# Electronic Supplementary Material (ESI) for RSC Advances.
# 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_c111206b
#TrackingRef 'complex1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H7 Cu N3 O5'
_chemical_formula_weight         312.73

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'
Cu Cu 0.3201 1.2651 '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'

_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                   10.3314(15)
_cell_length_b                   12.3196(18)
_cell_length_c                   19.042(3)
_cell_angle_alpha                106.785(3)
_cell_angle_beta                 93.694(3)
_cell_angle_gamma                94.284(3)
_cell_volume                     2304.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.184356
_cell_measurement_theta_max      54.96926

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16474
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.49
_reflns_number_total             10233
_reflns_number_gt                7668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10233
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1780
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002

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 0.10869(6) 0.47926(5) 0.22495(3) 0.01697(16) Uani 1 1 d . . .
Cu2 Cu 0.34595(6) 0.54578(5) 0.28994(3) 0.01688(16) Uani 1 1 d . . .
Cu3 Cu -0.41150(6) 1.20678(6) 0.39764(4) 0.0311(2) Uani 1 1 d . . .
Cu4 Cu 0.88105(6) 0.83383(6) 0.03246(4) 0.0314(2) Uani 1 1 d . . .
O6 O 0.1694(4) 0.3278(3) 0.1927(2) 0.0311(9) Uani 1 1 d . . .
O12 O -0.2520(4) 1.2987(3) 0.4370(2) 0.0308(9) Uani 1 1 d . . .
O4 O 0.7177(4) 0.7441(3) -0.0089(2) 0.0302(9) Uani 1 1 d . . .
O1 O 0.3734(4) 0.5722(4) 0.1968(2) 0.0327(10) Uani 1 1 d . . .
O14 O 0.0843(4) 0.6397(3) 0.2633(2) 0.0311(9) Uani 1 1 d . . .
O10 O 0.0825(4) 1.4577(4) 0.3210(2) 0.0295(9) Uani 1 1 d . . .
O13 O 0.2856(4) 0.7000(3) 0.3194(2) 0.0296(9) Uani 1 1 d . . .
O9 O 0.2863(4) 1.5046(3) 0.3738(2) 0.0290(9) Uani 1 1 d . . .
N11 N 0.3830(4) 1.4272(4) 0.6208(2) 0.0225(10) Uani 1 1 d . . .
O8 O 1.0425(4) 0.9276(4) 0.0701(3) 0.0450(12) Uani 1 1 d . . .
O16 O -0.5678(4) 1.1070(3) 0.3574(3) 0.0458(13) Uani 1 1 d . . .
O2 O 0.1786(4) 0.5086(4) 0.1348(2) 0.0326(10) Uani 1 1 d . . .
O3 O 0.7337(4) 0.7304(4) 0.1046(2) 0.0363(10) Uani 1 1 d . . .
N3 N 0.0958(4) 0.5569(4) -0.1900(2) 0.0260(10) Uani 1 1 d . . .
N10 N 0.2833(4) 1.3475(4) 0.5927(2) 0.0215(9) Uani 1 1 d . . .
O15 O -0.7087(4) 1.2259(3) 0.3400(3) 0.0420(11) Uani 1 1 d . . .
O5 O 0.3744(4) 0.3852(3) 0.2412(2) 0.0326(10) Uani 1 1 d . . .
N6 N 1.7868(4) 0.9681(4) 0.0822(3) 0.0321(11) Uani 1 1 d . . .
N1 N 0.2648(4) 0.5708(4) -0.1166(2) 0.0201(9) Uani 1 1 d . . .
N9 N -0.3103(4) 1.0816(4) 0.3319(3) 0.0268(10) Uani 1 1 d . . .
N7 N -0.1469(4) 0.9912(4) 0.2986(3) 0.0238(10) Uani 1 1 d . . .
C22 C 0.0603(5) 1.3160(5) 0.5385(3) 0.0243(12) Uani 1 1 d . . .
H22 H 0.0370 1.2814 0.5739 0.029 Uiso 1 1 calc R . .
C4 C 0.4633(5) 0.6426(4) -0.0361(3) 0.0206(11) Uani 1 1 d . . .
H4 H 0.5007 0.6631 -0.0741 0.025 Uiso 1 1 calc R . .
C5 C 0.3370(5) 0.5920(4) -0.0464(3) 0.0192(11) Uani 1 1 d . . .
N2 N 0.1354(4) 0.5776(4) -0.1206(2) 0.0245(10) Uani 1 1 d . . .
N8 N -0.1827(4) 1.0859(4) 0.3454(3) 0.0291(11) Uani 1 1 d . . .
N12 N 0.4560(4) 1.3889(4) 0.6651(2) 0.0235(10) Uani 1 1 d . . .
C23 C 0.1871(5) 1.3606(5) 0.5388(3) 0.0233(11) Uani 1 1 d . . .
N5 N 1.6588(4) 0.9583(4) 0.0786(3) 0.0350(12) Uani 1 1 d . . .
N4 N 1.6235(4) 1.0565(4) 0.1184(3) 0.0298(11) Uani 1 1 d . . .
C27 C 0.2903(5) 1.2590(5) 0.6201(4) 0.0337(14) Uani 1 1 d . . .
H27 H 0.2325 1.1936 0.6097 0.040 Uiso 1 1 calc R . .
O11 O -0.1945(4) 1.2099(4) 0.5195(3) 0.0454(12) Uani 1 1 d . . .
C29 C 0.1701(5) 1.4636(5) 0.3715(3) 0.0231(11) Uani 1 1 d . . .
C3 C 0.5331(5) 0.6625(4) 0.0311(3) 0.0224(11) Uani 1 1 d . . .
C6 C 0.2771(5) 0.5629(4) 0.0096(3) 0.0218(11) Uani 1 1 d . . .
H6 H 0.1916 0.5295 0.0018 0.026 Uiso 1 1 calc R . .
C16 C 1.2297(5) 1.1057(5) 0.1338(3) 0.0272(12) Uani 1 1 d . . .
H16 H 1.1421 1.1176 0.1366 0.033 Uiso 1 1 calc R . .
C30 C -0.1702(6) 1.2723(5) 0.4810(3) 0.0276(12) Uani 1 1 d . . .
C24 C 0.2253(5) 1.4122(5) 0.4865(3) 0.0240(12) Uani 1 1 d . . .
H24 H 0.3110 1.4422 0.4879 0.029 Uiso 1 1 calc R . .
C21 C -0.0326(5) 1.3240(5) 0.4837(3) 0.0244(12) Uani 1 1 d . . .
C34 C -0.9159(5) 1.0575(5) 0.3173(3) 0.0265(12) Uani 1 1 d . . .
H34 H -0.9364 1.1306 0.3198 0.032 Uiso 1 1 calc R . .
C33 C -0.0139(5) 0.9680(5) 0.3034(3) 0.0257(12) Uani 1 1 d . . .
C2 C 0.4746(5) 0.6343(5) 0.0876(3) 0.0235(11) Uani 1 1 d . . .
H2 H 0.5214 0.6490 0.1333 0.028 Uiso 1 1 calc R . .
C12 C 1.3936(5) 0.9817(5) 0.0918(3) 0.0291(13) Uani 1 1 d . . .
H12 H 1.4178 0.9104 0.0671 0.035 Uiso 1 1 calc R . .
C9 C 0.2934(5) 0.5524(4) 0.1409(3) 0.0232(11) Uani 1 1 d . . .
C40 C -0.6812(5) 1.1331(5) 0.3430(3) 0.0265(12) Uani 1 1 d . . .
C28 C 0.4018(6) 1.2870(5) 0.6667(3) 0.0317(14) Uani 1 1 d . . .
H28 H 0.4347 1.2430 0.6947 0.038 Uiso 1 1 calc R . .
C26 C 0.0039(5) 1.3726(5) 0.4314(3) 0.0241(12) Uani 1 1 d . . .
H26 H -0.0577 1.3759 0.3944 0.029 Uiso 1 1 calc R . .
C25 C 0.1322(5) 1.4176(4) 0.4322(3) 0.0198(11) Uani 1 1 d . . .
C35 C -0.7880(5) 1.0358(4) 0.3274(3) 0.0247(12) Uani 1 1 d . . .
C7 C 0.3068(5) 0.5456(5) -0.1842(3) 0.0301(13) Uani 1 1 d . . .
H7 H 0.3916 0.5358 -0.1968 0.036 Uiso 1 1 calc R . .
O7 O 1.1914(4) 0.8142(4) 0.0207(3) 0.0665(18) Uani 1 1 d . . .
C38 C -0.3551(6) 0.9854(5) 0.2784(3) 0.0313(13) Uani 1 1 d . . .
H38 H -0.4415 0.9632 0.2597 0.038 Uiso 1 1 calc R . .
C8 C 0.1981(6) 0.5375(5) -0.2300(3) 0.0332(14) Uani 1 1 d . . .
H8 H 0.1951 0.5212 -0.2810 0.040 Uiso 1 1 calc R . .
C10 C 0.6711(5) 0.7144(5) 0.0441(3) 0.0244(12) Uani 1 1 d . . .
C39 C 0.1740(5) 0.7166(4) 0.2968(3) 0.0240(12) Uani 1 1 d . . .
C13 C 1.4877(5) 1.0735(5) 0.1252(3) 0.0277(12) Uani 1 1 d . . .
C37 C -0.2507(6) 0.9264(5) 0.2564(3) 0.0320(13) Uani 1 1 d . . .
H37 H -0.2510 0.8569 0.2203 0.038 Uiso 1 1 calc R . .
C31 C 0.1433(5) 0.8368(4) 0.3057(3) 0.0235(11) Uani 1 1 d . . .
C32 C 0.0144(5) 0.8587(4) 0.2957(3) 0.0239(12) Uani 1 1 d . . .
H32 H -0.0521 0.7995 0.2839 0.029 Uiso 1 1 calc R . .
C36 C -0.7580(5) 0.9263(5) 0.3225(3) 0.0268(12) Uani 1 1 d . . .
H36 H -0.6718 0.9125 0.3304 0.032 Uiso 1 1 calc R . .
C1 C 0.3476(5) 0.5848(4) 0.0774(3) 0.0207(11) Uani 1 1 d . . .
C15 C 1.3232(5) 1.1949(4) 0.1671(3) 0.0229(11) Uani 1 1 d . . .
O67 O -0.4603(6) 1.2120(7) 0.5071(3) 0.102(3) Uani 1 1 d . . .
H67A H -0.3921 1.2041 0.5336 0.152 Uiso 1 1 d R . .
H67B H -0.4888 1.2768 0.5284 0.152 Uiso 1 1 d R . .
C19 C 1.1599(6) 0.9043(5) 0.0593(4) 0.0369(15) Uani 1 1 d . . .
C20 C 0.2862(6) 0.3113(5) 0.2043(3) 0.0261(12) Uani 1 1 d . . .
C11 C 1.2625(5) 1.0008(5) 0.0969(3) 0.0296(13) Uani 1 1 d . . .
C14 C 1.4551(5) 1.1774(5) 0.1637(3) 0.0248(12) Uani 1 1 d . . .
H14 H 1.5193 1.2359 0.1875 0.030 Uiso 1 1 calc R . .
C17 C 1.7297(6) 1.1304(6) 0.1489(5) 0.061(2) Uani 1 1 d . . .
H17 H 1.7316 1.2046 0.1796 0.073 Uiso 1 1 calc R . .
O74 O 0.9633(5) 0.7024(5) -0.0165(4) 0.107(3) Uani 1 1 d . . .
H74A H 0.9093 0.6414 -0.0523 0.161 Uiso 1 1 d R . .
H74B H 1.0334 0.7155 -0.0443 0.161 Uiso 1 1 d R . .
O75 O -0.4769(6) 1.3399(5) 0.3736(5) 0.145(5) Uani 1 1 d . . .
H75A H -0.5706 1.3459 0.3725 0.218 Uiso 1 1 d R . .
H75B H -0.4436 1.4129 0.4064 0.218 Uiso 1 1 d R . .
C18 C 1.8323(6) 1.0728(6) 0.1251(5) 0.055(2) Uani 1 1 d . . .
H18 H 1.9196 1.1008 0.1365 0.066 Uiso 1 1 calc R . .
O17 O -0.1374(8) 0.9818(5) 0.4850(4) 0.111(3) 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
Cu1 O14 1.941(4) . ?
Cu1 O6 1.953(4) . ?
Cu1 O10 1.956(4) 1_545 ?
Cu1 O2 2.019(4) . ?
Cu1 N3 2.147(4) 2_565 ?
Cu1 Cu2 2.6335(9) . ?
Cu2 O1 1.928(4) . ?
Cu2 O9 1.934(4) 1_545 ?
Cu2 O13 1.980(4) . ?
Cu2 O5 1.980(4) . ?
Cu2 N12 2.168(4) 2_676 ?
Cu3 O12 1.906(4) . ?
Cu3 O16 1.925(4) . ?
Cu3 O75 1.979(5) . ?
Cu3 N9 2.081(5) . ?
Cu3 O67 2.160(6) . ?
Cu4 O74 1.910(5) . ?
Cu4 O8 1.926(4) . ?
Cu4 O4 1.933(4) . ?
Cu4 N6 2.009(5) 1_455 ?
O6 C20 1.255(7) . ?
O12 C30 1.276(7) . ?
O4 C10 1.277(7) . ?
O1 C9 1.258(6) . ?
O14 C39 1.267(6) . ?
O10 C29 1.260(6) . ?
O10 Cu1 1.956(4) 1_565 ?
O13 C39 1.256(7) . ?
O9 C29 1.260(6) . ?
O9 Cu2 1.934(4) 1_565 ?
N11 N12 1.306(6) . ?
N11 N10 1.337(6) . ?
O8 C19 1.283(7) . ?
O16 C40 1.272(7) . ?
O2 C9 1.250(7) . ?
O3 C10 1.241(7) . ?
N3 N2 1.302(6) . ?
N3 C8 1.339(7) . ?
N3 Cu1 2.147(4) 2_565 ?
N10 C27 1.342(7) . ?
N10 C23 1.435(7) . ?
O15 C40 1.214(7) . ?
O5 C20 1.256(7) . ?
N6 N5 1.314(6) . ?
N6 C18 1.343(8) . ?
N6 Cu4 2.009(5) 1_655 ?
N1 C7 1.343(6) . ?
N1 N2 1.344(6) . ?
N1 C5 1.432(6) . ?
N9 N8 1.322(6) . ?
N9 C38 1.348(7) . ?
N7 N8 1.340(6) . ?
N7 C37 1.351(7) . ?
N7 C33 1.427(7) . ?
C22 C23 1.381(7) . ?
C22 C21 1.402(7) . ?
C4 C3 1.375(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.386(7) . ?
N12 C28 1.345(7) . ?
N12 Cu2 2.168(4) 2_676 ?
C23 C24 1.388(7) . ?
N5 N4 1.320(6) . ?
N4 C17 1.354(8) . ?
N4 C13 1.442(7) . ?
C27 C28 1.366(8) . ?
O11 C30 1.229(7) . ?
C29 C25 1.487(7) . ?
C3 C2 1.382(7) . ?
C3 C10 1.493(7) . ?
C6 C1 1.385(7) . ?
C16 C11 1.361(7) . ?
C16 C15 1.379(7) . ?
C30 C21 1.505(7) . ?
C24 C25 1.386(7) . ?
C21 C26 1.361(7) . ?
C34 C35 1.380(7) . ?
C34 C33 1.393(7) 1_455 ?
C33 C32 1.367(7) . ?
C33 C34 1.393(7) 1_655 ?
C2 C1 1.382(7) . ?
C12 C11 1.397(7) . ?
C12 C13 1.402(8) . ?
C9 C1 1.506(7) . ?
C40 C35 1.516(7) . ?
C26 C25 1.396(7) . ?
C35 C36 1.385(7) . ?
C7 C8 1.357(8) . ?
O7 C19 1.222(7) . ?
C38 C37 1.367(8) . ?
C39 C31 1.501(7) . ?
C13 C14 1.359(8) . ?
C31 C32 1.391(7) . ?
C31 C36 1.395(7) 1_655 ?
C36 C31 1.395(7) 1_455 ?
C15 C14 1.398(7) . ?
C15 C20 1.495(7) 1_665 ?
C19 C11 1.507(8) . ?
C20 C15 1.495(7) 1_445 ?
C17 C18 1.349(9) . ?

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
O14 Cu1 O6 168.69(16) . . ?
O14 Cu1 O10 90.50(18) . 1_545 ?
O6 Cu1 O10 89.53(17) . 1_545 ?
O14 Cu1 O2 89.66(18) . . ?
O6 Cu1 O2 87.78(17) . . ?
O10 Cu1 O2 167.01(16) 1_545 . ?
O14 Cu1 N3 89.59(17) . 2_565 ?
O6 Cu1 N3 101.72(17) . 2_565 ?
O10 Cu1 N3 92.14(16) 1_545 2_565 ?
O2 Cu1 N3 100.85(16) . 2_565 ?
O14 Cu1 Cu2 83.43(12) . . ?
O6 Cu1 Cu2 85.42(12) . . ?
O10 Cu1 Cu2 80.59(12) 1_545 . ?
O2 Cu1 Cu2 86.52(12) . . ?
N3 Cu1 Cu2 169.84(12) 2_565 . ?
O1 Cu2 O9 168.87(16) . 1_545 ?
O1 Cu2 O13 86.10(18) . . ?
O9 Cu2 O13 94.92(17) 1_545 . ?
O1 Cu2 O5 86.31(18) . . ?
O9 Cu2 O5 90.44(17) 1_545 . ?
O13 Cu2 O5 166.59(16) . . ?
O1 Cu2 N12 92.66(16) . 2_676 ?
O9 Cu2 N12 98.38(16) 1_545 2_676 ?
O13 Cu2 N12 92.14(17) . 2_676 ?
O5 Cu2 N12 99.25(17) . 2_676 ?
O1 Cu2 Cu1 81.50(12) . . ?
O9 Cu2 Cu1 87.53(12) 1_545 . ?
O13 Cu2 Cu1 85.17(12) . . ?
O5 Cu2 Cu1 82.78(12) . . ?
N12 Cu2 Cu1 173.71(12) 2_676 . ?
O12 Cu3 O16 177.00(17) . . ?
O12 Cu3 O75 87.99(19) . . ?
O16 Cu3 O75 94.8(2) . . ?
O12 Cu3 N9 90.51(18) . . ?
O16 Cu3 N9 86.95(18) . . ?
O75 Cu3 N9 127.5(3) . . ?
O12 Cu3 O67 90.7(2) . . ?
O16 Cu3 O67 89.4(2) . . ?
O75 Cu3 O67 108.3(4) . . ?
N9 Cu3 O67 124.2(3) . . ?
O74 Cu4 O8 94.5(2) . . ?
O74 Cu4 O4 86.4(2) . . ?
O8 Cu4 O4 177.0(2) . . ?
O74 Cu4 N6 177.4(2) . 1_455 ?
O8 Cu4 N6 88.10(18) . 1_455 ?
O4 Cu4 N6 91.05(18) . 1_455 ?
C20 O6 Cu1 122.0(4) . . ?
C30 O12 Cu3 121.9(4) . . ?
C10 O4 Cu4 105.5(3) . . ?
C9 O1 Cu2 128.2(4) . . ?
C39 O14 Cu1 124.4(4) . . ?
C29 O10 Cu1 126.3(4) . 1_565 ?
C39 O13 Cu2 120.6(4) . . ?
C29 O9 Cu2 119.6(3) . 1_565 ?
N12 N11 N10 106.5(4) . . ?
C19 O8 Cu4 129.4(4) . . ?
C40 O16 Cu3 128.5(4) . . ?
C9 O2 Cu1 117.7(4) . . ?
N2 N3 C8 109.1(4) . . ?
N2 N3 Cu1 119.8(3) . 2_565 ?
C8 N3 Cu1 129.3(4) . 2_565 ?
N11 N10 C27 111.5(4) . . ?
N11 N10 C23 120.9(4) . . ?
C27 N10 C23 127.6(5) . . ?
C20 O5 Cu2 123.8(4) . . ?
N5 N6 C18 109.0(5) . . ?
N5 N6 Cu4 120.0(4) . 1_655 ?
C18 N6 Cu4 130.8(4) . 1_655 ?
C7 N1 N2 110.3(4) . . ?
C7 N1 C5 129.6(4) . . ?
N2 N1 C5 120.1(4) . . ?
N8 N9 C38 110.3(5) . . ?
N8 N9 Cu3 119.3(4) . . ?
C38 N9 Cu3 130.1(4) . . ?
N8 N7 C37 111.4(4) . . ?
N8 N7 C33 118.8(4) . . ?
C37 N7 C33 129.6(5) . . ?
C23 C22 C21 118.6(5) . . ?
C3 C4 C5 119.3(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 N1 119.1(4) . . ?
C6 C5 N1 119.0(5) . . ?
N3 N2 N1 107.1(4) . . ?
N9 N8 N7 105.7(4) . . ?
N11 N12 C28 109.5(4) . . ?
N11 N12 Cu2 126.4(3) . 2_676 ?
C28 N12 Cu2 122.7(4) . 2_676 ?
C22 C23 C24 122.3(5) . . ?
C22 C23 N10 118.5(5) . . ?
C24 C23 N10 119.2(5) . . ?
N6 N5 N4 107.2(4) . . ?
N5 N4 C17 110.5(5) . . ?
N5 N4 C13 120.8(5) . . ?
C17 N4 C13 128.7(5) . . ?
N10 C27 C28 104.1(5) . . ?
O10 C29 O9 124.9(5) . . ?
O10 C29 C25 116.8(5) . . ?
O9 C29 C25 118.3(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C10 121.0(5) . . ?
C2 C3 C10 119.5(5) . . ?
C1 C6 C5 118.4(5) . . ?
C11 C16 C15 121.6(5) . . ?
O11 C30 O12 126.1(5) . . ?
O11 C30 C21 119.3(5) . . ?
O12 C30 C21 114.6(5) . . ?
C23 C24 C25 118.2(5) . . ?
C26 C21 C22 119.8(5) . . ?
C26 C21 C30 120.9(5) . . ?
C22 C21 C30 119.2(5) . . ?
C35 C34 C33 118.9(5) . 1_455 ?
C32 C33 C34 121.6(5) . 1_655 ?
C32 C33 N7 119.2(5) . . ?
C34 C33 N7 119.3(5) 1_655 . ?
C1 C2 C3 121.2(5) . . ?
C11 C12 C13 117.9(5) . . ?
O2 C9 O1 125.7(5) . . ?
O2 C9 C1 120.2(5) . . ?
O1 C9 C1 114.1(5) . . ?
O15 C40 O16 126.1(5) . . ?
O15 C40 C35 119.3(5) . . ?
O16 C40 C35 114.6(5) . . ?
N12 C28 C27 108.4(5) . . ?
C21 C26 C25 121.2(5) . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 C29 120.4(5) . . ?
C26 C25 C29 119.6(5) . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 C40 119.1(5) . . ?
C36 C35 C40 120.6(5) . . ?
N1 C7 C8 104.6(5) . . ?
N9 C38 C37 107.7(5) . . ?
N3 C8 C7 108.9(5) . . ?
O3 C10 O4 122.9(5) . . ?
O3 C10 C3 120.4(5) . . ?
O4 C10 C3 116.6(5) . . ?
O13 C39 O14 125.7(5) . . ?
O13 C39 C31 118.7(5) . . ?
O14 C39 C31 115.6(5) . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 N4 119.0(5) . . ?
C12 C13 N4 118.8(5) . . ?
N7 C37 C38 104.8(5) . . ?
C32 C31 C36 119.6(5) . 1_655 ?
C32 C31 C39 119.3(5) . . ?
C36 C31 C39 121.1(5) 1_655 . ?
C33 C32 C31 119.5(5) . . ?
C35 C36 C31 120.2(5) . 1_455 ?
C2 C1 C6 119.8(5) . . ?
C2 C1 C9 117.6(5) . . ?
C6 C1 C9 122.6(5) . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 C20 121.2(5) . 1_665 ?
C14 C15 C20 119.2(5) . 1_665 ?
O7 C19 O8 125.3(6) . . ?
O7 C19 C11 120.1(5) . . ?
O8 C19 C11 114.5(5) . . ?
O6 C20 O5 125.6(5) . . ?
O6 C20 C15 116.3(5) . 1_445 ?
O5 C20 C15 118.1(5) . 1_445 ?
C16 C11 C12 119.9(5) . . ?
C16 C11 C19 121.3(5) . . ?
C12 C11 C19 118.7(5) . . ?
C13 C14 C15 118.7(5) . . ?
C18 C17 N4 104.9(6) . . ?
N6 C18 C17 108.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 901576'
#######################################################################
#
#                 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_c101124a2
#TrackingRef 'complex2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H36 N6 Ni3 O26'
_chemical_formula_weight         976.70

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.958(2)
_cell_length_b                   10.909(4)
_cell_length_c                   11.877(4)
_cell_angle_alpha                82.523(10)
_cell_angle_beta                 82.286(10)
_cell_angle_gamma                71.561(9)
_cell_volume                     843.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.202400
_cell_measurement_theta_max      54.96992

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5590
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2951
_reflns_number_gt                2473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2951
_refine_ls_number_parameters     318
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.028
_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 0.5000 1.0000 0.5000 0.0244(2) Uani 1 2 d SD . .
Ni2 Ni 0.5000 0.5000 0.0000 0.0231(2) Uani 1 2 d SD . .
Ni3 Ni 0.0000 1.0000 1.0000 0.0269(2) Uani 1 2 d SD . .
O1 O 0.3877(5) 0.8474(3) 0.5239(3) 0.0279(8) Uani 1 1 d . . .
O9 O 0.8084(5) 0.4076(3) 0.0291(3) 0.0269(7) Uani 1 1 d D . .
O6 O 0.4561(5) 0.3191(3) 0.0111(3) 0.0277(7) Uani 1 1 d . . .
O11 O -0.2699(5) 0.9637(4) 1.0230(3) 0.0424(9) Uani 1 1 d D . .
O2 O 0.1084(5) 0.8960(3) 0.6468(3) 0.0360(9) Uani 1 1 d . . .
O4 O 0.1197(6) 0.2926(3) 0.7396(3) 0.0382(9) Uani 1 1 d . . .
O8 O 0.2467(6) 1.1026(3) 0.5950(3) 0.0448(10) Uani 1 1 d D . .
O10 O -0.0806(6) 1.1297(4) 0.8629(4) 0.0475(10) Uani 1 1 d D . .
O7 O 0.6706(6) 0.9357(4) 0.6410(3) 0.0419(9) Uani 1 1 d D . .
O5 O 0.3916(5) 0.1619(3) 0.1356(3) 0.0369(9) Uani 1 1 d . . .
O3 O 0.0534(5) 0.4544(3) 0.8466(3) 0.0309(8) Uani 1 1 d . . .
N1 N 0.3263(5) 0.4698(3) 0.3447(3) 0.0204(8) Uani 1 1 d . . .
N2 N 0.3846(5) 0.5435(3) 0.2551(3) 0.0239(9) Uani 1 1 d . . .
C1 C 0.2188(6) 0.6923(4) 0.5689(4) 0.0200(9) Uani 1 1 d . . .
C3 C 0.2725(6) 0.5194(4) 0.4541(4) 0.0208(10) Uani 1 1 d . . .
N3 N 0.4225(5) 0.4745(3) 0.1688(3) 0.0235(9) Uani 1 1 d . . .
C2 C 0.2746(7) 0.6437(4) 0.4634(4) 0.0229(10) Uani 1 1 d . . .
H2 H 0.311(7) 0.688(4) 0.409(4) 0.027 Uiso 1 1 d . . .
C6 C 0.1605(7) 0.6175(4) 0.6624(4) 0.0228(10) Uani 1 1 d . . .
H6 H 0.109(7) 0.655(4) 0.738(4) 0.027 Uiso 1 1 d . . .
C8 C 0.3902(6) 0.3577(4) 0.2015(4) 0.0220(10) Uani 1 1 d . . .
C4 C 0.2233(7) 0.4418(4) 0.5464(4) 0.0213(10) Uani 1 1 d . . .
H4 H 0.231(7) 0.364(4) 0.549(4) 0.026 Uiso 1 1 d . . .
C5 C 0.1669(6) 0.4898(4) 0.6522(4) 0.0200(10) Uani 1 1 d . . .
C11 C 0.4154(7) 0.2705(4) 0.1109(4) 0.0258(10) Uani 1 1 d . . .
C7 C 0.3285(7) 0.3546(4) 0.3152(4) 0.0219(10) Uani 1 1 d . . .
H7 H 0.301(7) 0.288(4) 0.368(4) 0.026 Uiso 1 1 d . . .
O12 O 0.1128(6) 0.8569(4) 0.8904(3) 0.0405(9) Uani 1 1 d D . .
C9 C 0.2377(7) 0.8242(4) 0.5804(4) 0.0248(10) Uani 1 1 d . . .
C10 C 0.1109(6) 0.4056(4) 0.7541(4) 0.0227(10) Uani 1 1 d . . .
O13 O 0.4578(8) 0.8297(5) 0.1884(6) 0.0946(19) Uani 1 1 d D . .
H9A H 0.821(8) 0.460(6) 0.072(5) 0.142 Uiso 1 1 d D . .
H9B H 0.862(8) 0.422(7) -0.038(2) 0.142 Uiso 1 1 d D . .
H11A H -0.368(6) 0.999(7) 1.071(6) 0.142 Uiso 1 1 d D . .
H11B H -0.301(6) 0.914(7) 0.985(6) 0.142 Uiso 1 1 d D . .
H8A H 0.158(9) 1.066(5) 0.625(6) 0.142 Uiso 1 1 d D . .
H8B H 0.252(7) 1.158(6) 0.638(5) 0.142 Uiso 1 1 d D . .
H10A H -0.203(4) 1.156(6) 0.848(6) 0.142 Uiso 1 1 d D . .
H10B H -0.030(9) 1.192(5) 0.847(7) 0.142 Uiso 1 1 d D . .
H7A H 0.625(5) 0.913(9) 0.707(2) 0.142 Uiso 1 1 d D . .
H7B H 0.794(4) 0.932(8) 0.640(3) 0.142 Uiso 1 1 d D . .
H13A H 0.554(8) 0.863(6) 0.187(9) 0.142 Uiso 1 1 d D . .
H13B H 0.506(11) 0.7478(16) 0.204(9) 0.142 Uiso 1 1 d D . .
H12A H 0.099(8) 0.877(5) 0.8196(14) 0.045(17) Uiso 1 1 d D . .
H12B H 0.136(10) 0.7766(19) 0.911(6) 0.08(2) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.026(3) 2_676 ?
Ni1 O1 2.026(3) . ?
Ni1 O8 2.045(3) . ?
Ni1 O8 2.045(3) 2_676 ?
Ni1 O7 2.099(4) 2_676 ?
Ni1 O7 2.099(4) . ?
Ni2 N3 2.011(4) 2_665 ?
Ni2 N3 2.011(4) . ?
Ni2 O6 2.076(3) . ?
Ni2 O6 2.076(3) 2_665 ?
Ni2 O9 2.117(3) . ?
Ni2 O9 2.117(3) 2_665 ?
Ni3 O11 2.016(3) 2_577 ?
Ni3 O11 2.016(3) . ?
Ni3 O10 2.028(4) . ?
Ni3 O10 2.028(4) 2_577 ?
Ni3 O12 2.056(4) . ?
Ni3 O12 2.056(4) 2_577 ?
O1 C9 1.241(5) . ?
O6 C11 1.267(5) . ?
O2 C9 1.253(5) . ?
O4 C10 1.249(5) . ?
O5 C11 1.241(5) . ?
O3 C10 1.244(5) . ?
N1 C7 1.343(5) . ?
N1 N2 1.345(5) . ?
N1 C3 1.430(5) . ?
N2 N3 1.300(5) . ?
C1 C2 1.383(6) . ?
C1 C6 1.384(6) . ?
C1 C9 1.510(6) . ?
C3 C4 1.370(6) . ?
C3 C2 1.380(6) . ?
N3 C8 1.362(5) . ?
C6 C5 1.400(6) . ?
C8 C7 1.360(6) . ?
C8 C11 1.484(6) . ?
C4 C5 1.385(6) . ?
C5 C10 1.507(6) . ?

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
O1 Ni1 O1 180.000(1) 2_676 . ?
O1 Ni1 O8 91.35(13) 2_676 . ?
O1 Ni1 O8 88.65(13) . . ?
O1 Ni1 O8 88.65(13) 2_676 2_676 ?
O1 Ni1 O8 91.35(13) . 2_676 ?
O8 Ni1 O8 180.000(1) . 2_676 ?
O1 Ni1 O7 93.44(14) 2_676 2_676 ?
O1 Ni1 O7 86.56(14) . 2_676 ?
O8 Ni1 O7 86.63(17) . 2_676 ?
O8 Ni1 O7 93.37(17) 2_676 2_676 ?
O1 Ni1 O7 86.56(14) 2_676 . ?
O1 Ni1 O7 93.44(14) . . ?
O8 Ni1 O7 93.37(17) . . ?
O8 Ni1 O7 86.63(17) 2_676 . ?
O7 Ni1 O7 180.000(1) 2_676 . ?
N3 Ni2 N3 180.0(2) 2_665 . ?
N3 Ni2 O6 100.07(13) 2_665 . ?
N3 Ni2 O6 79.93(13) . . ?
N3 Ni2 O6 79.93(13) 2_665 2_665 ?
N3 Ni2 O6 100.07(13) . 2_665 ?
O6 Ni2 O6 180.0 . 2_665 ?
N3 Ni2 O9 91.03(14) 2_665 . ?
N3 Ni2 O9 88.97(14) . . ?
O6 Ni2 O9 89.27(12) . . ?
O6 Ni2 O9 90.73(12) 2_665 . ?
N3 Ni2 O9 88.97(14) 2_665 2_665 ?
N3 Ni2 O9 91.03(14) . 2_665 ?
O6 Ni2 O9 90.73(12) . 2_665 ?
O6 Ni2 O9 89.27(12) 2_665 2_665 ?
O9 Ni2 O9 180.00(18) . 2_665 ?
O11 Ni3 O11 180.0(3) 2_577 . ?
O11 Ni3 O10 87.21(16) 2_577 . ?
O11 Ni3 O10 92.79(16) . . ?
O11 Ni3 O10 92.79(16) 2_577 2_577 ?
O11 Ni3 O10 87.21(16) . 2_577 ?
O10 Ni3 O10 180.000(1) . 2_577 ?
O11 Ni3 O12 89.82(15) 2_577 . ?
O11 Ni3 O12 90.18(15) . . ?
O10 Ni3 O12 88.40(17) . . ?
O10 Ni3 O12 91.60(17) 2_577 . ?
O11 Ni3 O12 90.18(15) 2_577 2_577 ?
O11 Ni3 O12 89.82(15) . 2_577 ?
O10 Ni3 O12 91.60(17) . 2_577 ?
O10 Ni3 O12 88.40(17) 2_577 2_577 ?
O12 Ni3 O12 180.00(16) . 2_577 ?
C9 O1 Ni1 134.9(3) . . ?
C11 O6 Ni2 115.9(3) . . ?
C7 N1 N2 111.8(4) . . ?
C7 N1 C3 128.9(4) . . ?
N2 N1 C3 119.2(3) . . ?
N3 N2 N1 105.5(3) . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 C9 118.2(4) . . ?
C6 C1 C9 121.4(4) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 N1 119.2(4) . . ?
C2 C3 N1 118.7(4) . . ?
N2 N3 C8 110.6(4) . . ?
N2 N3 Ni2 136.6(3) . . ?
C8 N3 Ni2 112.7(3) . . ?
C3 C2 C1 118.6(4) . . ?
C1 C6 C5 120.3(4) . . ?
C7 C8 N3 107.3(4) . . ?
C7 C8 C11 135.4(4) . . ?
N3 C8 C11 117.2(4) . . ?
C3 C4 C5 119.6(4) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C10 120.0(4) . . ?
C6 C5 C10 120.9(4) . . ?
O5 C11 O6 125.6(4) . . ?
O5 C11 C8 120.2(4) . . ?
O6 C11 C8 114.1(4) . . ?
N1 C7 C8 104.7(4) . . ?
O1 C9 O2 126.9(4) . . ?
O1 C9 C1 114.6(4) . . ?
O2 C9 C1 118.4(4) . . ?
O3 C10 O4 124.2(4) . . ?
O3 C10 C5 117.9(4) . . ?
O4 C10 C5 117.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.109


_database_code_depnum_ccdc_archive 'CCDC 901577'
