# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_sela43
_database_code_depnum_ccdc_archive 'CCDC 1476211'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H34 N Ni O2 P2, C F3 O3 S'
_chemical_formula_sum            'C19 H34 F3 N Ni O5 P2 S'
_chemical_formula_weight         566.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5940(3)
_cell_length_b                   12.8525(5)
_cell_length_c                   14.7380(5)
_cell_angle_alpha                76.845(2)
_cell_angle_beta                 76.375(2)
_cell_angle_gamma                73.105(2)
_cell_volume                     1317.91(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.819
_cell_measurement_theta_min      2.725
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8029.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38553
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.788
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5554
_reflns_number_total             6065
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+0.1300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.44751(3) 0.66097(2) 0.73364(2) 0.02202(7) Uani 1 1 d . . . . .
P1 P 0.28112(6) 0.83129(3) 0.70661(3) 0.02628(9) Uani 1 1 d . . . . .
P2 P 0.65052(6) 0.50344(3) 0.71658(3) 0.02435(9) Uani 1 1 d . . . . .
O1 O 0.38076(16) 0.88679(9) 0.60242(8) 0.0299(2) Uani 1 1 d . . . . .
O2 O 0.77485(16) 0.52217(9) 0.60901(7) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.3244(2) 0.61866(12) 0.86422(9) 0.0261(3) Uani 1 1 d . . . . .
H1A H 0.210(3) 0.6489(16) 0.8800(13) 0.031(5) Uiso 1 1 d . . . . .
H1B H 0.393(3) 0.6379(17) 0.9012(15) 0.043(5) Uiso 1 1 d . . . . .
H1C H 0.322(3) 0.551(2) 0.8822(16) 0.050(6) Uiso 1 1 d . . . . .
C1 C 0.5760(2) 0.70345(12) 0.61008(10) 0.0245(3) Uani 1 1 d . . . . .
C2 C 0.7265(2) 0.63134(12) 0.56338(11) 0.0263(3) Uani 1 1 d . . . . .
C3 C 0.8298(2) 0.66171(14) 0.47579(11) 0.0305(3) Uani 1 1 d . . . . .
H3 H 0.9312 0.6110 0.4481 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7781(3) 0.76996(14) 0.43022(11) 0.0324(4) Uani 1 1 d . . . . .
H4 H 0.8458 0.7920 0.3711 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6266(2) 0.84623(13) 0.47134(11) 0.0307(3) Uani 1 1 d . . . . .
H5 H 0.5909 0.9185 0.4403 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5310(2) 0.81103(13) 0.55988(11) 0.0266(3) Uani 1 1 d . . . . .
C7 C 0.2758(2) 0.93165(13) 0.77815(12) 0.0336(4) Uani 1 1 d . . . . .
H7 H 0.2097 1.0045 0.7488 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4749(3) 0.93593(16) 0.77677(13) 0.0411(4) Uani 1 1 d . . . . .
H8A H 0.5431 0.8652 0.8049 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.4715 0.9909 0.8121 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.5356 0.9543 0.7125 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.1687(3) 0.90613(16) 0.87923(14) 0.0461(5) Uani 1 1 d . . . . .
H9A H 0.0467 0.9004 0.8768 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.1563 0.9644 0.9129 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.2360 0.8377 0.9112 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.0436(2) 0.85335(15) 0.68649(14) 0.0374(4) Uani 1 1 d . . . . .
H10 H -0.0304 0.8224 0.7449 0.045 Uiso 1 1 calc R . . . .
C11 C -0.0522(3) 0.97599(17) 0.66063(18) 0.0525(5) Uani 1 1 d . . . . .
H11A H -0.0792 1.0108 0.7152 0.079 Uiso 1 1 calc GR . . . .
H11B H -0.1666 0.9833 0.6400 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.0293 1.0107 0.6106 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.0533(3) 0.79008(18) 0.60828(15) 0.0489(5) Uani 1 1 d . . . . .
H12A H 0.1141 0.8242 0.5490 0.073 Uiso 1 1 calc GR . . . .
H12B H -0.0712 0.7914 0.6033 0.073 Uiso 1 1 calc GR . . . .
H12C H 0.1229 0.7150 0.6236 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.8361(2) 0.45225(13) 0.78668(11) 0.0305(3) Uani 1 1 d . . . . .
H13 H 0.9255 0.3889 0.7615 0.037 Uiso 1 1 calc R . . . .
C14 C 0.9387(3) 0.54201(17) 0.77448(13) 0.0406(4) Uani 1 1 d . . . . .
H14A H 0.9894 0.5614 0.7086 0.061 Uiso 1 1 calc GR . . . .
H14B H 1.0384 0.5151 0.8101 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.8527 0.6059 0.7970 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.7600(3) 0.41329(15) 0.89061(12) 0.0370(4) Uani 1 1 d . . . . .
H15A H 0.6745 0.4746 0.9174 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.8617 0.3832 0.9248 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.6958 0.3576 0.8950 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.5579(3) 0.38824(14) 0.71528(12) 0.0335(4) Uani 1 1 d . . . . .
H16 H 0.4825 0.3714 0.7780 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7070(3) 0.28249(15) 0.69591(15) 0.0471(5) Uani 1 1 d . . . . .
H17A H 0.7864 0.2971 0.6358 0.071 Uiso 1 1 calc GR . . . .
H17B H 0.6473 0.2265 0.6947 0.071 Uiso 1 1 calc GR . . . .
H17C H 0.7808 0.2575 0.7450 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.4278(3) 0.42450(19) 0.64380(17) 0.0549(5) Uani 1 1 d . . . . .
H18A H 0.3395 0.4929 0.6552 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.3619 0.3691 0.6500 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.4996 0.4345 0.5809 0.082 Uiso 1 1 calc GR . . . .
S1 S 0.26449(5) 0.30552(3) 1.00869(3) 0.02687(9) Uani 1 1 d . . . . .
F1 F 0.51277(19) 0.16985(10) 0.90430(9) 0.0607(4) Uani 1 1 d . . . . .
F2 F 0.2254(2) 0.18252(11) 0.89939(10) 0.0650(4) Uani 1 1 d . . . . .
F3 F 0.34161(17) 0.09100(8) 1.02190(9) 0.0495(3) Uani 1 1 d . . . . .
O3 O 0.25331(18) 0.39230(9) 0.92722(8) 0.0368(3) Uani 1 1 d . . . . .
O4 O 0.41144(17) 0.29647(10) 1.05845(9) 0.0382(3) Uani 1 1 d . . . . .
O5 O 0.08908(16) 0.29460(10) 1.06790(9) 0.0354(3) Uani 1 1 d . . . . .
C19 C 0.3402(3) 0.18056(14) 0.95634(13) 0.0390(4) 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
Ni1 P1 2.1862(4) . ?
Ni1 P2 2.1850(4) . ?
Ni1 N1 1.9608(14) . ?
Ni1 C1 1.8938(15) . ?
P1 O1 1.6453(11) . ?
P1 C7 1.8293(17) . ?
P1 C10 1.8271(18) . ?
P2 O2 1.6480(11) . ?
P2 C13 1.8231(17) . ?
P2 C16 1.8197(17) . ?
O1 C6 1.3920(19) . ?
O2 C2 1.3939(18) . ?
N1 H1A 0.84(2) . ?
N1 H1B 0.95(2) . ?
N1 H1C 0.85(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.381(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C7 H7 0.9800 . ?
C7 C8 1.524(3) . ?
C7 C9 1.533(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.533(3) . ?
C10 C12 1.532(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.527(2) . ?
C13 C15 1.527(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.530(3) . ?
C16 C18 1.518(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
S1 O3 1.4408(12) . ?
S1 O4 1.4380(12) . ?
S1 O5 1.4356(12) . ?
S1 C19 1.8230(18) . ?
F1 C19 1.340(2) . ?
F2 C19 1.337(2) . ?
F3 C19 1.323(2) . ?

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
P2 Ni1 P1 162.961(18) . . ?
N1 Ni1 P1 98.69(4) . . ?
N1 Ni1 P2 98.31(4) . . ?
C1 Ni1 P1 81.65(5) . . ?
C1 Ni1 P2 81.44(5) . . ?
C1 Ni1 N1 177.01(6) . . ?
O1 P1 Ni1 106.02(4) . . ?
O1 P1 C7 100.16(7) . . ?
O1 P1 C10 100.86(7) . . ?
C7 P1 Ni1 120.90(6) . . ?
C10 P1 Ni1 117.60(6) . . ?
C10 P1 C7 107.74(9) . . ?
O2 P2 Ni1 106.19(4) . . ?
O2 P2 C13 100.55(7) . . ?
O2 P2 C16 102.60(7) . . ?
C13 P2 Ni1 119.71(6) . . ?
C16 P2 Ni1 116.87(6) . . ?
C16 P2 C13 108.11(8) . . ?
C6 O1 P1 112.27(9) . . ?
C2 O2 P2 112.01(9) . . ?
Ni1 N1 H1A 118.0(13) . . ?
Ni1 N1 H1B 103.6(13) . . ?
Ni1 N1 H1C 117.0(15) . . ?
H1A N1 H1B 108.5(18) . . ?
H1A N1 H1C 100(2) . . ?
H1B N1 H1C 109.9(19) . . ?
C2 C1 Ni1 122.83(11) . . ?
C2 C1 C6 114.76(14) . . ?
C6 C1 Ni1 122.38(12) . . ?
C1 C2 O2 117.32(13) . . ?
C3 C2 O2 118.61(14) . . ?
C3 C2 C1 124.07(14) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.09(15) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.20(15) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.84(15) . . ?
C6 C5 H5 121.1 . . ?
O1 C6 C1 117.51(14) . . ?
C5 C6 O1 118.47(14) . . ?
C5 C6 C1 124.01(15) . . ?
P1 C7 H7 107.8 . . ?
C8 C7 P1 109.65(12) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 112.15(16) . . ?
C9 C7 P1 111.36(12) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 108.4 . . ?
C11 C10 P1 112.40(13) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 P1 108.25(13) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C11 111.02(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 H13 108.0 . . ?
C14 C13 P2 108.96(11) . . ?
C14 C13 H13 108.0 . . ?
C14 C13 C15 112.24(15) . . ?
C15 C13 P2 111.56(12) . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16 107.5 . . ?
C17 C16 P2 114.55(13) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 P2 108.73(13) . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 110.86(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 S1 C19 103.02(8) . . ?
O4 S1 O3 114.30(8) . . ?
O4 S1 C19 103.88(8) . . ?
O5 S1 O3 115.81(8) . . ?
O5 S1 O4 115.16(8) . . ?
O5 S1 C19 102.11(8) . . ?
F1 C19 S1 111.46(12) . . ?
F2 C19 S1 110.78(13) . . ?
F2 C19 F1 107.46(16) . . ?
F3 C19 S1 111.66(13) . . ?
F3 C19 F1 107.75(15) . . ?
F3 C19 F2 107.55(15) . . ?

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
Ni1 P1 O1 C6 3.26(11) . . . . ?
Ni1 P1 C7 C8 54.41(13) . . . . ?
Ni1 P1 C7 C9 -70.30(14) . . . . ?
Ni1 P1 C10 C11 -175.43(13) . . . . ?
Ni1 P1 C10 C12 -52.44(13) . . . . ?
Ni1 P2 O2 C2 4.24(11) . . . . ?
Ni1 P2 C13 C14 -52.65(13) . . . . ?
Ni1 P2 C13 C15 71.82(13) . . . . ?
Ni1 P2 C16 C17 175.74(11) . . . . ?
Ni1 P2 C16 C18 51.11(15) . . . . ?
Ni1 C1 C2 O2 3.7(2) . . . . ?
Ni1 C1 C2 C3 -175.94(12) . . . . ?
Ni1 C1 C6 O1 -2.6(2) . . . . ?
Ni1 C1 C6 C5 177.14(12) . . . . ?
P1 Ni1 C1 C2 -178.56(13) . . . . ?
P1 Ni1 C1 C6 3.67(12) . . . . ?
P1 O1 C6 C1 -0.92(17) . . . . ?
P1 O1 C6 C5 179.30(12) . . . . ?
P2 Ni1 C1 C2 -0.62(12) . . . . ?
P2 Ni1 C1 C6 -178.38(13) . . . . ?
P2 O2 C2 C1 -5.12(17) . . . . ?
P2 O2 C2 C3 174.52(12) . . . . ?
O1 P1 C7 C8 -61.31(13) . . . . ?
O1 P1 C7 C9 173.97(13) . . . . ?
O1 P1 C10 C11 -60.76(16) . . . . ?
O1 P1 C10 C12 62.23(13) . . . . ?
O2 P2 C13 C14 63.00(13) . . . . ?
O2 P2 C13 C15 -172.53(12) . . . . ?
O2 P2 C16 C17 60.05(14) . . . . ?
O2 P2 C16 C18 -64.58(14) . . . . ?
O2 C2 C3 C4 178.71(14) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C2 C1 C6 O1 179.44(12) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 O1 179.15(14) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C6 C1 C2 O2 -178.40(12) . . . . ?
C6 C1 C2 C3 2.0(2) . . . . ?
C7 P1 O1 C6 129.72(11) . . . . ?
C7 P1 C10 C11 43.72(17) . . . . ?
C7 P1 C10 C12 166.70(12) . . . . ?
C10 P1 O1 C6 -119.82(11) . . . . ?
C10 P1 C7 C8 -166.28(12) . . . . ?
C10 P1 C7 C9 69.00(15) . . . . ?
C13 P2 O2 C2 -121.14(11) . . . . ?
C13 P2 C16 C17 -45.65(15) . . . . ?
C13 P2 C16 C18 -170.28(13) . . . . ?
C16 P2 O2 C2 127.42(11) . . . . ?
C16 P2 C13 C14 170.12(12) . . . . ?
C16 P2 C13 C15 -65.41(14) . . . . ?
O3 S1 C19 F1 65.31(15) . . . . ?
O3 S1 C19 F2 -54.28(15) . . . . ?
O3 S1 C19 F3 -174.12(13) . . . . ?
O4 S1 C19 F1 -54.18(15) . . . . ?
O4 S1 C19 F2 -173.78(13) . . . . ?
O4 S1 C19 F3 66.38(15) . . . . ?
O5 S1 C19 F1 -174.25(13) . . . . ?
O5 S1 C19 F2 66.16(14) . . . . ?
O5 S1 C19 F3 -53.68(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Acetone
####################################################################### 
# 
# 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_sela41
_database_code_depnum_ccdc_archive 'CCDC 1476212'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 N Ni O4 P2, C F3 O3 S'
_chemical_formula_sum            'C21 H36 F3 N Ni O7 P2 S'
_chemical_formula_weight         624.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5293(3)
_cell_length_b                   11.2755(5)
_cell_length_c                   17.2859(7)
_cell_angle_alpha                84.276(2)
_cell_angle_beta                 88.649(2)
_cell_angle_gamma                87.103(2)
_cell_volume                     1458.08(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.795
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8251.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42662
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.764
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6206
_reflns_number_total             6710
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C18(H18), C15(H15), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C11(H11A,H11B,
 H11C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.40249(3) 0.62041(2) 0.77104(2) 0.01758(7) Uani 1 1 d . . . . .
P2 P 0.32559(6) 0.49988(4) 0.68739(2) 0.01889(10) Uani 1 1 d . . . . .
P1 P 0.50154(6) 0.77152(4) 0.82365(2) 0.02071(10) Uani 1 1 d . . . . .
S1 S -0.15748(5) 0.34630(4) 0.91626(2) 0.02389(10) Uani 1 1 d . . . . .
O2 O 0.40216(16) 0.55682(10) 0.60202(7) 0.0228(2) Uani 1 1 d . . . . .
O1 O 0.58546(17) 0.85974(10) 0.75172(7) 0.0247(3) Uani 1 1 d . . . . .
O4 O 0.77993(17) 0.99455(11) 0.48462(7) 0.0282(3) Uani 1 1 d . . . . .
O6 O -0.14903(18) 0.34745(12) 0.99935(8) 0.0329(3) Uani 1 1 d . . . . .
F1 F -0.1366(2) 0.16793(12) 0.82922(8) 0.0518(3) Uani 1 1 d . . . . .
O5 O -0.00715(18) 0.39129(13) 0.87222(8) 0.0363(3) Uani 1 1 d . . . . .
O3 O 0.6700(2) 0.87104(12) 0.40598(7) 0.0359(3) Uani 1 1 d . . . . .
O7 O -0.32763(18) 0.38449(13) 0.88406(8) 0.0368(3) Uani 1 1 d . . . . .
F3 F -0.2703(2) 0.12949(13) 0.93894(9) 0.0612(4) Uani 1 1 d . . . . .
F2 F 0.0130(2) 0.13846(13) 0.93401(10) 0.0631(4) Uani 1 1 d . . . . .
N1 N 0.3193(2) 0.53003(14) 0.86681(9) 0.0238(3) Uani 1 1 d . . . . .
H1A H 0.226(4) 0.492(2) 0.8632(14) 0.041(7) Uiso 1 1 d . . . . .
H1B H 0.292(3) 0.569(2) 0.9059(14) 0.033(6) Uiso 1 1 d . . . . .
H1C H 0.416(3) 0.477(2) 0.8835(14) 0.044(7) Uiso 1 1 d . . . . .
C1 C 0.4921(2) 0.70524(14) 0.67981(9) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.4812(2) 0.66428(14) 0.60633(9) 0.0201(3) Uani 1 1 d . . . . .
C6 C 0.5730(2) 0.81422(15) 0.68080(9) 0.0204(3) Uani 1 1 d . . . . .
C4 C 0.6239(2) 0.83355(15) 0.54370(9) 0.0210(3) Uani 1 1 d . . . . .
C3 C 0.5435(2) 0.72545(15) 0.53849(9) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.5319 0.6949 0.4897 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6913(2) 0.89937(15) 0.47021(10) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.6391(2) 0.87888(15) 0.61514(10) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.6936 0.9523 0.6187 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6911(2) 0.74980(17) 0.88827(10) 0.0263(4) Uani 1 1 d . . . . .
H9 H 0.7309 0.8302 0.8979 0.032 Uiso 1 1 calc R . . . .
C18 C 0.0900(2) 0.49126(16) 0.66651(10) 0.0261(4) Uani 1 1 d . . . . .
H18 H 0.0277 0.4579 0.7150 0.031 Uiso 1 1 calc R . . . .
C15 C 0.4226(2) 0.34881(15) 0.69169(10) 0.0250(4) Uani 1 1 d . . . . .
H15 H 0.3850 0.3135 0.6442 0.030 Uiso 1 1 calc R . . . .
C14 C 0.1962(3) 0.91182(18) 0.80288(12) 0.0347(4) Uani 1 1 d . . . . .
H14A H 0.2516 0.9640 0.7614 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.0969 0.9557 0.8265 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.1521 0.8422 0.7811 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.3346(3) 0.87034(16) 0.86511(10) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.2728 0.8236 0.9091 0.032 Uiso 1 1 calc R . . . .
C8 C 0.8505(3) 1.06305(18) 0.41670(11) 0.0322(4) Uani 1 1 d . . . . .
H8A H 0.9229 1.0101 0.3856 0.048 Uiso 1 1 calc GR . . . .
H8B H 0.9244 1.1249 0.4330 0.048 Uiso 1 1 calc GR . . . .
H8C H 0.7522 1.1006 0.3855 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.4154(3) 0.97673(17) 0.89702(12) 0.0342(4) Uani 1 1 d . . . . .
H13A H 0.4914 0.9483 0.9410 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.3200 1.0307 0.9145 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.4867 1.0194 0.8561 0.051 Uiso 1 1 calc GR . . . .
C21 C -0.1376(3) 0.18761(18) 0.90384(12) 0.0355(4) Uani 1 1 d . . . . .
C11 C 0.6419(3) 0.68345(19) 0.96675(11) 0.0334(4) Uani 1 1 d . . . . .
H11A H 0.5427 0.7270 0.9908 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.7448 0.6777 1.0008 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.6067 0.6031 0.9589 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.3542(3) 0.27082(17) 0.76227(11) 0.0339(4) Uani 1 1 d . . . . .
H17A H 0.3997 0.2980 0.8098 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.3951 0.1877 0.7585 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.2239 0.2767 0.7638 0.051 Uiso 1 1 calc GR . . . .
C20 C 0.0117(3) 0.61757(19) 0.64399(13) 0.0365(4) Uani 1 1 d . . . . .
H20A H 0.0389 0.6692 0.6841 0.055 Uiso 1 1 calc GR . . . .
H20B H -0.1175 0.6154 0.6394 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.0637 0.6490 0.5941 0.055 Uiso 1 1 calc GR . . . .
C19 C 0.0603(3) 0.4102(2) 0.60222(12) 0.0353(4) Uani 1 1 d . . . . .
H19A H 0.1386 0.4322 0.5576 0.053 Uiso 1 1 calc GR . . . .
H19B H -0.0640 0.4199 0.5861 0.053 Uiso 1 1 calc GR . . . .
H19C H 0.0872 0.3269 0.6220 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.8431(3) 0.6853(2) 0.84703(12) 0.0363(4) Uani 1 1 d . . . . .
H10A H 0.8062 0.6067 0.8360 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.9472 0.6756 0.8805 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.8735 0.7323 0.7981 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.6248(3) 0.3505(2) 0.68862(13) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.6627 0.4009 0.6423 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.6755 0.2691 0.6864 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.6665 0.3827 0.7352 0.060 Uiso 1 1 calc GR . . . .


_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 P2 2.1873(5) . ?
Ni1 P1 2.1807(5) . ?
Ni1 N1 1.9623(15) . ?
Ni1 C1 1.8897(16) . ?
P2 O2 1.6525(12) . ?
P2 C18 1.8281(18) . ?
P2 C15 1.8144(17) . ?
P1 O1 1.6475(12) . ?
P1 C9 1.8248(18) . ?
P1 C12 1.8197(19) . ?
S1 O6 1.4405(13) . ?
S1 O5 1.4347(14) . ?
S1 O7 1.4376(14) . ?
S1 C21 1.822(2) . ?
O2 C2 1.3858(19) . ?
O1 C6 1.3824(19) . ?
O4 C7 1.339(2) . ?
O4 C8 1.445(2) . ?
F1 C21 1.330(2) . ?
O3 C7 1.202(2) . ?
F3 C21 1.325(2) . ?
F2 C21 1.330(3) . ?
N1 H1A 0.85(3) . ?
N1 H1B 0.86(2) . ?
N1 H1C 0.95(3) . ?
C1 C2 1.400(2) . ?
C1 C6 1.401(2) . ?
C2 C3 1.384(2) . ?
C6 C5 1.383(2) . ?
C4 C3 1.400(2) . ?
C4 C7 1.497(2) . ?
C4 C5 1.392(2) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C9 H9 1.0000 . ?
C9 C11 1.529(2) . ?
C9 C10 1.526(3) . ?
C18 H18 1.0000 . ?
C18 C20 1.531(3) . ?
C18 C19 1.534(3) . ?
C15 H15 1.0000 . ?
C15 C17 1.526(2) . ?
C15 C16 1.523(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.537(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.528(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
P1 Ni1 P2 163.365(19) . . ?
N1 Ni1 P2 98.74(5) . . ?
N1 Ni1 P1 97.87(5) . . ?
C1 Ni1 P2 81.79(5) . . ?
C1 Ni1 P1 81.65(5) . . ?
C1 Ni1 N1 177.70(7) . . ?
O2 P2 Ni1 105.68(4) . . ?
O2 P2 C18 100.78(7) . . ?
O2 P2 C15 101.09(7) . . ?
C18 P2 Ni1 118.93(6) . . ?
C15 P2 Ni1 120.16(6) . . ?
C15 P2 C18 106.77(9) . . ?
O1 P1 Ni1 106.13(4) . . ?
O1 P1 C9 100.56(7) . . ?
O1 P1 C12 102.02(7) . . ?
C9 P1 Ni1 120.08(6) . . ?
C12 P1 Ni1 116.25(6) . . ?
C12 P1 C9 108.85(9) . . ?
O6 S1 C21 102.75(9) . . ?
O5 S1 O6 115.93(9) . . ?
O5 S1 O7 114.91(9) . . ?
O5 S1 C21 102.29(9) . . ?
O7 S1 O6 114.48(8) . . ?
O7 S1 C21 103.90(10) . . ?
C2 O2 P2 112.39(10) . . ?
C6 O1 P1 112.18(10) . . ?
C7 O4 C8 115.21(14) . . ?
Ni1 N1 H1A 116.0(17) . . ?
Ni1 N1 H1B 117.7(16) . . ?
Ni1 N1 H1C 105.8(15) . . ?
H1A N1 H1B 101(2) . . ?
H1A N1 H1C 111(2) . . ?
H1B N1 H1C 105(2) . . ?
C2 C1 Ni1 122.49(12) . . ?
C2 C1 C6 115.16(14) . . ?
C6 C1 Ni1 122.36(12) . . ?
O2 C2 C1 117.54(14) . . ?
C3 C2 O2 118.81(14) . . ?
C3 C2 C1 123.65(15) . . ?
O1 C6 C1 117.67(14) . . ?
O1 C6 C5 118.46(14) . . ?
C5 C6 C1 123.86(15) . . ?
C3 C4 C7 118.08(15) . . ?
C5 C4 C3 120.83(15) . . ?
C5 C4 C7 121.09(15) . . ?
C2 C3 C4 118.24(15) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
O4 C7 C4 111.55(15) . . ?
O3 C7 O4 123.62(15) . . ?
O3 C7 C4 124.82(16) . . ?
C6 C5 C4 118.26(15) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
P1 C9 H9 108.0 . . ?
C11 C9 P1 111.89(13) . . ?
C11 C9 H9 108.0 . . ?
C10 C9 P1 108.66(13) . . ?
C10 C9 H9 108.0 . . ?
C10 C9 C11 112.12(16) . . ?
P2 C18 H18 108.4 . . ?
C20 C18 P2 108.68(13) . . ?
C20 C18 H18 108.4 . . ?
C20 C18 C19 110.71(16) . . ?
C19 C18 P2 112.24(13) . . ?
C19 C18 H18 108.4 . . ?
P2 C15 H15 107.4 . . ?
C17 C15 P2 111.85(13) . . ?
C17 C15 H15 107.4 . . ?
C16 C15 P2 110.23(13) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 112.31(16) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
P1 C12 H12 108.1 . . ?
C14 C12 P1 108.75(13) . . ?
C14 C12 H12 108.1 . . ?
C13 C12 P1 112.53(14) . . ?
C13 C12 C14 111.13(16) . . ?
C13 C12 H12 108.1 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 C21 S1 111.88(14) . . ?
F1 C21 F2 107.37(18) . . ?
F3 C21 S1 111.67(15) . . ?
F3 C21 F1 107.58(17) . . ?
F3 C21 F2 107.38(19) . . ?
F2 C21 S1 110.73(14) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
Ni1 P2 O2 C2 -3.44(11) . . . . ?
Ni1 P2 C18 C20 52.78(14) . . . . ?
Ni1 P2 C18 C19 175.57(11) . . . . ?
Ni1 P2 C15 C17 71.01(14) . . . . ?
Ni1 P2 C15 C16 -54.70(14) . . . . ?
Ni1 P1 O1 C6 -0.98(12) . . . . ?
Ni1 P1 C9 C11 -72.13(15) . . . . ?
Ni1 P1 C9 C10 52.21(14) . . . . ?
Ni1 P1 C12 C14 -53.64(14) . . . . ?
Ni1 P1 C12 C13 -177.21(11) . . . . ?
Ni1 C1 C2 O2 -0.4(2) . . . . ?
Ni1 C1 C2 C3 179.07(13) . . . . ?
Ni1 C1 C6 O1 -0.3(2) . . . . ?
Ni1 C1 C6 C5 -179.68(13) . . . . ?
P2 Ni1 C1 C2 -1.45(13) . . . . ?
P2 Ni1 C1 C6 178.05(14) . . . . ?
P2 O2 C2 C1 2.76(19) . . . . ?
P2 O2 C2 C3 -176.77(12) . . . . ?
P1 Ni1 C1 C2 -179.79(14) . . . . ?
P1 Ni1 C1 C6 -0.29(13) . . . . ?
P1 O1 C6 C1 0.88(19) . . . . ?
P1 O1 C6 C5 -179.70(12) . . . . ?
O2 P2 C18 C20 -62.03(13) . . . . ?
O2 P2 C18 C19 60.76(14) . . . . ?
O2 P2 C15 C17 -173.36(13) . . . . ?
O2 P2 C15 C16 60.93(14) . . . . ?
O2 C2 C3 C4 -179.63(14) . . . . ?
O1 P1 C9 C11 172.12(13) . . . . ?
O1 P1 C9 C10 -63.54(14) . . . . ?
O1 P1 C12 C14 61.30(14) . . . . ?
O1 P1 C12 C13 -62.27(14) . . . . ?
O1 C6 C5 C4 -179.07(15) . . . . ?
O6 S1 C21 F1 -177.87(14) . . . . ?
O6 S1 C21 F3 61.47(17) . . . . ?
O6 S1 C21 F2 -58.13(17) . . . . ?
O5 S1 C21 F1 -57.33(17) . . . . ?
O5 S1 C21 F3 -177.99(15) . . . . ?
O5 S1 C21 F2 62.41(17) . . . . ?
O7 S1 C21 F1 62.54(17) . . . . ?
O7 S1 C21 F3 -58.11(18) . . . . ?
O7 S1 C21 F2 -177.72(15) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
C2 C1 C6 O1 179.24(14) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C6 C1 C2 O2 -179.97(14) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C3 C4 C7 O4 -173.94(15) . . . . ?
C3 C4 C7 O3 5.8(3) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C7 C4 C3 C2 179.94(15) . . . . ?
C7 C4 C5 C6 179.48(15) . . . . ?
C5 C4 C3 C2 -0.7(2) . . . . ?
C5 C4 C7 O4 6.7(2) . . . . ?
C5 C4 C7 O3 -173.58(18) . . . . ?
C9 P1 O1 C6 124.79(12) . . . . ?
C9 P1 C12 C14 167.00(13) . . . . ?
C9 P1 C12 C13 43.43(15) . . . . ?
C18 P2 O2 C2 120.96(12) . . . . ?
C18 P2 C15 C17 -68.40(15) . . . . ?
C18 P2 C15 C16 165.89(13) . . . . ?
C15 P2 O2 C2 -129.37(12) . . . . ?
C15 P2 C18 C20 -167.21(12) . . . . ?
C15 P2 C18 C19 -44.43(15) . . . . ?
C12 P1 O1 C6 -123.14(12) . . . . ?
C12 P1 C9 C11 65.42(15) . . . . ?
C12 P1 C9 C10 -170.25(13) . . . . ?
C8 O4 C7 O3 -0.1(3) . . . . ?
C8 O4 C7 C4 179.69(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Acetone
####################################################################### 
# 
# 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_sela42
_database_code_depnum_ccdc_archive 'CCDC 1476251'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H36 N Ni O4 P2, C F3 O3 S'
_chemical_formula_sum            'C24 H36 F3 N Ni O7 P2 S'
_chemical_formula_weight         660.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1449(4)
_cell_length_b                   10.6295(5)
_cell_length_c                   18.1924(8)
_cell_angle_alpha                78.203(2)
_cell_angle_beta                 77.454(2)
_cell_angle_gamma                89.556(2)
_cell_volume                     1503.84(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.590
_cell_measurement_theta_min      2.213
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.7857.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.849
_diffrn_reflns_theta_min         2.213
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5770
_reflns_number_total             6931
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.1880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C22(H22)
2.c X=CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.61883(3) 0.44504(3) 0.24390(2) 0.02596(9) Uani 1 1 d . . . . .
P1 P 0.48719(7) 0.51900(5) 0.34311(3) 0.02733(12) Uani 1 1 d . . . . .
P2 P 0.76457(7) 0.32826(5) 0.16961(3) 0.02677(12) Uani 1 1 d . . . . .
O1 O 0.49907(18) 0.40740(13) 0.41917(8) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.80444(18) 0.19630(13) 0.22693(8) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.71006(19) 0.02562(14) 0.56704(8) 0.0338(3) Uani 1 1 d . . . . .
O4 O 0.8202(2) -0.10067(15) 0.48481(9) 0.0434(4) Uani 1 1 d . . . . .
N1 N 0.5945(2) 0.58992(16) 0.16939(10) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.6512(3) 0.30585(19) 0.32083(11) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.7417(3) 0.19865(19) 0.30397(11) 0.0282(4) Uani 1 1 d . . . . .
C3 C 0.7740(3) 0.09785(19) 0.35938(11) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.8354 0.0289 0.3456 0.034 Uiso 1 1 calc R . . . .
C4 C 0.7121(3) 0.10199(19) 0.43673(11) 0.0284(4) Uani 1 1 d . . . . .
C5 C 0.6169(3) 0.20445(19) 0.45712(11) 0.0290(4) Uani 1 1 d . . . . .
H5 H 0.5727 0.2060 0.5085 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5898(2) 0.30342(19) 0.39923(11) 0.0272(4) Uani 1 1 d . . . . .
C7 C 0.7536(3) -0.0030(2) 0.49703(12) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.7478(3) -0.0688(2) 0.62958(13) 0.0411(5) Uani 1 1 d . . . . .
H8A H 0.8627 -0.0926 0.6161 0.062 Uiso 1 1 calc GR . . . .
H8B H 0.6746 -0.1435 0.6393 0.062 Uiso 1 1 calc GR . . . .
H8C H 0.7314 -0.0332 0.6750 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.2614(3) 0.5420(2) 0.35609(12) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.2423 0.6003 0.3098 0.036 Uiso 1 1 calc R . . . .
C10 C 0.1725(3) 0.4126(2) 0.36238(14) 0.0389(5) Uani 1 1 d . . . . .
H10A H 0.2216 0.3769 0.3186 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.0551 0.4251 0.3638 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.1851 0.3547 0.4086 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.1882(3) 0.6022(2) 0.42533(13) 0.0362(5) Uani 1 1 d . . . . .
H11A H 0.2183 0.5529 0.4706 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.0678 0.6027 0.4329 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.2326 0.6889 0.4159 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.5820(3) 0.6583(2) 0.36417(12) 0.0316(4) Uani 1 1 d . . . . .
H12 H 0.5241 0.6664 0.4161 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7668(3) 0.6362(2) 0.36535(13) 0.0391(5) Uani 1 1 d . . . . .
H13A H 0.7764 0.5551 0.3985 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.8110 0.7040 0.3841 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.8292 0.6358 0.3142 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.5595(3) 0.7833(2) 0.30897(14) 0.0399(5) Uani 1 1 d . . . . .
H14A H 0.6278 0.7835 0.2588 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.5932 0.8552 0.3275 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.4435 0.7898 0.3059 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.6654(3) 0.2653(2) 0.10302(12) 0.0312(4) Uani 1 1 d . . . . .
H15 H 0.7437 0.2084 0.0780 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5052(3) 0.1867(3) 0.14755(15) 0.0454(6) Uani 1 1 d . . . . .
H16A H 0.5333 0.1157 0.1841 0.068 Uiso 1 1 calc GR . . . .
H16B H 0.4526 0.1547 0.1123 0.068 Uiso 1 1 calc GR . . . .
H16C H 0.4290 0.2402 0.1742 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.6309(3) 0.3761(2) 0.04124(13) 0.0396(5) Uani 1 1 d . . . . .
H17A H 0.5543 0.4329 0.0648 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.5821 0.3428 0.0053 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.7345 0.4225 0.0147 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.9748(3) 0.3930(2) 0.11782(12) 0.0312(4) Uani 1 1 d . . . . .
H18 H 0.9626 0.4786 0.0875 0.037 Uiso 1 1 calc R . . . .
C19 C 1.0666(3) 0.3115(2) 0.06268(13) 0.0360(5) Uani 1 1 d . . . . .
H19A H 1.0760 0.2259 0.0908 0.054 Uiso 1 1 calc GR . . . .
H19B H 1.1771 0.3490 0.0388 0.054 Uiso 1 1 calc GR . . . .
H19C H 1.0045 0.3085 0.0238 0.054 Uiso 1 1 calc GR . . . .
C20 C 1.0762(3) 0.4089(2) 0.17730(14) 0.0390(5) Uani 1 1 d . . . . .
H20A H 1.0129 0.4562 0.2129 0.058 Uiso 1 1 calc GR . . . .
H20B H 1.1807 0.4549 0.1515 0.058 Uiso 1 1 calc GR . . . .
H20C H 1.0987 0.3257 0.2047 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.5901(3) 0.6874(2) 0.12892(12) 0.0296(4) Uani 1 1 d . . . . .
C22 C 0.5812(3) 0.8099(2) 0.07996(12) 0.0343(5) Uani 1 1 d . . . . .
H22 H 0.4773 0.8370 0.0707 0.041 Uiso 1 1 calc R . . . .
C23 C 0.7161(3) 0.8854(2) 0.04762(13) 0.0394(5) Uani 1 1 d . . . . .
H23A H 0.8208 0.8595 0.0564 0.047 Uiso 1 1 calc R . . . .
H23B H 0.7067 0.9646 0.0160 0.047 Uiso 1 1 calc R . . . .
S1 S 0.10599(7) 0.77221(5) 0.14257(3) 0.03127(12) Uani 1 1 d . . . . .
F1 F 0.1944(2) 0.99238(16) 0.16986(10) 0.0651(5) Uani 1 1 d . . . . .
F2 F 0.0036(3) 0.8828(2) 0.25949(10) 0.0929(8) Uani 1 1 d . . . . .
F3 F -0.0589(2) 0.98235(17) 0.15372(14) 0.0815(6) Uani 1 1 d . . . . .
O5 O 0.2266(2) 0.70955(17) 0.18271(10) 0.0485(4) Uani 1 1 d . . . . .
O6 O -0.05534(19) 0.70597(15) 0.15897(10) 0.0398(4) Uani 1 1 d . . . . .
O7 O 0.1721(2) 0.82747(16) 0.06249(9) 0.0404(4) Uani 1 1 d . . . . .
C24 C 0.0574(4) 0.9152(3) 0.18360(16) 0.0519(7) 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
Ni1 P1 2.1798(5) . ?
Ni1 P2 2.1777(5) . ?
Ni1 N1 1.8726(18) . ?
Ni1 C1 1.877(2) . ?
P1 O1 1.6481(14) . ?
P1 C9 1.824(2) . ?
P1 C12 1.820(2) . ?
P2 O2 1.6438(15) . ?
P2 C15 1.826(2) . ?
P2 C18 1.829(2) . ?
O1 C6 1.391(2) . ?
O2 C2 1.389(2) . ?
O3 C7 1.342(2) . ?
O3 C8 1.441(2) . ?
O4 C7 1.206(3) . ?
N1 C21 1.147(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(3) . ?
C4 C5 1.397(3) . ?
C4 C7 1.489(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9800 . ?
C9 C10 1.531(3) . ?
C9 C11 1.533(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.526(3) . ?
C12 C14 1.529(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.529(3) . ?
C15 C17 1.523(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9800 . ?
C18 C19 1.528(3) . ?
C18 C20 1.532(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.431(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.319(3) . ?
C23 H23A 0.9300 . ?
C23 H23B 0.9300 . ?
S1 O5 1.4301(17) . ?
S1 O6 1.4386(16) . ?
S1 O7 1.4393(16) . ?
S1 C24 1.830(3) . ?
F1 C24 1.337(3) . ?
F2 C24 1.327(3) . ?
F3 C24 1.326(4) . ?

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
P2 Ni1 P1 164.10(2) . . ?
N1 Ni1 P1 96.31(5) . . ?
N1 Ni1 P2 99.48(5) . . ?
N1 Ni1 C1 176.62(8) . . ?
C1 Ni1 P1 82.27(6) . . ?
C1 Ni1 P2 81.86(6) . . ?
O1 P1 Ni1 105.69(5) . . ?
O1 P1 C9 102.68(9) . . ?
O1 P1 C12 101.36(9) . . ?
C9 P1 Ni1 119.03(7) . . ?
C12 P1 Ni1 117.65(7) . . ?
C12 P1 C9 107.72(9) . . ?
O2 P2 Ni1 106.19(5) . . ?
O2 P2 C15 102.39(9) . . ?
O2 P2 C18 102.88(9) . . ?
C15 P2 Ni1 118.99(7) . . ?
C15 P2 C18 108.19(10) . . ?
C18 P2 Ni1 115.98(7) . . ?
C6 O1 P1 112.12(12) . . ?
C2 O2 P2 111.92(12) . . ?
C7 O3 C8 115.91(17) . . ?
C21 N1 Ni1 171.06(17) . . ?
C2 C1 Ni1 122.46(15) . . ?
C6 C1 Ni1 122.17(15) . . ?
C6 C1 C2 115.36(18) . . ?
O2 C2 C1 117.52(18) . . ?
C3 C2 O2 118.77(17) . . ?
C3 C2 C1 123.70(18) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.29(18) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C7 118.73(18) . . ?
C5 C4 C3 120.65(19) . . ?
C5 C4 C7 120.60(18) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.56(18) . . ?
C6 C5 H5 120.7 . . ?
O1 C6 C1 117.73(17) . . ?
C5 C6 O1 118.87(17) . . ?
C5 C6 C1 123.40(18) . . ?
O3 C7 C4 111.37(17) . . ?
O4 C7 O3 123.96(19) . . ?
O4 C7 C4 124.66(19) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P1 C9 H9 107.8 . . ?
C10 C9 P1 108.75(15) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C11 111.36(18) . . ?
C11 C9 P1 113.17(14) . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12 107.4 . . ?
C13 C12 P1 110.16(15) . . ?
C13 C12 H12 107.4 . . ?
C13 C12 C14 111.82(18) . . ?
C14 C12 P1 112.48(15) . . ?
C14 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P2 C15 H15 108.4 . . ?
C16 C15 P2 109.71(15) . . ?
C16 C15 H15 108.4 . . ?
C17 C15 P2 109.51(14) . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 112.26(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18 107.9 . . ?
C19 C18 P2 113.66(15) . . ?
C19 C18 H18 107.9 . . ?
C19 C18 C20 111.27(18) . . ?
C20 C18 P2 108.11(15) . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 178.5(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(2) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
O5 S1 O6 115.74(10) . . ?
O5 S1 O7 114.81(10) . . ?
O5 S1 C24 103.71(13) . . ?
O6 S1 O7 114.81(10) . . ?
O6 S1 C24 103.05(11) . . ?
O7 S1 C24 102.14(11) . . ?
F1 C24 S1 111.06(19) . . ?
F2 C24 S1 110.8(2) . . ?
F2 C24 F1 106.9(2) . . ?
F3 C24 S1 111.09(18) . . ?
F3 C24 F1 107.8(2) . . ?
F3 C24 F2 109.0(3) . . ?

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
Ni1 P1 O1 C6 1.47(14) . . . . ?
Ni1 P1 C9 C10 59.28(16) . . . . ?
Ni1 P1 C9 C11 -176.42(13) . . . . ?
Ni1 P1 C12 C13 -49.99(17) . . . . ?
Ni1 P1 C12 C14 75.49(16) . . . . ?
Ni1 P2 O2 C2 -2.22(14) . . . . ?
Ni1 P2 C15 C16 -56.15(18) . . . . ?
Ni1 P2 C15 C17 67.48(16) . . . . ?
Ni1 P2 C18 C19 -176.22(13) . . . . ?
Ni1 P2 C18 C20 59.72(16) . . . . ?
Ni1 C1 C2 O2 -1.8(3) . . . . ?
Ni1 C1 C2 C3 176.91(16) . . . . ?
Ni1 C1 C6 O1 1.5(3) . . . . ?
Ni1 C1 C6 C5 -177.61(16) . . . . ?
P1 Ni1 C1 C2 -178.82(18) . . . . ?
P1 Ni1 C1 C6 -0.36(16) . . . . ?
P1 O1 C6 C1 -1.9(2) . . . . ?
P1 O1 C6 C5 177.23(15) . . . . ?
P2 Ni1 C1 C2 0.19(17) . . . . ?
P2 Ni1 C1 C6 178.65(18) . . . . ?
P2 O2 C2 C1 2.6(2) . . . . ?
P2 O2 C2 C3 -176.14(15) . . . . ?
O1 P1 C9 C10 -56.95(15) . . . . ?
O1 P1 C9 C11 67.35(16) . . . . ?
O1 P1 C12 C13 64.64(16) . . . . ?
O1 P1 C12 C14 -169.88(15) . . . . ?
O2 P2 C15 C16 60.47(17) . . . . ?
O2 P2 C15 C17 -175.90(14) . . . . ?
O2 P2 C18 C19 68.34(16) . . . . ?
O2 P2 C18 C20 -55.72(15) . . . . ?
O2 C2 C3 C4 179.19(18) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 O1 -179.97(17) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C3 C4 C5 1.3(3) . . . . ?
C2 C3 C4 C7 -176.92(19) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C3 C4 C7 O3 169.48(18) . . . . ?
C3 C4 C7 O4 -9.5(3) . . . . ?
C4 C5 C6 O1 -178.27(18) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C5 C4 C7 O3 -8.8(3) . . . . ?
C5 C4 C7 O4 172.2(2) . . . . ?
C6 C1 C2 O2 179.69(16) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C7 C4 C5 C6 176.24(18) . . . . ?
C8 O3 C7 O4 0.1(3) . . . . ?
C8 O3 C7 C4 -178.87(17) . . . . ?
C9 P1 O1 C6 126.91(14) . . . . ?
C9 P1 C12 C13 172.06(14) . . . . ?
C9 P1 C12 C14 -62.47(17) . . . . ?
C12 P1 O1 C6 -121.77(14) . . . . ?
C12 P1 C9 C10 -163.45(14) . . . . ?
C12 P1 C9 C11 -39.14(18) . . . . ?
C15 P2 O2 C2 -127.71(14) . . . . ?
C15 P2 C18 C19 -39.53(18) . . . . ?
C15 P2 C18 C20 -163.59(14) . . . . ?
C18 P2 O2 C2 120.08(14) . . . . ?
C18 P2 C15 C16 168.68(16) . . . . ?
C18 P2 C15 C17 -67.69(17) . . . . ?
O5 S1 C24 F1 62.1(2) . . . . ?
O5 S1 C24 F2 -56.5(2) . . . . ?
O5 S1 C24 F3 -177.83(18) . . . . ?
O6 S1 C24 F1 -176.84(19) . . . . ?
O6 S1 C24 F2 64.6(2) . . . . ?
O6 S1 C24 F3 -56.8(2) . . . . ?
O7 S1 C24 F1 -57.5(2) . . . . ?
O7 S1 C24 F2 -176.1(2) . . . . ?
O7 S1 C24 F3 62.6(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method THF
####################################################################### 
# 
# 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_sela10
_database_code_depnum_ccdc_archive 'CCDC 1476252'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_audit_creation_date             2014-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H40 N Ni O4 P2, C F3 O3 S'
_chemical_formula_sum            'C30 H40 F3 N Ni O7 P2 S'
_chemical_formula_weight         736.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   7.88780(8)
_cell_length_b                   10.89270(11)
_cell_length_c                   40.6954(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.8910(5)
_cell_angle_gamma                90
_cell_volume                     3494.62(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9717
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.499
_cell_measurement_theta_min      4.202
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0459 before and 0.0365 after correction.
The Ratio of minimum to maximum transmission is 0.9033.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            92637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.668
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6708
_reflns_number_total             6824
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
SAINT (2013) V8.34A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+2.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.02942(3) 0.86356(2) 0.10984(2) 0.01826(8) Uani 1 1 d . . . . .
P1 P -0.06741(5) 0.96791(4) 0.06754(2) 0.01761(9) Uani 1 1 d . . . . .
P2 P 0.15221(5) 0.72758(4) 0.14174(2) 0.01925(9) Uani 1 1 d . . . . .
O1 O -0.01839(14) 0.88599(10) 0.03499(3) 0.0205(2) Uani 1 1 d . . . . .
O2 O 0.22451(15) 0.62096(10) 0.11723(3) 0.0244(2) Uani 1 1 d . . . . .
O3 O 0.31521(19) 0.40445(12) 0.00772(3) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.22722(15) 0.54988(11) -0.02815(3) 0.0254(2) Uani 1 1 d . . . . .
N1 N -0.02917(17) 0.97565(13) 0.14227(3) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.0984(2) 0.75520(14) 0.07698(4) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.1857(2) 0.64611(15) 0.08435(4) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.2353(2) 0.56382(15) 0.06067(4) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.2926 0.4921 0.0665 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1971(2) 0.59129(15) 0.02778(4) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.1108(2) 0.69859(15) 0.01897(4) 0.0200(3) Uani 1 1 d . . . . .
H5 H 0.0849 0.7164 -0.0030 0.024 Uiso 1 1 calc R . . . .
C6 C 0.06449(19) 0.77793(14) 0.04357(4) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.2535(2) 0.50369(15) 0.00206(4) 0.0236(3) Uani 1 1 d . . . . .
C8 C 0.2772(2) 0.47241(17) -0.05493(4) 0.0295(4) Uani 1 1 d . . . . .
H8A H 0.2740 0.5189 -0.0750 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.2005 0.4042 -0.0571 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.3902 0.4426 -0.0506 0.044 Uiso 1 1 calc GR . . . .
C9 C -0.0492(2) 1.05216(16) 0.16084(4) 0.0225(3) Uani 1 1 d . . . . .
C10 C -0.0740(2) 1.14818(16) 0.18413(4) 0.0249(3) Uani 1 1 d . . . . .
H10 H -0.1831 1.1697 0.1900 0.030 Uiso 1 1 calc R . . . .
C11 C 0.0596(2) 1.20688(16) 0.19746(4) 0.0253(3) Uani 1 1 d . . . . .
H11 H 0.1665 1.1808 0.1915 0.030 Uiso 1 1 calc R . . . .
C12 C 0.0521(3) 1.30912(16) 0.22078(4) 0.0288(4) Uani 1 1 d . . . . .
C13 C 0.2056(3) 1.36242(18) 0.23142(5) 0.0359(4) Uani 1 1 d . . . . .
H13 H 0.3074 1.3328 0.2237 0.043 Uiso 1 1 calc R . . . .
C14 C 0.2061(3) 1.4596(2) 0.25351(5) 0.0459(6) Uani 1 1 d . . . . .
H14 H 0.3082 1.4951 0.2605 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0558(4) 1.5032(2) 0.26503(5) 0.0507(6) Uani 1 1 d . . . . .
H15 H 0.0567 1.5677 0.2800 0.061 Uiso 1 1 calc R . . . .
C16 C -0.0965(4) 1.4517(2) 0.25450(5) 0.0483(6) Uani 1 1 d . . . . .
H16 H -0.1976 1.4822 0.2624 0.058 Uiso 1 1 calc R . . . .
C17 C -0.1001(3) 1.35458(18) 0.23220(5) 0.0367(4) Uani 1 1 d . . . . .
H17 H -0.2029 1.3205 0.2250 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3408(2) 0.78019(16) 0.16490(4) 0.0233(3) Uani 1 1 d . . . . .
H18 H 0.3073 0.8511 0.1780 0.028 Uiso 1 1 calc R . . . .
C19 C 0.0233(2) 0.63930(16) 0.16970(4) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.0961 0.5778 0.1806 0.031 Uiso 1 1 calc R . . . .
C20 C 0.0352(2) 1.11346(15) 0.05884(4) 0.0208(3) Uani 1 1 d . . . . .
H20 H -0.0018 1.1384 0.0366 0.025 Uiso 1 1 calc R . . . .
C21 C -0.2960(2) 0.98875(15) 0.06111(4) 0.0207(3) Uani 1 1 d . . . . .
H21 H -0.3401 1.0280 0.0807 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4708(2) 0.82528(18) 0.14054(5) 0.0316(4) Uani 1 1 d . . . . .
H22A H 0.5106 0.7570 0.1280 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.5647 0.8626 0.1524 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.4186 0.8845 0.1260 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.4174(2) 0.68461(18) 0.18867(4) 0.0298(4) Uani 1 1 d . . . . .
H23A H 0.3367 0.6648 0.2050 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.5183 0.7173 0.1992 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.4452 0.6118 0.1767 0.045 Uiso 1 1 calc GR . . . .
C24 C -0.1183(3) 0.5721(2) 0.15044(5) 0.0388(5) Uani 1 1 d . . . . .
H24A H -0.1908 0.6309 0.1394 0.058 Uiso 1 1 calc GR . . . .
H24B H -0.1836 0.5243 0.1653 0.058 Uiso 1 1 calc GR . . . .
H24C H -0.0696 0.5188 0.1345 0.058 Uiso 1 1 calc GR . . . .
C25 C -0.0471(2) 0.72402(19) 0.19610(5) 0.0339(4) Uani 1 1 d . . . . .
H25A H 0.0452 0.7634 0.2079 0.051 Uiso 1 1 calc GR . . . .
H25B H -0.1118 0.6765 0.2111 0.051 Uiso 1 1 calc GR . . . .
H25C H -0.1187 0.7852 0.1858 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.2278(2) 1.09639(17) 0.05892(5) 0.0286(4) Uani 1 1 d . . . . .
H26A H 0.2694 1.0803 0.0809 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.2797 1.1697 0.0509 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2549 1.0285 0.0450 0.043 Uiso 1 1 calc GR . . . .
C27 C -0.0167(2) 1.21553(16) 0.08246(5) 0.0283(4) Uani 1 1 d . . . . .
H27A H -0.1381 1.2183 0.0833 0.042 Uiso 1 1 calc GR . . . .
H27B H 0.0245 1.2930 0.0748 0.042 Uiso 1 1 calc GR . . . .
H27C H 0.0310 1.1991 0.1040 0.042 Uiso 1 1 calc GR . . . .
C28 C -0.3785(2) 0.86169(16) 0.05739(5) 0.0280(4) Uani 1 1 d . . . . .
H28A H -0.3438 0.8245 0.0373 0.042 Uiso 1 1 calc GR . . . .
H28B H -0.4996 0.8702 0.0569 0.042 Uiso 1 1 calc GR . . . .
H28C H -0.3435 0.8109 0.0757 0.042 Uiso 1 1 calc GR . . . .
C29 C -0.3388(2) 1.07112(17) 0.03140(4) 0.0258(3) Uani 1 1 d . . . . .
H29A H -0.3033 1.1537 0.0362 0.039 Uiso 1 1 calc GR . . . .
H29B H -0.4590 1.0698 0.0268 0.039 Uiso 1 1 calc GR . . . .
H29C H -0.2809 1.0415 0.0126 0.039 Uiso 1 1 calc GR . . . .
S1 S 0.48794(5) 0.18936(4) 0.15054(2) 0.02348(10) Uani 1 1 d . . . . .
F1 F 0.3850(2) 0.32255(12) 0.10040(3) 0.0557(4) Uani 1 1 d . . . . .
F2 F 0.28470(16) 0.37862(11) 0.14678(4) 0.0538(4) Uani 1 1 d . . . . .
F3 F 0.54234(16) 0.42050(11) 0.13523(3) 0.0434(3) Uani 1 1 d . . . . .
O5 O 0.62941(16) 0.15173(14) 0.13166(3) 0.0341(3) Uani 1 1 d . . . . .
O6 O 0.33808(16) 0.11460(11) 0.14680(3) 0.0316(3) Uani 1 1 d . . . . .
O7 O 0.53068(16) 0.22496(12) 0.18409(3) 0.0306(3) Uani 1 1 d . . . . .
C30 C 0.4208(3) 0.33592(18) 0.13225(5) 0.0345(4) 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
Ni1 P1 2.1801(4) . ?
Ni1 P2 2.1758(5) . ?
Ni1 N1 1.8671(14) . ?
Ni1 C1 1.8778(16) . ?
P1 O1 1.6535(11) . ?
P1 C20 1.8201(16) . ?
P1 C21 1.8275(16) . ?
P2 O2 1.6451(12) . ?
P2 C18 1.8267(17) . ?
P2 C19 1.8249(17) . ?
O1 C6 1.3856(18) . ?
O2 C2 1.3900(19) . ?
O3 C7 1.204(2) . ?
O4 C7 1.338(2) . ?
O4 C8 1.4435(19) . ?
N1 C9 1.140(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(2) . ?
C4 C5 1.394(2) . ?
C4 C7 1.495(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.429(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.333(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.466(2) . ?
C12 C13 1.398(3) . ?
C12 C17 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C22 1.530(2) . ?
C18 C23 1.532(2) . ?
C19 H19 0.9800 . ?
C19 C24 1.530(3) . ?
C19 C25 1.534(3) . ?
C20 H20 0.9800 . ?
C20 C26 1.530(2) . ?
C20 C27 1.534(2) . ?
C21 H21 0.9800 . ?
C21 C28 1.535(2) . ?
C21 C29 1.534(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
S1 O5 1.4352(13) . ?
S1 O6 1.4394(13) . ?
S1 O7 1.4483(13) . ?
S1 C30 1.832(2) . ?
F1 C30 1.325(2) . ?
F2 C30 1.327(3) . ?
F3 C30 1.332(2) . ?

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
P2 Ni1 P1 164.49(2) . . ?
N1 Ni1 P1 97.40(4) . . ?
N1 Ni1 P2 98.00(4) . . ?
N1 Ni1 C1 177.14(7) . . ?
C1 Ni1 P1 82.39(5) . . ?
C1 Ni1 P2 82.14(5) . . ?
O1 P1 Ni1 105.44(4) . . ?
O1 P1 C20 101.36(7) . . ?
O1 P1 C21 102.00(7) . . ?
C20 P1 Ni1 117.48(5) . . ?
C20 P1 C21 107.86(7) . . ?
C21 P1 Ni1 119.75(5) . . ?
O2 P2 Ni1 105.98(4) . . ?
O2 P2 C18 103.98(7) . . ?
O2 P2 C19 102.56(7) . . ?
C18 P2 Ni1 115.67(6) . . ?
C19 P2 Ni1 118.97(6) . . ?
C19 P2 C18 107.74(8) . . ?
C6 O1 P1 112.17(9) . . ?
C2 O2 P2 112.01(10) . . ?
C7 O4 C8 115.84(13) . . ?
C9 N1 Ni1 171.90(14) . . ?
C2 C1 Ni1 122.19(12) . . ?
C6 C1 Ni1 122.02(12) . . ?
C6 C1 C2 115.79(14) . . ?
O2 C2 C1 117.67(14) . . ?
C3 C2 O2 119.01(14) . . ?
C3 C2 C1 123.32(15) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.22(14) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C7 118.37(14) . . ?
C5 C4 C3 121.00(15) . . ?
C5 C4 C7 120.63(14) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.48(14) . . ?
C6 C5 H5 120.8 . . ?
O1 C6 C1 117.96(14) . . ?
C5 C6 O1 118.86(14) . . ?
C5 C6 C1 123.18(14) . . ?
O3 C7 O4 124.25(15) . . ?
O3 C7 C4 124.51(15) . . ?
O4 C7 C4 111.25(14) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 179.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.84(16) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 117.3 . . ?
C10 C11 C12 125.44(17) . . ?
C12 C11 H11 117.3 . . ?
C13 C12 C11 117.56(18) . . ?
C17 C12 C11 122.68(18) . . ?
C17 C12 C13 119.75(18) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.35(19) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.2(2) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
P2 C18 H18 107.4 . . ?
C22 C18 P2 108.54(12) . . ?
C22 C18 H18 107.4 . . ?
C22 C18 C23 111.61(14) . . ?
C23 C18 P2 114.21(12) . . ?
C23 C18 H18 107.4 . . ?
P2 C19 H19 108.2 . . ?
C24 C19 P2 110.20(13) . . ?
C24 C19 H19 108.2 . . ?
C24 C19 C25 111.85(16) . . ?
C25 C19 P2 109.97(12) . . ?
C25 C19 H19 108.2 . . ?
P1 C20 H20 107.5 . . ?
C26 C20 P1 109.95(11) . . ?
C26 C20 H20 107.5 . . ?
C26 C20 C27 111.83(14) . . ?
C27 C20 P1 112.33(11) . . ?
C27 C20 H20 107.5 . . ?
P1 C21 H21 108.2 . . ?
C28 C21 P1 108.36(11) . . ?
C28 C21 H21 108.2 . . ?
C29 C21 P1 112.08(11) . . ?
C29 C21 H21 108.2 . . ?
C29 C21 C28 111.61(14) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 S1 O6 115.61(8) . . ?
O5 S1 O7 114.84(8) . . ?
O5 S1 C30 104.53(9) . . ?
O6 S1 O7 114.58(8) . . ?
O6 S1 C30 102.97(8) . . ?
O7 S1 C30 101.82(9) . . ?
F1 C30 S1 110.54(14) . . ?
F1 C30 F2 108.99(17) . . ?
F1 C30 F3 107.12(16) . . ?
F2 C30 S1 110.59(13) . . ?
F2 C30 F3 107.90(17) . . ?
F3 C30 S1 111.57(13) . . ?

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
Ni1 P1 O1 C6 0.90(11) . . . . ?
Ni1 P1 C20 C26 49.23(13) . . . . ?
Ni1 P1 C20 C27 -76.00(12) . . . . ?
Ni1 P1 C21 C28 -59.97(12) . . . . ?
Ni1 P1 C21 C29 176.43(10) . . . . ?
Ni1 P2 O2 C2 -0.91(12) . . . . ?
Ni1 P2 C18 C22 -58.38(13) . . . . ?
Ni1 P2 C18 C23 176.40(10) . . . . ?
Ni1 P2 C19 C24 56.75(15) . . . . ?
Ni1 P2 C19 C25 -67.00(13) . . . . ?
Ni1 C1 C2 O2 -1.6(2) . . . . ?
Ni1 C1 C2 C3 178.85(13) . . . . ?
Ni1 C1 C6 O1 1.9(2) . . . . ?
Ni1 C1 C6 C5 -178.64(12) . . . . ?
P1 Ni1 C1 C2 179.60(14) . . . . ?
P1 Ni1 C1 C6 -0.97(13) . . . . ?
P1 O1 C6 C1 -1.72(18) . . . . ?
P1 O1 C6 C5 178.80(12) . . . . ?
P2 Ni1 C1 C2 0.73(13) . . . . ?
P2 Ni1 C1 C6 -179.84(14) . . . . ?
P2 O2 C2 C1 1.54(18) . . . . ?
P2 O2 C2 C3 -178.87(12) . . . . ?
O1 P1 C20 C26 -65.01(12) . . . . ?
O1 P1 C20 C27 169.76(11) . . . . ?
O1 P1 C21 C28 55.81(12) . . . . ?
O1 P1 C21 C29 -67.79(13) . . . . ?
O2 P2 C18 C22 57.37(13) . . . . ?
O2 P2 C18 C23 -67.85(13) . . . . ?
O2 P2 C19 C24 -59.72(14) . . . . ?
O2 P2 C19 C25 176.53(12) . . . . ?
O2 C2 C3 C4 -179.24(15) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C1 C6 O1 -178.64(13) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C4 C7 178.83(15) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C3 C4 C7 O3 7.8(3) . . . . ?
C3 C4 C7 O4 -172.01(14) . . . . ?
C4 C5 C6 O1 178.73(14) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C5 C4 C7 O3 -173.18(17) . . . . ?
C5 C4 C7 O4 7.0(2) . . . . ?
C6 C1 C2 O2 178.96(14) . . . . ?
C6 C1 C2 C3 -0.6(2) . . . . ?
C7 C4 C5 C6 -178.61(15) . . . . ?
C8 O4 C7 O3 0.3(2) . . . . ?
C8 O4 C7 C4 -179.91(14) . . . . ?
C9 C10 C11 C12 178.03(16) . . . . ?
C10 C11 C12 C13 -177.92(17) . . . . ?
C10 C11 C12 C17 1.5(3) . . . . ?
C11 C12 C13 C14 -179.99(17) . . . . ?
C11 C12 C17 C16 179.67(18) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C12 0.5(3) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
C18 P2 O2 C2 -123.30(11) . . . . ?
C18 P2 C19 C24 -169.06(13) . . . . ?
C18 P2 C19 C25 67.18(14) . . . . ?
C19 P2 O2 C2 124.54(11) . . . . ?
C19 P2 C18 C22 165.73(12) . . . . ?
C19 P2 C18 C23 40.51(14) . . . . ?
C20 P1 O1 C6 123.84(11) . . . . ?
C20 P1 C21 C28 162.08(11) . . . . ?
C20 P1 C21 C29 38.48(14) . . . . ?
C21 P1 O1 C6 -124.90(11) . . . . ?
C21 P1 C20 C26 -171.73(11) . . . . ?
C21 P1 C20 C27 63.05(13) . . . . ?
O5 S1 C30 F1 56.61(16) . . . . ?
O5 S1 C30 F2 177.41(13) . . . . ?
O5 S1 C30 F3 -62.48(16) . . . . ?
O6 S1 C30 F1 -64.58(16) . . . . ?
O6 S1 C30 F2 56.22(15) . . . . ?
O6 S1 C30 F3 176.33(14) . . . . ?
O7 S1 C30 F1 176.46(14) . . . . ?
O7 S1 C30 F2 -62.74(15) . . . . ?
O7 S1 C30 F3 57.37(16) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
####################################################################### 
# 
# 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_sela25
_database_code_depnum_ccdc_archive 'CCDC 1476253'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;

_vrf_RADNT01_I                   
;
RESPONSE: The Gallium source is missing from the IUcr CHECKCIF
database because of its relatively new usage
;

_audit_creation_date             2014-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 N Ni O3 P2, C9 H7 N, C F3 O3.03 S'
_chemical_formula_sum            'C38 H47 F3 N2 Ni O6.03 P2 S'
_chemical_formula_weight         838.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3410 3.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   9.2880(6)
_cell_length_b                   35.220(2)
_cell_length_c                   12.8458(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.689(4)
_cell_angle_gamma                90
_cell_volume                     4099.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9019
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.723
_cell_measurement_theta_min      3.257
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.7161.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1753
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.730
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8703
_reflns_number_total             9424
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+5.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O4B)=1-FVAR(1)
 Sof(O4A)=FVAR(1)
 Sof(O5B)=1-FVAR(2)
 Sof(O5A)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(O6B)=Sof(O6A)=1-FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C17(H17)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.41674(3) 0.38040(2) 0.69685(2) 0.01551(9) Uani 1 1 d . . . . .
P1 P 0.45488(6) 0.44013(2) 0.73468(4) 0.01518(11) Uani 1 1 d . . . . .
P2 P 0.37213(6) 0.32664(2) 0.61275(4) 0.01744(12) Uani 1 1 d . . . . .
O1 O 0.43745(18) 0.46232(4) 0.61971(12) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.36040(19) 0.33610(4) 0.48591(12) 0.0220(3) Uani 1 1 d . . . . .
O3 O 0.39979(19) 0.43963(5) 0.25144(12) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.4266(2) 0.36172(6) 0.83401(16) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.4025(2) 0.39855(6) 0.55725(17) 0.0169(4) Uani 1 1 d . . . . .
C6 C 0.4170(2) 0.43707(6) 0.53452(17) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.4149(2) 0.45082(6) 0.43302(17) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.4250 0.4766 0.4210 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3970(2) 0.42469(6) 0.34941(17) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.3768(3) 0.38611(6) 0.36555(18) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.3618 0.3689 0.3092 0.023 Uiso 1 1 calc R . . . .
C2 C 0.3802(2) 0.37441(6) 0.46914(18) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.4087(3) 0.41312(7) 0.16858(18) 0.0249(5) Uani 1 1 d . . . . .
H7A H 0.4189 0.4267 0.1058 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.3205 0.3980 0.1526 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.4926 0.3969 0.1918 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.3209(2) 0.46300(6) 0.79843(18) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.3274 0.4506 0.8676 0.024 Uiso 1 1 calc R . . . .
C9 C 0.1660(3) 0.45567(8) 0.7313(2) 0.0335(6) Uani 1 1 d . . . . .
H9A H 0.1557 0.4677 0.6630 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.0942 0.4659 0.7671 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.1507 0.4288 0.7216 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.3480(3) 0.50531(7) 0.8193(2) 0.0266(5) Uani 1 1 d . . . . .
H10A H 0.4401 0.5088 0.8696 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.2694 0.5158 0.8479 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.3515 0.5179 0.7537 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.6366(2) 0.45545(7) 0.80691(19) 0.0210(4) Uani 1 1 d . . . . .
H11 H 0.6357 0.4832 0.8125 0.025 Uiso 1 1 calc R . . . .
C12 C 0.6711(3) 0.43905(8) 0.9199(2) 0.0308(6) Uani 1 1 d . . . . .
H12A H 0.5938 0.4458 0.9553 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.7632 0.4491 0.9590 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.6778 0.4119 0.9163 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.7532(3) 0.44441(9) 0.7454(2) 0.0350(6) Uani 1 1 d . . . . .
H13A H 0.7531 0.4173 0.7364 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.8486 0.4525 0.7843 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.7313 0.4564 0.6766 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.1935(3) 0.30482(7) 0.61165(19) 0.0223(5) Uani 1 1 d . . . . .
H14 H 0.1973 0.2937 0.6821 0.027 Uiso 1 1 calc R . . . .
C15 C 0.0749(3) 0.33583(8) 0.5925(2) 0.0328(6) Uani 1 1 d . . . . .
H15A H 0.0999 0.3550 0.6467 0.049 Uiso 1 1 calc GR . . . .
H15B H -0.0189 0.3249 0.5951 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.0695 0.3471 0.5237 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.1557(3) 0.27317(7) 0.5279(2) 0.0308(6) Uani 1 1 d . . . . .
H16A H 0.1479 0.2837 0.4580 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.0636 0.2617 0.5323 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.2322 0.2543 0.5410 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.5140(3) 0.29009(7) 0.63605(19) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.4857 0.2705 0.5812 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6602(3) 0.30776(8) 0.6228(2) 0.0318(6) Uani 1 1 d . . . . .
H18A H 0.6475 0.3184 0.5526 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.7352 0.2885 0.6324 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.6892 0.3274 0.6751 0.048 Uiso 1 1 calc GR . . . .
C19 C 0.5303(3) 0.27118(8) 0.7453(2) 0.0336(6) Uani 1 1 d . . . . .
H19A H 0.5704 0.2891 0.8003 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.5953 0.2498 0.7500 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.4353 0.2628 0.7541 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4287(3) 0.34819(7) 0.9157(2) 0.0316(6) Uani 1 1 d . . . . .
C21 C 0.4259(3) 0.33007(8) 1.0157(2) 0.0331(6) Uani 1 1 d . . . . .
H21 H 0.3367 0.3237 1.0329 0.040 Uiso 1 1 calc R . . . .
C22 C 0.5520(3) 0.32267(8) 1.0824(2) 0.0335(6) Uani 1 1 d . . . . .
H22 H 0.6385 0.3305 1.0636 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5649(3) 0.30260(7) 1.1854(2) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.4462(3) 0.28695(8) 1.2214(2) 0.0341(6) Uani 1 1 d . . . . .
H24 H 0.3507 0.2901 1.1813 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4699(3) 0.26667(8) 1.3169(2) 0.0328(6) Uani 1 1 d . . . . .
H25 H 0.3906 0.2560 1.3399 0.039 Uiso 1 1 calc R . . . .
C26 C 0.6119(3) 0.26246(7) 1.37716(19) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.6287 0.2487 1.4404 0.032 Uiso 1 1 calc R . . . .
C27 C 0.7288(3) 0.27886(8) 1.3430(2) 0.0290(5) Uani 1 1 d . . . . .
H27 H 0.8239 0.2767 1.3846 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7051(3) 0.29851(8) 1.2473(2) 0.0319(6) Uani 1 1 d . . . . .
H28 H 0.7848 0.3090 1.2246 0.038 Uiso 1 1 calc R . . . .
N2 N 0.1666(3) 0.47300(7) 0.01526(19) 0.0352(5) Uani 1 1 d . . . . .
C30 C 0.1054(3) 0.45863(7) 0.07317(19) 0.0258(5) Uani 1 1 d . . . . .
C31 C 0.0265(3) 0.44004(7) 0.14239(19) 0.0240(5) Uani 1 1 d . . . . .
H31 H -0.0384 0.4205 0.1154 0.029 Uiso 1 1 calc R . . . .
C32 C 0.0434(3) 0.44991(7) 0.24507(19) 0.0230(5) Uani 1 1 d . . . . .
H32 H 0.1130 0.4686 0.2708 0.028 Uiso 1 1 calc R . . . .
C33 C -0.0381(3) 0.43395(7) 0.32064(19) 0.0219(5) Uani 1 1 d . . . . .
C34 C -0.1364(3) 0.40368(7) 0.2949(2) 0.0266(5) Uani 1 1 d . . . . .
H34 H -0.1464 0.3915 0.2295 0.032 Uiso 1 1 calc R . . . .
C35 C -0.2195(3) 0.39170(8) 0.3665(2) 0.0284(5) Uani 1 1 d . . . . .
H35 H -0.2848 0.3715 0.3486 0.034 Uiso 1 1 calc R . . . .
C36 C -0.2060(3) 0.40949(8) 0.4645(2) 0.0292(5) Uani 1 1 d . . . . .
H36 H -0.2633 0.4017 0.5116 0.035 Uiso 1 1 calc R . . . .
C37 C -0.1060(3) 0.43899(9) 0.4913(2) 0.0351(6) Uani 1 1 d . . . . .
H37 H -0.0952 0.4509 0.5572 0.042 Uiso 1 1 calc R . . . .
C38 C -0.0220(3) 0.45087(8) 0.4207(2) 0.0303(5) Uani 1 1 d . . . . .
H38 H 0.0461 0.4704 0.4402 0.036 Uiso 1 1 calc R . . . .
S1 S -0.02647(8) 0.32938(2) 1.02978(6) 0.03646(17) Uani 1 1 d . . . . .
C29 C 0.0052(3) 0.35048(8) 0.9077(2) 0.0310(6) Uani 1 1 d . . . . .
F1A F 0.098(3) 0.3293(6) 0.868(2) 0.074(6) Uani 0.46(5) 1 d . . P A -2
F2A F -0.120(2) 0.3488(10) 0.8348(15) 0.080(5) Uani 0.46(5) 1 d . . P A -2
F3A F 0.042(3) 0.3862(4) 0.9114(13) 0.053(3) Uani 0.46(5) 1 d . . P A -2
O4B O -0.1327(14) 0.2968(5) 0.9711(17) 0.037(4) Uani 0.38(6) 1 d . . P B -2
O5B O 0.1075(7) 0.3136(5) 1.0795(8) 0.052(4) Uani 0.50(3) 1 d . . P B -2
O6B O -0.106(2) 0.3558(5) 1.0732(13) 0.049(4) Uani 0.516(4) 1 d . . P B -2
F1 F 0.0853(14) 0.3293(3) 0.8567(13) 0.036(2) Uani 0.54(5) 1 d . . P A -1
F2 F -0.1178(18) 0.3605(5) 0.8418(14) 0.066(4) Uani 0.54(5) 1 d . . P A -1
F3 F 0.092(2) 0.3812(5) 0.9366(18) 0.053(3) Uani 0.54(5) 1 d . . P A -1
O4A O -0.076(4) 0.29447(19) 1.011(3) 0.076(7) Uani 0.62(6) 1 d . . P B -1
O5A O 0.1265(7) 0.3382(6) 1.1023(5) 0.052(4) Uani 0.50(3) 1 d . . P B -1
O6A O -0.1259(19) 0.3564(4) 1.0628(14) 0.036(3) Uani 0.516(4) 1 d . . P B -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1709(6) . ?
Ni1 P2 2.1740(6) . ?
Ni1 N1 1.864(2) . ?
Ni1 C1 1.881(2) . ?
P1 O1 1.6472(16) . ?
P1 C8 1.821(2) . ?
P1 C11 1.820(2) . ?
P2 O2 1.6430(16) . ?
P2 C14 1.826(2) . ?
P2 C17 1.820(2) . ?
O1 C6 1.390(3) . ?
O2 C2 1.385(3) . ?
O3 C4 1.370(2) . ?
O3 C7 1.432(3) . ?
N1 C20 1.149(3) . ?
C1 C6 1.401(3) . ?
C1 C2 1.394(3) . ?
C6 C5 1.387(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.396(3) . ?
C4 C3 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.528(3) . ?
C8 C10 1.525(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.529(3) . ?
C11 C13 1.524(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.532(3) . ?
C14 C16 1.535(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.536(3) . ?
C17 C19 1.531(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.439(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.316(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.482(4) . ?
C23 C24 1.399(4) . ?
C23 C28 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(4) . ?
C28 H28 0.9300 . ?
N2 C30 1.148(3) . ?
C30 C31 1.429(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.340(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.467(3) . ?
C33 C34 1.396(3) . ?
C33 C38 1.394(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(4) . ?
C38 H38 0.9300 . ?
S1 C29 1.816(3) . ?
S1 O4B 1.592(10) . ?
S1 O5B 1.385(6) . ?
S1 O6B 1.380(14) . ?
S1 O4A 1.315(19) . ?
S1 O5A 1.550(10) . ?
S1 O6A 1.452(14) . ?
C29 F1A 1.33(2) . ?
C29 F2A 1.324(17) . ?
C29 F3A 1.301(15) . ?
C29 F1 1.325(15) . ?
C29 F2 1.312(14) . ?
C29 F3 1.349(12) . ?

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
P1 Ni1 P2 163.57(2) . . ?
N1 Ni1 P1 99.13(6) . . ?
N1 Ni1 P2 97.29(6) . . ?
N1 Ni1 C1 178.59(9) . . ?
C1 Ni1 P1 81.83(7) . . ?
C1 Ni1 P2 81.74(7) . . ?
O1 P1 Ni1 106.26(6) . . ?
O1 P1 C8 104.54(10) . . ?
O1 P1 C11 102.36(10) . . ?
C8 P1 Ni1 115.80(8) . . ?
C11 P1 Ni1 119.26(8) . . ?
C11 P1 C8 106.78(11) . . ?
O2 P2 Ni1 106.27(6) . . ?
O2 P2 C14 102.45(10) . . ?
O2 P2 C17 101.21(10) . . ?
C14 P2 Ni1 116.37(8) . . ?
C17 P2 Ni1 118.84(8) . . ?
C17 P2 C14 109.12(11) . . ?
C6 O1 P1 111.82(13) . . ?
C2 O2 P2 111.69(14) . . ?
C4 O3 C7 116.65(18) . . ?
C20 N1 Ni1 175.8(2) . . ?
C6 C1 Ni1 122.56(16) . . ?
C2 C1 Ni1 122.25(16) . . ?
C2 C1 C6 115.17(19) . . ?
O1 C6 C1 117.28(18) . . ?
C5 C6 O1 119.20(19) . . ?
C5 C6 C1 123.5(2) . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.9(2) . . ?
C4 C5 H5 121.1 . . ?
O3 C4 C5 115.50(19) . . ?
O3 C4 C3 122.8(2) . . ?
C3 C4 C5 121.7(2) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 H3 121.4 . . ?
O2 C2 C1 117.96(19) . . ?
O2 C2 C3 117.57(19) . . ?
C3 C2 C1 124.5(2) . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.4 . . ?
C9 C8 P1 108.88(17) . . ?
C9 C8 H8 107.4 . . ?
C10 C8 P1 114.10(16) . . ?
C10 C8 H8 107.4 . . ?
C10 C8 C9 111.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 108.1 . . ?
C12 C11 P1 110.44(16) . . ?
C12 C11 H11 108.1 . . ?
C13 C11 P1 110.17(18) . . ?
C13 C11 H11 108.1 . . ?
C13 C11 C12 111.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P2 C14 H14 108.2 . . ?
C15 C14 P2 108.72(17) . . ?
C15 C14 H14 108.2 . . ?
C15 C14 C16 111.1(2) . . ?
C16 C14 P2 112.22(17) . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17 108.0 . . ?
C18 C17 P2 108.70(17) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 P2 112.37(17) . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 111.5(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 177.3(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 117.9 . . ?
C21 C22 C23 124.2(3) . . ?
C23 C22 H22 117.9 . . ?
C24 C23 C22 124.6(3) . . ?
C28 C23 C22 116.5(3) . . ?
C28 C23 C24 118.9(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C30 C31 178.1(3) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 117.1 . . ?
C31 C32 C33 125.9(2) . . ?
C33 C32 H32 117.1 . . ?
C34 C33 C32 122.8(2) . . ?
C38 C33 C32 118.6(2) . . ?
C38 C33 C34 118.5(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
O4B S1 C29 95.0(8) . . ?
O5B S1 C29 105.3(2) . . ?
O5B S1 O4B 109.2(12) . . ?
O6B S1 C29 106.0(7) . . ?
O6B S1 O4B 110.3(9) . . ?
O6B S1 O5B 126.2(11) . . ?
O4A S1 C29 110.1(10) . . ?
O4A S1 O5A 122(2) . . ?
O4A S1 O6A 116.6(13) . . ?
O5A S1 C29 97.8(3) . . ?
O6A S1 C29 102.6(6) . . ?
O6A S1 O5A 104.5(9) . . ?
F1A C29 S1 110.1(10) . . ?
F2A C29 S1 108.0(11) . . ?
F2A C29 F1A 104.4(13) . . ?
F3A C29 S1 117.0(7) . . ?
F3A C29 F1A 111.8(13) . . ?
F3A C29 F2A 104.5(9) . . ?
F1 C29 S1 114.3(6) . . ?
F1 C29 F3 102.9(8) . . ?
F2 C29 S1 112.6(9) . . ?
F2 C29 F1 109.6(10) . . ?
F2 C29 F3 110.1(10) . . ?
F3 C29 S1 106.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 O1 C6 -5.18(15) . . . . ?
Ni1 P1 C8 C9 -52.57(19) . . . . ?
Ni1 P1 C8 C10 -177.54(15) . . . . ?
Ni1 P1 C11 C12 -65.86(19) . . . . ?
Ni1 P1 C11 C13 58.2(2) . . . . ?
Ni1 P2 O2 C2 -0.57(16) . . . . ?
Ni1 P2 C14 C15 41.88(19) . . . . ?
Ni1 P2 C14 C16 165.15(14) . . . . ?
Ni1 P2 C17 C18 -50.39(19) . . . . ?
Ni1 P2 C17 C19 73.50(19) . . . . ?
Ni1 C1 C6 O1 -2.3(3) . . . . ?
Ni1 C1 C6 C5 176.41(17) . . . . ?
Ni1 C1 C2 O2 3.4(3) . . . . ?
Ni1 C1 C2 C3 -176.38(18) . . . . ?
P1 Ni1 C1 C6 -0.91(17) . . . . ?
P1 Ni1 C1 C2 177.56(19) . . . . ?
P1 O1 C6 C1 5.0(2) . . . . ?
P1 O1 C6 C5 -173.74(16) . . . . ?
P2 Ni1 C1 C6 178.66(19) . . . . ?
P2 Ni1 C1 C2 -2.87(18) . . . . ?
P2 O2 C2 C1 -1.5(3) . . . . ?
P2 O2 C2 C3 178.33(17) . . . . ?
O1 P1 C8 C9 63.97(18) . . . . ?
O1 P1 C8 C10 -61.00(19) . . . . ?
O1 P1 C11 C12 177.31(17) . . . . ?
O1 P1 C11 C13 -58.68(19) . . . . ?
O1 C6 C5 C4 178.82(19) . . . . ?
O2 P2 C14 C15 -73.57(18) . . . . ?
O2 P2 C14 C16 49.71(18) . . . . ?
O2 P2 C17 C18 65.40(18) . . . . ?
O2 P2 C17 C19 -170.70(18) . . . . ?
O3 C4 C3 C2 178.3(2) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C6 C1 C2 O2 -178.02(19) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C5 C4 O3 -178.23(19) . . . . ?
C6 C5 C4 C3 2.1(3) . . . . ?
C5 C4 C3 C2 -2.1(3) . . . . ?
C4 C3 C2 O2 -179.9(2) . . . . ?
C4 C3 C2 C1 -0.2(3) . . . . ?
C2 C1 C6 O1 179.12(19) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C7 O3 C4 C5 169.0(2) . . . . ?
C7 O3 C4 C3 -11.3(3) . . . . ?
C8 P1 O1 C6 -128.14(15) . . . . ?
C8 P1 C11 C12 67.76(19) . . . . ?
C8 P1 C11 C13 -168.23(18) . . . . ?
C11 P1 O1 C6 120.62(15) . . . . ?
C11 P1 C8 C9 171.98(17) . . . . ?
C11 P1 C8 C10 47.0(2) . . . . ?
C14 P2 O2 C2 121.99(16) . . . . ?
C14 P2 C17 C18 172.93(17) . . . . ?
C14 P2 C17 C19 -63.2(2) . . . . ?
C17 P2 O2 C2 -125.32(16) . . . . ?
C17 P2 C14 C15 179.75(17) . . . . ?
C17 P2 C14 C16 -57.0(2) . . . . ?
C20 C21 C22 C23 -177.1(2) . . . . ?
C21 C22 C23 C24 4.3(4) . . . . ?
C21 C22 C23 C28 -177.6(3) . . . . ?
C22 C23 C24 C25 176.4(3) . . . . ?
C22 C23 C28 C27 -177.5(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -1.9(4) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C28 C23 C24 C25 -1.7(4) . . . . ?
C30 C31 C32 C33 176.6(2) . . . . ?
C31 C32 C33 C34 5.5(4) . . . . ?
C31 C32 C33 C38 -171.4(2) . . . . ?
C32 C33 C34 C35 -174.8(2) . . . . ?
C32 C33 C38 C37 174.4(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C33 C38 C37 -2.6(4) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C33 1.2(4) . . . . ?
C38 C33 C34 C35 2.1(4) . . . . ?
O4B S1 C29 F1A -75.9(13) . . . . ?
O4B S1 C29 F2A 37.6(17) . . . . ?
O4B S1 C29 F3A 155.1(15) . . . . ?
O5B S1 C29 F1A 35.6(15) . . . . ?
O5B S1 C29 F2A 149.1(18) . . . . ?
O5B S1 C29 F3A -93.4(16) . . . . ?
O6B S1 C29 F1A 171.3(14) . . . . ?
O6B S1 C29 F2A -75.2(18) . . . . ?
O6B S1 C29 F3A 42.3(16) . . . . ?
O4A S1 C29 F1 -50.3(18) . . . . ?
O4A S1 C29 F2 75.6(19) . . . . ?
O4A S1 C29 F3 -163(2) . . . . ?
O5A S1 C29 F1 78.2(9) . . . . ?
O5A S1 C29 F2 -155.9(12) . . . . ?
O5A S1 C29 F3 -34.9(13) . . . . ?
O6A S1 C29 F1 -175.0(10) . . . . ?
O6A S1 C29 F2 -49.1(12) . . . . ?
O6A S1 C29 F3 71.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
