062(4) . ?
Ni1 N1L 2.070(3) . ?
Ni1 O7 2.093(3) . ?
Ni1 O11 2.159(2) . ?
Ni2 N8L 2.059(3) 2_666 ?
Ni2 N8L 2.059(3) . ?
Ni2 N7L 2.059(3) 2_666 ?
Ni2 N7L 2.059(3) . ?
Ni2 O4 2.101(2) . ?
Ni2 O4 2.101(2) 2_666 ?
O1 C6 1.389(4) . ?
O1 C45 1.434(4) . ?
O2 C13 1.384(4) . ?
O2 C46 1.443(3) . ?
O3 C47 1.244(4) . ?
O4 C47 1.257(4) . ?
O5 C20 1.384(4) . ?
O5 C48 1.456(4) . ?
O6 C49 1.221(5) . ?
O7 C49 1.260(5) . ?
O8 C27 1.386(3) . ?
O8 C50 1.429(4) . ?
O9 C51 1.194(5) . ?
O10 C51 1.315(4) . ?
O11 C52 1.265(4) . ?
O12 C52 1.233(4) . ?
N1L C8L 1.445(6) . ?
N1L C1L 1.494(6) . ?
N2L C1L 1.422(7) . ?
N2L C2L 1.432(7) . ?
N2L C9L 1.451(7) . ?
N3L C2L 1.467(7) . ?
N3L C3L 1.514(6) . ?
N4L C4L 1.452(6) . ?
N4L C5L 1.492(7) . ?
N5L C5L 1.445(7) . ?
N5L C6L 1.451(7) . ?
N5L C10L 1.456(7) . ?
N6L C6L 1.467(6) . ?
N6L C7L 1.489(6) . ?
N7L C12L 1.464(5) . ?
N7L C13L 1.493(5) . ?
N8L C14L 1.476(5) 2_666 ?
N8L C11L 1.478(6) . ?
N9L C13L 1.427(5) . ?
N9L C14L 1.449(6) . ?
N9L C15L 1.453(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.407(4) . ?
C1 C28 1.513(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.398(4) . ?
C3 C29 1.529(5) . ?
C4 C5 1.387(5) . ?
C5 C6 1.390(4) . ?
C5 C7 1.515(4) . ?
C7 C8 1.524(5) . ?
C8 C13 1.391(5) . ?
C8 C9 1.414(4) . ?
C9 C10 1.382(5) . ?
C10 C11 1.388(5) . ?
C10 C33 1.537(5) . ?
C11 C12 1.394(5) . ?
C12 C13 1.399(5) . ?
C12 C14 1.518(5) . ?
C14 C15 1.518(4) . ?
C15 C20 1.386(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.373(4) . ?
C17 C18 1.401(5) . ?
C17 C37 1.545(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.408(4) . ?
C19 C21 1.527(5) . ?
C21 C22 1.530(5) . ?
C22 C23 1.391(4) . ?
C22 C27 1.392(4) . ?
C23 C24 1.402(5) . ?
C24 C25 1.389(4) . ?
C24 C41 1.540(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.397(5) . ?
C26 C28 1.510(4) . ?
C29 C31 1.512(6) . ?
C29 C32 1.545(6) . ?
C29 C30 1.548(7) . ?
C33 C35 1.512(5) . ?
C33 C34 1.537(6) . ?
C33 C36 1.538(5) . ?
C37 C38B 1.445(13) . ?
C37 C40B 1.477(12) . ?
C37 C39A 1.488(8) . ?
C37 C39B 1.513(14) . ?
C37 C40A 1.521(8) . ?
C37 C38A 1.573(7) . ?
C41 C44 1.511(5) . ?
C41 C42 1.535(6) . ?
C41 C43 1.538(6) . ?
C45 C52 1.524(4) 1_565 ?
C46 C47 1.516(5) . ?
C48 C49 1.506(5) . ?
C50 C51 1.499(5) . ?
C52 C45 1.524(4) 1_545 ?
C3L C4L 1.499(9) . ?
C7L C8L 1.488(8) . ?
C11L C12L 1.506(6) . ?
C14L N8L 1.476(5) 2_666 ?
O1SA C1SA 1.2091(12) . ?
N1SA C1SA 1.3582(12) . ?
N1SA C3SA 1.4592(12) . ?
N1SA C2SA 1.4593(12) . ?
O1SB C1SB 1.2102(13) . ?
N1SB C1SB 1.3593(12) . ?
N1SB C2SB 1.4592(13) . ?
N1SB C3SB 1.4594(13) . ?
O1SC C1SC 1.2097(13) . ?
N1SC C1SC 1.3595(12) . ?
N1SC C3SC 1.4592(13) . ?
N1SC C2SC 1.4596(13) . ?
O1SD C1SD 1.2099(13) . ?
N1SD C1SD 1.3604(13) . ?
N1SD C2SD 1.4600(13) . ?
N1SD C3SD 1.4603(13) . ?
O1SE C1SE 1.2094(12) . ?
N1SE C1SE 1.3602(12) . ?
N1SE C2SE 1.4603(9) . ?
N1SE C3SE 1.468(2) . ?
O1SF C1SF 1.2097(13) . ?
N1SF N1SF 1.006(4) 2_566 ?
N1SF C2SF 1.006(7) 2_566 ?
N1SF C1SF 1.3594(12) . ?
N1SF C3SF 1.458(5) 2_566 ?
N1SF C3SF 1.4596(13) . ?
N1SF C2SF 1.4598(13) . ?
C1SF C2SF 1.844(10) 2_566 ?
C1SF C3SF 2.024(6) 2_566 ?
C2SF C3SF 0.750(10) 2_566 ?
C2SF N1SF 1.006(7) 2_566 ?
C2SF C1SF 1.844(10) 2_566 ?
C3SF C2SF 0.750(10) 2_566 ?
C3SF N1SF 1.458(5) 2_566 ?
C3SF C1SF 2.024(6) 2_566 ?

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
N3L Ni1 N4L 86.28(15) . . ?
N3L Ni1 N6L 177.96(15) . . ?
N4L Ni1 N6L 93.99(15) . . ?
N3L Ni1 N1L 95.74(15) . . ?
N4L Ni1 N1L 176.59(13) . . ?
N6L Ni1 N1L 83.90(14) . . ?
N3L Ni1 O7 92.21(13) . . ?
N4L Ni1 O7 91.55(13) . . ?
N6L Ni1 O7 85.76(13) . . ?
N1L Ni1 O7 85.63(12) . . ?
N3L Ni1 O11 86.80(13) . . ?
N4L Ni1 O11 90.23(12) . . ?
N6L Ni1 O11 95.21(12) . . ?
N1L Ni1 O11 92.62(12) . . ?
O7 Ni1 O11 177.91(11) . . ?
N8L Ni2 N8L 180.000(1) 2_666 . ?
N8L Ni2 N7L 86.38(12) 2_666 2_666 ?
N8L Ni2 N7L 93.62(12) . 2_666 ?
N8L Ni2 N7L 93.62(12) 2_666 . ?
N8L Ni2 N7L 86.38(12) . . ?
N7L Ni2 N7L 180.00(17) 2_666 . ?
N8L Ni2 O4 89.77(11) 2_666 . ?
N8L Ni2 O4 90.23(11) . . ?
N7L Ni2 O4 92.66(11) 2_666 . ?
N7L Ni2 O4 87.34(11) . . ?
N8L Ni2 O4 90.23(11) 2_666 2_666 ?
N8L Ni2 O4 89.77(11) . 2_666 ?
N7L Ni2 O4 87.34(11) 2_666 2_666 ?
N7L Ni2 O4 92.66(11) . 2_666 ?
O4 Ni2 O4 180.0 . 2_666 ?
C6 O1 C45 113.9(3) . . ?
C13 O2 C46 117.1(2) . . ?
C47 O4 Ni2 138.3(2) . . ?
C20 O5 C48 112.2(2) . . ?
C49 O7 Ni1 137.9(2) . . ?
C27 O8 C50 112.7(2) . . ?
C52 O11 Ni1 129.5(2) . . ?
C8L N1L C1L 114.3(4) . . ?
C8L N1L Ni1 107.4(3) . . ?
C1L N1L Ni1 112.9(3) . . ?
C1L N2L C2L 118.5(4) . . ?
C1L N2L C9L 114.0(5) . . ?
C2L N2L C9L 114.6(4) . . ?
C2L N3L C3L 114.8(4) . . ?
C2L N3L Ni1 114.6(3) . . ?
C3L N3L Ni1 105.5(3) . . ?
C4L N4L C5L 115.4(4) . . ?
C4L N4L Ni1 105.8(3) . . ?
C5L N4L Ni1 113.4(3) . . ?
C5L N5L C6L 117.5(4) . . ?
C5L N5L C10L 113.7(5) . . ?
C6L N5L C10L 114.4(4) . . ?
C6L N6L C7L 114.2(4) . . ?
C6L N6L Ni1 114.2(3) . . ?
C7L N6L Ni1 106.0(3) . . ?
C12L N7L C13L 113.5(3) . . ?
C12L N7L Ni2 105.5(2) . . ?
C13L N7L Ni2 114.0(2) . . ?
C14L N8L C11L 113.5(3) 2_666 . ?
C14L N8L Ni2 112.8(2) 2_666 . ?
C11L N8L Ni2 103.9(2) . . ?
C13L N9L C14L 117.3(3) . . ?
C13L N9L C15L 114.4(3) . . ?
C14L N9L C15L 114.1(4) . . ?
C2 C1 C6 117.9(3) . . ?
C2 C1 C28 119.5(3) . . ?
C6 C1 C28 122.6(3) . . ?
C3 C2 C1 123.0(3) . . ?
C2 C3 C4 116.1(3) . . ?
C2 C3 C29 120.1(3) . . ?
C4 C3 C29 123.6(3) . . ?
C5 C4 C3 123.2(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C7 119.4(3) . . ?
C6 C5 C7 122.2(3) . . ?
O1 C6 C5 119.5(2) . . ?
O1 C6 C1 119.9(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C7 C8 111.7(2) . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C7 123.7(3) . . ?
C9 C8 C7 117.9(3) . . ?
C10 C9 C8 122.5(3) . . ?
C9 C10 C11 117.1(3) . . ?
C9 C10 C33 123.2(3) . . ?
C11 C10 C33 119.6(3) . . ?
C10 C11 C12 122.8(3) . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 C14 121.3(3) . . ?
C13 C12 C14 120.0(3) . . ?
O2 C13 C8 122.7(3) . . ?
O2 C13 C12 116.6(3) . . ?
C8 C13 C12 120.6(3) . . ?
C12 C14 C15 110.1(3) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 121.5(3) . . ?
C16 C15 C14 120.2(3) . . ?
C17 C16 C15 123.2(3) . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 C37 121.8(3) . . ?
C18 C17 C37 121.4(3) . . ?
C19 C18 C17 122.6(3) . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C21 119.9(3) . . ?
C20 C19 C21 121.9(3) . . ?
O5 C20 C15 120.1(2) . . ?
O5 C20 C19 119.3(3) . . ?
C15 C20 C19 120.6(3) . . ?
C19 C21 C22 112.4(3) . . ?
C23 C22 C27 117.8(3) . . ?
C23 C22 C21 120.7(3) . . ?
C27 C22 C21 121.5(3) . . ?
C22 C23 C24 122.3(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C41 121.5(3) . . ?
C23 C24 C41 121.1(3) . . ?
C24 C25 C26 122.6(3) . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 C28 121.3(3) . . ?
C27 C26 C28 120.8(3) . . ?
O8 C27 C22 119.4(3) . . ?
O8 C27 C26 118.5(3) . . ?
C22 C27 C26 122.1(3) . . ?
C26 C28 C1 111.3(2) . . ?
C31 C29 C3 111.9(3) . . ?
C31 C29 C32 106.8(4) . . ?
C3 C29 C32 110.8(3) . . ?
C31 C29 C30 112.7(4) . . ?
C3 C29 C30 108.2(3) . . ?
C32 C29 C30 106.3(4) . . ?
C35 C33 C34 109.2(3) . . ?
C35 C33 C10 109.4(3) . . ?
C34 C33 C10 111.5(3) . . ?
C35 C33 C36 108.3(3) . . ?
C34 C33 C36 108.0(3) . . ?
C10 C33 C36 110.4(3) . . ?
C38B C37 C40B 115.0(9) . . ?
C38B C37 C39A 142.2(6) . . ?
C40B C37 C39A 53.5(7) . . ?
C38B C37 C39B 114.6(10) . . ?
C40B C37 C39B 105.2(8) . . ?
C39A C37 C39B 52.7(6) . . ?
C38B C37 C40A 56.9(8) . . ?
C40B C37 C40A 60.3(7) . . ?
C39A C37 C40A 109.4(4) . . ?
C39B C37 C40A 143.3(6) . . ?
C38B C37 C17 106.9(5) . . ?
C40B C37 C17 109.6(6) . . ?
C39A C37 C17 110.9(4) . . ?
C39B C37 C17 105.1(5) . . ?
C40A C37 C17 111.5(4) . . ?
C38B C37 C38A 53.7(9) . . ?
C40B C37 C38A 137.9(6) . . ?
C39A C37 C38A 107.6(5) . . ?
C39B C37 C38A 61.7(6) . . ?
C40A C37 C38A 104.8(4) . . ?
C17 C37 C38A 112.4(3) . . ?
C44 C41 C42 112.9(4) . . ?
C44 C41 C43 107.2(4) . . ?
C42 C41 C43 106.5(3) . . ?
C44 C41 C24 107.9(3) . . ?
C42 C41 C24 111.0(3) . . ?
C43 C41 C24 111.4(3) . . ?
O1 C45 C52 116.0(3) . 1_565 ?
O2 C46 C47 113.7(3) . . ?
O3 C47 O4 126.0(3) . . ?
O3 C47 C46 121.8(3) . . ?
O4 C47 C46 112.2(3) . . ?
O5 C48 C49 112.2(3) . . ?
O6 C49 O7 127.8(3) . . ?
O6 C49 C48 118.0(4) . . ?
O7 C49 C48 114.2(3) . . ?
O8 C50 C51 109.3(3) . . ?
O9 C51 O10 119.3(3) . . ?
O9 C51 C50 122.5(3) . . ?
O10 C51 C50 118.2(3) . . ?
O12 C52 O11 126.2(3) . . ?
O12 C52 C45 119.7(3) . 1_545 ?
O11 C52 C45 114.0(3) . 1_545 ?
N2L C1L N1L 113.9(4) . . ?
N2L C2L N3L 113.3(4) . . ?
C4L C3L N3L 108.0(4) . . ?
N4L C4L C3L 109.1(4) . . ?
N5L C5L N4L 114.5(4) . . ?
N5L C6L N6L 111.2(4) . . ?
C8L C7L N6L 109.1(4) . . ?
N1L C8L C7L 108.0(4) . . ?
N8L C11L C12L 110.1(3) . . ?
N7L C12L C11L 108.4(3) . . ?
N9L C13L N7L 114.1(3) . . ?
N9L C14L N8L 114.3(3) . 2_666 ?
C1SA N1SA C3SA 120.57(16) . . ?
C1SA N1SA C2SA 123.7(2) . . ?
C3SA N1SA C2SA 115.7(2) . . ?
O1SA C1SA N1SA 123.5(2) . . ?
C1SB N1SB C2SB 119.1(3) . . ?
C1SB N1SB C3SB 123.05(19) . . ?
C2SB N1SB C3SB 117.7(3) . . ?
O1SB C1SB N1SB 124.4(2) . . ?
C1SC N1SC C3SC 117.8(2) . . ?
C1SC N1SC C2SC 125.63(18) . . ?
C3SC N1SC C2SC 116.6(2) . . ?
O1SC C1SC N1SC 119.4(2) . . ?
C1SD N1SD C2SD 119.1(2) . . ?
C1SD N1SD C3SD 121.5(5) . . ?
C2SD N1SD C3SD 119.4(5) . . ?
O1SD C1SD N1SD 113.6(4) . . ?
C1SE N1SE C2SE 121.34(12) . . ?
C1SE N1SE C3SE 121.45(15) . . ?
C2SE N1SE C3SE 117.21(13) . . ?
O1SE C1SE N1SE 132.1(5) . . ?
N1SF N1SF C2SF 93.0(4) 2_566 2_566 ?
N1SF N1SF C1SF 159.3(4) 2_566 . ?
C2SF N1SF C1SF 101.3(4) 2_566 . ?
N1SF N1SF C3SF 69.9(3) 2_566 2_566 ?
C2SF N1SF C3SF 156.3(7) 2_566 2_566 ?
C1SF N1SF C3SF 91.76(19) . 2_566 ?
N1SF N1SF C3SF 69.7(3) 2_566 . ?
C2SF N1SF C3SF 28.6(5) 2_566 . ?
C1SF N1SF C3SF 127.9(2) . . ?
C3SF N1SF C3SF 139.66(16) 2_566 . ?
N1SF N1SF C2SF 43.5(4) 2_566 . ?
C2SF N1SF C2SF 136.5(2) 2_566 . ?
C1SF N1SF C2SF 120.6(4) . . ?
C3SF N1SF C2SF 29.8(4) 2_566 . ?
C3SF N1SF C2SF 111.5(4) . . ?
O1SF C1SF N1SF 122.1(3) . . ?
O1SF C1SF C2SF 90.8(3) . 2_566 ?
N1SF C1SF C2SF 32.36(11) . 2_566 ?
O1SF C1SF C3SF 167.8(3) . 2_566 ?
N1SF C1SF C3SF 46.06(11) . 2_566 ?
C2SF C1SF C3SF 77.07(11) 2_566 2_566 ?
C3SF C2SF N1SF 111.5(5) 2_566 2_566 ?
C3SF C2SF N1SF 74.9(4) 2_566 . ?
N1SF C2SF N1SF 43.5(2) 2_566 . ?
C3SF C2SF C1SF 152.5(9) 2_566 2_566 ?
N1SF C2SF C1SF 46.3(4) 2_566 2_566 ?
N1SF C2SF C1SF 88.8(4) . 2_566 ?
C2SF C3SF N1SF 75.2(4) 2_566 2_566 ?
C2SF C3SF N1SF 39.9(4) 2_566 . ?
N1SF C3SF N1SF 40.34(16) 2_566 . ?
C2SF C3SF C1SF 116.2(6) 2_566 2_566 ?
N1SF C3SF C1SF 42.18(16) 2_566 2_566 ?
N1SF C3SF C1SF 82.1(2) . 2_566 ?

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
N8L Ni2 O4 C47 98.8(3) 2_666 . . . ?
N8L Ni2 O4 C47 -81.2(3) . . . . ?
N7L Ni2 O4 C47 12.4(3) 2_666 . . . ?
N7L Ni2 O4 C47 -167.6(3) . . . . ?
N3L Ni1 O7 C49 77.5(4) . . . . ?
N4L Ni1 O7 C49 -8.9(4) . . . . ?
N6L Ni1 O7 C49 -102.7(4) . . . . ?
N1L Ni1 O7 C49 173.1(4) . . . . ?
N3L Ni1 O11 C52 94.7(3) . . . . ?
N4L Ni1 O11 C52 -179.0(3) . . . . ?
N6L Ni1 O11 C52 -85.0(3) . . . . ?
N1L Ni1 O11 C52 -0.9(3) . . . . ?
N3L Ni1 N1L C8L 162.2(3) . . . . ?
N6L Ni1 N1L C8L -15.8(3) . . . . ?
O7 Ni1 N1L C8L 70.4(3) . . . . ?
O11 Ni1 N1L C8L -110.7(3) . . . . ?
N3L Ni1 N1L C1L 35.3(3) . . . . ?
N6L Ni1 N1L C1L -142.7(3) . . . . ?
O7 Ni1 N1L C1L -56.5(3) . . . . ?
O11 Ni1 N1L C1L 122.4(3) . . . . ?
N4L Ni1 N3L C2L 140.5(3) . . . . ?
N1L Ni1 N3L C2L -36.7(3) . . . . ?
O7 Ni1 N3L C2L 49.1(3) . . . . ?
O11 Ni1 N3L C2L -129.0(3) . . . . ?
N4L Ni1 N3L C3L 13.3(3) . . . . ?
N1L Ni1 N3L C3L -164.0(3) . . . . ?
O7 Ni1 N3L C3L -78.1(3) . . . . ?
O11 Ni1 N3L C3L 103.7(3) . . . . ?
N6L Ni1 N4L C4L -166.1(3) . . . . ?
O7 Ni1 N4L C4L 108.0(3) . . . . ?
O11 Ni1 N4L C4L -70.9(3) . . . . ?
N3L Ni1 N4L C5L 143.3(3) . . . . ?
N6L Ni1 N4L C5L -38.7(3) . . . . ?
O7 Ni1 N4L C5L -124.5(3) . . . . ?
O11 Ni1 N4L C5L 56.6(3) . . . . ?
N4L Ni1 N6L C6L 42.4(3) . . . . ?
N1L Ni1 N6L C6L -140.3(3) . . . . ?
O7 Ni1 N6L C6L 133.6(3) . . . . ?
O11 Ni1 N6L C6L -48.2(3) . . . . ?
N4L Ni1 N6L C7L 169.0(3) . . . . ?
N1L Ni1 N6L C7L -13.7(3) . . . . ?
O7 Ni1 N6L C7L -99.8(3) . . . . ?
O11 Ni1 N6L C7L 78.4(3) . . . . ?
N8L Ni2 N7L C12L 165.7(2) 2_666 . . . ?
N8L Ni2 N7L C12L -14.3(2) . . . . ?
O4 Ni2 N7L C12L 76.1(2) . . . . ?
O4 Ni2 N7L C12L -103.9(2) 2_666 . . . ?
N8L Ni2 N7L C13L 40.5(2) 2_666 . . . ?
N8L Ni2 N7L C13L -139.5(2) . . . . ?
O4 Ni2 N7L C13L -49.1(2) . . . . ?
O4 Ni2 N7L C13L 130.9(2) 2_666 . . . ?
N7L Ni2 N8L C14L 41.6(3) 2_666 . . 2_666 ?
N7L Ni2 N8L C14L -138.4(3) . . . 2_666 ?
O4 Ni2 N8L C14L 134.3(2) . . . 2_666 ?
O4 Ni2 N8L C14L -45.7(2) 2_666 . . 2_666 ?
N7L Ni2 N8L C11L 165.0(3) 2_666 . . . ?
N7L Ni2 N8L C11L -15.0(3) . . . . ?
O4 Ni2 N8L C11L -102.3(3) . . . . ?
O4 Ni2 N8L C11L 77.7(3) 2_666 . . . ?
C6 C1 C2 C3 4.2(5) . . . . ?
C28 C1 C2 C3 -173.1(3) . . . . ?
C1 C2 C3 C4 2.7(5) . . . . ?
C1 C2 C3 C29 -173.6(3) . . . . ?
C2 C3 C4 C5 -4.4(5) . . . . ?
C29 C3 C4 C5 171.7(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C7 177.8(3) . . . . ?
C45 O1 C6 C5 110.5(3) . . . . ?
C45 O1 C6 C1 -72.6(3) . . . . ?
C4 C5 C6 O1 -174.9(3) . . . . ?
C7 C5 C6 O1 6.3(4) . . . . ?
C4 C5 C6 C1 8.3(5) . . . . ?
C7 C5 C6 C1 -170.5(3) . . . . ?
C2 C1 C6 O1 173.4(3) . . . . ?
C28 C1 C6 O1 -9.4(4) . . . . ?
C2 C1 C6 C5 -9.8(5) . . . . ?
C28 C1 C6 C5 167.4(3) . . . . ?
C4 C5 C7 C8 -79.0(4) . . . . ?
C6 C5 C7 C8 99.7(3) . . . . ?
C5 C7 C8 C13 -85.5(4) . . . . ?
C5 C7 C8 C9 89.6(3) . . . . ?
C13 C8 C9 C10 2.7(4) . . . . ?
C7 C8 C9 C10 -172.8(3) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C8 C9 C10 C33 -178.1(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C33 C10 C11 C12 178.1(3) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C10 C11 C12 C14 175.2(3) . . . . ?
C46 O2 C13 C8 -59.4(4) . . . . ?
C46 O2 C13 C12 124.6(3) . . . . ?
C9 C8 C13 O2 178.9(2) . . . . ?
C7 C8 C13 O2 -6.0(4) . . . . ?
C9 C8 C13 C12 -5.3(4) . . . . ?
C7 C8 C13 C12 169.9(3) . . . . ?
C11 C12 C13 O2 -178.6(2) . . . . ?
C14 C12 C13 O2 3.5(4) . . . . ?
C11 C12 C13 C8 5.3(4) . . . . ?
C14 C12 C13 C8 -172.6(3) . . . . ?
C11 C12 C14 C15 -81.0(3) . . . . ?
C13 C12 C14 C15 96.8(3) . . . . ?
C12 C14 C15 C20 -103.2(4) . . . . ?
C12 C14 C15 C16 72.9(4) . . . . ?
C20 C15 C16 C17 3.9(5) . . . . ?
C14 C15 C16 C17 -172.4(3) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C15 C16 C17 C37 -177.1(3) . . . . ?
C16 C17 C18 C19 -2.7(5) . . . . ?
C37 C17 C18 C19 175.9(3) . . . . ?
C17 C18 C19 C20 -1.4(5) . . . . ?
C17 C18 C19 C21 179.1(3) . . . . ?
C48 O5 C20 C15 -68.5(4) . . . . ?
C48 O5 C20 C19 111.7(3) . . . . ?
C16 C15 C20 O5 172.1(3) . . . . ?
C14 C15 C20 O5 -11.7(5) . . . . ?
C16 C15 C20 C19 -8.1(5) . . . . ?
C14 C15 C20 C19 168.1(3) . . . . ?
C18 C19 C20 O5 -173.3(3) . . . . ?
C21 C19 C20 O5 6.2(5) . . . . ?
C18 C19 C20 C15 6.9(5) . . . . ?
C21 C19 C20 C15 -173.6(3) . . . . ?
C18 C19 C21 C22 -81.7(4) . . . . ?
C20 C19 C21 C22 98.8(4) . . . . ?
C19 C21 C22 C23 99.2(3) . . . . ?
C19 C21 C22 C27 -80.5(4) . . . . ?
C27 C22 C23 C24 0.1(5) . . . . ?
C21 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C22 C23 C24 C41 -175.4(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C41 C24 C25 C26 175.5(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C24 C25 C26 C28 177.9(3) . . . . ?
C50 O8 C27 C22 -90.0(3) . . . . ?
C50 O8 C27 C26 91.3(3) . . . . ?
C23 C22 C27 O8 179.0(3) . . . . ?
C21 C22 C27 O8 -1.3(4) . . . . ?
C23 C22 C27 C26 -2.3(5) . . . . ?
C21 C22 C27 C26 177.4(3) . . . . ?
C25 C26 C27 O8 -178.9(3) . . . . ?
C28 C26 C27 O8 3.0(4) . . . . ?
C25 C26 C27 C22 2.4(4) . . . . ?
C28 C26 C27 C22 -175.7(3) . . . . ?
C25 C26 C28 C1 -91.0(3) . . . . ?
C27 C26 C28 C1 87.1(4) . . . . ?
C2 C1 C28 C26 69.4(4) . . . . ?
C6 C1 C28 C26 -107.7(3) . . . . ?
C2 C3 C29 C31 -170.7(4) . . . . ?
C4 C3 C29 C31 13.3(6) . . . . ?
C2 C3 C29 C32 -51.6(5) . . . . ?
C4 C3 C29 C32 132.4(4) . . . . ?
C2 C3 C29 C30 64.6(4) . . . . ?
C4 C3 C29 C30 -111.4(4) . . . . ?
C9 C10 C33 C35 109.2(4) . . . . ?
C11 C10 C33 C35 -68.7(4) . . . . ?
C9 C10 C33 C34 -11.7(4) . . . . ?
C11 C10 C33 C34 170.4(3) . . . . ?
C9 C10 C33 C36 -131.7(4) . . . . ?
C11 C10 C33 C36 50.4(4) . . . . ?
C16 C17 C37 C38B -63.6(10) . . . . ?
C18 C17 C37 C38B 117.9(9) . . . . ?
C16 C17 C37 C40B 171.2(7) . . . . ?
C18 C17 C37 C40B -7.3(8) . . . . ?
C16 C17 C37 C39A 113.9(5) . . . . ?
C18 C17 C37 C39A -64.7(5) . . . . ?
C16 C17 C37 C39B 58.5(7) . . . . ?
C18 C17 C37 C39B -120.0(6) . . . . ?
C16 C17 C37 C40A -124.0(4) . . . . ?
C18 C17 C37 C40A 57.5(5) . . . . ?
C16 C17 C37 C38A -6.6(6) . . . . ?
C18 C17 C37 C38A 174.9(4) . . . . ?
C25 C24 C41 C44 -94.4(4) . . . . ?
C23 C24 C41 C44 82.8(4) . . . . ?
C25 C24 C41 C42 141.4(4) . . . . ?
C23 C24 C41 C42 -41.3(4) . . . . ?
C25 C24 C41 C43 22.9(4) . . . . ?
C23 C24 C41 C43 -159.8(3) . . . . ?
C6 O1 C45 C52 -84.8(3) . . . 1_565 ?
C13 O2 C46 C47 -130.3(3) . . . . ?
Ni2 O4 C47 O3 -12.2(5) . . . . ?
Ni2 O4 C47 C46 170.3(2) . . . . ?
O2 C46 C47 O3 26.0(4) . . . . ?
O2 C46 C47 O4 -156.3(2) . . . . ?
C20 O5 C48 C49 -81.4(3) . . . . ?
Ni1 O7 C49 O6 -5.6(7) . . . . ?
Ni1 O7 C49 C48 175.1(3) . . . . ?
O5 C48 C49 O6 -58.4(4) . . . . ?
O5 C48 C49 O7 121.0(3) . . . . ?
C27 O8 C50 C51 -169.8(3) . . . . ?
O8 C50 C51 O9 160.8(4) . . . . ?
O8 C50 C51 O10 -19.1(5) . . . . ?
Ni1 O11 C52 O12 31.3(5) . . . . ?
Ni1 O11 C52 C45 -151.6(2) . . . 1_545 ?
C2L N2L C1L N1L 71.6(6) . . . . ?
C9L N2L C1L N1L -67.9(5) . . . . ?
C8L N1L C1L N2L -175.7(4) . . . . ?
Ni1 N1L C1L N2L -52.5(4) . . . . ?
C1L N2L C2L N3L -72.1(5) . . . . ?
C9L N2L C2L N3L 67.2(5) . . . . ?
C3L N3L C2L N2L 176.7(3) . . . . ?
Ni1 N3L C2L N2L 54.4(4) . . . . ?
C2L N3L C3L C4L -166.9(4) . . . . ?
Ni1 N3L C3L C4L -39.7(4) . . . . ?
C5L N4L C4L C3L -169.0(4) . . . . ?
Ni1 N4L C4L C3L -42.7(5) . . . . ?
N3L C3L C4L N4L 56.7(5) . . . . ?
C6L N5L C5L N4L -70.2(6) . . . . ?
C10L N5L C5L N4L 67.4(5) . . . . ?
C4L N4L C5L N5L 176.5(4) . . . . ?
Ni1 N4L C5L N5L 54.2(5) . . . . ?
C5L N5L C6L N6L 72.0(5) . . . . ?
C10L N5L C6L N6L -65.3(5) . . . . ?
C7L N6L C6L N5L 178.6(3) . . . . ?
Ni1 N6L C6L N5L -59.1(4) . . . . ?
C6L N6L C7L C8L 167.6(3) . . . . ?
Ni1 N6L C7L C8L 40.9(4) . . . . ?
C1L N1L C8L C7L 168.5(4) . . . . ?
Ni1 N1L C8L C7L 42.4(4) . . . . ?
N6L C7L C8L N1L -56.9(4) . . . . ?
C14L N8L C11L C12L 164.9(3) 2_666 . . . ?
Ni2 N8L C11L C12L 42.0(4) . . . . ?
C13L N7L C12L C11L 166.3(3) . . . . ?
Ni2 N7L C12L C11L 40.7(4) . . . . ?
N8L C11L C12L N7L -58.0(4) . . . . ?
C14L N9L C13L N7L 68.3(4) . . . . ?
C15L N9L C13L N7L -69.4(4) . . . . ?
C12L N7L C13L N9L -176.4(3) . . . . ?
Ni2 N7L C13L N9L -55.6(3) . . . . ?
C13L N9L C14L N8L -70.5(4) . . . 2_666 ?
C15L N9L C14L N8L 67.2(4) . . . 2_666 ?
C3SA N1SA C1SA O1SA -178.7(5) . . . . ?
C2SA N1SA C1SA O1SA -1.5(6) . . . . ?
C2SB N1SB C1SB O1SB -175.4(3) . . . . ?
C3SB N1SB C1SB O1SB 0.4(4) . . . . ?
C3SC N1SC C1SC O1SC -0.1(3) . . . . ?
C2SC N1SC C1SC O1SC -179.3(3) . . . . ?
C2SD N1SD C1SD O1SD 5.3(7) . . . . ?
C3SD N1SD C1SD O1SD -176.1(4) . . . . ?
C2SE N1SE C1SE O1SE -179.5(3) . . . . ?
C3SE N1SE C1SE O1SE 0.2(3) . . . . ?
N1SF N1SF C1SF O1SF -149.4(14) 2_566 . . . ?
C2SF N1SF C1SF O1SF -16.3(9) 2_566 . . . ?
C3SF N1SF C1SF O1SF -176.5(7) 2_566 . . . ?
C3SF N1SF C1SF O1SF -4.5(10) . . . . ?
C2SF N1SF C1SF O1SF 175.6(6) . . . . ?
N1SF N1SF C1SF C2SF -133.0(19) 2_566 . . 2_566 ?
C3SF N1SF C1SF C2SF -160.1(8) 2_566 . . 2_566 ?
C3SF N1SF C1SF C2SF 11.8(8) . . . 2_566 ?
C2SF N1SF C1SF C2SF -168.1(6) . . . 2_566 ?
N1SF N1SF C1SF C3SF 27.1(14) 2_566 . . 2_566 ?
C2SF N1SF C1SF C3SF 160.1(8) 2_566 . . 2_566 ?
C3SF N1SF C1SF C3SF 171.9(6) . . . 2_566 ?
C2SF N1SF C1SF C3SF -7.9(6) . . . 2_566 ?
N1SF N1SF C2SF C3SF -146.7(14) 2_566 . . 2_566 ?
C2SF N1SF C2SF C3SF -146.7(14) 2_566 . . 2_566 ?
C1SF N1SF C2SF C3SF 16.1(12) . . . 2_566 ?
C3SF N1SF C2SF C3SF -163.8(7) . . . 2_566 ?
C2SF N1SF C2SF N1SF 0.000(3) 2_566 . . 2_566 ?
C1SF N1SF C2SF N1SF 162.9(9) . . . 2_566 ?
C3SF N1SF C2SF N1SF 146.7(14) 2_566 . . 2_566 ?
C3SF N1SF C2SF N1SF -17.0(8) . . . 2_566 ?
N1SF N1SF C2SF C1SF 10.8(6) 2_566 . . 2_566 ?
C2SF N1SF C2SF C1SF 10.8(5) 2_566 . . 2_566 ?
C1SF N1SF C2SF C1SF 173.6(3) . . . 2_566 ?
C3SF N1SF C2SF C1SF 157.5(12) 2_566 . . 2_566 ?
C3SF N1SF C2SF C1SF -6.2(7) . . . 2_566 ?
N1SF N1SF C3SF C2SF 142.7(16) 2_566 . . 2_566 ?
C1SF N1SF C3SF C2SF -24.8(15) . . . 2_566 ?
C3SF N1SF C3SF C2SF 142.7(16) 2_566 . . 2_566 ?
C2SF N1SF C3SF C2SF 155.1(10) . . . 2_566 ?
C2SF N1SF C3SF N1SF -142.7(15) 2_566 . . 2_566 ?
C1SF N1SF C3SF N1SF -167.5(9) . . . 2_566 ?
C3SF N1SF C3SF N1SF 0.000(1) 2_566 . . 2_566 ?
C2SF N1SF C3SF N1SF 12.4(5) . . . 2_566 ?
N1SF N1SF C3SF C1SF -6.7(4) 2_566 . . 2_566 ?
C2SF N1SF C3SF C1SF -149.3(15) 2_566 . . 2_566 ?
C1SF N1SF C3SF C1SF -174.1(4) . . . 2_566 ?
C3SF N1SF C3SF C1SF -6.7(4) 2_566 . . 2_566 ?
C2SF N1SF C3SF C1SF 5.7(6) . . . 2_566 ?

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
O10 H10A O5 0.84 2.30 2.811(3) 120.1 .
N1L H1LC O11 0.93 2.76 3.059(4) 100.0 .
N1L H1LC O12 0.93 2.09 2.907(5) 145.8 .
N3L H3LC O11 0.93 2.53 2.878(5) 102.2 .
N4L H4LC O7 0.93 2.67 2.966(4) 99.3 .
N6L H6LC O7 0.93 2.52 2.827(5) 99.8 .
N8L H8LC O4 0.93 2.68 2.947(4) 97.2 .
N7L H7N O3 0.93 2.20 3.035(4) 149.5 2_666
N7L H7N O4 0.93 2.74 3.009(4) 97.7 2_666
O1W H1WB O1SD 0.89 2.10 2.992(12) 176.9 2_756
O1W H1WA O6 0.89 1.76 2.653(8) 176.6 2_756

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 933481'
