# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_z
_audit_block_doi                 10.5517/cc13wh4m
_database_code_depnum_ccdc_archive 'CCDC 1039310'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H42 N6 Ni2 O18'
_chemical_formula_weight         1276.44

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                   13.142(6)
_cell_length_b                   12.337(5)
_cell_length_c                   17.656(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.519(9)
_cell_angle_gamma                90.00
_cell_volume                     2715(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_process_details   ?

_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  ?
_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            28282
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6191
_reflns_number_gt                5374
_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)+(0.0678P)²+2.7929P] 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         6191
_refine_ls_number_parameters     406
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.01728(2) 0.39322(2) 0.014224(17) 0.02234(11) Uani 1 1 d . . .
O1 O 0.16828(14) 0.44709(14) 0.06193(12) 0.0323(4) Uani 1 1 d . . .
O2 O 0.13980(14) 0.62551(14) 0.03907(11) 0.0283(4) Uani 1 1 d . . .
O3 O 0.5469(2) 0.3804(2) 0.07003(19) 0.0598(7) Uani 1 1 d D . .
H3A H 0.596(3) 0.341(3) 0.063(3) 0.090 Uiso 1 1 d D . .
O4 O 0.67815(19) 0.4926(2) 0.1323(2) 0.0758(9) Uani 1 1 d . . .
O5 O 0.00468(16) 0.40519(14) 0.12533(11) 0.0326(4) Uani 1 1 d . . .
O6 O -0.02639(15) 0.58201(15) 0.09808(11) 0.0309(4) Uani 1 1 d . . .
O7 O -0.2049(3) 0.3244(3) 0.3150(2) 0.0921(11) Uani 1 1 d D . .
O8 O -0.1455(4) 0.3952(3) 0.4351(2) 0.0990(13) Uani 1 1 d . . .
O9 O -0.2728(5) 0.1770(3) 0.3956(5) 0.169(3) Uani 1 1 d D . .
H9B H -0.3395(18) 0.165(8) 0.383(7) 0.254 Uiso 1 1 d D . .
H9A H -0.240(7) 0.121(5) 0.387(7) 0.254 Uiso 1 1 d D . .
N1 N 0.18680(17) 0.63716(17) 0.22132(12) 0.0272(4) Uani 1 1 d . . .
N2 N 0.06024(17) 0.23662(16) 0.01276(12) 0.0265(4) Uani 1 1 d . . .
N3 N 0.3153(2) -0.2498(2) -0.0378(2) 0.0487(7) Uani 1 1 d . . .
C1 C 0.19776(18) 0.54518(19) 0.06941(14) 0.0235(4) Uani 1 1 d . . .
C2 C 0.31304(19) 0.56653(19) 0.11609(14) 0.0245(5) Uani 1 1 d . . .
C3 C 0.3915(2) 0.50861(19) 0.09625(15) 0.0279(5) Uani 1 1 d . . .
H3 H 0.3714 0.4548 0.0575 0.034 Uiso 1 1 calc R . .
C4 C 0.5002(2) 0.5300(2) 0.13366(17) 0.0332(5) Uani 1 1 d . . .
C5 C 0.5300(2) 0.6103(2) 0.1919(2) 0.0401(7) Uani 1 1 d . . .
H5 H 0.6021 0.6265 0.2160 0.048 Uiso 1 1 calc R . .
C6 C 0.4519(2) 0.6662(2) 0.21387(17) 0.0361(6) Uani 1 1 d . . .
H6 H 0.4726 0.7185 0.2538 0.043 Uiso 1 1 calc R . .
C7 C 0.3426(2) 0.64501(19) 0.17686(14) 0.0266(5) Uani 1 1 d . . .
C8 C 0.5844(2) 0.4667(3) 0.1122(2) 0.0424(7) Uani 1 1 d . . .
C9 C 0.2610(2) 0.7009(2) 0.20562(14) 0.0276(5) Uani 1 1 d . . .
C10 C 0.2661(2) 0.8124(2) 0.21932(16) 0.0348(6) Uani 1 1 d . . .
H10 H 0.3195 0.8540 0.2093 0.042 Uiso 1 1 calc R . .
C11 C 0.1905(3) 0.8600(2) 0.24809(17) 0.0387(6) Uani 1 1 d . . .
H11 H 0.1915 0.9344 0.2567 0.046 Uiso 1 1 calc R . .
C12 C 0.1137(2) 0.7959(2) 0.26388(17) 0.0380(6) Uani 1 1 d . . .
H12 H 0.0619 0.8266 0.2829 0.046 Uiso 1 1 calc R . .
C13 C 0.1146(2) 0.6840(2) 0.25086(15) 0.0292(5) Uani 1 1 d . . .
C14 C 0.0391(2) 0.6111(2) 0.27413(15) 0.0298(5) Uani 1 1 d . . .
C15 C -0.0112(2) 0.5216(2) 0.22828(14) 0.0287(5) Uani 1 1 d . . .
C16 C -0.0737(2) 0.4525(2) 0.25717(17) 0.0366(6) Uani 1 1 d . . .
H16 H -0.1068 0.3934 0.2266 0.044 Uiso 1 1 calc R . .
C17 C -0.0877(3) 0.4702(3) 0.33150(19) 0.0443(7) Uani 1 1 d . . .
C18 C -0.0380(3) 0.5588(3) 0.37657(19) 0.0506(8) Uani 1 1 d . . .
H18 H -0.0463 0.5713 0.4262 0.061 Uiso 1 1 calc R . .
C19 C 0.0238(3) 0.6285(3) 0.34823(18) 0.0434(7) Uani 1 1 d . . .
H19 H 0.0558 0.6881 0.3788 0.052 Uiso 1 1 calc R . .
C20 C -0.00895(19) 0.50095(19) 0.14466(14) 0.0263(5) Uani 1 1 d . . .
C21 C -0.1496(4) 0.3953(3) 0.3654(3) 0.0631(11) Uani 1 1 d . . .
C22 C 0.1357(2) 0.1912(2) 0.07416(17) 0.0397(7) Uani 1 1 d . . .
H22 H 0.1591 0.2288 0.1223 0.048 Uiso 1 1 calc R . .
C23 C 0.1802(3) 0.0912(2) 0.06938(19) 0.0451(8) Uani 1 1 d . . .
H23 H 0.2311 0.0619 0.1140 0.054 Uiso 1 1 calc R . .
C24 C 0.1487(2) 0.0342(2) -0.00266(16) 0.0308(5) Uani 1 1 d . . .
C25 C 0.0668(3) 0.0796(2) -0.06439(17) 0.0388(6) Uani 1 1 d . . .
H25 H 0.0405 0.0429 -0.1127 0.047 Uiso 1 1 calc R . .
C26 C 0.0239(2) 0.1790(2) -0.05481(17) 0.0372(6) Uani 1 1 d . . .
H26 H -0.0322 0.2069 -0.0968 0.045 Uiso 1 1 calc R . .
C27 C 0.2030(2) -0.0681(2) -0.01280(17) 0.0335(6) Uani 1 1 d . . .
C28 C 0.1584(3) -0.1394(3) -0.0739(3) 0.0618(11) Uani 1 1 d . . .
H28 H 0.0892 -0.1284 -0.1083 0.074 Uiso 1 1 calc R . .
C29 C 0.2180(3) -0.2281(3) -0.0838(3) 0.0696(12) Uani 1 1 d . . .
H29 H 0.1866 -0.2751 -0.1260 0.084 Uiso 1 1 calc R . .
C30 C 0.3563(3) -0.1861(3) 0.0243(2) 0.0469(7) Uani 1 1 d . . .
H30 H 0.4236 -0.2029 0.0597 0.056 Uiso 1 1 calc R . .
C31 C 0.3036(3) -0.0951(2) 0.0391(2) 0.0441(7) Uani 1 1 d . . .
H31 H 0.3356 -0.0522 0.0837 0.053 Uiso 1 1 calc R . .
H7A H -0.2347 0.2883 0.3432 0.066 Uiso 1 1 d RD . .


_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 O2 1.992(2) 3_565 ?
Ni1 O1 2.0068(19) . ?
Ni1 N2 2.015(2) . ?
Ni1 O5 2.026(2) . ?
Ni1 O6 2.047(2) 3_565 ?
Ni1 Ni1 2.6937(12) 3_565 ?
O1 C1 1.265(3) . ?
O2 C1 1.261(3) . ?
O2 Ni1 1.992(2) 3_565 ?
O3 C8 1.303(4) . ?
O3 H3A 0.854(10) . ?
O4 C8 1.211(4) . ?
O5 C20 1.258(3) . ?
O6 C20 1.269(3) . ?
O6 Ni1 2.047(2) 3_565 ?
O7 C21 1.295(6) . ?
O7 H7A 0.8512 . ?
O8 C21 1.214(5) . ?
O9 H9B 0.847(10) . ?
O9 H9A 0.847(10) . ?
N1 C9 1.348(3) . ?
N1 C13 1.349(3) . ?
N2 C22 1.337(3) . ?
N2 C26 1.340(3) . ?
N3 C29 1.306(5) . ?
N3 C30 1.317(5) . ?
C1 C2 1.500(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.405(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C8 1.499(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.493(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.491(4) . ?
C14 C19 1.402(4) . ?
C14 C15 1.404(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.508(3) . ?
C16 C17 1.399(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 C21 1.478(5) . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(4) . ?
C24 C27 1.488(3) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.371(4) . ?
C27 C31 1.389(4) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9300 . ?
C31 H31 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 Ni1 O1 167.19(7) 3_565 . ?
O2 Ni1 N2 97.78(8) 3_565 . ?
O1 Ni1 N2 94.54(8) . . ?
O2 Ni1 O5 94.28(8) 3_565 . ?
O1 Ni1 O5 86.76(8) . . ?
N2 Ni1 O5 101.05(8) . . ?
O2 Ni1 O6 86.01(8) 3_565 3_565 ?
O1 Ni1 O6 90.17(8) . 3_565 ?
N2 Ni1 O6 91.60(8) . 3_565 ?
O5 Ni1 O6 167.17(8) . 3_565 ?
O2 Ni1 Ni1 86.40(5) 3_565 3_565 ?
O1 Ni1 Ni1 80.80(6) . 3_565 ?
N2 Ni1 Ni1 165.17(6) . 3_565 ?
O5 Ni1 Ni1 92.78(5) . 3_565 ?
O6 Ni1 Ni1 74.43(5) 3_565 3_565 ?
C1 O1 Ni1 126.16(16) . . ?
C1 O2 Ni1 120.34(16) . 3_565 ?
C8 O3 H3A 113(4) . . ?
C20 O5 Ni1 113.18(16) . . ?
C20 O6 Ni1 133.76(16) . 3_565 ?
C21 O7 H7A 102.3 . . ?
H9B O9 H9A 110.3(19) . . ?
C9 N1 C13 118.2(2) . . ?
C22 N2 C26 117.5(2) . . ?
C22 N2 Ni1 121.97(17) . . ?
C26 N2 Ni1 119.87(17) . . ?
C29 N3 C30 117.2(3) . . ?
O2 C1 O1 125.7(2) . . ?
O2 C1 C2 117.6(2) . . ?
O1 C1 C2 116.6(2) . . ?
C3 C2 C7 120.0(2) . . ?
C3 C2 C1 118.2(2) . . ?
C7 C2 C1 121.8(2) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C8 120.1(3) . . ?
C3 C4 C8 120.6(3) . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 C9 119.7(2) . . ?
C2 C7 C9 121.6(2) . . ?
O4 C8 O3 123.2(3) . . ?
O4 C8 C4 123.5(3) . . ?
O3 C8 C4 113.2(3) . . ?
N1 C9 C10 122.5(2) . . ?
N1 C9 C7 116.4(2) . . ?
C10 C9 C7 120.9(2) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N1 C13 C12 122.0(3) . . ?
N1 C13 C14 117.4(2) . . ?
C12 C13 C14 120.6(2) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C13 118.0(2) . . ?
C15 C14 C13 123.2(2) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 C20 117.0(2) . . ?
C14 C15 C20 123.1(2) . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C21 118.7(3) . . ?
C16 C17 C21 122.4(3) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
O5 C20 O6 125.2(2) . . ?
O5 C20 C15 118.2(2) . . ?
O6 C20 C15 116.5(2) . . ?
O8 C21 O7 122.1(4) . . ?
O8 C21 C17 123.9(4) . . ?
O7 C21 C17 113.9(4) . . ?
N2 C22 C23 123.0(3) . . ?
N2 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 116.4(2) . . ?
C25 C24 C27 122.1(2) . . ?
C23 C24 C27 121.5(2) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
N2 C26 C25 122.4(2) . . ?
N2 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C31 116.4(3) . . ?
C28 C27 C24 122.5(3) . . ?
C31 C27 C24 121.1(3) . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N3 C29 C28 124.2(3) . . ?
N3 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
N3 C30 C31 122.9(3) . . ?
N3 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C27 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C27 C31 H31 120.1 . . ?

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
O2 Ni1 O1 C1 6.6(5) 3_565 . . . ?
N2 Ni1 O1 C1 170.7(2) . . . . ?
O5 Ni1 O1 C1 -88.5(2) . . . . ?
O6 Ni1 O1 C1 79.0(2) 3_565 . . . ?
Ni1 Ni1 O1 C1 4.8(2) 3_565 . . . ?
O2 Ni1 O5 C20 -89.51(18) 3_565 . . . ?
O1 Ni1 O5 C20 77.70(18) . . . . ?
N2 Ni1 O5 C20 171.70(18) . . . . ?
O6 Ni1 O5 C20 1.3(5) 3_565 . . . ?
Ni1 Ni1 O5 C20 -2.91(18) 3_565 . . . ?
O2 Ni1 N2 C22 -141.0(2) 3_565 . . . ?
O1 Ni1 N2 C22 42.6(2) . . . . ?
O5 Ni1 N2 C22 -45.0(2) . . . . ?
O6 Ni1 N2 C22 132.9(2) 3_565 . . . ?
Ni1 Ni1 N2 C22 113.5(3) 3_565 . . . ?
O2 Ni1 N2 C26 48.2(2) 3_565 . . . ?
O1 Ni1 N2 C26 -128.3(2) . . . . ?
O5 Ni1 N2 C26 144.2(2) . . . . ?
O6 Ni1 N2 C26 -38.0(2) 3_565 . . . ?
Ni1 Ni1 N2 C26 -57.3(4) 3_565 . . . ?
Ni1 O2 C1 O1 8.7(3) 3_565 . . . ?
Ni1 O2 C1 C2 -173.70(15) 3_565 . . . ?
Ni1 O1 C1 O2 -9.8(4) . . . . ?
Ni1 O1 C1 C2 172.62(16) . . . . ?
O2 C1 C2 C3 -127.5(2) . . . . ?
O1 C1 C2 C3 50.3(3) . . . . ?
O2 C1 C2 C7 50.6(3) . . . . ?
O1 C1 C2 C7 -131.6(2) . . . . ?
C7 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C4 175.6(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C8 179.7(2) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C8 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C5 C6 C7 C2 -0.7(4) . . . . ?
C5 C6 C7 C9 175.8(3) . . . . ?
C3 C2 C7 C6 2.7(4) . . . . ?
C1 C2 C7 C6 -175.3(2) . . . . ?
C3 C2 C7 C9 -173.7(2) . . . . ?
C1 C2 C7 C9 8.3(4) . . . . ?
C5 C4 C8 O4 -13.3(5) . . . . ?
C3 C4 C8 O4 167.3(3) . . . . ?
C5 C4 C8 O3 166.4(3) . . . . ?
C3 C4 C8 O3 -13.0(4) . . . . ?
C13 N1 C9 C10 0.5(4) . . . . ?
C13 N1 C9 C7 177.1(2) . . . . ?
C6 C7 C9 N1 -129.4(3) . . . . ?
C2 C7 C9 N1 47.0(3) . . . . ?
C6 C7 C9 C10 47.2(4) . . . . ?
C2 C7 C9 C10 -136.4(3) . . . . ?
N1 C9 C10 C11 -1.8(4) . . . . ?
C7 C9 C10 C11 -178.2(2) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C9 N1 C13 C12 1.3(4) . . . . ?
C9 N1 C13 C14 -175.0(2) . . . . ?
C11 C12 C13 N1 -1.8(4) . . . . ?
C11 C12 C13 C14 174.5(3) . . . . ?
N1 C13 C14 C19 133.3(3) . . . . ?
C12 C13 C14 C19 -43.1(4) . . . . ?
N1 C13 C14 C15 -42.1(4) . . . . ?
C12 C13 C14 C15 141.6(3) . . . . ?
C19 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C16 174.8(3) . . . . ?
C19 C14 C15 C20 174.0(3) . . . . ?
C13 C14 C15 C20 -10.6(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C20 C15 C16 C17 -174.9(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C17 C21 -177.1(3) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C21 C17 C18 C19 177.6(3) . . . . ?
C17 C18 C19 C14 -0.9(5) . . . . ?
C15 C14 C19 C18 0.9(5) . . . . ?
C13 C14 C19 C18 -174.6(3) . . . . ?
Ni1 O5 C20 O6 8.2(3) . . . . ?
Ni1 O5 C20 C15 -175.49(17) . . . . ?
Ni1 O6 C20 O5 -11.6(4) 3_565 . . . ?
Ni1 O6 C20 C15 172.04(17) 3_565 . . . ?
C16 C15 C20 O5 -46.6(3) . . . . ?
C14 C15 C20 O5 138.7(3) . . . . ?
C16 C15 C20 O6 130.1(3) . . . . ?
C14 C15 C20 O6 -44.6(3) . . . . ?
C18 C17 C21 O8 -12.9(6) . . . . ?
C16 C17 C21 O8 164.3(4) . . . . ?
C18 C17 C21 O7 170.8(4) . . . . ?
C16 C17 C21 O7 -12.0(6) . . . . ?
C26 N2 C22 C23 3.1(5) . . . . ?
Ni1 N2 C22 C23 -167.9(3) . . . . ?
N2 C22 C23 C24 1.7(6) . . . . ?
C22 C23 C24 C25 -4.8(5) . . . . ?
C22 C23 C24 C27 173.4(3) . . . . ?
C23 C24 C25 C26 3.3(5) . . . . ?
C27 C24 C25 C26 -174.9(3) . . . . ?
C22 N2 C26 C25 -4.7(5) . . . . ?
Ni1 N2 C26 C25 166.5(2) . . . . ?
C24 C25 C26 N2 1.5(5) . . . . ?
C25 C24 C27 C28 -18.7(5) . . . . ?
C23 C24 C27 C28 163.2(4) . . . . ?
C25 C24 C27 C31 160.0(3) . . . . ?
C23 C24 C27 C31 -18.1(5) . . . . ?
C31 C27 C28 C29 -4.6(6) . . . . ?
C24 C27 C28 C29 174.1(4) . . . . ?
C30 N3 C29 C28 3.9(7) . . . . ?
C27 C28 C29 N3 0.6(8) . . . . ?
C29 N3 C30 C31 -4.2(5) . . . . ?
N3 C30 C31 C27 0.1(5) . . . . ?
C28 C27 C31 C30 4.3(5) . . . . ?
C24 C27 C31 C30 -174.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_z
_audit_block_doi                 10.5517/cc13wh7q
_database_code_depnum_ccdc_archive 'CCDC 1039313'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H21 N4 Ni2 O8'
_chemical_formula_weight         754.99

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           Orthorhombic
_symmetry_space_group_name_H-M   Cmca

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

_cell_length_a                   31.395(15)
_cell_length_b                   13.702(7)
_cell_length_c                   15.808(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6800(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_T_max  0.8089
_exptl_absorpt_process_details   ?

_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  ?
_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            35013
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.52
_reflns_number_total             3985
_reflns_number_gt                3271
_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)+(0.1168P)²+17.0990P] 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         3985
_refine_ls_number_parameters     234
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.40331(5) 0.49782(4) 0.0233(2) Uani 1 2 d S . .
Ni2 Ni 0.2500 0.28651(8) 0.2500 0.0492(3) Uani 1 2 d S . .
O1 O 0.04435(10) 0.4127(2) 0.40668(19) 0.0324(7) Uani 1 1 d . . .
O2 O 0.04450(10) 0.5757(2) 0.41373(19) 0.0347(7) Uani 1 1 d . . .
O3 O 0.18839(12) 0.3149(3) 0.2853(3) 0.0549(10) Uani 1 1 d . . .
O4 O 0.21500(13) 0.3985(3) 0.1796(3) 0.0615(11) Uani 1 1 d . . .
N1 N 0.0000 0.5829(4) 0.2439(3) 0.0393(12) Uani 1 2 d S . .
N2 N 0.26060(15) 0.1861(4) 0.3445(3) 0.0547(12) Uani 1 1 d . . .
N3 N 0.0000 0.2568(4) 0.5058(3) 0.0301(10) Uani 1 2 d S . .
C1 C 0.05456(13) 0.4961(3) 0.3809(3) 0.0283(8) Uani 1 1 d U . .
C2 C 0.08256(14) 0.5017(3) 0.3037(3) 0.0330(9) Uani 1 1 d U . .
C3 C 0.11723(14) 0.4381(3) 0.2983(3) 0.0358(9) Uani 1 1 d U . .
H3 H 0.1207 0.3892 0.3386 0.043 Uiso 1 1 calc R . .
C4 C 0.14672(16) 0.4475(4) 0.2328(3) 0.0455(12) Uani 1 1 d U . .
C5 C 0.1415(2) 0.5213(5) 0.1733(4) 0.0592(15) Uani 1 1 d U . .
H5 H 0.1615 0.5298 0.1306 0.071 Uiso 1 1 calc R . .
C6 C 0.1066(2) 0.5815(4) 0.1778(4) 0.0593(16) Uani 1 1 d U . .
H6 H 0.1030 0.6294 0.1368 0.071 Uiso 1 1 calc R . .
C7 C 0.07619(17) 0.5731(4) 0.2424(3) 0.0425(11) Uani 1 1 d U . .
C8 C 0.18502(17) 0.3827(4) 0.2309(3) 0.0480(12) Uani 1 1 d U . .
C9 C 0.03646(16) 0.6326(4) 0.2421(3) 0.0406(10) Uani 1 1 d U . .
C10 C 0.0375(2) 0.7347(4) 0.2402(4) 0.0530(14) Uani 1 1 d U . .
H10 H 0.0634 0.7678 0.2397 0.064 Uiso 1 1 calc R . .
C11 C 0.0000 0.7851(6) 0.2394(5) 0.0531(19) Uani 1 2 d SU . .
H11 H 0.0000 0.8530 0.2382 0.064 Uiso 1 2 calc SR . .
C12 C 0.2324(2) 0.1789(5) 0.4069(4) 0.0662(17) Uani 1 1 d U . .
H12 H 0.2104 0.2242 0.4092 0.079 Uiso 1 1 calc R . .
C13 C 0.2342(2) 0.1075(6) 0.4684(4) 0.0674(18) Uani 1 1 d U . .
H13 H 0.2133 0.1054 0.5101 0.081 Uiso 1 1 calc R . .
C14 C 0.26591(18) 0.0405(4) 0.4686(4) 0.0489(12) Uani 1 1 d U . .
C15 C 0.2953(3) 0.0508(7) 0.4076(6) 0.099(3) Uani 1 1 d U . .
H15 H 0.3180 0.0074 0.4052 0.119 Uiso 1 1 calc R . .
C16 C 0.2925(3) 0.1246(7) 0.3482(6) 0.104(3) Uani 1 1 d U . .
H16 H 0.3143 0.1308 0.3089 0.125 Uiso 1 1 calc R . .
C17 C -0.0344(2) 0.2079(5) 0.5043(7) 0.099(3) Uani 1 1 d U . .
H17 H -0.0600 0.2419 0.5022 0.119 Uiso 1 1 calc R . .
C18 C -0.0359(3) 0.1069(5) 0.5055(7) 0.096(3) Uani 1 1 d U . .
H18 H -0.0621 0.0754 0.5091 0.115 Uiso 1 1 calc R . .
C19 C 0.0000 0.0543(4) 0.5016(4) 0.0371(14) Uani 1 2 d SU . .


_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 O2 1.997(3) 3_566 ?
Ni1 O2 1.997(3) 9_566 ?
Ni1 O1 2.008(3) . ?
Ni1 O1 2.008(3) 11 ?
Ni1 N3 2.012(5) . ?
Ni1 Ni1 2.6506(19) 9_566 ?
Ni2 O3 2.050(4) 8_545 ?
Ni2 O3 2.050(4) . ?
Ni2 N2 2.059(5) 8_545 ?
Ni2 N2 2.059(5) . ?
Ni2 O4 2.191(5) 8_545 ?
Ni2 O4 2.191(5) . ?
Ni2 C8 2.447(6) 8_545 ?
Ni2 C8 2.447(6) . ?
O1 C1 1.255(5) . ?
O2 C1 1.249(5) . ?
O2 Ni1 1.997(3) 9_566 ?
O3 C8 1.271(7) . ?
O4 C8 1.261(6) . ?
N1 C9 1.332(6) 11 ?
N1 C9 1.332(6) . ?
N2 C16 1.310(9) . ?
N2 C12 1.328(8) . ?
N3 C17 1.271(8) . ?
N3 C17 1.271(8) 11 ?
C1 C2 1.506(6) . ?
C2 C7 1.392(7) . ?
C2 C3 1.397(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.392(8) . ?
C4 C8 1.495(7) . ?
C5 C6 1.374(8) . ?
C6 C7 1.403(7) . ?
C7 C9 1.490(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.365(7) . ?
C11 C10 1.365(7) 11 ?
C12 C13 1.380(9) . ?
C13 C14 1.356(9) . ?
C14 C15 1.341(9) . ?
C14 C14 1.489(12) 3_556 ?
C15 C16 1.383(11) . ?
C17 C18 1.385(9) . ?
C18 C19 1.340(9) . ?
C19 C18 1.340(9) 11 ?
C19 C19 1.490(12) 9_556 ?

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 Ni1 O2 88.77(19) 3_566 9_566 ?
O2 Ni1 O1 90.46(14) 3_566 . ?
O2 Ni1 O1 168.02(13) 9_566 . ?
O2 Ni1 O1 168.02(13) 3_566 11 ?
O2 Ni1 O1 90.46(14) 9_566 11 ?
O1 Ni1 O1 87.81(19) . 11 ?
O2 Ni1 N3 95.72(13) 3_566 . ?
O2 Ni1 N3 95.72(13) 9_566 . ?
O1 Ni1 N3 96.25(13) . . ?
O1 Ni1 N3 96.25(13) 11 . ?
O2 Ni1 Ni1 80.68(9) 3_566 9_566 ?
O2 Ni1 Ni1 80.68(9) 9_566 9_566 ?
O1 Ni1 Ni1 87.39(8) . 9_566 ?
O1 Ni1 Ni1 87.39(8) 11 9_566 ?
N3 Ni1 Ni1 174.93(14) . 9_566 ?
O3 Ni2 O3 158.1(2) 8_545 . ?
O3 Ni2 N2 94.68(17) 8_545 8_545 ?
O3 Ni2 N2 99.90(18) . 8_545 ?
O3 Ni2 N2 99.90(18) 8_545 . ?
O3 Ni2 N2 94.68(17) . . ?
N2 Ni2 N2 96.1(3) 8_545 . ?
O3 Ni2 O4 62.13(15) 8_545 8_545 ?
O3 Ni2 O4 101.65(16) . 8_545 ?
N2 Ni2 O4 156.64(15) 8_545 8_545 ?
N2 Ni2 O4 91.0(2) . 8_545 ?
O3 Ni2 O4 101.65(16) 8_545 . ?
O3 Ni2 O4 62.13(15) . . ?
N2 Ni2 O4 91.0(2) 8_545 . ?
N2 Ni2 O4 156.64(15) . . ?
O4 Ni2 O4 91.1(3) 8_545 . ?
O3 Ni2 C8 31.27(16) 8_545 8_545 ?
O3 Ni2 C8 130.58(17) . 8_545 ?
N2 Ni2 C8 125.76(17) 8_545 8_545 ?
N2 Ni2 C8 97.79(19) . 8_545 ?
O4 Ni2 C8 30.92(15) 8_545 8_545 ?
O4 Ni2 C8 95.96(18) . 8_545 ?
O3 Ni2 C8 130.58(17) 8_545 . ?
O3 Ni2 C8 31.27(16) . . ?
N2 Ni2 C8 97.79(19) 8_545 . ?
N2 Ni2 C8 125.76(17) . . ?
O4 Ni2 C8 95.96(18) 8_545 . ?
O4 Ni2 C8 30.92(15) . . ?
C8 Ni2 C8 114.8(3) 8_545 . ?
C1 O1 Ni1 117.9(3) . . ?
C1 O2 Ni1 126.4(3) . 9_566 ?
C8 O3 Ni2 91.9(3) . . ?
C8 O4 Ni2 85.8(3) . . ?
C9 N1 C9 118.5(6) 11 . ?
C16 N2 C12 115.4(6) . . ?
C16 N2 Ni2 125.9(5) . . ?
C12 N2 Ni2 118.7(4) . . ?
C17 N3 C17 116.4(7) . 11 ?
C17 N3 Ni1 121.6(4) . . ?
C17 N3 Ni1 121.6(4) 11 . ?
O2 C1 O1 126.6(4) . . ?
O2 C1 C2 116.1(4) . . ?
O1 C1 C2 117.3(4) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 C1 121.1(4) . . ?
C3 C2 C1 118.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 C8 120.8(5) . . ?
C3 C4 C8 119.6(5) . . ?
C6 C5 C4 119.7(5) . . ?
C5 C6 C7 122.1(5) . . ?
C2 C7 C6 117.8(5) . . ?
C2 C7 C9 120.5(4) . . ?
C6 C7 C9 121.4(5) . . ?
O4 C8 O3 119.9(5) . . ?
O4 C8 C4 120.8(5) . . ?
O3 C8 C4 119.1(4) . . ?
O4 C8 Ni2 63.2(3) . . ?
O3 C8 Ni2 56.9(3) . . ?
C4 C8 Ni2 171.0(4) . . ?
N1 C9 C10 122.1(5) . . ?
N1 C9 C7 116.1(4) . . ?
C10 C9 C7 121.8(5) . . ?
C11 C10 C9 119.1(6) . . ?
C10 C11 C10 119.2(7) 11 . ?
N2 C12 C13 123.3(6) . . ?
C14 C13 C12 120.8(6) . . ?
C15 C14 C13 115.6(6) . . ?
C15 C14 C14 123.9(5) . 3_556 ?
C13 C14 C14 120.4(5) . 3_556 ?
C14 C15 C16 121.5(7) . . ?
N2 C16 C15 123.3(7) . . ?
N3 C17 C18 123.7(7) . . ?
C19 C18 C17 120.5(7) . . ?
C18 C19 C18 114.6(7) 11 . ?
C18 C19 C19 122.6(4) 11 9_556 ?
C18 C19 C19 122.6(4) . 9_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.127
