# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1432869'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cu N2 O4'
_chemical_formula_sum            'C26 H24 Cu N2 O4'
_chemical_formula_weight         492.01

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.4808(12)
_cell_length_b                   9.5955(8)
_cell_length_c                   22.932(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.828(5)
_cell_angle_gamma                90.00
_cell_volume                     2301.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3675
_cell_measurement_theta_min      4.389
_cell_measurement_theta_max      45.795

_exptl_crystal_description       block
_exptl_crystal_colour            'Lavender '
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_T_max  0.8274
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18290
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.35
_reflns_number_total             5613
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0966P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5613
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Cu1 Cu 0.93418(4) 0.16533(4) 0.000339(16) 0.03679(16) Uani 1 1 d . . .
O1 O 1.4238(3) 0.5378(3) 0.09506(12) 0.0617(8) Uani 1 1 d . . .
O2 O 1.0627(2) 0.2549(2) 0.04820(9) 0.0421(5) Uani 1 1 d . . .
O3 O 0.8919(2) 0.0636(3) 0.06685(10) 0.0510(7) Uani 1 1 d . . .
O4 O 0.6223(3) -0.1901(3) 0.18684(12) 0.0700(9) Uani 1 1 d . . .
N1 N 0.8131(3) 0.0663(3) -0.05126(11) 0.0431(7) Uani 1 1 d . . .
N2 N 0.9620(3) 0.2752(3) -0.06780(11) 0.0414(7) Uani 1 1 d . . .
C1 C 0.8361(4) 0.0931(4) -0.11265(15) 0.0537(10) Uani 1 1 d . . .
H1 H 0.9132 0.0411 -0.1211 0.064 Uiso 1 1 calc R . .
C2 C 0.8674(4) 0.2432(4) -0.11725(15) 0.0567(10) Uani 1 1 d . . .
H2 H 0.7893 0.2948 -0.1100 0.068 Uiso 1 1 calc R . .
C3 C 1.0461(4) 0.3713(4) -0.07036(15) 0.0470(9) Uani 1 1 d . . .
H3 H 1.0480 0.4200 -0.1054 0.056 Uiso 1 1 calc R . .
C4 C 1.1367(3) 0.4101(3) -0.02447(14) 0.0413(8) Uani 1 1 d . . .
C5 C 1.2271(4) 0.5119(4) -0.03627(17) 0.0543(10) Uani 1 1 d . . .
H5 H 1.2224 0.5536 -0.0730 0.065 Uiso 1 1 calc R . .
C6 C 1.3203(4) 0.5520(4) 0.00333(17) 0.0560(10) Uani 1 1 d . . .
H6 H 1.3790 0.6201 -0.0057 0.067 Uiso 1 1 calc R . .
C7 C 1.3268(3) 0.4893(3) 0.05803(16) 0.0459(8) Uani 1 1 d . . .
C8 C 1.4496(4) 0.4706(4) 0.14853(18) 0.0640(12) Uani 1 1 d . . .
H8A H 1.3704 0.4588 0.1676 0.077 Uiso 1 1 calc R . .
H8B H 1.5060 0.5285 0.1735 0.077 Uiso 1 1 calc R . .
C9 C 1.5092(5) 0.3341(5) 0.1415(2) 0.0699(13) Uani 1 1 d . . .
C10 C 1.5557(6) 0.2308(7) 0.1356(3) 0.111(2) Uani 1 1 d . . .
H10 H 1.5945 0.1448 0.1307 0.134 Uiso 1 1 calc R . .
C11 C 1.2400(3) 0.3909(3) 0.07206(15) 0.0427(8) Uani 1 1 d . . .
H11 H 1.2461 0.3513 0.1092 0.051 Uiso 1 1 calc R . .
C12 C 1.1422(3) 0.3487(3) 0.03170(15) 0.0366(7) Uani 1 1 d . . .
C13 C 0.9045(5) 0.2856(4) -0.17732(15) 0.0587(11) Uani 1 1 d . . .
H13A H 0.9857 0.2435 -0.1852 0.070 Uiso 1 1 calc R . .
H13B H 0.9137 0.3861 -0.1792 0.070 Uiso 1 1 calc R . .
C14 C 0.8005(6) 0.2372(5) -0.22262(17) 0.0880(18) Uani 1 1 d . . .
H14A H 0.7243 0.2925 -0.2184 0.106 Uiso 1 1 calc R . .
H14B H 0.8290 0.2547 -0.2613 0.106 Uiso 1 1 calc R . .
C15 C 0.7676(5) 0.0911(5) -0.21826(17) 0.0836(15) Uani 1 1 d . . .
H15A H 0.8397 0.0351 -0.2287 0.100 Uiso 1 1 calc R . .
H15B H 0.6962 0.0708 -0.2461 0.100 Uiso 1 1 calc R . .
C16 C 0.7321(4) 0.0503(4) -0.15775(15) 0.0579(10) Uani 1 1 d . . .
H16A H 0.6525 0.0952 -0.1493 0.070 Uiso 1 1 calc R . .
H16B H 0.7197 -0.0497 -0.1560 0.070 Uiso 1 1 calc R . .
C17 C 0.7285(4) -0.0188(3) -0.03577(15) 0.0446(8) Uani 1 1 d . . .
H17 H 0.6750 -0.0590 -0.0651 0.054 Uiso 1 1 calc R . .
C18 C 0.7095(3) -0.0570(3) 0.02299(14) 0.0398(8) Uani 1 1 d . . .
C19 C 0.7910(3) -0.0155(3) 0.07101(14) 0.0373(7) Uani 1 1 d . . .
C20 C 0.7633(3) -0.0613(4) 0.12695(15) 0.0436(8) Uani 1 1 d . . .
H20 H 0.8163 -0.0358 0.1593 0.052 Uiso 1 1 calc R . .
C21 C 0.6583(4) -0.1436(4) 0.13409(16) 0.0493(9) Uani 1 1 d . . .
C22 C 0.6850(5) -0.1350(6) 0.23800(18) 0.0814(15) Uani 1 1 d . . .
H22A H 0.6855 -0.0340 0.2362 0.098 Uiso 1 1 calc R . .
H22B H 0.7728 -0.1674 0.2419 0.098 Uiso 1 1 calc R . .
C23 C 0.6168(5) -0.1813(5) 0.28764(19) 0.0739(14) Uani 1 1 d . . .
C24 C 0.5643(5) -0.2179(6) 0.3283(2) 0.0827(15) Uani 1 1 d . . .
H24 H 0.5225 -0.2470 0.3607 0.099 Uiso 1 1 calc R . .
C25 C 0.5797(4) -0.1846(4) 0.08684(17) 0.0572(11) Uani 1 1 d . . .
H25 H 0.5088 -0.2404 0.0921 0.069 Uiso 1 1 calc R . .
C26 C 0.6060(4) -0.1437(4) 0.03312(17) 0.0548(10) Uani 1 1 d . . .
H26 H 0.5534 -0.1740 0.0014 0.066 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
Cu1 O2 1.887(2) . ?
Cu1 O3 1.888(2) . ?
Cu1 N2 1.923(3) . ?
Cu1 N1 1.927(3) . ?
O1 C7 1.362(4) . ?
O1 C8 1.396(5) . ?
O2 C12 1.299(4) . ?
O3 C19 1.310(4) . ?
O4 C21 1.366(4) . ?
O4 C22 1.409(5) . ?
N1 C17 1.273(4) . ?
N1 C1 1.467(4) . ?
N2 C3 1.280(5) . ?
N2 C2 1.488(4) . ?
C1 C2 1.482(6) . ?
C1 C16 1.509(5) . ?
C1 H1 0.9800 . ?
C2 C13 1.512(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.420(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(5) . ?
C4 C12 1.414(4) . ?
C5 C6 1.345(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.365(5) . ?
C8 C9 1.465(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.117(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.527(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.449(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.424(5) . ?
C17 H17 0.9300 . ?
C18 C26 1.398(5) . ?
C18 C19 1.406(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.373(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.374(5) . ?
C22 C23 1.453(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.168(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.339(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
O2 Cu1 O3 87.86(9) . . ?
O2 Cu1 N2 94.69(11) . . ?
O3 Cu1 N2 174.92(12) . . ?
O2 Cu1 N1 175.65(11) . . ?
O3 Cu1 N1 93.47(11) . . ?
N2 Cu1 N1 84.30(12) . . ?
C7 O1 C8 118.8(3) . . ?
C12 O2 Cu1 126.3(2) . . ?
C19 O3 Cu1 126.3(2) . . ?
C21 O4 C22 118.3(3) . . ?
C17 N1 C1 122.9(3) . . ?
C17 N1 Cu1 126.0(2) . . ?
C1 N1 Cu1 111.0(2) . . ?
C3 N2 C2 122.7(3) . . ?
C3 N2 Cu1 125.1(2) . . ?
C2 N2 Cu1 112.1(2) . . ?
N1 C1 C2 106.9(3) . . ?
N1 C1 C16 116.9(3) . . ?
C2 C1 C16 111.6(3) . . ?
N1 C1 H1 107.0 . . ?
C2 C1 H1 107.0 . . ?
C16 C1 H1 107.0 . . ?
N2 C2 C1 106.6(3) . . ?
N2 C2 C13 116.1(3) . . ?
C1 C2 C13 113.4(3) . . ?
N2 C2 H2 106.7 . . ?
C1 C2 H2 106.7 . . ?
C13 C2 H2 106.7 . . ?
N2 C3 C4 125.7(3) . . ?
N2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C5 C4 C12 118.7(3) . . ?
C5 C4 C3 117.9(3) . . ?
C12 C4 C3 123.4(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 118.4(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C11 C7 O1 124.8(3) . . ?
C11 C7 C6 121.3(3) . . ?
O1 C7 C6 113.9(3) . . ?
O1 C8 C9 112.0(4) . . ?
O1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
O1 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 179.0(7) . . ?
C9 C10 H10 180.0 . . ?
C7 C11 C12 121.1(3) . . ?
C7 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
O2 C12 C11 117.7(3) . . ?
O2 C12 C4 124.5(3) . . ?
C11 C12 C4 117.8(3) . . ?
C2 C13 C14 108.8(4) . . ?
C2 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C2 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 114.2(4) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 112.8(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C1 C16 C15 110.4(4) . . ?
C1 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C1 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 C18 125.0(3) . . ?
N1 C17 H17 117.5 . . ?
C18 C17 H17 117.5 . . ?
C26 C18 C19 118.5(3) . . ?
C26 C18 C17 118.0(3) . . ?
C19 C18 C17 123.5(3) . . ?
O3 C19 C18 124.0(3) . . ?
O3 C19 C20 117.7(3) . . ?
C18 C19 C20 118.3(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
O4 C21 C25 114.7(3) . . ?
O4 C21 C20 124.4(3) . . ?
C25 C21 C20 120.9(3) . . ?
O4 C22 C23 108.1(4) . . ?
O4 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C22 178.6(6) . . ?
C23 C24 H24 180.0 . . ?
C26 C25 C21 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C21 C25 H25 120.3 . . ?
C25 C26 C18 122.5(3) . . ?
C25 C26 H26 118.8 . . ?
C18 C26 H26 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.357
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1432870'
_audit_update_record             
;
2016-09-19 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N2 Ni O4'
_chemical_formula_sum            'C26 H24 N2 Ni O4'
_chemical_formula_weight         487.18

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.8251(5)
_cell_length_b                   19.6656(13)
_cell_length_c                   14.6693(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.416(3)
_cell_angle_gamma                90.00
_cell_volume                     2220.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4500
_cell_measurement_theta_min      5.012
_cell_measurement_theta_max      52.948

_exptl_crystal_description       block
_exptl_crystal_colour            'Brick Red'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17545
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.47
_reflns_number_total             5553
_reflns_number_gt                4094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.2569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5553
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7717(5) 0.45886(19) 0.5152(3) 0.0659(10) Uani 1 1 d . . .
H1 H 0.6646 0.4807 0.5026 0.079 Uiso 1 1 calc R . .
C2 C 0.9055(4) 0.43153(14) 0.5310(2) 0.0451(7) Uani 1 1 d . . .
C3 C 1.0741(4) 0.39870(13) 0.5517(2) 0.0437(7) Uani 1 1 d . . .
H3A H 1.1184 0.3928 0.4946 0.052 Uiso 1 1 calc R . .
H3B H 1.1541 0.4281 0.5920 0.052 Uiso 1 1 calc R . .
C4 C 0.9872(4) 0.28144(13) 0.54321(19) 0.0365(6) Uani 1 1 d . . .
C5 C 0.9250(4) 0.28534(14) 0.44803(19) 0.0452(7) Uani 1 1 d . . .
H5 H 0.9370 0.3250 0.4152 0.054 Uiso 1 1 calc R . .
C6 C 0.8456(4) 0.22895(14) 0.40420(19) 0.0435(7) Uani 1 1 d . . .
H6 H 0.8029 0.2311 0.3409 0.052 Uiso 1 1 calc R . .
C7 C 0.8265(4) 0.16810(12) 0.45135(18) 0.0341(6) Uani 1 1 d . . .
C8 C 0.8911(3) 0.16491(12) 0.54777(17) 0.0298(5) Uani 1 1 d . . .
C9 C 0.9699(3) 0.22301(12) 0.59249(18) 0.0348(6) Uani 1 1 d . . .
H9 H 1.0109 0.2220 0.6561 0.042 Uiso 1 1 calc R . .
C10 C 0.7419(4) 0.11151(14) 0.40108(18) 0.0387(6) Uani 1 1 d . . .
H10 H 0.6942 0.1182 0.3389 0.046 Uiso 1 1 calc R . .
C11 C 0.6214(4) -0.00173(16) 0.3805(2) 0.0467(7) Uani 1 1 d . . .
H11 H 0.5074 -0.0015 0.3993 0.056 Uiso 1 1 calc R . .
C12 C 0.5888(4) 0.00435(16) 0.27665(19) 0.0442(7) Uani 1 1 d . . .
H12A H 0.6987 0.0073 0.2552 0.053 Uiso 1 1 calc R . .
H12B H 0.5236 0.0456 0.2581 0.053 Uiso 1 1 calc R . .
C13 C 0.4877(5) -0.05667(19) 0.2329(2) 0.0676(11) Uani 1 1 d . . .
H13A H 0.3690 -0.0531 0.2431 0.081 Uiso 1 1 calc R . .
H13B H 0.4846 -0.0552 0.1665 0.081 Uiso 1 1 calc R . .
C14 C 0.5586(6) -0.12312(17) 0.2684(2) 0.0649(10) Uani 1 1 d . . .
H14A H 0.6646 -0.1318 0.2448 0.078 Uiso 1 1 calc R . .
H14B H 0.4759 -0.1583 0.2443 0.078 Uiso 1 1 calc R . .
C15 C 0.5984(4) -0.12856(14) 0.37408(19) 0.0418(7) Uani 1 1 d . . .
H15A H 0.4910 -0.1298 0.3982 0.050 Uiso 1 1 calc R . .
H15B H 0.6622 -0.1701 0.3924 0.050 Uiso 1 1 calc R . .
C16 C 0.7059(4) -0.06741(15) 0.41289(19) 0.0452(7) Uani 1 1 d . . .
H16 H 0.8150 -0.0696 0.3891 0.054 Uiso 1 1 calc R . .
C17 C 0.7597(4) -0.11606(13) 0.56801(19) 0.0394(6) Uani 1 1 d . . .
H17 H 0.7192 -0.1567 0.5396 0.047 Uiso 1 1 calc R . .
C18 C 0.8232(4) -0.11771(12) 0.66516(18) 0.0343(6) Uani 1 1 d . . .
C19 C 0.8169(4) -0.17845(14) 0.7150(2) 0.0454(7) Uani 1 1 d . . .
H19 H 0.7646 -0.2164 0.6838 0.054 Uiso 1 1 calc R . .
C20 C 0.8845(4) -0.18418(13) 0.80740(19) 0.0420(7) Uani 1 1 d . . .
H20 H 0.8791 -0.2251 0.8385 0.050 Uiso 1 1 calc R . .
C21 C 0.9616(3) -0.12688(13) 0.85357(18) 0.0328(5) Uani 1 1 d . . .
C22 C 0.9704(3) -0.06645(13) 0.80777(17) 0.0343(6) Uani 1 1 d . . .
H22 H 1.0235 -0.0292 0.8402 0.041 Uiso 1 1 calc R . .
C23 C 0.9010(3) -0.05978(12) 0.71316(17) 0.0315(5) Uani 1 1 d . . .
C24 C 1.0064(4) -0.18113(14) 1.00311(19) 0.0439(7) Uani 1 1 d . . .
H24A H 1.0837 -0.2181 0.9941 0.053 Uiso 1 1 calc R . .
H24B H 0.8876 -0.1972 0.9871 0.053 Uiso 1 1 calc R . .
C25 C 1.0424(4) -0.15859(15) 1.0988(2) 0.0451(7) Uani 1 1 d . . .
C26 C 1.0647(4) -0.13870(18) 1.1755(2) 0.0568(9) Uani 1 1 d . . .
H26 H 1.0822 -0.1230 1.2362 0.068 Uiso 1 1 calc R . .
N1 N 0.7534(3) -0.06290(10) 0.51592(14) 0.0338(5) Uani 1 1 d . . .
N2 N 0.7266(3) 0.05192(11) 0.43539(14) 0.0346(5) Uani 1 1 d . . .
O3 O 1.0689(3) 0.33387(9) 0.59543(14) 0.0486(5) Uani 1 1 d . . .
O1 O 0.8799(2) 0.11050(9) 0.59802(12) 0.0364(4) Uani 1 1 d . . .
O2 O 0.9115(3) -0.00046(9) 0.67406(12) 0.0380(4) Uani 1 1 d . . .
O4 O 1.0322(2) -0.12496(9) 0.94619(12) 0.0396(4) Uani 1 1 d . . .
Ni1 Ni 0.81771(4) 0.024351(15) 0.55519(2) 0.02775(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.162(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.451(4) . ?
C3 O3 1.431(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O3 1.371(3) . ?
C4 C9 1.377(3) . ?
C4 C5 1.395(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(3) . ?
C7 C10 1.430(4) . ?
C8 O1 1.311(3) . ?
C8 C9 1.404(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.289(3) . ?
C10 H10 0.9300 . ?
C11 N2 1.483(4) . ?
C11 C16 1.489(4) . ?
C11 C12 1.503(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.514(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.477(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.529(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N1 1.492(3) . ?
C16 H16 0.9800 . ?
C17 N1 1.291(3) . ?
C17 C18 1.422(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(4) . ?
C18 C23 1.418(3) . ?
C19 C20 1.367(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 O4 1.372(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.402(3) . ?
C22 H22 0.9300 . ?
C23 O2 1.309(3) . ?
C24 O4 1.421(3) . ?
C24 C25 1.450(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.174(4) . ?
C26 H26 0.9300 . ?
N1 Ni1 1.850(2) . ?
N2 Ni1 1.854(2) . ?
O1 Ni1 1.8416(17) . ?
O2 Ni1 1.8314(18) . ?

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
C2 C1 H1 180.0 . . ?
C1 C2 C3 178.8(4) . . ?
O3 C3 C2 113.1(2) . . ?
O3 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
O3 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O3 C4 C9 114.5(2) . . ?
O3 C4 C5 124.1(2) . . ?
C9 C4 C5 121.4(2) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 122.5(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C10 119.3(2) . . ?
C8 C7 C10 122.0(2) . . ?
O1 C8 C9 118.0(2) . . ?
O1 C8 C7 123.4(2) . . ?
C9 C8 C7 118.6(2) . . ?
C4 C9 C8 120.7(2) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C7 125.0(2) . . ?
N2 C10 H10 117.5 . . ?
C7 C10 H10 117.5 . . ?
N2 C11 C16 105.8(2) . . ?
N2 C11 C12 118.0(3) . . ?
C16 C11 C12 112.1(3) . . ?
N2 C11 H11 106.8 . . ?
C16 C11 H11 106.8 . . ?
C12 C11 H11 106.8 . . ?
C11 C12 C13 110.3(3) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 114.7(3) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 114.5(3) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 108.8(2) . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C11 C16 N1 106.6(2) . . ?
C11 C16 C15 112.6(3) . . ?
N1 C16 C15 116.5(2) . . ?
C11 C16 H16 106.9 . . ?
N1 C16 H16 106.9 . . ?
C15 C16 H16 106.9 . . ?
N1 C17 C18 125.5(2) . . ?
N1 C17 H17 117.3 . . ?
C18 C17 H17 117.3 . . ?
C19 C18 C23 118.5(2) . . ?
C19 C18 C17 120.1(2) . . ?
C23 C18 C17 121.4(2) . . ?
C20 C19 C18 122.8(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 118.1(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
O4 C21 C22 114.5(2) . . ?
O4 C21 C20 124.4(2) . . ?
C22 C21 C20 121.1(2) . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
O2 C23 C22 118.3(2) . . ?
O2 C23 C18 123.6(2) . . ?
C22 C23 C18 118.1(2) . . ?
O4 C24 C25 107.9(2) . . ?
O4 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
O4 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C24 176.9(4) . . ?
C25 C26 H26 180.0 . . ?
C17 N1 C16 121.8(2) . . ?
C17 N1 Ni1 126.00(18) . . ?
C16 N1 Ni1 111.98(17) . . ?
C10 N2 C11 121.1(2) . . ?
C10 N2 Ni1 126.09(18) . . ?
C11 N2 Ni1 112.77(18) . . ?
C4 O3 C3 117.9(2) . . ?
C8 O1 Ni1 126.82(16) . . ?
C23 O2 Ni1 127.50(16) . . ?
C21 O4 C24 119.1(2) . . ?
O2 Ni1 O1 83.37(8) . . ?
O2 Ni1 N1 95.10(9) . . ?
O1 Ni1 N1 178.12(9) . . ?
O2 Ni1 N2 178.25(9) . . ?
O1 Ni1 N2 94.99(9) . . ?
N1 Ni1 N2 86.55(9) . . ?

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
C1 C2 C3 O3 126(18) . . . . ?
O3 C4 C5 C6 -180.0(3) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C10 179.8(3) . . . . ?
C6 C7 C8 O1 -179.9(3) . . . . ?
C10 C7 C8 O1 0.5(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C10 C7 C8 C9 -178.9(2) . . . . ?
O3 C4 C9 C8 -179.1(2) . . . . ?
C5 C4 C9 C8 1.0(4) . . . . ?
O1 C8 C9 C4 179.2(2) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C6 C7 C10 N2 175.3(3) . . . . ?
C8 C7 C10 N2 -5.1(4) . . . . ?
N2 C11 C12 C13 177.0(3) . . . . ?
C16 C11 C12 C13 53.7(4) . . . . ?
C11 C12 C13 C14 -49.3(4) . . . . ?
C12 C13 C14 C15 49.0(5) . . . . ?
C13 C14 C15 C16 -49.9(4) . . . . ?
N2 C11 C16 N1 42.2(3) . . . . ?
C12 C11 C16 N1 172.2(2) . . . . ?
N2 C11 C16 C15 171.2(2) . . . . ?
C12 C11 C16 C15 -58.9(4) . . . . ?
C14 C15 C16 C11 54.7(4) . . . . ?
C14 C15 C16 N1 178.4(3) . . . . ?
N1 C17 C18 C19 177.5(3) . . . . ?
N1 C17 C18 C23 -5.4(5) . . . . ?
C23 C18 C19 C20 -0.8(5) . . . . ?
C17 C18 C19 C20 176.4(3) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 O4 179.0(3) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
O4 C21 C22 C23 -178.8(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 O2 179.0(2) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C19 C18 C23 O2 -178.9(3) . . . . ?
C17 C18 C23 O2 4.0(4) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C17 C18 C23 C22 -176.1(3) . . . . ?
O4 C24 C25 C26 73(6) . . . . ?
C18 C17 N1 C16 172.1(3) . . . . ?
C18 C17 N1 Ni1 -2.4(4) . . . . ?
C11 C16 N1 C17 150.3(3) . . . . ?
C15 C16 N1 C17 23.7(4) . . . . ?
C11 C16 N1 Ni1 -34.5(3) . . . . ?
C15 C16 N1 Ni1 -161.1(2) . . . . ?
C7 C10 N2 C11 173.8(3) . . . . ?
C7 C10 N2 Ni1 -2.8(4) . . . . ?
C16 C11 N2 C10 148.8(3) . . . . ?
C12 C11 N2 C10 22.4(4) . . . . ?
C16 C11 N2 Ni1 -34.2(3) . . . . ?
C12 C11 N2 Ni1 -160.6(2) . . . . ?
C9 C4 O3 C3 -172.9(2) . . . . ?
C5 C4 O3 C3 7.0(4) . . . . ?
C2 C3 O3 C4 69.9(3) . . . . ?
C9 C8 O1 Ni1 -168.91(18) . . . . ?
C7 C8 O1 Ni1 11.6(4) . . . . ?
C22 C23 O2 Ni1 -174.80(19) . . . . ?
C18 C23 O2 Ni1 5.1(4) . . . . ?
C22 C21 O4 C24 170.3(2) . . . . ?
C20 C21 O4 C24 -9.0(4) . . . . ?
C25 C24 O4 C21 -162.0(2) . . . . ?
C23 O2 Ni1 O1 169.2(2) . . . . ?
C23 O2 Ni1 N1 -9.7(2) . . . . ?
C23 O2 Ni1 N2 -170(3) . . . . ?
C8 O1 Ni1 O2 164.4(2) . . . . ?
C8 O1 Ni1 N1 -160(3) . . . . ?
C8 O1 Ni1 N2 -15.0(2) . . . . ?
C17 N1 Ni1 O2 8.3(3) . . . . ?
C16 N1 Ni1 O2 -166.66(19) . . . . ?
C17 N1 Ni1 O1 -27(3) . . . . ?
C16 N1 Ni1 O1 158(3) . . . . ?
C17 N1 Ni1 N2 -172.3(3) . . . . ?
C16 N1 Ni1 N2 12.8(2) . . . . ?
C10 N2 Ni1 O2 -10(3) . . . . ?
C11 N2 Ni1 O2 173(3) . . . . ?
C10 N2 Ni1 O1 10.5(3) . . . . ?
C11 N2 Ni1 O1 -166.3(2) . . . . ?
C10 N2 Ni1 N1 -170.6(3) . . . . ?
C11 N2 Ni1 N1 12.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.187
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
