# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1565158'
_audit_update_record             
;
2017-07-27 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Ni(H2dedpam)](PF6)2?H2O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H22 F12 N6 Ni O3 P2'
_chemical_formula_sum            'C16 H22 F12 N6 Ni O3 P2'
_chemical_formula_weight         695.04

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'
F F 0.0171 0.0103 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   9.2296(8)
_cell_length_b                   16.2475(15)
_cell_length_c                   16.8968(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.100(5)
_cell_angle_gamma                90
_cell_volume                     2533.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    78952
_cell_measurement_theta_min      4.822
_cell_measurement_theta_max      47.910

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    1.014
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6311
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_process_details   
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78952
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         27.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5668
_reflns_number_gt                4817
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1106P)²+3.8448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5668
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25964(4) 0.15349(3) 0.11528(2) 0.03526(16) Uani 1 1 d . . . . .
C1 C 0.3014(5) 0.0803(2) 0.2693(2) 0.0505(9) Uani 1 1 d . . . . .
C2 C 0.1616(4) 0.1268(3) 0.2750(2) 0.0462(8) Uani 1 1 d . . . . .
C3 C 0.0752(6) 0.1363(3) 0.3401(3) 0.0647(12) Uani 1 1 d . . . . .
H3 H 0.0992 0.1102 0.3889 0.078 Uiso 1 1 calc R U . . .
C4 C -0.0481(5) 0.1852(4) 0.3322(3) 0.0708(13) Uani 1 1 d . . . . .
H4 H -0.1082 0.1936 0.3764 0.085 Uiso 1 1 calc R U . . .
C5 C -0.0833(5) 0.2210(3) 0.2616(3) 0.0622(11) Uani 1 1 d . . . . .
H5 H -0.1670 0.2546 0.2560 0.075 Uiso 1 1 calc R U . . .
C6 C 0.0064(4) 0.2071(2) 0.1980(2) 0.0461(8) Uani 1 1 d . . . . .
C7 C -0.0206(4) 0.2388(3) 0.1145(3) 0.0543(9) Uani 1 1 d . . . . .
H7A H -0.0817 0.1992 0.0843 0.065 Uiso 1 1 calc R U . . .
H7B H -0.0720 0.2922 0.1162 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1912(5) 0.3269(3) 0.1013(3) 0.0604(11) Uani 1 1 d . . . . .
H8A H 0.1490 0.3737 0.0712 0.072 Uiso 1 1 calc R U . . .
H8B H 0.1745 0.3365 0.1583 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3498(5) 0.3219(3) 0.0871(3) 0.0613(11) Uani 1 1 d . . . . .
H9A H 0.3669 0.3156 0.0297 0.074 Uiso 1 1 calc R U . . .
H9B H 0.3978 0.3732 0.1054 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5501(4) 0.2238(3) 0.0978(3) 0.0568(10) Uani 1 1 d . . . . .
H10A H 0.6065 0.1930 0.1384 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6074 0.2724 0.0821 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5221(4) 0.1695(3) 0.0265(2) 0.0457(8) Uani 1 1 d . . . . .
C12 C 0.6177(4) 0.1573(3) -0.0348(3) 0.0558(10) Uani 1 1 d . . . . .
H12 H 0.7071 0.1862 -0.0360 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5802(4) 0.1025(3) -0.0939(3) 0.0599(11) Uani 1 1 d . . . . .
H13 H 0.6446 0.0927 -0.1361 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4482(4) 0.0614(3) -0.0917(2) 0.0536(9) Uani 1 1 d . . . . .
H14 H 0.4211 0.0233 -0.1320 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3577(4) 0.0776(2) -0.0297(2) 0.0401(7) Uani 1 1 d . . . . .
C16 C 0.2106(4) 0.0407(2) -0.0153(2) 0.0429(7) Uani 1 1 d . . . . .
N1 N 0.3552(5) 0.0446(3) 0.3331(3) 0.0783(13) Uani 1 1 d . . . . .
H1A H 0.4367 0.0166 0.3307 0.094 Uiso 1 1 calc R U . . .
H1B H 0.3099 0.0487 0.3783 0.094 Uiso 1 1 calc R U . . .
N2 N 0.1257(3) 0.16215(18) 0.20578(18) 0.0404(6) Uani 1 1 d . . . . .
N3 N 0.1195(3) 0.2489(2) 0.07586(19) 0.0473(7) Uani 1 1 d . . . . .
H3A H 0.1068 0.2472 0.0170 0.057 Uiso 1 1 calc R U . . .
N4 N 0.4111(3) 0.2506(2) 0.13063(18) 0.0472(7) Uani 1 1 d . . . . .
H4A H 0.4236 0.2642 0.1881 0.057 Uiso 1 1 calc R U . . .
N5 N 0.3947(3) 0.13038(19) 0.02787(17) 0.0389(6) Uani 1 1 d . . . . .
N6 N 0.1554(4) -0.0099(2) -0.0674(2) 0.0549(8) Uani 1 1 d . . . . .
H6A H 0.0703 -0.0326 -0.0594 0.066 Uiso 1 1 calc R U . . .
H6B H 0.2031 -0.0214 -0.1106 0.066 Uiso 1 1 calc R U . . .
O1 O 0.3617(3) 0.07636(18) 0.20377(17) 0.0521(6) Uani 1 1 d . . . . .
O2 O 0.1488(3) 0.05986(16) 0.04742(15) 0.0442(6) Uani 1 1 d . . . . .
F1 F 0.0611(6) 0.1486(3) -0.2093(3) 0.1363(18) Uani 1 1 d . . . . .
F2 F -0.0600(5) 0.2732(3) -0.0856(2) 0.1108(13) Uani 1 1 d . . . . .
F3 F 0.1549(3) 0.2103(3) -0.10325(19) 0.1066(14) Uani 1 1 d . . . . .
F4 F -0.0487(4) 0.1394(3) -0.0896(2) 0.1055(13) Uani 1 1 d . . . . .
F5 F 0.0520(4) 0.2822(3) -0.2046(2) 0.1014(13) Uani 1 1 d . . . . .
F6 F -0.1505(3) 0.2102(3) -0.1917(2) 0.1050(13) Uani 1 1 d . . . . .
F7 F 0.2334(10) 0.1157(4) 0.5327(5) 0.202(3) Uani 1 1 d . . . . .
F8 F 0.1355(7) 0.0408(6) 0.6258(4) 0.233(4) Uani 1 1 d . . . . .
F9 F 0.2898(8) -0.0556(3) 0.6023(5) 0.184(3) Uani 1 1 d . . . . .
F10 F 0.1819(12) -0.0036(5) 0.4994(5) 0.243(5) Uani 1 1 d . . . . .
F11 F 0.3723(7) 0.0574(4) 0.6325(4) 0.166(2) Uani 1 1 d . . . . .
F12 F 0.3885(12) 0.0273(8) 0.5174(6) 0.275(5) Uani 1 1 d . . . . .
P1 P 0.00248(12) 0.20995(10) -0.14745(6) 0.0655(4) Uani 1 1 d . . . . .
P2 P 0.25690(17) 0.03086(9) 0.57127(9) 0.0711(4) Uani 1 1 d . . . . .
O1W O 0.2658(10) -0.0503(5) -0.2225(3) 0.149(4) Uani 0.75 1 d . . P . .
O2W O 0.2523(15) 0.0244(10) -0.3139(7) 0.069(3) Uani 0.25 1 d . . P . .


_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 N5 1.987(3) . ?
Ni1 N2 1.990(3) . ?
Ni1 N3 2.118(3) . ?
Ni1 N4 2.121(3) . ?
Ni1 O2 2.152(2) . ?
Ni1 O1 2.154(3) . ?
C1 O1 1.251(5) . ?
C1 N1 1.313(5) . ?
C1 C2 1.500(6) . ?
C2 N2 1.339(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 N2 1.326(5) . ?
C6 C7 1.518(6) . ?
C7 N3 1.469(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.490(7) . ?
C8 N3 1.490(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N4 1.479(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.474(5) . ?
C10 C11 1.510(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.337(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 N5 1.337(5) . ?
C15 C16 1.509(5) . ?
C16 O2 1.253(4) . ?
C16 N6 1.301(5) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N3 H3A 1.0000 . ?
N4 H4A 1.0000 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
F1 P1 1.549(4) . ?
F2 P1 1.583(4) . ?
F3 P1 1.580(3) . ?
F4 P1 1.584(4) . ?
F5 P1 1.592(3) . ?
F6 P1 1.585(3) . ?
F7 P2 1.538(6) . ?
F8 P2 1.473(6) . ?
F8 O2W 1.493(15) 1_556 ?
F9 P2 1.528(5) . ?
F10 P2 1.494(6) . ?
F11 P2 1.533(5) . ?
F11 O2W 1.540(14) 1_556 ?
F12 P2 1.533(8) . ?
P2 O2W 1.944(13) 1_556 ?
O2W F8 1.493(15) 1_554 ?
O2W F11 1.540(14) 1_554 ?
O2W P2 1.944(13) 1_554 ?

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
N5 Ni1 N2 173.07(12) . . ?
N5 Ni1 N3 107.01(12) . . ?
N2 Ni1 N3 78.77(12) . . ?
N5 Ni1 N4 79.05(12) . . ?
N2 Ni1 N4 105.73(12) . . ?
N3 Ni1 N4 83.74(13) . . ?
N5 Ni1 O2 76.66(11) . . ?
N2 Ni1 O2 99.40(11) . . ?
N3 Ni1 O2 93.92(12) . . ?
N4 Ni1 O2 153.74(11) . . ?
N5 Ni1 O1 97.69(11) . . ?
N2 Ni1 O1 77.15(12) . . ?
N3 Ni1 O1 154.21(12) . . ?
N4 Ni1 O1 93.99(12) . . ?
O2 Ni1 O1 98.96(11) . . ?
O1 C1 N1 122.4(4) . . ?
O1 C1 C2 118.7(3) . . ?
N1 C1 C2 118.9(4) . . ?
N2 C2 C3 120.8(4) . . ?
N2 C2 C1 111.0(3) . . ?
C3 C2 C1 128.2(4) . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 121.3(4) . . ?
N2 C6 C7 113.5(3) . . ?
C5 C6 C7 125.1(4) . . ?
N3 C7 C6 108.8(3) . . ?
N3 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 N3 109.8(4) . . ?
C9 C8 H8A 109.7 . . ?
N3 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N3 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 C8 109.3(4) . . ?
N4 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 C11 109.6(3) . . ?
N4 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
N4 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N5 C11 C12 121.1(4) . . ?
N5 C11 C10 113.7(3) . . ?
C12 C11 C10 125.2(4) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N5 C15 C14 121.7(3) . . ?
N5 C15 C16 110.8(3) . . ?
C14 C15 C16 127.4(3) . . ?
O2 C16 N6 123.4(3) . . ?
O2 C16 C15 117.6(3) . . ?
N6 C16 C15 118.9(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C6 N2 C2 120.9(3) . . ?
C6 N2 Ni1 119.4(3) . . ?
C2 N2 Ni1 119.6(3) . . ?
C7 N3 C8 110.9(3) . . ?
C7 N3 Ni1 108.4(2) . . ?
C8 N3 Ni1 105.5(2) . . ?
C7 N3 H3A 110.6 . . ?
C8 N3 H3A 110.6 . . ?
Ni1 N3 H3A 110.6 . . ?
C10 N4 C9 111.8(3) . . ?
C10 N4 Ni1 108.1(2) . . ?
C9 N4 Ni1 106.1(2) . . ?
C10 N4 H4A 110.3 . . ?
C9 N4 H4A 110.3 . . ?
Ni1 N4 H4A 110.3 . . ?
C15 N5 C11 120.4(3) . . ?
C15 N5 Ni1 120.5(2) . . ?
C11 N5 Ni1 119.1(3) . . ?
C16 N6 H6A 120.0 . . ?
C16 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C1 O1 Ni1 112.9(3) . . ?
C16 O2 Ni1 114.0(2) . . ?
P2 F8 O2W 81.9(6) . 1_556 ?
P2 F11 O2W 78.5(5) . 1_556 ?
F1 P1 F3 90.1(3) . . ?
F1 P1 F2 178.8(3) . . ?
F3 P1 F2 91.0(2) . . ?
F1 P1 F4 93.6(3) . . ?
F3 P1 F4 89.1(2) . . ?
F2 P1 F4 86.9(2) . . ?
F1 P1 F6 90.2(3) . . ?
F3 P1 F6 179.6(3) . . ?
F2 P1 F6 88.7(2) . . ?
F4 P1 F6 91.1(2) . . ?
F1 P1 F5 87.6(3) . . ?
F3 P1 F5 91.2(2) . . ?
F2 P1 F5 91.9(3) . . ?
F4 P1 F5 178.8(3) . . ?
F6 P1 F5 88.59(19) . . ?
F8 P2 F10 101.7(6) . . ?
F8 P2 F9 91.9(5) . . ?
F10 P2 F9 91.2(4) . . ?
F8 P2 F12 175.2(7) . . ?
F10 P2 F12 82.2(6) . . ?
F9 P2 F12 90.8(6) . . ?
F8 P2 F11 94.2(5) . . ?
F10 P2 F11 163.5(5) . . ?
F9 P2 F11 84.0(4) . . ?
F12 P2 F11 82.2(5) . . ?
F8 P2 F7 93.7(5) . . ?
F10 P2 F7 86.1(4) . . ?
F9 P2 F7 174.2(5) . . ?
F12 P2 F7 83.7(6) . . ?
F11 P2 F7 97.1(4) . . ?
F8 P2 O2W 49.5(5) . 1_556 ?
F10 P2 O2W 140.5(6) . 1_556 ?
F9 P2 O2W 67.4(5) . 1_556 ?
F12 P2 O2W 128.5(6) . 1_556 ?
F11 P2 O2W 50.9(5) . 1_556 ?
F7 P2 O2W 117.8(6) . 1_556 ?
F8 O2W F11 93.2(8) 1_554 1_554 ?
F8 O2W P2 48.6(4) 1_554 1_554 ?
F11 O2W P2 50.6(4) 1_554 1_554 ?

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
O1 C1 C2 N2 -3.3(5) . . . . ?
N1 C1 C2 N2 177.3(4) . . . . ?
O1 C1 C2 C3 177.4(4) . . . . ?
N1 C1 C2 C3 -2.0(7) . . . . ?
N2 C2 C3 C4 -1.6(7) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 N2 -1.9(6) . . . . ?
C4 C5 C6 C7 176.9(4) . . . . ?
N2 C6 C7 N3 -29.0(5) . . . . ?
C5 C6 C7 N3 152.1(4) . . . . ?
N3 C8 C9 N4 -57.9(5) . . . . ?
N4 C10 C11 N5 -26.4(5) . . . . ?
N4 C10 C11 C12 155.5(4) . . . . ?
N5 C11 C12 C13 -1.4(6) . . . . ?
C10 C11 C12 C13 176.6(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 N5 -0.7(6) . . . . ?
C13 C14 C15 C16 179.9(4) . . . . ?
N5 C15 C16 O2 -3.6(5) . . . . ?
C14 C15 C16 O2 175.8(4) . . . . ?
N5 C15 C16 N6 177.5(3) . . . . ?
C14 C15 C16 N6 -3.1(6) . . . . ?
C5 C6 N2 C2 1.7(6) . . . . ?
C7 C6 N2 C2 -177.2(3) . . . . ?
C5 C6 N2 Ni1 -174.1(3) . . . . ?
C7 C6 N2 Ni1 7.0(4) . . . . ?
C3 C2 N2 C6 0.1(6) . . . . ?
C1 C2 N2 C6 -179.3(3) . . . . ?
C3 C2 N2 Ni1 175.9(3) . . . . ?
C1 C2 N2 Ni1 -3.5(4) . . . . ?
C6 C7 N3 C8 -79.7(4) . . . . ?
C6 C7 N3 Ni1 35.7(4) . . . . ?
C9 C8 N3 C7 158.9(4) . . . . ?
C9 C8 N3 Ni1 41.8(4) . . . . ?
C11 C10 N4 C9 -82.0(4) . . . . ?
C11 C10 N4 Ni1 34.4(4) . . . . ?
C8 C9 N4 C10 159.2(4) . . . . ?
C8 C9 N4 Ni1 41.6(4) . . . . ?
C14 C15 N5 C11 0.2(6) . . . . ?
C16 C15 N5 C11 179.6(3) . . . . ?
C14 C15 N5 Ni1 178.9(3) . . . . ?
C16 C15 N5 Ni1 -1.7(4) . . . . ?
C12 C11 N5 C15 0.9(6) . . . . ?
C10 C11 N5 C15 -177.2(3) . . . . ?
C12 C11 N5 Ni1 -177.8(3) . . . . ?
C10 C11 N5 Ni1 4.0(5) . . . . ?
N1 C1 O1 Ni1 -173.0(4) . . . . ?
C2 C1 O1 Ni1 7.7(5) . . . . ?
N6 C16 O2 Ni1 -174.6(3) . . . . ?
C15 C16 O2 Ni1 6.6(4) . . . . ?
O2W F8 P2 F10 149.2(7) 1_556 . . . ?
O2W F8 P2 F9 57.6(8) 1_556 . . . ?
O2W F8 P2 F11 -26.5(8) 1_556 . . . ?
O2W F8 P2 F7 -124.0(8) 1_556 . . . ?
O2W F11 P2 F8 25.9(7) 1_556 . . . ?
O2W F11 P2 F10 -139.2(16) 1_556 . . . ?
O2W F11 P2 F9 -65.6(7) 1_556 . . . ?
O2W F11 P2 F12 -157.3(8) 1_556 . . . ?
O2W F11 P2 F7 120.2(7) 1_556 . . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
