# Electronic Supplementary Material (ESI) for ChemComm.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1435734'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-01-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 Ni O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         521.20

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.4913(4)
_cell_length_b                   18.0722(7)
_cell_length_c                   22.1742(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4605.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2448
_cell_measurement_theta_min      2.9081
_cell_measurement_theta_max      22.9378
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176

_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25084
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             5710
_reflns_number_gt                3631
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1583
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         5710
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.813
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.16758(4) 0.05382(2) 0.62575(2) 0.01336(14) Uani d . . . 1 . .
C C1 -0.0194(3) -0.02881(18) 0.66465(15) 0.0156(7) Uani d . . . 1 . .
C C2 -0.1074(3) -0.08084(19) 0.66966(17) 0.0221(8) Uani d . . . 1 . .
H H2 -0.12 -0.116 0.6385 0.027 Uiso calc U . R 1 . .
C C3 -0.1767(3) -0.0810(2) 0.72062(17) 0.0233(8) Uani d . . . 1 . .
H H3 -0.2382 -0.1159 0.7241 0.028 Uiso calc U . R 1 . .
C C4 -0.1574(3) -0.03066(19) 0.76675(16) 0.0206(8) Uani d . . . 1 . .
H H4 -0.2057 -0.0313 0.8015 0.025 Uiso calc U . R 1 . .
C C5 -0.0683(3) 0.02050(18) 0.76258(15) 0.0172(7) Uani d . . . 1 . .
H H5 -0.0544 0.0544 0.7945 0.021 Uiso calc U . R 1 . .
C C6 0.0006(3) 0.02172(17) 0.71120(15) 0.0148(7) Uani d . . . 1 . .
C C7 0.0451(3) -0.06045(18) 0.56636(15) 0.0172(7) Uani d . . . 1 . .
H H7 -0.0175 -0.0948 0.566 0.021 Uiso calc U . R 1 . .
C C8 0.1167(3) -0.05755(18) 0.51438(15) 0.0173(7) Uani d . . . 1 . .
C C9 0.0900(3) -0.10624(19) 0.46557(15) 0.0200(7) Uani d . . . 1 . .
H H9 0.0254 -0.1388 0.4685 0.024 Uiso calc U . R 1 . .
C C10 0.1570(3) -0.1061(2) 0.41478(16) 0.0237(8) Uani d . . . 1 . .
H H10 0.1382 -0.1382 0.3822 0.028 Uiso calc U . R 1 . .
C C11 0.2536(3) -0.05874(19) 0.41043(15) 0.0215(8) Uani d . . . 1 . .
H H11 0.3008 -0.0599 0.3753 0.026 Uiso calc U . R 1 . .
C C12 0.2808(3) -0.01054(18) 0.45659(15) 0.0179(7) Uani d . . . 1 . .
C C13 0.2122(3) -0.00762(17) 0.51011(14) 0.0147(7) Uani d . . . 1 . .
C C14 0.4572(3) 0.0278(2) 0.40926(16) 0.0237(8) Uani d . . . 1 . .
H H14A 0.4191 0.0336 0.3695 0.028 Uiso calc U . R 1 . .
H H14B 0.4911 -0.0225 0.4113 0.028 Uiso calc U . R 1 . .
C C15 0.5510(3) 0.0843(2) 0.41636(16) 0.0235(8) Uani d . . . 1 . .
H H15A 0.5724 0.0887 0.4594 0.028 Uiso calc U . R 1 . .
H H15B 0.6209 0.0686 0.3937 0.028 Uiso calc U . R 1 . .
C C16 0.6060(4) 0.2013(2) 0.37841(18) 0.0342(10) Uani d . . . 1 . .
H H16A 0.6615 0.2039 0.4119 0.051 Uiso calc U . R 1 . .
H H16B 0.5762 0.2509 0.3696 0.051 Uiso calc U . R 1 . .
H H16C 0.6452 0.1815 0.3426 0.051 Uiso calc U . R 1 . .
C C17 0.1263(3) 0.11977(17) 0.74004(15) 0.0162(7) Uani d . . . 1 . .
H H17 0.08 0.1233 0.7754 0.019 Uiso calc U . R 1 . .
C C18 0.2234(3) 0.16833(17) 0.73532(15) 0.0156(7) Uani d . . . 1 . .
C C19 0.2493(3) 0.21472(18) 0.78543(15) 0.0170(7) Uani d . . . 1 . .
H H19 0.1976 0.2163 0.8189 0.02 Uiso calc U . R 1 . .
C C20 0.3482(3) 0.25722(19) 0.78583(16) 0.0198(8) Uani d . . . 1 . .
H H20 0.3657 0.2878 0.8195 0.024 Uiso calc U . R 1 . .
C C21 0.4233(3) 0.25493(18) 0.73579(16) 0.0195(8) Uani d . . . 1 . .
H H21 0.4915 0.2847 0.7358 0.023 Uiso calc U . R 1 . .
C C22 0.4005(3) 0.21070(17) 0.68691(15) 0.0158(7) Uani d . . . 1 . .
C C23 0.2981(3) 0.16617(17) 0.68482(15) 0.0148(7) Uani d . . . 1 . .
C C24 0.4497(3) 0.2200(2) 0.58172(15) 0.0218(8) Uani d . . . 1 . .
H H24A 0.4056 0.2671 0.5803 0.026 Uiso calc U . R 1 . .
H H24B 0.3991 0.18 0.5661 0.026 Uiso calc U . R 1 . .
C C25 0.5582(3) 0.22590(19) 0.54423(16) 0.0207(8) Uani d . . . 1 . .
H H25A 0.6052 0.1803 0.5486 0.025 Uiso calc U . R 1 . .
H H25B 0.5373 0.2316 0.5012 0.025 Uiso calc U . R 1 . .
C C26 0.7273(3) 0.2974(2) 0.52936(19) 0.0295(9) Uani d . . . 1 . .
H H26A 0.7691 0.2502 0.5273 0.044 Uiso calc U . R 1 . .
H H26B 0.7768 0.3347 0.5485 0.044 Uiso calc U . R 1 . .
H H26C 0.7071 0.3136 0.4885 0.044 Uiso calc U . R 1 . .
N N1 0.0577(2) -0.02021(15) 0.61468(12) 0.0152(6) Uani d . . . 1 . .
N N2 0.0956(2) 0.07089(14) 0.69982(12) 0.0138(6) Uani d . . . 1 . .
O O1 0.24062(19) 0.03903(12) 0.55259(10) 0.0172(5) Uani d . . . 1 . .
O O2 0.28237(19) 0.12349(12) 0.63753(10) 0.0167(5) Uani d . . . 1 . .
O O3 0.3731(2) 0.03715(13) 0.45640(11) 0.0209(5) Uani d . . . 1 . .
O O4 0.5119(2) 0.15407(14) 0.39447(12) 0.0276(6) Uani d . . . 1 . .
O O5 0.48491(19) 0.20397(13) 0.64308(10) 0.0194(5) Uani d . . . 1 . .
O O6 0.6238(2) 0.28821(13) 0.56381(12) 0.0241(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2 . 1.842(2) ?
Ni1 O1 . 1.846(2) ?
Ni1 N1 . 1.856(3) ?
Ni1 N2 . 1.864(3) ?
C1 C2 . 1.386(5) ?
C1 C6 . 1.397(4) ?
C1 N1 . 1.427(4) ?
C2 C3 . 1.383(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.387(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.388(4) ?
C5 H5 . 0.95 ?
C6 N2 . 1.430(4) ?
C7 N1 . 1.303(4) ?
C7 C8 . 1.417(5) ?
C7 H7 . 0.95 ?
C8 C13 . 1.424(5) ?
C8 C9 . 1.428(5) ?
C9 C10 . 1.364(5) ?
C9 H9 . 0.95 ?
C10 C11 . 1.406(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.95 ?
C12 O3 . 1.367(4) ?
C12 C13 . 1.426(5) ?
C13 O1 . 1.306(4) ?
C14 O3 . 1.433(4) ?
C14 C15 . 1.494(5) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 O4 . 1.423(4) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 O4 . 1.423(4) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 N2 . 1.304(4) ?
C17 C18 . 1.423(4) ?
C17 H17 . 0.95 ?
C18 C23 . 1.412(5) ?
C18 C19 . 1.424(5) ?
C19 C20 . 1.372(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.407(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.372(5) ?
C21 H21 . 0.95 ?
C22 O5 . 1.378(4) ?
C22 C23 . 1.427(4) ?
C23 O2 . 1.314(4) ?
C24 O5 . 1.449(4) ?
C24 C25 . 1.503(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 O6 . 1.423(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 O6 . 1.423(4) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 O1 . . 84.15(10) ?
O2 Ni1 N1 . . 176.99(11) ?
O1 Ni1 N1 . . 95.09(11) ?
O2 Ni1 N2 . . 94.56(11) ?
O1 Ni1 N2 . . 178.65(11) ?
N1 Ni1 N2 . . 86.22(12) ?
C2 C1 C6 . . 120.3(3) ?
C2 C1 N1 . . 126.1(3) ?
C6 C1 N1 . . 113.6(3) ?
C3 C2 C1 . . 119.2(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 119.2(3) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C5 C6 C1 . . 120.1(3) ?
C5 C6 N2 . . 126.2(3) ?
C1 C6 N2 . . 113.7(3) ?
N1 C7 C8 . . 125.7(3) ?
N1 C7 H7 . . 117.1 ?
C8 C7 H7 . . 117.1 ?
C7 C8 C13 . . 121.6(3) ?
C7 C8 C9 . . 118.0(3) ?
C13 C8 C9 . . 120.4(3) ?
C10 C9 C8 . . 120.2(3) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
C9 C10 C11 . . 120.2(3) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C12 C11 C10 . . 120.8(3) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
O3 C12 C11 . . 124.8(3) ?
O3 C12 C13 . . 114.1(3) ?
C11 C12 C13 . . 121.1(3) ?
O1 C13 C8 . . 123.7(3) ?
O1 C13 C12 . . 119.1(3) ?
C8 C13 C12 . . 117.3(3) ?
O3 C14 C15 . . 109.2(3) ?
O3 C14 H14A . . 109.8 ?
C15 C14 H14A . . 109.8 ?
O3 C14 H14B . . 109.8 ?
C15 C14 H14B . . 109.8 ?
H14A C14 H14B . . 108.3 ?
O4 C15 C14 . . 110.0(3) ?
O4 C15 H15A . . 109.7 ?
C14 C15 H15A . . 109.7 ?
O4 C15 H15B . . 109.7 ?
C14 C15 H15B . . 109.7 ?
H15A C15 H15B . . 108.2 ?
O4 C16 H16A . . 109.5 ?
O4 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O4 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 C18 . . 125.4(3) ?
N2 C17 H17 . . 117.3 ?
C18 C17 H17 . . 117.3 ?
C23 C18 C17 . . 121.2(3) ?
C23 C18 C19 . . 120.6(3) ?
C17 C18 C19 . . 118.0(3) ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 119.1(3) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
C22 C21 C20 . . 121.5(3) ?
C22 C21 H21 . . 119.2 ?
C20 C21 H21 . . 119.2 ?
C21 C22 O5 . . 118.3(3) ?
C21 C22 C23 . . 120.8(3) ?
O5 C22 C23 . . 120.5(3) ?
O2 C23 C18 . . 124.4(3) ?
O2 C23 C22 . . 118.1(3) ?
C18 C23 C22 . . 117.4(3) ?
O5 C24 C25 . . 107.6(3) ?
O5 C24 H24A . . 110.2 ?
C25 C24 H24A . . 110.2 ?
O5 C24 H24B . . 110.2 ?
C25 C24 H24B . . 110.2 ?
H24A C24 H24B . . 108.5 ?
O6 C25 C24 . . 109.1(3) ?
O6 C25 H25A . . 109.9 ?
C24 C25 H25A . . 109.9 ?
O6 C25 H25B . . 109.9 ?
C24 C25 H25B . . 109.9 ?
H25A C25 H25B . . 108.3 ?
O6 C26 H26A . . 109.5 ?
O6 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O6 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C7 N1 C1 . . 120.6(3) ?
C7 N1 Ni1 . . 125.9(2) ?
C1 N1 Ni1 . . 113.5(2) ?
C17 N2 C6 . . 120.4(3) ?
C17 N2 Ni1 . . 126.5(2) ?
C6 N2 Ni1 . . 113.0(2) ?
C13 O1 Ni1 . . 127.9(2) ?
C23 O2 Ni1 . . 127.8(2) ?
C12 O3 C14 . . 116.8(3) ?
C16 O4 C15 . . 112.1(3) ?
C22 O5 C24 . . 116.6(2) ?
C26 O6 C25 . . 111.8(3) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, methanol, diethyl ether'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1435735'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2016-01-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 F6 K N2 Ni O6 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         705.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.4723(5)
_cell_length_b                   18.6903(10)
_cell_length_c                   15.7123(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.0152(16)
_cell_angle_gamma                90
_cell_volume                     2766.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8200
_cell_measurement_theta_min      2.1793
_cell_measurement_theta_max      30.1433
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440

_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            58973
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_full        31.05
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             8845
_reflns_number_gt                6390
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0842
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.017
_refine_ls_number_reflns         8845
_refine_ls_number_parameters     519
_refine_ls_number_restraints     820
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+2.0817P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.618
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3537(2) 0.58270(10) 0.62780(12) 0.0183(4) Uani d . . . 1.0 . .
C C2 0.4038(2) 0.62157(11) 0.70042(13) 0.0248(5) Uani d . . . 1.0 . .
H H2 0.4794 0.6547 0.6986 0.03 Uiso calc U . R 1.0 . .
C C3 0.3415(2) 0.61110(12) 0.77512(13) 0.0274(5) Uani d . . . 1.0 . .
H H3 0.3748 0.6372 0.8251 0.033 Uiso calc U . R 1.0 . .
C C4 0.2311(2) 0.56302(12) 0.77790(13) 0.0268(5) Uani d . . . 1.0 . .
H H4 0.1879 0.5575 0.8294 0.032 Uiso calc U . R 1.0 . .
C C5 0.1826(2) 0.52294(12) 0.70689(13) 0.0234(4) Uani d . . . 1.0 . .
H H5 0.1071 0.4898 0.7093 0.028 Uiso calc U . R 1.0 . .
C C6 0.2468(2) 0.53218(11) 0.63131(12) 0.0184(4) Uani d . . . 1.0 . .
C C7 0.1191(2) 0.44320(10) 0.54795(13) 0.0185(4) Uani d . . . 1.0 . .
H H7 0.0726 0.4338 0.5975 0.022 Uiso calc U . R 1.0 . .
C C8 0.0798(2) 0.40055(10) 0.47454(13) 0.0178(4) Uani d . . . 1.0 . .
C C9 0.1434(2) 0.40978(10) 0.39826(12) 0.0164(4) Uani d . . . 1.0 . .
C C10 0.1020(2) 0.36128(10) 0.32945(13) 0.0185(4) Uani d . . . 1.0 . .
C C11 -0.0007(2) 0.31025(11) 0.33730(14) 0.0228(4) Uani d . . . 1.0 . .
H H11 -0.0281 0.2792 0.2906 0.027 Uiso calc U . R 1.0 . .
C C12 -0.0658(2) 0.30338(11) 0.41327(14) 0.0252(5) Uani d . . . 1.0 . .
H H12 -0.1377 0.2685 0.4174 0.03 Uiso calc U . R 1.0 . .
C C13 -0.0251(2) 0.34697(11) 0.48104(14) 0.0218(4) Uani d . . . 1.0 . .
H H13 -0.0671 0.3415 0.533 0.026 Uiso calc U . R 1.0 . .
C C14 0.1359(2) 0.32337(11) 0.18744(13) 0.0235(4) Uani d . . . 1.0 . .
H H14A 0.0383 0.3323 0.1605 0.028 Uiso calc U . R 1.0 . .
H H14B 0.1417 0.2733 0.2081 0.028 Uiso calc U . R 1.0 . .
C C15 0.2416(2) 0.33584(11) 0.12392(14) 0.0275(5) Uani d . . . 1.0 . .
H H15A 0.337 0.3217 0.1504 0.033 Uiso calc U . R 1.0 . .
H H15B 0.2173 0.3044 0.0738 0.033 Uiso calc U . R 1.0 . .
C C16 0.1314(3) 0.42774(15) 0.03524(16) 0.0391(6) Uani d . . . 1.0 . .
H H16A 0.1231 0.394 -0.0127 0.059 Uiso calc U . R 1.0 . .
H H16B 0.1471 0.476 0.0139 0.059 Uiso calc U . R 1.0 . .
H H16C 0.0438 0.427 0.0633 0.059 Uiso calc U . R 1.0 . .
C C17 0.4925(2) 0.63905(10) 0.53104(12) 0.0177(4) Uani d . . . 1.0 . .
H H17 0.5233 0.6699 0.5774 0.021 Uiso calc U . R 1.0 . .
C C18 0.5497(2) 0.65106(10) 0.45319(12) 0.0168(4) Uani d . . . 1.0 . .
C C19 0.51035(19) 0.60814(10) 0.38001(12) 0.0152(4) Uani d . . . 1.0 . .
C C20 0.5789(2) 0.62362(10) 0.30505(12) 0.0156(4) Uani d . . . 1.0 . .
C C21 0.6807(2) 0.67595(10) 0.30564(13) 0.0185(4) Uani d . . . 1.0 . .
H H21 0.7267 0.684 0.2556 0.022 Uiso calc U . R 1.0 . .
C C22 0.7180(2) 0.71768(11) 0.37877(13) 0.0219(4) Uani d . . . 1.0 . .
H H22 0.7884 0.7538 0.3781 0.026 Uiso calc U . R 1.0 . .
C C23 0.6528(2) 0.70611(10) 0.45059(13) 0.0207(4) Uani d . . . 1.0 . .
H H23 0.6763 0.7351 0.4996 0.025 Uiso calc U . R 1.0 . .
C C24 0.5990(2) 0.59690(11) 0.15855(12) 0.0204(4) Uani d . . . 1.0 . .
H H24A 0.7024 0.5878 0.1672 0.024 Uiso calc U . R 1.0 . .
H H24B 0.5837 0.6478 0.1427 0.024 Uiso calc U . R 1.0 . .
C C25 0.5303(2) 0.54925(11) 0.08878(13) 0.0223(4) Uani d . . . 1.0 . .
H H25A 0.5784 0.5565 0.0365 0.027 Uiso calc U . R 1.0 . .
H H25B 0.5446 0.4987 0.1066 0.027 Uiso calc U . R 1.0 . .
C C26 0.3532(3) 0.62804(13) 0.02640(14) 0.0316(5) Uani d . . . 1.0 . .
H H26A 0.367 0.6672 0.0679 0.047 Uiso calc U . R 1.0 . .
H H26B 0.2549 0.6283 -0.0002 0.047 Uiso calc U . R 1.0 . .
H H26C 0.4178 0.6344 -0.0178 0.047 Uiso calc U . R 1.0 . .
P P1 0.0726(4) 0.66850(17) 0.2065(2) 0.0194(6) Uani d U P D 0.620(3) A 1
F F1 0.2204(4) 0.6536(2) 0.2601(2) 0.0332(8) Uani d U P D 0.620(3) A 1
F F2 0.1076(6) 0.6145(2) 0.1344(3) 0.0395(11) Uani d U P D 0.620(3) A 1
F F3 -0.0003(4) 0.60663(17) 0.2562(2) 0.0494(8) Uani d U P D 0.620(3) A 1
F F4 0.0310(6) 0.7226(3) 0.2801(4) 0.0343(11) Uani d U P D 0.620(3) A 1
F F5 -0.0793(5) 0.6878(3) 0.1538(4) 0.0340(12) Uani d U P D 0.620(3) A 1
F F6 0.1402(3) 0.73424(19) 0.1597(2) 0.0358(8) Uani d U P D 0.620(3) A 1
P P1A 0.0726(10) 0.6638(4) 0.2068(7) 0.034(2) Uani d U P D 0.249(3) A 2
F F1A 0.2464(9) 0.6580(7) 0.2263(9) 0.031(2) Uani d U P D 0.249(3) A 2
F F2A 0.0884(14) 0.5926(5) 0.1446(8) 0.031(2) Uani d U P D 0.249(3) A 2
F F3A 0.0688(8) 0.6033(4) 0.2816(5) 0.0400(17) Uani d U P D 0.249(3) A 2
F F4A 0.0679(14) 0.7269(8) 0.2703(10) 0.037(3) Uani d U P D 0.249(3) A 2
F F5A -0.0889(8) 0.6565(5) 0.1822(6) 0.042(2) Uani d U P D 0.249(3) A 2
F F6A 0.0957(9) 0.7121(5) 0.1289(5) 0.044(2) Uani d U P D 0.249(3) A 2
P P1B 0.0703(13) 0.6647(5) 0.1929(7) 0.029(2) Uani d U P D 0.131(2) A 3
F F1B 0.2335(15) 0.6463(12) 0.2243(16) 0.029(3) Uani d U P D 0.131(2) A 3
F F2B 0.1053(10) 0.6608(7) 0.0952(6) 0.030(2) Uani d U P D 0.131(2) A 3
F F3B 0.0334(12) 0.5806(5) 0.1870(8) 0.037(2) Uani d U P D 0.131(2) A 3
F F4B 0.0302(12) 0.6691(8) 0.2883(6) 0.045(3) Uani d U P D 0.131(2) A 3
F F5B -0.0918(18) 0.6813(17) 0.1602(18) 0.027(4) Uani d U P D 0.131(2) A 3
F F6B 0.1069(13) 0.7473(5) 0.1965(9) 0.036(3) Uani d U P D 0.131(2) A 3
K K1 0.28744(5) 0.50736(2) 0.22828(3) 0.02135(10) Uani d . . D 1.0 . .
N N1 0.21346(16) 0.49411(8) 0.55323(10) 0.0159(3) Uani d . . . 1.0 . .
N N2 0.40097(17) 0.58948(8) 0.54555(10) 0.0156(3) Uani d . . . 1.0 . .
Ni Ni1 0.31782(3) 0.52464(2) 0.46598(2) 0.01406(6) Uani d . . . 1.0 . .
O O1 0.23774(14) 0.45913(7) 0.38620(8) 0.0170(3) Uani d . . . 1.0 . .
O O2 0.17003(15) 0.37191(7) 0.25742(9) 0.0213(3) Uani d . . . 1.0 . .
O O3 0.24773(16) 0.40776(8) 0.09503(9) 0.0260(3) Uani d . . . 1.0 . .
O O4 0.41854(14) 0.55574(7) 0.37787(8) 0.0157(3) Uani d . . . 1.0 . .
O O5 0.53583(14) 0.58138(7) 0.23561(8) 0.0184(3) Uani d . . . 1.0 . .
O O6 0.38225(15) 0.56182(7) 0.06875(9) 0.0219(3) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.389(3) ?
C1 C2 . 1.393(3) ?
C1 N2 . 1.417(2) ?
C2 C3 . 1.382(3) ?
C3 C4 . 1.383(3) ?
C4 C5 . 1.382(3) ?
C5 C6 . 1.401(3) ?
C6 N1 . 1.425(2) ?
C7 N1 . 1.302(3) ?
C7 C8 . 1.419(3) ?
C8 C9 . 1.408(3) ?
C8 C13 . 1.422(3) ?
C9 O1 . 1.312(2) ?
C9 C10 . 1.434(3) ?
C10 O2 . 1.374(2) ?
C10 C11 . 1.377(3) ?
C11 C12 . 1.405(3) ?
C12 C13 . 1.364(3) ?
C14 O2 . 1.436(2) ?
C14 C15 . 1.504(3) ?
C15 O3 . 1.422(3) ?
C16 O3 . 1.421(3) ?
C17 N2 . 1.305(2) ?
C17 C18 . 1.407(3) ?
C18 C19 . 1.419(3) ?
C18 C23 . 1.422(3) ?
C19 O4 . 1.308(2) ?
C19 C20 . 1.433(3) ?
C20 C21 . 1.373(3) ?
C20 O5 . 1.374(2) ?
C21 C22 . 1.403(3) ?
C22 C23 . 1.359(3) ?
C24 O5 . 1.435(2) ?
C24 C25 . 1.506(3) ?
C25 O6 . 1.424(2) ?
C25 K1 . 3.430(2) ?
C26 O6 . 1.418(2) ?
P1 F2 . 1.579(5) ?
P1 F1 . 1.581(4) ?
P1 F3 . 1.592(4) ?
P1 F6 . 1.600(4) ?
P1 F4 . 1.616(4) ?
P1 F5 . 1.624(5) ?
P1 K1 . 3.631(3) ?
F1 K1 . 2.862(4) ?
F2 K1 . 2.926(5) ?
F3 K1 . 3.364(4) ?
P1A F5A . 1.545(10) ?
P1A F4A . 1.548(11) ?
P1A F6A . 1.556(10) ?
P1A F3A . 1.633(10) ?
P1A F1A . 1.646(10) ?
P1A F2A . 1.667(11) ?
P1A K1 . 3.558(6) ?
F1A K1 . 2.841(13) ?
F2A K1 . 2.702(13) ?
F3A K1 . 2.927(8) ?
P1B F6B . 1.583(12) ?
P1B F4B . 1.587(12) ?
P1B F5B . 1.597(13) ?
P1B F2B . 1.605(12) ?
P1B F1B . 1.610(12) ?
P1B F3B . 1.610(12) ?
P1B K1 . 3.598(7) ?
F1B K1 . 2.65(2) ?
F3B K1 . 2.785(11) ?
K1 O4 . 2.6968(13) ?
K1 O5 . 2.7215(14) ?
K1 O1 . 2.7268(14) ?
K1 O3 . 2.7973(15) ?
K1 O2 . 2.8217(14) ?
N1 Ni1 . 1.8618(16) ?
N2 Ni1 . 1.8562(15) ?
Ni1 O4 . 1.8551(13) ?
Ni1 O1 . 1.8566(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 120.58(19) ?
C6 C1 N2 . . 113.46(17) ?
C2 C1 N2 . . 125.95(19) ?
C3 C2 C1 . . 118.9(2) ?
C2 C3 C4 . . 120.7(2) ?
C5 C4 C3 . . 121.0(2) ?
C4 C5 C6 . . 118.7(2) ?
C1 C6 C5 . . 120.03(18) ?
C1 C6 N1 . . 113.71(17) ?
C5 C6 N1 . . 126.26(19) ?
N1 C7 C8 . . 125.59(18) ?
C9 C8 C7 . . 121.59(18) ?
C9 C8 C13 . . 120.81(18) ?
C7 C8 C13 . . 117.59(18) ?
O1 C9 C8 . . 124.62(17) ?
O1 C9 C10 . . 118.20(17) ?
C8 C9 C10 . . 117.18(17) ?
O2 C10 C11 . . 124.79(18) ?
O2 C10 C9 . . 114.49(17) ?
C11 C10 C9 . . 120.70(19) ?
C10 C11 C12 . . 121.06(19) ?
C13 C12 C11 . . 119.69(19) ?
C12 C13 C8 . . 120.5(2) ?
O2 C14 C15 . . 107.35(16) ?
O3 C15 C14 . . 114.23(17) ?
N2 C17 C18 . . 126.05(18) ?
C17 C18 C19 . . 121.47(18) ?
C17 C18 C23 . . 117.94(17) ?
C19 C18 C23 . . 120.55(18) ?
O4 C19 C18 . . 124.15(17) ?
O4 C19 C20 . . 119.17(16) ?
C18 C19 C20 . . 116.67(17) ?
C21 C20 O5 . . 124.38(17) ?
C21 C20 C19 . . 121.12(17) ?
O5 C20 C19 . . 114.48(16) ?
C20 C21 C22 . . 121.19(19) ?
C23 C22 C21 . . 119.62(19) ?
C22 C23 C18 . . 120.80(18) ?
O5 C24 C25 . . 107.95(16) ?
O6 C25 C24 . . 113.81(17) ?
O6 C25 K1 . . 57.88(9) ?
C24 C25 K1 . . 86.41(11) ?
F2 P1 F1 . . 91.6(3) ?
F2 P1 F3 . . 91.3(3) ?
F1 P1 F3 . . 90.9(2) ?
F2 P1 F6 . . 92.1(3) ?
F1 P1 F6 . . 90.3(3) ?
F3 P1 F6 . . 176.4(3) ?
F2 P1 F4 . . 177.9(4) ?
F1 P1 F4 . . 89.9(3) ?
F3 P1 F4 . . 87.3(3) ?
F6 P1 F4 . . 89.3(3) ?
F2 P1 F5 . . 91.0(4) ?
F1 P1 F5 . . 177.0(4) ?
F3 P1 F5 . . 90.3(3) ?
F6 P1 F5 . . 88.3(3) ?
F4 P1 F5 . . 87.5(4) ?
F2 P1 K1 . . 51.6(2) ?
F1 P1 K1 . . 49.26(16) ?
F3 P1 K1 . . 67.61(15) ?
F6 P1 K1 . . 115.6(2) ?
F4 P1 K1 . . 128.9(3) ?
F5 P1 K1 . . 133.7(3) ?
P1 F1 K1 . . 106.0(2) ?
P1 F2 K1 . . 103.3(3) ?
P1 F3 K1 . . 86.44(17) ?
F5A P1A F4A . . 97.7(7) ?
F5A P1A F6A . . 94.1(6) ?
F4A P1A F6A . . 94.6(8) ?
F5A P1A F3A . . 91.3(7) ?
F4A P1A F3A . . 93.4(9) ?
F6A P1A F3A . . 169.6(7) ?
F5A P1A F1A . . 170.4(8) ?
F4A P1A F1A . . 91.5(9) ?
F6A P1A F1A . . 88.0(7) ?
F3A P1A F1A . . 85.3(6) ?
F5A P1A F2A . . 86.0(8) ?
F4A P1A F2A . . 175.0(10) ?
F6A P1A F2A . . 88.5(7) ?
F3A P1A F2A . . 83.1(6) ?
F1A P1A F2A . . 84.7(7) ?
F5A P1A K1 . . 119.5(5) ?
F4A P1A K1 . . 128.3(8) ?
F6A P1A K1 . . 115.2(5) ?
F3A P1A K1 . . 54.5(3) ?
F1A P1A K1 . . 51.5(5) ?
F2A P1A K1 . . 46.7(5) ?
P1A F1A K1 . . 101.6(6) ?
P1A F2A K1 . . 106.6(6) ?
P1A F3A K1 . . 98.5(4) ?
F6B P1B F4B . . 89.3(9) ?
F6B P1B F5B . . 91.2(12) ?
F4B P1B F5B . . 88.7(12) ?
F6B P1B F2B . . 90.7(8) ?
F4B P1B F2B . . 178.0(9) ?
F5B P1B F2B . . 89.4(12) ?
F6B P1B F1B . . 89.8(10) ?
F4B P1B F1B . . 92.2(11) ?
F5B P1B F1B . . 178.6(16) ?
F2B P1B F1B . . 89.8(11) ?
F6B P1B F3B . . 178.8(11) ?
F4B P1B F3B . . 91.9(9) ?
F5B P1B F3B . . 88.6(13) ?
F2B P1B F3B . . 88.1(8) ?
F1B P1B F3B . . 90.3(9) ?
F6B P1B K1 . . 132.3(7) ?
F4B P1B K1 . . 94.9(6) ?
F5B P1B K1 . . 136.3(12) ?
F2B P1B K1 . . 86.5(5) ?
F1B P1B K1 . . 42.6(8) ?
F3B P1B K1 . . 47.8(4) ?
P1B F1B K1 . . 113.1(10) ?
P1B F3B K1 . . 106.8(6) ?
F1B K1 O4 . . 76.2(5) ?
O4 K1 F2A . . 117.4(2) ?
F1B K1 O5 . . 70.5(3) ?
O4 K1 O5 . . 58.37(4) ?
F2A K1 O5 . . 106.1(2) ?
F1B K1 O1 . . 107.1(6) ?
O4 K1 O1 . . 54.93(4) ?
F2A K1 O1 . . 117.3(3) ?
O5 K1 O1 . . 111.13(4) ?
F1B K1 F3B . . 49.6(3) ?
O4 K1 F3B . . 110.2(3) ?
O5 K1 F3B . . 118.81(19) ?
O1 K1 F3B . . 98.5(3) ?
F1B K1 O3 . . 128.7(5) ?
O4 K1 O3 . . 152.75(4) ?
F2A K1 O3 . . 89.8(2) ?
O5 K1 O3 . . 114.70(4) ?
O1 K1 O3 . . 116.01(4) ?
F3B K1 O3 . . 96.2(2) ?
F1B K1 O2 . . 143.7(4) ?
O4 K1 O2 . . 108.22(4) ?
F2A K1 O2 . . 109.9(2) ?
O5 K1 O2 . . 143.41(4) ?
O1 K1 O2 . . 56.44(4) ?
F3B K1 O2 . . 97.65(19) ?
O3 K1 O2 . . 60.00(4) ?
O4 K1 F1A . . 74.2(3) ?
F2A K1 F1A . . 47.4(3) ?
O5 K1 F1A . . 67.26(18) ?
O1 K1 F1A . . 107.5(3) ?
O3 K1 F1A . . 130.1(3) ?
O2 K1 F1A . . 146.6(2) ?
O4 K1 F1 . . 67.54(7) ?
O5 K1 F1 . . 73.37(8) ?
O1 K1 F1 . . 95.40(7) ?
O3 K1 F1 . . 138.71(7) ?
O2 K1 F1 . . 136.89(8) ?
O4 K1 F2 . . 113.61(9) ?
O5 K1 F2 . . 97.38(10) ?
O1 K1 F2 . . 122.56(9) ?
O3 K1 F2 . . 93.01(9) ?
O2 K1 F2 . . 118.51(10) ?
F1 K1 F2 . . 46.07(10) ?
O4 K1 F3A . . 79.65(16) ?
F2A K1 F3A . . 45.5(3) ?
O5 K1 F3A . . 108.12(15) ?
O1 K1 F3A . . 75.37(13) ?
O3 K1 F3A . . 125.31(16) ?
O2 K1 F3A . . 101.56(14) ?
F1A K1 F3A . . 45.3(3) ?
C7 N1 C6 . . 120.58(17) ?
C7 N1 Ni1 . . 126.23(14) ?
C6 N1 Ni1 . . 113.20(13) ?
C17 N2 C1 . . 120.13(16) ?
C17 N2 Ni1 . . 126.05(13) ?
C1 N2 Ni1 . . 113.80(13) ?
O4 Ni1 N2 . . 94.76(6) ?
O4 Ni1 O1 . . 84.75(6) ?
N2 Ni1 O1 . . 179.01(7) ?
O4 Ni1 N1 . . 178.87(6) ?
N2 Ni1 N1 . . 85.68(7) ?
O1 Ni1 N1 . . 94.82(6) ?
O4 Ni1 K1 . . 43.25(4) ?
N2 Ni1 K1 . . 135.55(5) ?
O1 Ni1 K1 . . 44.24(4) ?
N1 Ni1 K1 . . 136.02(5) ?
C9 O1 Ni1 . . 127.06(12) ?
C9 O1 K1 . . 123.30(11) ?
Ni1 O1 K1 . . 107.40(6) ?
C10 O2 C14 . . 116.87(15) ?
C10 O2 K1 . . 119.35(11) ?
C14 O2 K1 . . 120.23(11) ?
C16 O3 C15 . . 113.88(18) ?
C16 O3 K1 . . 110.73(14) ?
C15 O3 K1 . . 113.39(12) ?
C19 O4 Ni1 . . 127.44(12) ?
C19 O4 K1 . . 121.18(11) ?
Ni1 O4 K1 . . 108.63(6) ?
C20 O5 C24 . . 116.02(15) ?
C20 O5 K1 . . 120.62(11) ?
C24 O5 K1 . . 120.13(11) ?
C26 O6 C25 . . 112.68(17) ?
C26 O6 K1 . . 129.96(13) ?
C25 O6 K1 . . 97.84(11) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane, acetone, diethyl ether'
