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

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

data_LIU3
_database_code_depnum_ccdc_archive 'CCDC 1511389'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H46 Ni O2 P2 S'
_chemical_formula_sum            'C29 H46 Ni O2 P2 S'
_chemical_formula_weight         579.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1532(14)
_cell_length_b                   19.273(2)
_cell_length_c                   15.5090(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.332(2)
_cell_angle_gamma                90
_cell_volume                     3126.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9629
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1240.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            18682
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         27.813
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7428
_reflns_number_gt                5416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.7503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7075
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7589(2) 0.35489(11) 0.56720(15) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.8606(2) 0.39727(13) 0.56932(17) 0.0463(6) Uani 1 1 d . . . . .
C3 C 0.9502(2) 0.30155(14) 0.5125(2) 0.0529(6) Uani 1 1 d . . . . .
C4 C 0.8468(2) 0.26144(11) 0.51145(17) 0.0425(5) Uani 1 1 d . . . . .
C5 C 0.9559(2) 0.36949(13) 0.54206(19) 0.0534(6) Uani 1 1 d . . . . .
C6 C 0.7474(2) 0.28614(10) 0.53865(15) 0.0356(5) Uani 1 1 d . . . . .
C7 C 0.8857(3) 0.04409(15) 0.5319(2) 0.0726(9) Uani 1 1 d . . . . .
H7A H 0.9405 0.0794 0.5225 0.109 Uiso 1 1 calc R U . . .
H7B H 0.8522 0.0164 0.4772 0.109 Uiso 1 1 calc R U . . .
H7C H 0.9337 0.0151 0.5824 0.109 Uiso 1 1 calc R U . . .
C8 C 0.7750(2) 0.07809(12) 0.55343(18) 0.0477(6) Uani 1 1 d . . . . .
C9 C 0.6731(3) 0.02339(13) 0.5472(2) 0.0706(9) Uani 1 1 d . . . . .
H9A H 0.7074 -0.0107 0.5946 0.106 Uiso 1 1 calc R U . . .
H9B H 0.6477 0.0012 0.4881 0.106 Uiso 1 1 calc R U . . .
H9C H 0.6002 0.0452 0.5550 0.106 Uiso 1 1 calc R U . . .
C10 C 0.6343(3) 0.13360(13) 0.35351(17) 0.0533(6) Uani 1 1 d . . . . .
C11 C 0.6037(5) 0.20416(18) 0.3052(2) 0.1049(14) Uani 1 1 d . . . . .
H11A H 0.5684 0.1973 0.2399 0.157 Uiso 1 1 calc R U . . .
H11B H 0.6807 0.2311 0.3200 0.157 Uiso 1 1 calc R U . . .
H11C H 0.5430 0.2283 0.3254 0.157 Uiso 1 1 calc R U . . .
C12 C 0.7260(4) 0.09396(19) 0.3167(2) 0.0845(10) Uani 1 1 d . . . . .
H12A H 0.7336 0.0468 0.3379 0.127 Uiso 1 1 calc R U . . .
H12B H 0.8086 0.1157 0.3385 0.127 Uiso 1 1 calc R U . . .
H12C H 0.6933 0.0946 0.2507 0.127 Uiso 1 1 calc R U . . .
C13 C 0.5116(4) 0.0911(3) 0.3315(3) 0.0798(11) Uani 1 1 d . . . . .
C14 C 0.5747(3) 0.32457(13) 0.71960(16) 0.0509(6) Uani 1 1 d . . . . .
C15 C 0.6858(4) 0.27406(19) 0.7634(2) 0.0722(9) Uani 1 1 d . . . . .
C16 C 0.4548(3) 0.29887(16) 0.7372(2) 0.0692(8) Uani 1 1 d . . . . .
H16A H 0.4746 0.2917 0.8019 0.104 Uiso 1 1 calc R U . . .
H16B H 0.4267 0.2560 0.7051 0.104 Uiso 1 1 calc R U . . .
H16C H 0.3881 0.3329 0.7155 0.104 Uiso 1 1 calc R U . . .
C17 C 0.6128(5) 0.39611(19) 0.7638(3) 0.0783(10) Uani 1 1 d . . . . .
C18 C 0.4561(3) 0.11705(14) 0.68366(19) 0.0535(6) Uani 1 1 d . . . . .
C19 C 0.3802(2) 0.14476(11) 0.60080(16) 0.0406(5) Uani 1 1 d . . . . .
C20 C 0.2516(2) 0.15481(15) 0.5870(2) 0.0535(6) Uani 1 1 d . . . . .
C21 C 0.2020(3) 0.13850(18) 0.6549(2) 0.0675(8) Uani 1 1 d . . . . .
C22 C 0.4042(3) 0.10018(16) 0.7512(2) 0.0657(8) Uani 1 1 d . . . . .
C23 C 0.4075(2) 0.37020(12) 0.52027(18) 0.0477(6) Uani 1 1 d . . . . .
C24 C 0.3981(3) 0.44389(14) 0.5556(2) 0.0736(9) Uani 1 1 d . . . . .
H24A H 0.3357 0.4700 0.5083 0.110 Uiso 1 1 calc R U . . .
H24B H 0.4798 0.4663 0.5718 0.110 Uiso 1 1 calc R U . . .
H24C H 0.3730 0.4413 0.6088 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4229(4) 0.37361(18) 0.4259(2) 0.0662(8) Uani 1 1 d . . . . .
C26 C 0.2854(3) 0.32930(18) 0.5100(3) 0.0640(8) Uani 1 1 d . . . . .
C27 C 0.2763(3) 0.11063(16) 0.7376(2) 0.0663(8) Uani 1 1 d . . . . .
C28 C 0.8259(3) 0.10824(18) 0.6507(2) 0.0630(7) Uani 1 1 d . . . . .
C29 C 0.2197(4) 0.0903(2) 0.8103(3) 0.1079(15) Uani 1 1 d . . . . .
H29A H 0.2040 0.1313 0.8398 0.162 Uiso 1 1 calc R U . . .
H29B H 0.2787 0.0609 0.8552 0.162 Uiso 1 1 calc R U . . .
H29C H 0.1408 0.0659 0.7816 0.162 Uiso 1 1 calc R U . . .
H1 H 0.861(2) 0.4428(14) 0.5902(16) 0.054(7) Uiso 1 1 d . . . . .
H2 H 1.024(3) 0.3986(13) 0.5429(16) 0.060(8) Uiso 1 1 d . . . . .
H3 H 1.005(3) 0.2833(14) 0.4903(18) 0.061(8) Uiso 1 1 d . . . . .
H4 H 0.534(2) 0.1045(13) 0.6951(16) 0.048(7) Uiso 1 1 d . . . . .
H5 H 0.194(3) 0.1714(15) 0.526(2) 0.073(9) Uiso 1 1 d . . . . .
H6 H 0.116(3) 0.1472(16) 0.642(2) 0.081(10) Uiso 1 1 d . . . . .
H7 H 0.460(3) 0.0832(15) 0.8031(19) 0.064(9) Uiso 1 1 d . . . . .
H13 H 0.867(3) 0.0697(18) 0.696(2) 0.090(10) Uiso 1 1 d . . . . .
H14 H 0.887(3) 0.1447(15) 0.6559(18) 0.064(8) Uiso 1 1 d . . . . .
H18 H 0.545(3) 0.4300(18) 0.739(2) 0.081(11) Uiso 1 1 d . . . . .
H19 H 0.630(3) 0.3913(16) 0.827(2) 0.081(10) Uiso 1 1 d . . . . .
H20 H 0.498(3) 0.3961(15) 0.4300(19) 0.068(9) Uiso 1 1 d . . . . .
H21 H 0.355(3) 0.4010(16) 0.386(2) 0.081(10) Uiso 1 1 d . . . . .
H22 H 0.423(3) 0.3233(19) 0.399(2) 0.096(11) Uiso 1 1 d . . . . .
H23 H 0.271(3) 0.3322(17) 0.566(2) 0.085(11) Uiso 1 1 d . . . . .
H24 H 0.217(3) 0.3540(16) 0.463(2) 0.086(10) Uiso 1 1 d . . . . .
H25 H 0.286(3) 0.2841(17) 0.491(2) 0.075(10) Uiso 1 1 d . . . . .
H27 H 0.764(4) 0.2856(18) 0.752(2) 0.095(12) Uiso 1 1 d . . . . .
H29 H 0.661(3) 0.2234(16) 0.7404(19) 0.069(9) Uiso 1 1 d . . . . .
H32 H 0.705(3) 0.2753(15) 0.826(2) 0.076(10) Uiso 1 1 d . . . . .
H33 H 0.682(4) 0.415(2) 0.753(3) 0.109(14) Uiso 1 1 d . . . . .
H36 H 0.758(3) 0.1301(16) 0.670(2) 0.082(10) Uiso 1 1 d . . . . .
H44 H 0.534(4) 0.046(2) 0.356(3) 0.104(15) Uiso 1 1 d . . . . .
H45 H 0.457(4) 0.115(2) 0.354(3) 0.125(15) Uiso 1 1 d . . . . .
H46 H 0.473(3) 0.0856(17) 0.263(2) 0.089(10) Uiso 1 1 d . . . . .
Ni1 Ni 0.60605(2) 0.22942(2) 0.53578(2) 0.03099(9) Uani 1 1 d . . . . .
O1 O 0.66330(15) 0.38162(7) 0.59534(12) 0.0469(4) Uani 1 1 d . . . . .
O2 O 0.83955(15) 0.19335(8) 0.48112(12) 0.0517(4) Uani 1 1 d . . . . .
P1 P 0.55328(5) 0.32331(3) 0.59465(4) 0.03540(13) Uani 1 1 d . . . . .
P2 P 0.70573(5) 0.15448(3) 0.47857(4) 0.03737(14) Uani 1 1 d . . . . .
S1 S 0.43623(6) 0.16071(3) 0.50872(4) 0.04383(15) 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
C1 O1 1.384(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.389(3) . ?
C2 C5 1.381(4) . ?
C3 C5 1.381(4) . ?
C3 C4 1.384(3) . ?
C4 O2 1.387(3) . ?
C4 C6 1.399(3) . ?
C6 Ni1 1.907(2) . ?
C7 C8 1.534(3) . ?
C8 C9 1.528(3) . ?
C8 C28 1.529(4) . ?
C8 P2 1.868(2) . ?
C10 C13 1.528(4) . ?
C10 C11 1.533(4) . ?
C10 C12 1.537(4) . ?
C10 P2 1.867(3) . ?
C14 C17 1.533(4) . ?
C14 C16 1.537(4) . ?
C14 C15 1.536(4) . ?
C14 P1 1.868(2) . ?
C18 C19 1.378(4) . ?
C18 C22 1.400(4) . ?
C19 C20 1.389(3) . ?
C19 S1 1.773(2) . ?
C20 C21 1.385(4) . ?
C21 C27 1.373(5) . ?
C22 C27 1.382(5) . ?
C23 C26 1.532(4) . ?
C23 C25 1.533(4) . ?
C23 C24 1.539(3) . ?
C23 P1 1.868(2) . ?
C27 C29 1.522(4) . ?
Ni1 P2 2.1898(6) . ?
Ni1 P1 2.1972(6) . ?
Ni1 S1 2.2282(6) . ?
O1 P1 1.6612(15) . ?
O2 P2 1.6582(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 117.39(18) . . ?
O1 C1 C2 119.08(19) . . ?
C6 C1 C2 123.5(2) . . ?
C5 C2 C1 118.3(2) . . ?
C5 C3 C4 118.4(2) . . ?
C3 C4 O2 118.9(2) . . ?
C3 C4 C6 123.4(2) . . ?
O2 C4 C6 117.74(18) . . ?
C2 C5 C3 121.1(2) . . ?
C1 C6 C4 115.22(19) . . ?
C1 C6 Ni1 122.55(16) . . ?
C4 C6 Ni1 122.22(15) . . ?
C9 C8 C28 109.8(2) . . ?
C9 C8 C7 109.2(2) . . ?
C28 C8 C7 109.0(2) . . ?
C9 C8 P2 111.52(17) . . ?
C28 C8 P2 104.19(17) . . ?
C7 C8 P2 113.04(19) . . ?
C13 C10 C11 109.7(3) . . ?
C13 C10 C12 108.1(3) . . ?
C11 C10 C12 108.8(3) . . ?
C13 C10 P2 111.96(19) . . ?
C11 C10 P2 105.01(19) . . ?
C12 C10 P2 113.2(2) . . ?
C17 C14 C16 109.5(3) . . ?
C17 C14 C15 108.5(3) . . ?
C16 C14 C15 109.6(3) . . ?
C17 C14 P1 113.0(2) . . ?
C16 C14 P1 111.97(19) . . ?
C15 C14 P1 104.0(2) . . ?
C19 C18 C22 120.5(3) . . ?
C18 C19 C20 117.7(2) . . ?
C18 C19 S1 122.97(19) . . ?
C20 C19 S1 119.1(2) . . ?
C21 C20 C19 121.0(3) . . ?
C27 C21 C20 121.9(3) . . ?
C27 C22 C18 121.8(3) . . ?
C26 C23 C25 108.2(3) . . ?
C26 C23 C24 110.1(2) . . ?
C25 C23 C24 110.1(2) . . ?
C26 C23 P1 111.51(18) . . ?
C25 C23 P1 104.34(19) . . ?
C24 C23 P1 112.26(19) . . ?
C21 C27 C22 117.1(3) . . ?
C21 C27 C29 121.5(3) . . ?
C22 C27 C29 121.5(3) . . ?
C6 Ni1 P2 81.68(6) . . ?
C6 Ni1 P1 81.78(7) . . ?
P2 Ni1 P1 163.46(2) . . ?
C6 Ni1 S1 170.83(7) . . ?
P2 Ni1 S1 92.84(2) . . ?
P1 Ni1 S1 103.58(2) . . ?
C1 O1 P1 113.23(13) . . ?
C4 O2 P2 112.43(13) . . ?
O1 P1 C23 99.17(10) . . ?
O1 P1 C14 99.01(10) . . ?
C23 P1 C14 113.85(12) . . ?
O1 P1 Ni1 104.82(6) . . ?
C23 P1 Ni1 116.31(8) . . ?
C14 P1 Ni1 119.05(8) . . ?
O2 P2 C10 100.25(10) . . ?
O2 P2 C8 99.62(10) . . ?
C10 P2 C8 114.27(12) . . ?
O2 P2 Ni1 105.77(6) . . ?
C10 P2 Ni1 118.01(9) . . ?
C8 P2 Ni1 115.24(8) . . ?
C19 S1 Ni1 117.75(8) . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_lt-16-11-12
_database_code_depnum_ccdc_archive 'CCDC 1524924'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 B Ni O6 P2'
_chemical_formula_sum            'C30 H39 B Ni O6 P2'
_chemical_formula_weight         627.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7701(9)
_cell_length_b                   11.5716(14)
_cell_length_c                   14.5650(16)
_cell_angle_alpha                72.803(10)
_cell_angle_beta                 79.684(8)
_cell_angle_gamma                62.913(10)
_cell_volume                     1541.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4902
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      27.822

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             660.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            12939
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.522
_diffrn_reflns_theta_max         28.901
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8120
_reflns_number_gt                5622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+0.4923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6999
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9449(3) 0.5006(3) 0.7536(2) 0.0384(6) Uani 1 1 d . . . . .
C2 C 0.4601(2) 0.8697(2) 0.74724(17) 0.0334(5) Uani 1 1 d . . . . .
C3 C 0.4249(3) 0.9793(2) 0.78491(18) 0.0387(6) Uani 1 1 d . . . . .
C4 C 0.2949(3) 1.0879(2) 0.7756(2) 0.0482(7) Uani 1 1 d . . . . .
H4 H 0.2748 1.1590 0.8019 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1966(3) 1.0890(2) 0.7270(2) 0.0491(7) Uani 1 1 d . . . . .
H5 H 0.1086 1.1608 0.7215 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2255(3) 0.9853(2) 0.6858(2) 0.0463(6) Uani 1 1 d . . . . .
H6 H 0.1590 0.9867 0.6520 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3570(2) 0.8792(2) 0.69665(17) 0.0354(5) Uani 1 1 d . . . . .
C15 C 0.7961(2) 0.4416(2) 0.87884(17) 0.0332(5) Uani 1 1 d . . . . .
C16 C 0.6932(3) 0.4374(2) 0.94788(19) 0.0450(6) Uani 1 1 d . . . . .
H16 H 0.6112 0.5137 0.9519 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7159(3) 0.3140(3) 1.0123(2) 0.0548(7) Uani 1 1 d . . . . .
H17 H 0.6475 0.3076 1.0598 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8373(3) 0.2025(3) 1.0064(2) 0.0631(9) Uani 1 1 d . . . . .
H18 H 0.8501 0.1214 1.0501 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9418(3) 0.2082(2) 0.9362(2) 0.0591(8) Uani 1 1 d . . . . .
H19 H 1.0240 0.1321 0.9321 0.071 Uiso 1 1 calc R U . . .
C20 C 0.9203(3) 0.3290(2) 0.87333(18) 0.0409(6) Uani 1 1 d . . . . .
C22 C 0.9938(3) 0.6111(2) 0.60531(18) 0.0407(6) Uani 1 1 d . . . . .
C23 C 1.0051(3) 0.6661(3) 0.5083(2) 0.0544(7) Uani 1 1 d . . . . .
H23 H 0.9697 0.6479 0.4633 0.065 Uiso 1 1 calc R U . . .
C24 C 1.0723(3) 0.7505(3) 0.4810(2) 0.0625(8) Uani 1 1 d . . . . .
H24 H 1.0812 0.7904 0.4161 0.075 Uiso 1 1 calc R U . . .
C25 C 1.1256(3) 0.7759(3) 0.5479(2) 0.0650(9) Uani 1 1 d . . . . .
H25 H 1.1701 0.8324 0.5275 0.078 Uiso 1 1 calc R U . . .
C26 C 1.1141(3) 0.7186(3) 0.6455(2) 0.0573(8) Uani 1 1 d . . . . .
H26 H 1.1508 0.7352 0.6907 0.069 Uiso 1 1 calc R U . . .
C27 C 1.0469(3) 0.6370(2) 0.67270(18) 0.0416(6) Uani 1 1 d . . . . .
C29 C 0.6982(3) 0.7933(3) 0.96858(19) 0.0564(8) Uani 1 1 d . . . . .
H29 H 0.7092 0.8658 0.9828 0.068 Uiso 1 1 calc R U . . .
C30 C 0.8330(4) 0.6662(3) 0.9942(2) 0.0822(11) Uani 1 1 d . . . . .
H30A H 0.8262 0.5933 0.9803 0.123 Uiso 1 1 calc R U . . .
H30B H 0.8471 0.6457 1.0614 0.123 Uiso 1 1 calc R U . . .
H30C H 0.9104 0.6799 0.9569 0.123 Uiso 1 1 calc R U . . .
C31 C 0.5703(4) 0.7835(4) 1.0270(2) 0.0855(12) Uani 1 1 d . . . . .
H31A H 0.4887 0.8640 1.0050 0.128 Uiso 1 1 calc R U . . .
H31B H 0.5801 0.7721 1.0937 0.128 Uiso 1 1 calc R U . . .
H31C H 0.5613 0.7082 1.0191 0.128 Uiso 1 1 calc R U . . .
C32 C 0.7995(3) 0.9009(2) 0.7778(2) 0.0484(7) Uani 1 1 d . . . . .
H32 H 0.8899 0.8227 0.7794 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8162(4) 0.9954(3) 0.8241(3) 0.0764(10) Uani 1 1 d . . . . .
H33A H 0.7272 1.0692 0.8295 0.115 Uiso 1 1 calc R U . . .
H33B H 0.8804 1.0285 0.7849 0.115 Uiso 1 1 calc R U . . .
H33C H 0.8515 0.9479 0.8869 0.115 Uiso 1 1 calc R U . . .
C34 C 0.7654(4) 0.9655(3) 0.6721(2) 0.0746(10) Uani 1 1 d . . . . .
H34A H 0.7652 0.9010 0.6433 0.112 Uiso 1 1 calc R U . . .
H34B H 0.8346 0.9960 0.6389 0.112 Uiso 1 1 calc R U . . .
H34C H 0.6751 1.0402 0.6679 0.112 Uiso 1 1 calc R U . . .
C35 C 0.5154(3) 0.5133(2) 0.6963(2) 0.0543(7) Uani 1 1 d . . . . .
H35 H 0.4627 0.5243 0.6436 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4252(4) 0.5022(4) 0.7877(2) 0.0875(12) Uani 1 1 d . . . . .
H36A H 0.4797 0.4741 0.8423 0.131 Uiso 1 1 calc R U . . .
H36B H 0.3906 0.4377 0.7912 0.131 Uiso 1 1 calc R U . . .
H36C H 0.3481 0.5877 0.7878 0.131 Uiso 1 1 calc R U . . .
C37 C 0.6517(4) 0.3865(3) 0.6974(3) 0.0892(12) Uani 1 1 d . . . . .
H37A H 0.7070 0.3996 0.6391 0.134 Uiso 1 1 calc R U . . .
H37B H 0.6310 0.3126 0.7019 0.134 Uiso 1 1 calc R U . . .
H37C H 0.7027 0.3678 0.7517 0.134 Uiso 1 1 calc R U . . .
C38 C 0.6287(3) 0.6773(3) 0.54775(18) 0.0458(6) Uani 1 1 d . . . . .
H38 H 0.7278 0.6148 0.5517 0.055 Uiso 1 1 calc R U . . .
C39 C 0.5670(4) 0.6457(4) 0.4765(2) 0.0782(10) Uani 1 1 d . . . . .
H39A H 0.5858 0.5527 0.4956 0.117 Uiso 1 1 calc R U . . .
H39B H 0.6085 0.6652 0.4132 0.117 Uiso 1 1 calc R U . . .
H39C H 0.4678 0.6994 0.4759 0.117 Uiso 1 1 calc R U . . .
C40 C 0.6199(4) 0.8179(3) 0.5099(2) 0.0771(11) Uani 1 1 d . . . . .
H40A H 0.5237 0.8816 0.5061 0.116 Uiso 1 1 calc R U . . .
H40B H 0.6659 0.8260 0.4471 0.116 Uiso 1 1 calc R U . . .
H40C H 0.6645 0.8347 0.5527 0.116 Uiso 1 1 calc R U . . .
Ni1 Ni 0.63090(3) 0.71672(2) 0.77008(2) 0.02929(10) Uani 1 1 d . . . . .
O1 O 0.79940(16) 0.54939(14) 0.80698(11) 0.0364(4) Uani 1 1 d . . . . .
O2 O 0.38731(17) 0.77650(16) 0.65387(13) 0.0443(4) Uani 1 1 d . . . . .
O3 O 0.52608(19) 0.97846(16) 0.83264(13) 0.0495(5) Uani 1 1 d . . . . .
O4 O 1.00773(18) 0.35828(15) 0.80092(13) 0.0488(5) Uani 1 1 d . . . . .
O5 O 0.93000(19) 0.52879(17) 0.65046(12) 0.0460(4) Uani 1 1 d . . . . .
O6 O 1.02032(18) 0.57280(17) 0.76383(12) 0.0441(4) Uani 1 1 d . . . . .
P1 P 0.54859(6) 0.66077(5) 0.66973(5) 0.03366(15) Uani 1 1 d . . . . .
P2 P 0.67066(7) 0.84003(6) 0.84024(5) 0.03631(16) 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
B1 O6 1.454(3) . ?
B1 O4 1.458(3) . ?
B1 O5 1.462(3) . ?
B1 O1 1.548(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.397(3) . ?
C2 Ni1 1.880(2) . ?
C3 C4 1.387(3) . ?
C3 O3 1.389(3) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 O2 1.386(3) . ?
C15 C16 1.365(3) . ?
C15 O1 1.381(3) . ?
C15 C20 1.389(3) . ?
C16 C17 1.397(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(3) . ?
C19 H19 0.9300 . ?
C20 O4 1.356(3) . ?
C22 O5 1.370(3) . ?
C22 C23 1.376(4) . ?
C22 C27 1.382(4) . ?
C23 C24 1.395(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(4) . ?
C26 H26 0.9300 . ?
C27 O6 1.367(3) . ?
C29 C31 1.517(4) . ?
C29 C30 1.528(4) . ?
C29 P2 1.825(3) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.527(4) . ?
C32 C33 1.530(4) . ?
C32 P2 1.820(3) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.511(4) . ?
C35 C37 1.530(4) . ?
C35 P1 1.818(2) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C40 1.518(4) . ?
C38 C39 1.532(4) . ?
C38 P1 1.827(3) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Ni1 O1 1.9660(15) . ?
Ni1 P2 2.1999(7) . ?
Ni1 P1 2.2108(7) . ?
O2 P1 1.6451(17) . ?
O3 P2 1.6395(17) . ?

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
O6 B1 O4 113.9(2) . . ?
O6 B1 O5 106.4(2) . . ?
O4 B1 O5 113.9(2) . . ?
O6 B1 O1 110.37(19) . . ?
O4 B1 O1 101.95(19) . . ?
O5 B1 O1 110.2(2) . . ?
C7 C2 C3 115.1(2) . . ?
C7 C2 Ni1 122.69(16) . . ?
C3 C2 Ni1 122.13(19) . . ?
C4 C3 O3 119.3(2) . . ?
C4 C3 C2 122.8(3) . . ?
O3 C3 C2 117.8(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.6(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
O2 C7 C2 118.05(19) . . ?
O2 C7 C6 117.7(2) . . ?
C2 C7 C6 124.2(2) . . ?
C16 C15 O1 128.8(2) . . ?
C16 C15 C20 121.9(2) . . ?
O1 C15 C20 109.3(2) . . ?
C15 C16 C17 117.4(2) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
O4 C20 C19 128.2(2) . . ?
O4 C20 C15 111.3(2) . . ?
C19 C20 C15 120.5(2) . . ?
O5 C22 C23 128.0(3) . . ?
O5 C22 C27 109.9(2) . . ?
C23 C22 C27 122.0(2) . . ?
C22 C23 C24 116.7(3) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
O6 C27 C26 128.0(3) . . ?
O6 C27 C22 110.8(2) . . ?
C26 C27 C22 121.1(2) . . ?
C31 C29 C30 113.4(3) . . ?
C31 C29 P2 110.1(2) . . ?
C30 C29 P2 111.0(2) . . ?
C31 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
P2 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 111.3(2) . . ?
C34 C32 P2 109.5(2) . . ?
C33 C32 P2 114.1(2) . . ?
C34 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
P2 C32 H32 107.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 112.5(3) . . ?
C36 C35 P1 111.7(2) . . ?
C37 C35 P1 111.2(2) . . ?
C36 C35 H35 107.0 . . ?
C37 C35 H35 107.0 . . ?
P1 C35 H35 107.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 109.9(3) . . ?
C40 C38 P1 108.92(19) . . ?
C39 C38 P1 115.0(2) . . ?
C40 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
P1 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 Ni1 O1 173.71(8) . . ?
C2 Ni1 P2 81.92(8) . . ?
O1 Ni1 P2 98.24(5) . . ?
C2 Ni1 P1 81.26(8) . . ?
O1 Ni1 P1 99.55(5) . . ?
P2 Ni1 P1 160.55(3) . . ?
C15 O1 B1 107.29(16) . . ?
C15 O1 Ni1 122.36(13) . . ?
B1 O1 Ni1 129.22(14) . . ?
C7 O2 P1 112.18(15) . . ?
C3 O3 P2 112.56(14) . . ?
C20 O4 B1 110.09(18) . . ?
C22 O5 B1 106.5(2) . . ?
C27 O6 B1 106.3(2) . . ?
O2 P1 C35 98.81(12) . . ?
O2 P1 C38 102.62(11) . . ?
C35 P1 C38 106.30(13) . . ?
O2 P1 Ni1 104.96(7) . . ?
C35 P1 Ni1 125.72(10) . . ?
C38 P1 Ni1 114.72(9) . . ?
O3 P2 C32 102.52(11) . . ?
O3 P2 C29 100.78(12) . . ?
C32 P2 C29 106.89(14) . . ?
O3 P2 Ni1 105.27(7) . . ?
C32 P2 Ni1 115.49(9) . . ?
C29 P2 Ni1 122.84(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
C7 C2 C3 C4 2.1(4) . . . . ?
Ni1 C2 C3 C4 -174.4(2) . . . . ?
C7 C2 C3 O3 -177.1(2) . . . . ?
Ni1 C2 C3 O3 6.3(3) . . . . ?
O3 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C3 C2 C7 O2 177.31(19) . . . . ?
Ni1 C2 C7 O2 -6.2(3) . . . . ?
C3 C2 C7 C6 -2.5(4) . . . . ?
Ni1 C2 C7 C6 174.05(19) . . . . ?
C5 C6 C7 O2 -178.8(2) . . . . ?
C5 C6 C7 C2 1.0(4) . . . . ?
O1 C15 C16 C17 179.6(2) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 O4 178.8(3) . . . . ?
C18 C19 C20 C15 -1.2(4) . . . . ?
C16 C15 C20 O4 -178.3(2) . . . . ?
O1 C15 C20 O4 0.9(3) . . . . ?
C16 C15 C20 C19 1.8(4) . . . . ?
O1 C15 C20 C19 -179.0(2) . . . . ?
O5 C22 C23 C24 178.1(2) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 O6 -178.3(3) . . . . ?
C25 C26 C27 C22 0.8(4) . . . . ?
O5 C22 C27 O6 0.1(3) . . . . ?
C23 C22 C27 O6 178.9(2) . . . . ?
O5 C22 C27 C26 -179.1(2) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
C7 C2 Ni1 P2 178.5(2) . . . . ?
C3 C2 Ni1 P2 -5.23(18) . . . . ?
C7 C2 Ni1 P1 8.29(18) . . . . ?
C3 C2 Ni1 P1 -175.4(2) . . . . ?
C16 C15 O1 B1 176.0(3) . . . . ?
C20 C15 O1 B1 -3.1(3) . . . . ?
C16 C15 O1 Ni1 -15.2(3) . . . . ?
C20 C15 O1 Ni1 165.73(16) . . . . ?
O6 B1 O1 C15 -117.4(2) . . . . ?
O4 B1 O1 C15 4.0(2) . . . . ?
O5 B1 O1 C15 125.3(2) . . . . ?
O6 B1 O1 Ni1 74.8(3) . . . . ?
O4 B1 O1 Ni1 -163.85(14) . . . . ?
O5 B1 O1 Ni1 -42.5(3) . . . . ?
C2 C7 O2 P1 -1.8(3) . . . . ?
C6 C7 O2 P1 177.98(18) . . . . ?
C4 C3 O3 P2 177.83(19) . . . . ?
C2 C3 O3 P2 -2.9(3) . . . . ?
C19 C20 O4 B1 -178.2(3) . . . . ?
C15 C20 O4 B1 1.9(3) . . . . ?
O6 B1 O4 C20 115.4(2) . . . . ?
O5 B1 O4 C20 -122.2(2) . . . . ?
O1 B1 O4 C20 -3.5(3) . . . . ?
C23 C22 O5 B1 -179.0(3) . . . . ?
C27 C22 O5 B1 -0.3(3) . . . . ?
O6 B1 O5 C22 0.4(3) . . . . ?
O4 B1 O5 C22 -126.0(2) . . . . ?
O1 B1 O5 C22 120.1(2) . . . . ?
C26 C27 O6 B1 179.3(3) . . . . ?
C22 C27 O6 B1 0.1(3) . . . . ?
O4 B1 O6 C27 126.1(2) . . . . ?
O5 B1 O6 C27 -0.3(2) . . . . ?
O1 B1 O6 C27 -119.9(2) . . . . ?
C7 O2 P1 C35 137.77(17) . . . . ?
C7 O2 P1 C38 -113.22(17) . . . . ?
C7 O2 P1 Ni1 7.01(16) . . . . ?
C36 C35 P1 O2 -63.5(2) . . . . ?
C37 C35 P1 O2 169.9(2) . . . . ?
C36 C35 P1 C38 -169.5(2) . . . . ?
C37 C35 P1 C38 63.9(3) . . . . ?
C36 C35 P1 Ni1 52.2(3) . . . . ?
C37 C35 P1 Ni1 -74.4(2) . . . . ?
C40 C38 P1 O2 60.1(2) . . . . ?
C39 C38 P1 O2 -63.8(2) . . . . ?
C40 C38 P1 C35 163.4(2) . . . . ?
C39 C38 P1 C35 39.5(3) . . . . ?
C40 C38 P1 Ni1 -53.1(2) . . . . ?
C39 C38 P1 Ni1 -176.98(19) . . . . ?
C3 O3 P2 C32 120.31(18) . . . . ?
C3 O3 P2 C29 -129.50(18) . . . . ?
C3 O3 P2 Ni1 -0.87(17) . . . . ?
C34 C32 P2 O3 -64.1(2) . . . . ?
C33 C32 P2 O3 61.5(2) . . . . ?
C34 C32 P2 C29 -169.6(2) . . . . ?
C33 C32 P2 C29 -44.1(3) . . . . ?
C34 C32 P2 Ni1 49.8(2) . . . . ?
C33 C32 P2 Ni1 175.3(2) . . . . ?
C31 C29 P2 O3 55.4(2) . . . . ?
C30 C29 P2 O3 -178.1(2) . . . . ?
C31 C29 P2 C32 162.2(2) . . . . ?
C30 C29 P2 C32 -71.3(2) . . . . ?
C31 C29 P2 Ni1 -60.8(2) . . . . ?
C30 C29 P2 Ni1 65.7(3) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1511388'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-25
_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         'C29 H46 Ni O3 P2 S'
_chemical_formula_sum            'C29 H46 Ni O3 P2 S'
_chemical_formula_weight         595.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.3208(8)
_cell_length_b                   16.0967(11)
_cell_length_c                   27.9299(19)
_cell_angle_alpha                100.6840(10)
_cell_angle_beta                 100.6810(10)
_cell_angle_gamma                103.9190(10)
_cell_volume                     4711.3(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33145
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.76
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11903
_reflns_number_total             16577
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         16577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.5625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C5(H5), C33(H33), C32(H32), C34(H34), C62(H62), C61(H61),
 C63(H63), C82(H82), C85(H85), C84(H84), C83(H83), C26(H26), C24(H24), C25(H25),
  C27(H27), C56(H56), C55(H55), C54(H54), C53(H53)
2.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C8(H8A,H8B,H8C), C75(H75A,H75B,H75C), C41(H41A,H41B,
 H41C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C78(H78A,H78B,H78C), C42(H42A,
 H42B,H42C), C16(H16A,H16B,H16C), C71(H71A,H71B,H71C), C74(H74A,H74B,H74C),
 C72(H72A,H72B,H72C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C51(H51A,H51B,
 H51C), C43(H43A,H43B,H43C), C18(H18A,H18B,H18C), C87(H87A,H87B,H87C), C37(H37A,
 H37B,H37C), C10(H10A,H10B,H10C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C70(H70A,H70B,H70C), C80(H80A,H80B,H80C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C),
  C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C), C76(H76A,H76B,H76C), C22(H22A,H22B,H22C), C45(H45A,H45B,H45C), C38(H38A,
 H38B,H38C), C58(H58A,H58B,H58C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C),
 C79(H79A,H79B,H79C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.54806(3) 0.25439(2) 0.058897(12) 0.02648(10) Uani 1 d . . .
P2 P 0.46529(7) 0.16984(5) 0.10482(3) 0.02952(17) Uani 1 d . . .
P1 P 0.67449(7) 0.32267(5) 0.01931(3) 0.03263(18) Uani 1 d . . .
C1 C 0.6811(2) 0.20380(17) 0.07476(10) 0.0271(6) Uani 1 d . . .
C6 C 0.6741(2) 0.13814(18) 0.10123(10) 0.0295(6) Uani 1 d . . .
C4 C 0.8705(3) 0.1192(2) 0.09173(12) 0.0408(8) Uani 1 d . . .
H4 H 0.9343 0.0906 0.0973 0.049 Uiso 1 calc . . R
C2 C 0.7897(3) 0.22416(18) 0.05731(11) 0.0326(7) Uani 1 d . . .
C3 C 0.8841(3) 0.18373(19) 0.06505(12) 0.0392(7) Uani 1 d . . .
H3 H 0.9564 0.1999 0.0524 0.047 Uiso 1 calc . . R
C5 C 0.7657(3) 0.09555(19) 0.11037(11) 0.0374(7) Uani 1 d . . .
H5 H 0.7567 0.0514 0.1289 0.045 Uiso 1 calc . . R
Ni2 Ni 0.84869(3) 0.80365(2) 0.252212(13) 0.03097(11) Uani 1 d . . .
C30 C 0.7086(3) 0.84775(18) 0.23676(10) 0.0303(6) Uani 1 d . . .
C35 C 0.7049(3) 0.90781(18) 0.20687(10) 0.0332(7) Uani 1 d . . .
C33 C 0.5007(3) 0.9128(2) 0.21389(12) 0.0473(8) Uani 1 d . . .
H33 H 0.4308 0.9351 0.2062 0.057 Uiso 1 calc . . R
C31 C 0.6001(3) 0.8214(2) 0.25381(11) 0.0384(7) Uani 1 d . . .
C32 C 0.4971(3) 0.8525(2) 0.24319(13) 0.0472(8) Uani 1 d . . .
H32 H 0.4255 0.8329 0.2558 0.057 Uiso 1 calc . . R
C34 C 0.6046(3) 0.9414(2) 0.19548(11) 0.0405(8) Uani 1 d . . .
H34 H 0.6070 0.9832 0.1754 0.049 Uiso 1 calc . . R
Ni3 Ni 0.92837(3) 0.30318(2) 0.363210(13) 0.03013(10) Uani 1 d . . .
C64 C 1.0462(3) 0.1863(2) 0.40833(12) 0.0438(8) Uani 1 d . . .
C59 C 1.0569(3) 0.24916(18) 0.38005(11) 0.0328(7) Uani 1 d . . .
C62 C 1.2461(3) 0.1678(2) 0.40389(14) 0.0558(9) Uani 1 d . . .
H62 H 1.3105 0.1409 0.4125 0.067 Uiso 1 calc . . R
C60 C 1.1674(3) 0.26743(19) 0.36374(11) 0.0371(7) Uani 1 d . . .
C61 C 1.2623(3) 0.2286(2) 0.37506(12) 0.0447(8) Uani 1 d . . .
H61 H 1.3364 0.2434 0.3633 0.054 Uiso 1 calc . . R
C63 C 1.1372(3) 0.1451(2) 0.42065(14) 0.0581(10) Uani 1 d . . .
H63 H 1.1258 0.1024 0.4400 0.070 Uiso 1 calc . . R
S3 S 0.78060(7) 0.35785(6) 0.32862(3) 0.0424(2) Uani 1 d . . .
S1 S 0.38979(7) 0.29955(6) 0.02282(3) 0.0427(2) Uani 1 d . . .
P6 P 0.83551(7) 0.21800(5) 0.40706(3) 0.03467(19) Uani 1 d . . .
P3 P 0.91877(7) 0.88649(5) 0.20352(3) 0.03171(18) Uani 1 d . . .
P4 P 0.72646(8) 0.72850(5) 0.29171(3) 0.03724(19) Uani 1 d . . .
P5 P 1.05926(7) 0.36809(5) 0.32402(3) 0.03316(18) Uani 1 d . . .
O2 O 0.56791(18) 0.11481(13) 0.11950(8) 0.0393(5) Uani 1 d . . .
O1 O 0.80187(18) 0.28854(14) 0.03014(8) 0.0429(5) Uani 1 d . . .
S2 S 1.00579(8) 0.73999(6) 0.26189(4) 0.0572(3) Uani 1 d . . .
O4 O 0.5974(2) 0.75991(15) 0.28286(9) 0.0532(6) Uani 1 d . . .
C11 C 0.4591(3) 0.2220(2) 0.16959(11) 0.0416(8) Uani 1 d . . .
C7 C 0.3253(3) 0.0746(2) 0.07073(12) 0.0447(8) Uani 1 d . . .
C15 C 0.7458(3) 0.4435(2) 0.04517(13) 0.0447(8) Uani 1 d . . .
O3 O 0.80832(18) 0.93476(13) 0.18754(7) 0.0393(5) Uani 1 d . . .
C19 C 0.6294(3) 0.2880(2) -0.05066(12) 0.0511(9) Uani 1 d . . .
O6 O 0.9364(2) 0.16346(15) 0.42429(9) 0.0535(6) Uani 1 d . . .
C82 C 0.7790(3) 0.4795(2) 0.41355(12) 0.0423(8) Uani 1 d . . .
H82 H 0.8678 0.4925 0.4222 0.051 Uiso 1 calc . . R
C81 C 0.7112(3) 0.41388(19) 0.37116(11) 0.0352(7) Uani 1 d . . .
O5 O 1.18161(18) 0.32806(13) 0.33424(8) 0.0428(5) Uani 1 d . . .
C86 C 0.5936(3) 0.5105(2) 0.43141(12) 0.0444(8) Uani 1 d . . .
C85 C 0.5237(3) 0.4441(2) 0.38985(12) 0.0470(8) Uani 1 d . . .
H85 H 0.4348 0.4307 0.3817 0.056 Uiso 1 calc . . R
C84 C 0.5816(3) 0.3969(2) 0.36003(12) 0.0432(8) Uani 1 d . . .
H84 H 0.5319 0.3519 0.3314 0.052 Uiso 1 calc . . R
C83 C 0.7218(3) 0.5271(2) 0.44382(12) 0.0463(8) Uani 1 d . . .
H83 H 0.7710 0.5709 0.4730 0.056 Uiso 1 calc . . R
O9 O 0.5269(2) 0.55575(17) 0.45698(10) 0.0643(7) Uani 1 d . . .
O7 O 0.1223(3) 0.49752(19) 0.14402(11) 0.0815(9) Uani 1 d . . .
C23 C 0.3169(3) 0.35697(19) 0.06307(11) 0.0355(7) Uani 1 d . . .
C36 C 0.9232(3) 0.8273(2) 0.13970(12) 0.0469(8) Uani 1 d . . .
C73 C 0.8168(3) 0.2656(2) 0.47054(11) 0.0453(8) Uani 1 d . . .
C65 C 1.1413(3) 0.48753(19) 0.35151(12) 0.0423(8) Uani 1 d . . .
C40 C 1.0531(3) 0.9877(2) 0.23245(12) 0.0436(8) Uani 1 d . . .
C67 C 1.0528(3) 0.5458(2) 0.34683(15) 0.0576(10) Uani 1 d . . .
H67A H 1.0264 0.5470 0.3116 0.086 Uiso 1 calc . . GR
H67B H 1.0965 0.6058 0.3670 0.086 Uiso 1 calc . . GR
H67C H 0.9789 0.5218 0.3589 0.086 Uiso 1 calc . . GR
C28 C 0.1920(3) 0.4538(2) 0.11948(14) 0.0497(9) Uani 1 d . . .
C44 C 0.6604(3) 0.6081(2) 0.26124(13) 0.0484(8) Uani 1 d . . .
C77 C 0.6979(3) 0.1242(2) 0.36991(12) 0.0483(8) Uani 1 d . . .
C8 C 0.2990(4) 0.0043(2) 0.10077(15) 0.0653(11) Uani 1 d . . .
H8A H 0.3754 -0.0127 0.1113 0.098 Uiso 1 calc . . GR
H8B H 0.2325 -0.0475 0.0797 0.098 Uiso 1 calc . . GR
H8C H 0.2722 0.0283 0.1305 0.098 Uiso 1 calc . . GR
C75 C 0.6953(3) 0.2924(2) 0.46779(13) 0.0569(9) Uani 1 d . . .
H75A H 0.6868 0.3266 0.4424 0.085 Uiso 1 calc . . GR
H75B H 0.6977 0.3284 0.5006 0.085 Uiso 1 calc . . GR
H75C H 0.6237 0.2394 0.4586 0.085 Uiso 1 calc . . GR
C41 C 1.0662(3) 1.0530(2) 0.19877(14) 0.0557(9) Uani 1 d . . .
H41A H 1.0852 1.0258 0.1678 0.084 Uiso 1 calc . . GR
H41B H 1.1343 1.1064 0.2165 0.084 Uiso 1 calc . . GR
H41C H 0.9875 1.0684 0.1905 0.084 Uiso 1 calc . . GR
C12 C 0.4732(4) 0.1634(3) 0.20667(13) 0.0705(12) Uani 1 d . . .
H12A H 0.4029 0.1094 0.1957 0.106 Uiso 1 calc . . GR
H12B H 0.4735 0.1953 0.2402 0.106 Uiso 1 calc . . GR
H12C H 0.5522 0.1480 0.2078 0.106 Uiso 1 calc . . GR
C14 C 0.5727(4) 0.3044(2) 0.18653(13) 0.0647(11) Uani 1 d . . .
H14A H 0.6491 0.2871 0.1842 0.097 Uiso 1 calc . . GR
H14B H 0.5797 0.3340 0.2214 0.097 Uiso 1 calc . . GR
H14C H 0.5617 0.3448 0.1649 0.097 Uiso 1 calc . . GR
C78 C 0.5867(3) 0.1567(2) 0.34990(14) 0.0667(11) Uani 1 d . . .
H78A H 0.5533 0.1798 0.3779 0.100 Uiso 1 calc . . GR
H78B H 0.5211 0.1076 0.3260 0.100 Uiso 1 calc . . GR
H78C H 0.6143 0.2035 0.3330 0.100 Uiso 1 calc . . GR
C69 C 1.0123(3) 0.3378(2) 0.25368(11) 0.0473(8) Uani 1 d . . .
C42 C 1.0190(4) 1.0309(2) 0.27976(13) 0.0614(10) Uani 1 d . . .
H42A H 0.9396 1.0448 0.2702 0.092 Uiso 1 calc . . GR
H42B H 1.0853 1.0852 0.2975 0.092 Uiso 1 calc . . GR
H42C H 1.0102 0.9901 0.3018 0.092 Uiso 1 calc . . GR
C26 C 0.3815(3) 0.4263(2) 0.10355(12) 0.0453(8) Uani 1 d . . .
H26 H 0.4705 0.4415 0.1125 0.054 Uiso 1 calc . . R
C16 C 0.7904(3) 0.4536(2) 0.10181(14) 0.0648(10) Uani 1 d . . .
H16A H 0.7180 0.4330 0.1155 0.097 Uiso 1 calc . . GR
H16B H 0.8327 0.5158 0.1183 0.097 Uiso 1 calc . . GR
H16C H 0.8489 0.4184 0.1078 0.097 Uiso 1 calc . . GR
C24 C 0.1866(3) 0.3366(2) 0.05156(13) 0.0489(8) Uani 1 d . . .
H24 H 0.1389 0.2889 0.0240 0.059 Uiso 1 calc . . R
C71 C 0.9464(3) 0.4001(3) 0.23228(13) 0.0632(10) Uani 1 d . . .
H71A H 0.8771 0.4047 0.2481 0.095 Uiso 1 calc . . GR
H71B H 0.9136 0.3769 0.1959 0.095 Uiso 1 calc . . GR
H71C H 1.0064 0.4585 0.2391 0.095 Uiso 1 calc . . GR
C74 C 0.9313(3) 0.3475(3) 0.49175(13) 0.0659(11) Uani 1 d . . .
H74A H 1.0084 0.3297 0.4923 0.099 Uiso 1 calc . . GR
H74B H 0.9309 0.3755 0.5260 0.099 Uiso 1 calc . . GR
H74C H 0.9276 0.3894 0.4705 0.099 Uiso 1 calc . . GR
C72 C 1.1254(4) 0.3340(3) 0.23098(15) 0.0760(12) Uani 1 d . . .
H72A H 1.1874 0.3921 0.2415 0.114 Uiso 1 calc . . GR
H72B H 1.0974 0.3170 0.1943 0.114 Uiso 1 calc . . GR
H72C H 1.1634 0.2905 0.2427 0.114 Uiso 1 calc . . GR
C57 C 1.3258(3) 0.8774(2) 0.40155(14) 0.0550(9) Uani 1 d . . .
C25 C 0.1255(3) 0.3841(2) 0.07930(15) 0.0592(10) Uani 1 d . . .
H25 H 0.0365 0.3686 0.0706 0.071 Uiso 1 calc . . R
C13 C 0.3386(4) 0.2496(3) 0.16947(14) 0.0661(11) Uani 1 d . . .
H13A H 0.3246 0.2810 0.1430 0.099 Uiso 1 calc . . GR
H13B H 0.3468 0.2885 0.2021 0.099 Uiso 1 calc . . GR
H13C H 0.2675 0.1971 0.1632 0.099 Uiso 1 calc . . GR
C17 C 0.6490(3) 0.4947(2) 0.03607(16) 0.0637(11) Uani 1 d . . .
H17A H 0.6276 0.4945 0.0004 0.095 Uiso 1 calc . . GR
H17B H 0.6843 0.5557 0.0561 0.095 Uiso 1 calc . . GR
H17C H 0.5733 0.4668 0.0459 0.095 Uiso 1 calc . . GR
C51 C 0.8790(4) 0.7238(3) 0.38213(14) 0.0731(12) Uani 1 d . . .
H51A H 0.8543 0.6596 0.3770 0.110 Uiso 1 calc . . GR
H51B H 0.9107 0.7515 0.4181 0.110 Uiso 1 calc . . GR
H51C H 0.9448 0.7416 0.3646 0.110 Uiso 1 calc . . GR
C52 C 1.1278(3) 0.7957(2) 0.31556(12) 0.0435(8) Uani 1 d . . .
C43 C 1.1773(3) 0.9657(3) 0.24707(16) 0.0717(12) Uani 1 d . . .
H43A H 1.1666 0.9207 0.2664 0.108 Uiso 1 calc . . GR
H43B H 1.2421 1.0190 0.2675 0.108 Uiso 1 calc . . GR
H43C H 1.2026 0.9433 0.2166 0.108 Uiso 1 calc . . GR
C18 C 0.8584(3) 0.4812(3) 0.02442(17) 0.0728(12) Uani 1 d . . .
H18A H 0.9189 0.4471 0.0291 0.109 Uiso 1 calc . . GR
H18B H 0.8986 0.5430 0.0424 0.109 Uiso 1 calc . . GR
H18C H 0.8296 0.4775 -0.0114 0.109 Uiso 1 calc . . GR
C87 C 0.5943(4) 0.6236(3) 0.50073(14) 0.0717(11) Uani 1 d . . .
H87A H 0.6536 0.6697 0.4916 0.108 Uiso 1 calc . . GR
H87B H 0.6404 0.5988 0.5250 0.108 Uiso 1 calc . . GR
H87C H 0.5354 0.6491 0.5157 0.108 Uiso 1 calc . . GR
C37 C 0.9057(4) 0.8796(3) 0.09997(14) 0.0772(13) Uani 1 d . . .
H37A H 0.8272 0.8956 0.0987 0.116 Uiso 1 calc . . GR
H37B H 0.9026 0.8435 0.0671 0.116 Uiso 1 calc . . GR
H37C H 0.9761 0.9332 0.1085 0.116 Uiso 1 calc . . GR
C10 C 0.3627(4) 0.0350(2) 0.02353(13) 0.0697(12) Uani 1 d . . .
H10A H 0.3756 0.0784 0.0032 0.105 Uiso 1 calc . . GR
H10B H 0.2959 -0.0179 0.0039 0.105 Uiso 1 calc . . GR
H10C H 0.4406 0.0192 0.0333 0.105 Uiso 1 calc . . GR
C66 C 1.1907(3) 0.4938(2) 0.40758(13) 0.0612(10) Uani 1 d . . .
H66A H 1.1199 0.4758 0.4226 0.092 Uiso 1 calc . . GR
H66B H 1.2393 0.5547 0.4246 0.092 Uiso 1 calc . . GR
H66C H 1.2445 0.4548 0.4113 0.092 Uiso 1 calc . . GR
C68 C 1.2518(3) 0.5210(2) 0.32862(15) 0.0638(11) Uani 1 d . . .
H68A H 1.3027 0.4796 0.3277 0.096 Uiso 1 calc . . GR
H68B H 1.3035 0.5791 0.3492 0.096 Uiso 1 calc . . GR
H68C H 1.2197 0.5256 0.2944 0.096 Uiso 1 calc . . GR
C27 C 0.3207(3) 0.4748(2) 0.13184(13) 0.0496(8) Uani 1 d . . .
H27 H 0.3681 0.5222 0.1596 0.060 Uiso 1 calc . . R
C56 C 1.3317(3) 0.8062(3) 0.36753(14) 0.0626(10) Uani 1 d . . .
H56 H 1.4027 0.7844 0.3729 0.075 Uiso 1 calc . . R
C48 C 0.7657(3) 0.7532(2) 0.36140(12) 0.0534(9) Uani 1 d . . .
C70 C 0.9204(4) 0.2448(2) 0.23975(13) 0.0676(11) Uani 1 d . . .
H70A H 0.9593 0.2061 0.2563 0.101 Uiso 1 calc . . GR
H70B H 0.8996 0.2215 0.2033 0.101 Uiso 1 calc . . GR
H70C H 0.8438 0.2475 0.2507 0.101 Uiso 1 calc . . GR
C55 C 1.2332(3) 0.7657(2) 0.32496(14) 0.0535(9) Uani 1 d . . .
H55 H 1.2384 0.7162 0.3018 0.064 Uiso 1 calc . . R
C80 C 0.6564(4) 0.0546(2) 0.39858(16) 0.0732(12) Uani 1 d . . .
H80A H 0.7295 0.0387 0.4147 0.110 Uiso 1 calc . . GR
H80B H 0.5961 0.0020 0.3752 0.110 Uiso 1 calc . . GR
H80C H 0.6168 0.0783 0.4242 0.110 Uiso 1 calc . . GR
C21 C 0.5499(4) 0.3413(3) -0.07427(14) 0.0735(12) Uani 1 d . . .
H21A H 0.4810 0.3430 -0.0578 0.110 Uiso 1 calc . . GR
H21B H 0.5156 0.3135 -0.1101 0.110 Uiso 1 calc . . GR
H21C H 0.6022 0.4016 -0.0700 0.110 Uiso 1 calc . . GR
C9 C 0.2087(3) 0.1050(3) 0.05568(17) 0.0767(13) Uani 1 d . . .
H9A H 0.1810 0.1259 0.0858 0.115 Uiso 1 calc . . GR
H9B H 0.1415 0.0555 0.0328 0.115 Uiso 1 calc . . GR
H9C H 0.2288 0.1530 0.0388 0.115 Uiso 1 calc . . GR
C54 C 1.2247(4) 0.9100(2) 0.39291(14) 0.0585(10) Uani 1 d . . .
H54 H 1.2212 0.9604 0.4159 0.070 Uiso 1 calc . . R
C29 C 0.1838(4) 0.5761(3) 0.18037(16) 0.0809(13) Uani 1 d . . .
H29A H 0.2397 0.6161 0.1663 0.121 Uiso 1 calc . . GR
H29B H 0.2330 0.5634 0.2095 0.121 Uiso 1 calc . . GR
H29C H 0.1217 0.6040 0.1909 0.121 Uiso 1 calc . . GR
C53 C 1.1278(3) 0.8695(2) 0.35077(14) 0.0559(9) Uani 1 d . . .
H53 H 1.0583 0.8928 0.3455 0.067 Uiso 1 calc . . R
C47 C 0.7503(4) 0.5564(2) 0.27874(19) 0.0865(15) Uani 1 d . . .
H47A H 0.8334 0.5829 0.2739 0.130 Uiso 1 calc . . GR
H47B H 0.7186 0.4950 0.2591 0.130 Uiso 1 calc . . GR
H47C H 0.7565 0.5581 0.3144 0.130 Uiso 1 calc . . GR
C39 C 1.0462(4) 0.8023(3) 0.14141(17) 0.0990(17) Uani 1 d . . .
H39A H 1.1154 0.8556 0.1465 0.148 Uiso 1 calc . . GR
H39B H 1.0396 0.7615 0.1097 0.148 Uiso 1 calc . . GR
H39C H 1.0620 0.7739 0.1691 0.148 Uiso 1 calc . . GR
C46 C 0.5317(3) 0.5669(3) 0.26962(16) 0.0754(12) Uani 1 d . . .
H46A H 0.5404 0.5643 0.3049 0.113 Uiso 1 calc . . GR
H46B H 0.4965 0.5071 0.2480 0.113 Uiso 1 calc . . GR
H46C H 0.4757 0.6028 0.2614 0.113 Uiso 1 calc . . GR
C76 C 0.8229(4) 0.2029(3) 0.50617(13) 0.0715(12) Uani 1 d . . .
H76A H 0.7484 0.1517 0.4944 0.107 Uiso 1 calc . . GR
H76B H 0.8257 0.2342 0.5402 0.107 Uiso 1 calc . . GR
H76C H 0.8983 0.1831 0.5065 0.107 Uiso 1 calc . . GR
C22 C 0.5488(4) 0.1913(3) -0.06288(15) 0.0837(14) Uani 1 d . . .
H22A H 0.5963 0.1570 -0.0460 0.126 Uiso 1 calc . . GR
H22B H 0.5270 0.1667 -0.0992 0.126 Uiso 1 calc . . GR
H22C H 0.4720 0.1888 -0.0511 0.126 Uiso 1 calc . . GR
C45 C 0.6481(4) 0.6021(3) 0.20529(14) 0.0735(12) Uani 1 d . . .
H45A H 0.5997 0.6413 0.1947 0.110 Uiso 1 calc . . GR
H45B H 0.6050 0.5413 0.1863 0.110 Uiso 1 calc . . GR
H45C H 0.7318 0.6200 0.1990 0.110 Uiso 1 calc . . GR
C38 C 0.8137(5) 0.7443(3) 0.12542(15) 0.0960(17) Uani 1 d . . .
H38A H 0.8315 0.7044 0.1466 0.144 Uiso 1 calc . . GR
H38B H 0.8013 0.7150 0.0901 0.144 Uiso 1 calc . . GR
H38C H 0.7376 0.7599 0.1304 0.144 Uiso 1 calc . . GR
O8 O 1.4171(3) 0.92186(18) 0.44528(10) 0.0785(8) Uani 1 d . . .
C58 C 1.5152(4) 0.8851(3) 0.45953(16) 0.0858(14) Uani 1 d . . .
H58A H 1.5666 0.8864 0.4349 0.129 Uiso 1 calc . . GR
H58B H 1.4799 0.8240 0.4609 0.129 Uiso 1 calc . . GR
H58C H 1.5672 0.9194 0.4927 0.129 Uiso 1 calc . . GR
C50 C 0.7970(4) 0.8547(3) 0.37836(16) 0.0843(14) Uani 1 d . . .
H50A H 0.8672 0.8821 0.3652 0.127 Uiso 1 calc . . GR
H50B H 0.8200 0.8731 0.4151 0.127 Uiso 1 calc . . GR
H50C H 0.7235 0.8733 0.3655 0.127 Uiso 1 calc . . GR
C49 C 0.6550(4) 0.7123(3) 0.38243(15) 0.0802(13) Uani 1 d . . .
H49A H 0.5794 0.7252 0.3660 0.120 Uiso 1 calc . . GR
H49B H 0.6743 0.7374 0.4187 0.120 Uiso 1 calc . . GR
H49C H 0.6409 0.6483 0.3760 0.120 Uiso 1 calc . . GR
C79 C 0.7442(4) 0.0821(3) 0.32567(15) 0.0820(14) Uani 1 d . . .
H79A H 0.7669 0.1252 0.3059 0.123 Uiso 1 calc . . GR
H79B H 0.6775 0.0306 0.3044 0.123 Uiso 1 calc . . GR
H79C H 0.8178 0.0635 0.3385 0.123 Uiso 1 calc . . GR
C20 C 0.7449(4) 0.2926(4) -0.07291(16) 0.1021(17) Uani 1 d . . .
H20A H 0.7966 0.3539 -0.0649 0.153 Uiso 1 calc . . GR
H20B H 0.7174 0.2698 -0.1094 0.153 Uiso 1 calc . . GR
H20C H 0.7941 0.2568 -0.0585 0.153 Uiso 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 2.2033(8) . ?
Ni1 P1 2.1816(8) . ?
Ni1 C1 1.898(3) . ?
Ni1 S1 2.2322(8) . ?
P2 O2 1.6600(19) . ?
P2 C11 1.869(3) . ?
P2 C7 1.871(3) . ?
P1 O1 1.6595(19) . ?
P1 C15 1.861(3) . ?
P1 C19 1.866(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.394(4) . ?
C6 C5 1.385(4) . ?
C6 O2 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(4) . ?
C4 C5 1.382(4) . ?
C2 C3 1.383(4) . ?
C2 O1 1.390(3) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
Ni2 C30 1.899(3) . ?
Ni2 P3 2.1955(8) . ?
Ni2 P4 2.2024(8) . ?
Ni2 S2 2.2556(9) . ?
C30 C35 1.393(4) . ?
C30 C31 1.398(4) . ?
C35 C34 1.381(4) . ?
C35 O3 1.388(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.379(4) . ?
C33 C34 1.383(4) . ?
C31 C32 1.381(4) . ?
C31 O4 1.390(3) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
Ni3 C59 1.897(3) . ?
Ni3 S3 2.2205(8) . ?
Ni3 P6 2.2117(8) . ?
Ni3 P5 2.1831(8) . ?
C64 C59 1.391(4) . ?
C64 C63 1.379(4) . ?
C64 O6 1.388(4) . ?
C59 C60 1.394(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.379(4) . ?
C62 C63 1.390(5) . ?
C60 C61 1.384(4) . ?
C60 O5 1.389(3) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
S3 C81 1.769(3) . ?
S1 C23 1.767(3) . ?
P6 O6 1.656(2) . ?
P6 C73 1.868(3) . ?
P6 C77 1.863(3) . ?
P3 O3 1.6600(19) . ?
P3 C36 1.875(3) . ?
P3 C40 1.867(3) . ?
P4 O4 1.649(2) . ?
P4 C44 1.869(3) . ?
P4 C48 1.858(3) . ?
P5 O5 1.663(2) . ?
P5 C65 1.865(3) . ?
P5 C69 1.874(3) . ?
S2 C52 1.760(3) . ?
C11 C12 1.537(4) . ?
C11 C14 1.535(5) . ?
C11 C13 1.532(4) . ?
C7 C8 1.535(4) . ?
C7 C10 1.533(4) . ?
C7 C9 1.530(5) . ?
C15 C16 1.534(5) . ?
C15 C17 1.535(4) . ?
C15 C18 1.536(4) . ?
C19 C21 1.530(5) . ?
C19 C22 1.541(5) . ?
C19 C20 1.540(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.385(4) . ?
C82 C83 1.385(4) . ?
C81 C84 1.390(4) . ?
C86 C85 1.381(4) . ?
C86 C83 1.376(4) . ?
C86 O9 1.372(4) . ?
C85 H85 0.9500 . ?
C85 C84 1.381(4) . ?
C84 H84 0.9500 . ?
C83 H83 0.9500 . ?
O9 C87 1.424(4) . ?
O7 C28 1.370(4) . ?
O7 C29 1.398(5) . ?
C23 C26 1.375(4) . ?
C23 C24 1.393(4) . ?
C36 C37 1.525(5) . ?
C36 C39 1.534(5) . ?
C36 C38 1.517(5) . ?
C73 C75 1.530(4) . ?
C73 C74 1.540(5) . ?
C73 C76 1.548(4) . ?
C65 C67 1.532(4) . ?
C65 C66 1.538(4) . ?
C65 C68 1.538(4) . ?
C40 C41 1.534(4) . ?
C40 C42 1.535(4) . ?
C40 C43 1.533(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C28 C25 1.378(5) . ?
C28 C27 1.375(4) . ?
C44 C47 1.531(4) . ?
C44 C46 1.529(5) . ?
C44 C45 1.526(5) . ?
C77 C78 1.528(5) . ?
C77 C80 1.529(5) . ?
C77 C79 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C69 C71 1.528(4) . ?
C69 C72 1.539(4) . ?
C69 C70 1.536(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.378(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C57 C56 1.370(5) . ?
C57 C54 1.370(5) . ?
C57 O8 1.387(4) . ?
C25 H25 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C48 1.523(5) . ?
C52 C55 1.390(4) . ?
C52 C53 1.395(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C27 H27 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.398(5) . ?
C48 C50 1.548(5) . ?
C48 C49 1.538(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C55 H55 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.380(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C53 H53 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O8 C58 1.407(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
P2 Ni1 S1 104.14(3) . . ?
P1 Ni1 P2 163.61(3) . . ?
P1 Ni1 S1 92.05(3) . . ?
C1 Ni1 P2 81.76(8) . . ?
C1 Ni1 P1 81.86(8) . . ?
C1 Ni1 S1 167.33(8) . . ?
O2 P2 Ni1 104.78(7) . . ?
O2 P2 C11 98.97(12) . . ?
O2 P2 C7 99.21(13) . . ?
C11 P2 Ni1 119.00(10) . . ?
C11 P2 C7 114.01(14) . . ?
C7 P2 Ni1 116.24(11) . . ?
O1 P1 Ni1 105.62(7) . . ?
O1 P1 C15 99.82(12) . . ?
O1 P1 C19 99.50(13) . . ?
C15 P1 Ni1 116.90(11) . . ?
C15 P1 C19 114.16(16) . . ?
C19 P1 Ni1 116.92(12) . . ?
C6 C1 Ni1 122.9(2) . . ?
C6 C1 C2 114.3(2) . . ?
C2 C1 Ni1 122.6(2) . . ?
C5 C6 C1 124.3(3) . . ?
C5 C6 O2 118.6(2) . . ?
O2 C6 C1 117.0(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C3 C2 C1 124.0(3) . . ?
C3 C2 O1 118.7(2) . . ?
O1 C2 C1 117.3(2) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.0 . . ?
C30 Ni2 P3 81.76(8) . . ?
C30 Ni2 P4 81.66(8) . . ?
C30 Ni2 S2 173.38(9) . . ?
P3 Ni2 P4 163.04(3) . . ?
P3 Ni2 S2 97.13(4) . . ?
P4 Ni2 S2 98.93(4) . . ?
C35 C30 Ni2 122.7(2) . . ?
C35 C30 C31 114.6(2) . . ?
C31 C30 Ni2 122.7(2) . . ?
C34 C35 C30 123.7(3) . . ?
C34 C35 O3 118.7(2) . . ?
O3 C35 C30 117.5(2) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C31 C30 123.9(3) . . ?
C32 C31 O4 119.0(3) . . ?
O4 C31 C30 117.1(2) . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C35 C34 C33 118.5(3) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C59 Ni3 S3 169.10(9) . . ?
C59 Ni3 P6 82.09(9) . . ?
C59 Ni3 P5 82.02(9) . . ?
P6 Ni3 S3 104.32(3) . . ?
P5 Ni3 S3 91.22(3) . . ?
P5 Ni3 P6 164.07(3) . . ?
C63 C64 C59 123.9(3) . . ?
C63 C64 O6 118.7(3) . . ?
O6 C64 C59 117.4(3) . . ?
C64 C59 Ni3 122.5(2) . . ?
C64 C59 C60 114.9(3) . . ?
C60 C59 Ni3 122.6(2) . . ?
C61 C62 H62 119.4 . . ?
C61 C62 C63 121.3(3) . . ?
C63 C62 H62 119.4 . . ?
C61 C60 C59 123.9(3) . . ?
C61 C60 O5 118.7(3) . . ?
O5 C60 C59 117.4(2) . . ?
C62 C61 C60 118.0(3) . . ?
C62 C61 H61 121.0 . . ?
C60 C61 H61 121.0 . . ?
C64 C63 C62 118.1(3) . . ?
C64 C63 H63 121.0 . . ?
C62 C63 H63 121.0 . . ?
C81 S3 Ni3 115.38(10) . . ?
C23 S1 Ni1 117.15(10) . . ?
O6 P6 Ni3 104.28(8) . . ?
O6 P6 C73 98.42(14) . . ?
O6 P6 C77 100.14(14) . . ?
C73 P6 Ni3 121.14(11) . . ?
C77 P6 Ni3 115.46(11) . . ?
C77 P6 C73 112.70(15) . . ?
O3 P3 Ni2 105.28(7) . . ?
O3 P3 C36 99.89(13) . . ?
O3 P3 C40 98.51(13) . . ?
C36 P3 Ni2 116.45(11) . . ?
C40 P3 Ni2 118.53(11) . . ?
C40 P3 C36 113.80(15) . . ?
O4 P4 Ni2 105.28(8) . . ?
O4 P4 C44 100.08(14) . . ?
O4 P4 C48 98.64(14) . . ?
C44 P4 Ni2 114.67(11) . . ?
C48 P4 Ni2 120.52(12) . . ?
C48 P4 C44 113.37(16) . . ?
O5 P5 Ni3 105.41(8) . . ?
O5 P5 C65 99.03(12) . . ?
O5 P5 C69 100.71(12) . . ?
C65 P5 Ni3 116.94(11) . . ?
C65 P5 C69 113.63(15) . . ?
C69 P5 Ni3 117.26(11) . . ?
C6 O2 P2 113.32(17) . . ?
C2 O1 P1 112.46(17) . . ?
C52 S2 Ni2 113.42(11) . . ?
C31 O4 P4 113.21(18) . . ?
C12 C11 P2 113.3(2) . . ?
C14 C11 P2 104.1(2) . . ?
C14 C11 C12 108.5(3) . . ?
C13 C11 P2 111.6(2) . . ?
C13 C11 C12 109.6(3) . . ?
C13 C11 C14 109.5(3) . . ?
C8 C7 P2 112.5(2) . . ?
C10 C7 P2 103.6(2) . . ?
C10 C7 C8 108.8(3) . . ?
C9 C7 P2 111.6(2) . . ?
C9 C7 C8 110.4(3) . . ?
C9 C7 C10 109.6(3) . . ?
C16 C15 P1 104.2(2) . . ?
C16 C15 C17 109.0(3) . . ?
C16 C15 C18 109.3(3) . . ?
C17 C15 P1 111.7(2) . . ?
C17 C15 C18 109.4(3) . . ?
C18 C15 P1 113.1(2) . . ?
C35 O3 P3 112.69(17) . . ?
C21 C19 P1 112.8(2) . . ?
C21 C19 C22 108.3(3) . . ?
C21 C19 C20 109.7(3) . . ?
C22 C19 P1 104.6(2) . . ?
C22 C19 C20 109.3(3) . . ?
C20 C19 P1 111.8(3) . . ?
C64 O6 P6 113.69(19) . . ?
C81 C82 H82 118.9 . . ?
C81 C82 C83 122.3(3) . . ?
C83 C82 H82 118.9 . . ?
C82 C81 S3 123.8(2) . . ?
C82 C81 C84 117.0(3) . . ?
C84 C81 S3 119.0(2) . . ?
C60 O5 P5 112.60(17) . . ?
C83 C86 C85 119.1(3) . . ?
O9 C86 C85 115.8(3) . . ?
O9 C86 C83 125.1(3) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 C86 120.7(3) . . ?
C84 C85 H85 119.6 . . ?
C81 C84 H84 119.4 . . ?
C85 C84 C81 121.2(3) . . ?
C85 C84 H84 119.4 . . ?
C82 C83 H83 120.1 . . ?
C86 C83 C82 119.7(3) . . ?
C86 C83 H83 120.1 . . ?
C86 O9 C87 118.0(3) . . ?
C28 O7 C29 118.9(3) . . ?
C26 C23 S1 123.8(2) . . ?
C26 C23 C24 116.9(3) . . ?
C24 C23 S1 119.1(2) . . ?
C37 C36 P3 113.4(2) . . ?
C37 C36 C39 109.2(3) . . ?
C39 C36 P3 110.9(3) . . ?
C38 C36 P3 105.0(2) . . ?
C38 C36 C37 108.4(3) . . ?
C38 C36 C39 109.7(3) . . ?
C75 C73 P6 112.2(2) . . ?
C75 C73 C74 110.3(3) . . ?
C75 C73 C76 109.4(3) . . ?
C74 C73 P6 104.0(2) . . ?
C74 C73 C76 108.0(3) . . ?
C76 C73 P6 112.8(2) . . ?
C67 C65 P5 112.7(2) . . ?
C67 C65 C66 108.3(3) . . ?
C67 C65 C68 109.4(3) . . ?
C66 C65 P5 104.4(2) . . ?
C66 C65 C68 109.5(3) . . ?
C68 C65 P5 112.3(2) . . ?
C41 C40 P3 112.7(2) . . ?
C41 C40 C42 108.3(3) . . ?
C42 C40 P3 104.0(2) . . ?
C43 C40 P3 112.0(2) . . ?
C43 C40 C41 109.8(3) . . ?
C43 C40 C42 109.8(3) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O7 C28 C25 116.1(3) . . ?
O7 C28 C27 125.0(3) . . ?
C27 C28 C25 118.9(3) . . ?
C47 C44 P4 111.2(2) . . ?
C46 C44 P4 114.0(3) . . ?
C46 C44 C47 109.0(3) . . ?
C45 C44 P4 104.7(2) . . ?
C45 C44 C47 108.8(3) . . ?
C45 C44 C46 109.0(3) . . ?
C78 C77 P6 111.3(2) . . ?
C78 C77 C80 109.4(3) . . ?
C78 C77 C79 109.4(3) . . ?
C80 C77 P6 113.9(2) . . ?
C80 C77 C79 108.7(3) . . ?
C79 C77 P6 104.0(2) . . ?
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 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 C69 P5 112.7(2) . . ?
C71 C69 C72 109.7(3) . . ?
C71 C69 C70 109.2(3) . . ?
C72 C69 P5 111.6(2) . . ?
C70 C69 P5 104.8(2) . . ?
C70 C69 C72 108.7(3) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C26 H26 118.9 . . ?
C23 C26 C27 122.1(3) . . ?
C27 C26 H26 118.9 . . ?
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 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.3 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C56 C57 O8 124.8(3) . . ?
C54 C57 C56 119.7(3) . . ?
C54 C57 O8 115.5(3) . . ?
C28 C25 H25 119.6 . . ?
C24 C25 C28 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
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 . . ?
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 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C55 C52 S2 119.5(3) . . ?
C55 C52 C53 115.8(3) . . ?
C53 C52 S2 124.7(2) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C87 H87A 109.5 . . ?
O9 C87 H87B 109.5 . . ?
O9 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C51 C48 P4 111.9(2) . . ?
C51 C48 C50 109.6(3) . . ?
C51 C48 C49 109.4(3) . . ?
C50 C48 P4 104.7(2) . . ?
C49 C48 P4 112.9(3) . . ?
C49 C48 C50 108.1(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C52 C55 C56 121.9(3) . . ?
C52 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 . . ?
C57 C54 H54 120.1 . . ?
C57 C54 C53 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C53 H53 118.6 . . ?
C54 C53 C52 122.8(3) . . ?
C54 C53 H53 118.6 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C57 O8 C58 118.1(3) . . ?
O8 C58 H58A 109.5 . . ?
O8 C58 H58B 109.5 . . ?
O8 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C6 2.0(2) . . . . ?
Ni1 P2 C11 C12 -147.0(2) . . . . ?
Ni1 P2 C11 C14 -29.3(3) . . . . ?
Ni1 P2 C11 C13 88.7(2) . . . . ?
Ni1 P2 C7 C8 162.2(2) . . . . ?
Ni1 P2 C7 C10 44.8(3) . . . . ?
Ni1 P2 C7 C9 -73.0(3) . . . . ?
Ni1 P1 O1 C2 4.0(2) . . . . ?
Ni1 P1 C15 C16 45.8(2) . . . . ?
Ni1 P1 C15 C17 -71.7(3) . . . . ?
Ni1 P1 C15 C18 164.4(2) . . . . ?
Ni1 P1 C19 C21 90.8(3) . . . . ?
Ni1 P1 C19 C22 -26.7(3) . . . . ?
Ni1 P1 C19 C20 -144.9(3) . . . . ?
Ni1 C1 C6 C5 175.3(2) . . . . ?
Ni1 C1 C6 O2 -4.9(4) . . . . ?
Ni1 C1 C2 C3 -175.0(2) . . . . ?
Ni1 C1 C2 O1 4.3(4) . . . . ?
Ni1 S1 C23 C26 48.7(3) . . . . ?
Ni1 S1 C23 C24 -136.6(2) . . . . ?
P2 Ni1 P1 O1 0.61(16) . . . . ?
P2 Ni1 P1 C15 -109.30(15) . . . . ?
P2 Ni1 P1 C19 110.13(16) . . . . ?
P2 Ni1 C1 C6 4.8(2) . . . . ?
P2 Ni1 C1 C2 179.4(2) . . . . ?
P2 Ni1 S1 C23 57.93(12) . . . . ?
P1 Ni1 P2 O2 -5.41(15) . . . . ?
P1 Ni1 P2 C11 103.90(16) . . . . ?
P1 Ni1 P2 C7 -113.74(16) . . . . ?
P1 Ni1 C1 C6 -175.8(2) . . . . ?
P1 Ni1 C1 C2 -1.2(2) . . . . ?
P1 Ni1 S1 C23 -124.69(11) . . . . ?
C1 Ni1 P2 O2 -3.30(11) . . . . ?
C1 Ni1 P2 C11 106.01(14) . . . . ?
C1 Ni1 P2 C7 -111.63(14) . . . . ?
C1 Ni1 P1 O1 -1.50(11) . . . . ?
C1 Ni1 P1 C15 -111.41(14) . . . . ?
C1 Ni1 P1 C19 108.02(14) . . . . ?
C1 Ni1 S1 C23 174.5(4) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C1 C6 O2 P2 1.2(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 O1 P1 -5.3(3) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C6 C1 C2 O1 179.4(2) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 O2 -179.9(2) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C2 O1 P1 174.1(2) . . . . ?
C5 C6 O2 P2 -178.9(2) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
Ni2 C30 C35 C34 -179.4(2) . . . . ?
Ni2 C30 C35 O3 0.8(4) . . . . ?
Ni2 C30 C31 C32 179.9(3) . . . . ?
Ni2 C30 C31 O4 -0.5(4) . . . . ?
Ni2 P3 O3 C35 -2.3(2) . . . . ?
Ni2 P3 C36 C37 150.1(3) . . . . ?
Ni2 P3 C36 C39 -86.5(3) . . . . ?
Ni2 P3 C36 C38 31.9(3) . . . . ?
Ni2 P3 C40 C41 -162.39(19) . . . . ?
Ni2 P3 C40 C42 -45.4(2) . . . . ?
Ni2 P3 C40 C43 73.2(3) . . . . ?
Ni2 P4 O4 C31 0.7(2) . . . . ?
Ni2 P4 C44 C47 86.9(3) . . . . ?
Ni2 P4 C44 C46 -149.5(2) . . . . ?
Ni2 P4 C44 C45 -30.4(3) . . . . ?
Ni2 P4 C48 C51 -71.0(3) . . . . ?
Ni2 P4 C48 C50 47.6(3) . . . . ?
Ni2 P4 C48 C49 165.0(2) . . . . ?
Ni2 S2 C52 C55 -177.3(2) . . . . ?
Ni2 S2 C52 C53 3.0(3) . . . . ?
C30 Ni2 P3 O3 2.08(11) . . . . ?
C30 Ni2 P3 C36 -107.48(15) . . . . ?
C30 Ni2 P3 C40 110.93(14) . . . . ?
C30 Ni2 P4 O4 -0.71(13) . . . . ?
C30 Ni2 P4 C44 108.27(14) . . . . ?
C30 Ni2 P4 C48 -110.70(15) . . . . ?
C30 Ni2 S2 C52 173.0(8) . . . . ?
C30 C35 C34 C33 -1.3(5) . . . . ?
C30 C35 O3 P3 1.3(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C30 C31 O4 P4 -0.3(4) . . . . ?
C35 C30 C31 C32 -1.1(5) . . . . ?
C35 C30 C31 O4 178.5(2) . . . . ?
C31 C30 C35 C34 1.6(4) . . . . ?
C31 C30 C35 O3 -178.2(2) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C32 C31 O4 P4 179.4(2) . . . . ?
C34 C35 O3 P3 -178.5(2) . . . . ?
C34 C33 C32 C31 0.1(5) . . . . ?
Ni3 C59 C60 C61 -179.5(2) . . . . ?
Ni3 C59 C60 O5 0.3(4) . . . . ?
Ni3 S3 C81 C82 50.5(3) . . . . ?
Ni3 S3 C81 C84 -134.7(2) . . . . ?
Ni3 P6 O6 C64 1.3(2) . . . . ?
Ni3 P6 C73 C75 88.6(2) . . . . ?
Ni3 P6 C73 C74 -30.6(3) . . . . ?
Ni3 P6 C73 C76 -147.3(2) . . . . ?
Ni3 P6 C77 C78 -70.0(2) . . . . ?
Ni3 P6 C77 C80 165.8(2) . . . . ?
Ni3 P6 C77 C79 47.6(3) . . . . ?
Ni3 P5 O5 C60 -0.3(2) . . . . ?
Ni3 P5 C65 C67 -69.1(3) . . . . ?
Ni3 P5 C65 C66 48.2(2) . . . . ?
Ni3 P5 C65 C68 166.8(2) . . . . ?
Ni3 P5 C69 C71 93.6(3) . . . . ?
Ni3 P5 C69 C72 -142.6(2) . . . . ?
Ni3 P5 C69 C70 -25.1(3) . . . . ?
C64 C59 C60 C61 -1.4(4) . . . . ?
C64 C59 C60 O5 178.4(2) . . . . ?
C59 Ni3 S3 C81 -179.4(5) . . . . ?
C59 Ni3 P6 O6 -0.94(12) . . . . ?
C59 Ni3 P6 C73 108.35(15) . . . . ?
C59 Ni3 P6 C77 -109.75(15) . . . . ?
C59 Ni3 P5 O5 0.29(11) . . . . ?
C59 Ni3 P5 C65 -108.54(14) . . . . ?
C59 Ni3 P5 C69 111.32(14) . . . . ?
C59 C64 C63 C62 0.1(5) . . . . ?
C59 C64 O6 P6 -1.0(4) . . . . ?
C59 C60 C61 C62 0.5(5) . . . . ?
C59 C60 O5 P5 0.0(3) . . . . ?
C61 C62 C63 C64 -1.1(6) . . . . ?
C61 C60 O5 P5 179.8(2) . . . . ?
C63 C64 C59 Ni3 179.2(3) . . . . ?
C63 C64 C59 C60 1.1(5) . . . . ?
C63 C64 O6 P6 179.9(3) . . . . ?
C63 C62 C61 C60 0.8(5) . . . . ?
S3 Ni3 C59 C64 -126.2(4) . . . . ?
S3 Ni3 C59 C60 51.8(6) . . . . ?
S3 Ni3 P6 O6 170.06(10) . . . . ?
S3 Ni3 P6 C73 -80.64(13) . . . . ?
S3 Ni3 P6 C77 61.26(13) . . . . ?
S3 Ni3 P5 O5 -171.12(9) . . . . ?
S3 Ni3 P5 C65 80.05(11) . . . . ?
S3 Ni3 P5 C69 -60.09(12) . . . . ?
S3 C81 C84 C85 -174.6(2) . . . . ?
S1 Ni1 P2 O2 165.27(8) . . . . ?
S1 Ni1 P2 C11 -85.42(12) . . . . ?
S1 Ni1 P2 C7 56.94(12) . . . . ?
S1 Ni1 P1 O1 -170.35(9) . . . . ?
S1 Ni1 P1 C15 79.75(12) . . . . ?
S1 Ni1 P1 C19 -60.82(12) . . . . ?
S1 Ni1 C1 C6 -114.0(4) . . . . ?
S1 Ni1 C1 C2 60.6(5) . . . . ?
S1 C23 C26 C27 174.4(2) . . . . ?
S1 C23 C24 C25 -174.7(3) . . . . ?
P6 Ni3 C59 C64 0.6(2) . . . . ?
P6 Ni3 C59 C60 178.6(3) . . . . ?
P6 Ni3 S3 C81 55.62(12) . . . . ?
P6 Ni3 P5 O5 -3.62(16) . . . . ?
P6 Ni3 P5 C65 -112.45(16) . . . . ?
P6 Ni3 P5 C69 107.41(16) . . . . ?
P3 Ni2 C30 C35 -1.8(2) . . . . ?
P3 Ni2 C30 C31 177.1(3) . . . . ?
P3 Ni2 P4 O4 -12.99(16) . . . . ?
P3 Ni2 P4 C44 95.99(16) . . . . ?
P3 Ni2 P4 C48 -122.98(16) . . . . ?
P3 Ni2 S2 C52 93.06(12) . . . . ?
P4 Ni2 C30 C35 -178.2(2) . . . . ?
P4 Ni2 C30 C31 0.7(2) . . . . ?
P4 Ni2 P3 O3 14.36(15) . . . . ?
P4 Ni2 P3 C36 -95.20(16) . . . . ?
P4 Ni2 P3 C40 123.21(15) . . . . ?
P4 Ni2 S2 C52 -92.42(12) . . . . ?
P5 Ni3 C59 C64 -178.3(3) . . . . ?
P5 Ni3 C59 C60 -0.3(2) . . . . ?
P5 Ni3 S3 C81 -127.90(11) . . . . ?
P5 Ni3 P6 O6 2.97(17) . . . . ?
P5 Ni3 P6 C73 112.26(16) . . . . ?
P5 Ni3 P6 C77 -105.84(17) . . . . ?
O2 P2 C11 C12 -34.5(3) . . . . ?
O2 P2 C11 C14 83.2(2) . . . . ?
O2 P2 C11 C13 -158.8(2) . . . . ?
O2 P2 C7 C8 50.6(3) . . . . ?
O2 P2 C7 C10 -66.8(2) . . . . ?
O2 P2 C7 C9 175.4(2) . . . . ?
O2 C6 C5 C4 179.7(3) . . . . ?
O1 P1 C15 C16 -67.4(2) . . . . ?
O1 P1 C15 C17 175.1(2) . . . . ?
O1 P1 C15 C18 51.2(3) . . . . ?
O1 P1 C19 C21 -156.2(3) . . . . ?
O1 P1 C19 C22 86.3(3) . . . . ?
O1 P1 C19 C20 -31.9(3) . . . . ?
O1 C2 C3 C4 -179.4(3) . . . . ?
S2 Ni2 C30 C35 -82.6(8) . . . . ?
S2 Ni2 C30 C31 96.3(8) . . . . ?
S2 Ni2 P3 O3 175.50(8) . . . . ?
S2 Ni2 P3 C36 65.93(13) . . . . ?
S2 Ni2 P3 C40 -75.65(12) . . . . ?
S2 Ni2 P4 O4 -174.04(10) . . . . ?
S2 Ni2 P4 C44 -65.07(12) . . . . ?
S2 Ni2 P4 C48 75.97(13) . . . . ?
S2 C52 C55 C56 -178.6(3) . . . . ?
S2 C52 C53 C54 178.7(3) . . . . ?
O4 C31 C32 C33 -179.3(3) . . . . ?
O4 P4 C44 C47 -161.0(3) . . . . ?
O4 P4 C44 C46 -37.4(3) . . . . ?
O4 P4 C44 C45 81.7(2) . . . . ?
O4 P4 C48 C51 175.4(3) . . . . ?
O4 P4 C48 C50 -65.9(3) . . . . ?
O4 P4 C48 C49 51.5(3) . . . . ?
C11 P2 O2 C6 -121.3(2) . . . . ?
C11 P2 C7 C8 -53.6(3) . . . . ?
C11 P2 C7 C10 -170.9(2) . . . . ?
C11 P2 C7 C9 71.2(3) . . . . ?
C7 P2 O2 C6 122.4(2) . . . . ?
C7 P2 C11 C12 69.9(3) . . . . ?
C7 P2 C11 C14 -172.5(2) . . . . ?
C7 P2 C11 C13 -54.5(3) . . . . ?
C15 P1 O1 C2 125.7(2) . . . . ?
C15 P1 C19 C21 -50.8(3) . . . . ?
C15 P1 C19 C22 -168.3(2) . . . . ?
C15 P1 C19 C20 73.4(3) . . . . ?
O3 C35 C34 C33 178.6(3) . . . . ?
O3 P3 C36 C37 37.4(3) . . . . ?
O3 P3 C36 C39 160.8(3) . . . . ?
O3 P3 C36 C38 -80.8(3) . . . . ?
O3 P3 C40 C41 -49.8(2) . . . . ?
O3 P3 C40 C42 67.2(2) . . . . ?
O3 P3 C40 C43 -174.2(2) . . . . ?
C19 P1 O1 C2 -117.5(2) . . . . ?
C19 P1 C15 C16 -172.5(2) . . . . ?
C19 P1 C15 C17 69.9(3) . . . . ?
C19 P1 C15 C18 -53.9(3) . . . . ?
O6 C64 C59 Ni3 0.0(4) . . . . ?
O6 C64 C59 C60 -178.1(3) . . . . ?
O6 C64 C63 C62 179.2(3) . . . . ?
O6 P6 C73 C75 -159.0(2) . . . . ?
O6 P6 C73 C74 81.8(2) . . . . ?
O6 P6 C73 C76 -35.0(3) . . . . ?
O6 P6 C77 C78 178.7(2) . . . . ?
O6 P6 C77 C80 54.5(3) . . . . ?
O6 P6 C77 C79 -63.6(3) . . . . ?
C82 C81 C84 C85 0.5(4) . . . . ?
C81 C82 C83 C86 -1.2(5) . . . . ?
O5 C60 C61 C62 -179.3(3) . . . . ?
O5 P5 C65 C67 178.4(2) . . . . ?
O5 P5 C65 C66 -64.3(2) . . . . ?
O5 P5 C65 C68 54.3(3) . . . . ?
O5 P5 C69 C71 -152.7(2) . . . . ?
O5 P5 C69 C72 -28.9(3) . . . . ?
O5 P5 C69 C70 88.6(2) . . . . ?
C86 C85 C84 C81 0.8(5) . . . . ?
C85 C86 C83 C82 2.5(5) . . . . ?
C85 C86 O9 C87 178.7(3) . . . . ?
C83 C82 C81 S3 174.6(2) . . . . ?
C83 C82 C81 C84 -0.3(4) . . . . ?
C83 C86 C85 C84 -2.3(5) . . . . ?
C83 C86 O9 C87 -2.0(5) . . . . ?
O9 C86 C85 C84 177.1(3) . . . . ?
O9 C86 C83 C82 -176.8(3) . . . . ?
O7 C28 C25 C24 179.0(3) . . . . ?
O7 C28 C27 C26 -179.0(3) . . . . ?
C23 C26 C27 C28 -0.1(5) . . . . ?
C23 C24 C25 C28 0.2(5) . . . . ?
C36 P3 O3 C35 118.7(2) . . . . ?
C36 P3 C40 C41 55.1(3) . . . . ?
C36 P3 C40 C42 172.0(2) . . . . ?
C36 P3 C40 C43 -69.4(3) . . . . ?
C73 P6 O6 C64 -124.0(2) . . . . ?
C73 P6 C77 C78 75.0(3) . . . . ?
C73 P6 C77 C80 -49.2(3) . . . . ?
C73 P6 C77 C79 -167.3(2) . . . . ?
C65 P5 O5 C60 121.1(2) . . . . ?
C65 P5 C69 C71 -47.8(3) . . . . ?
C65 P5 C69 C72 76.0(3) . . . . ?
C65 P5 C69 C70 -166.5(2) . . . . ?
C40 P3 O3 C35 -125.1(2) . . . . ?
C40 P3 C36 C37 -66.5(3) . . . . ?
C40 P3 C36 C39 56.8(3) . . . . ?
C40 P3 C36 C38 175.3(3) . . . . ?
C44 P4 O4 C31 -118.5(2) . . . . ?
C44 P4 C48 C51 70.5(3) . . . . ?
C44 P4 C48 C50 -170.9(2) . . . . ?
C44 P4 C48 C49 -53.5(3) . . . . ?
C77 P6 O6 C64 121.0(2) . . . . ?
C77 P6 C73 C75 -54.2(3) . . . . ?
C77 P6 C73 C74 -173.4(2) . . . . ?
C77 P6 C73 C76 69.8(3) . . . . ?
C69 P5 O5 C60 -122.6(2) . . . . ?
C69 P5 C65 C67 72.4(3) . . . . ?
C69 P5 C65 C66 -170.3(2) . . . . ?
C69 P5 C65 C68 -51.7(3) . . . . ?
C26 C23 C24 C25 0.4(5) . . . . ?
C24 C23 C26 C27 -0.4(5) . . . . ?
C57 C56 C55 C52 0.3(6) . . . . ?
C57 C54 C53 C52 -0.4(6) . . . . ?
C25 C28 C27 C26 0.7(5) . . . . ?
C27 C28 C25 C24 -0.7(5) . . . . ?
C56 C57 C54 C53 1.8(6) . . . . ?
C56 C57 O8 C58 -8.8(5) . . . . ?
C48 P4 O4 C31 125.7(2) . . . . ?
C48 P4 C44 C47 -56.9(3) . . . . ?
C48 P4 C44 C46 66.7(3) . . . . ?
C48 P4 C44 C45 -174.3(2) . . . . ?
C55 C52 C53 C54 -1.0(5) . . . . ?
C54 C57 C56 C55 -1.8(6) . . . . ?
C54 C57 O8 C58 172.0(3) . . . . ?
C29 O7 C28 C25 -171.0(4) . . . . ?
C29 O7 C28 C27 8.6(5) . . . . ?
C53 C52 C55 C56 1.1(5) . . . . ?
O8 C57 C56 C55 179.1(3) . . . . ?
O8 C57 C54 C53 -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1511391'
_audit_update_record             
;
2016-10-25 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Ni O2 P2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         565.34

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   8.5294(3)
_cell_length_b                   11.3723(4)
_cell_length_c                   16.2502(5)
_cell_angle_alpha                77.6151(19)
_cell_angle_beta                 80.615(2)
_cell_angle_gamma                73.477(2)
_cell_volume                     1467.20(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.5057
_cell_measurement_theta_max      27.5965
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604

_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.72

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            111732
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         41.32
_diffrn_reflns_theta_full        41.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             19630
_reflns_number_gt                12275
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1092
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_number_reflns         19630
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.1041P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.66567(2) 0.48246(2) 0.26125(2) 0.01331(3) Uani d . . . 1 . .
C C1 0.72294(14) 0.59436(11) 0.31547(7) 0.01563(19) Uani d . . . 1 . .
C C2 0.82034(14) 0.55359(11) 0.38268(7) 0.01616(19) Uani d . . . 1 . .
C C3 0.85482(15) 0.63346(12) 0.42693(8) 0.0199(2) Uani d . . . 1 . .
H H3 0.9212 0.6017 0.4724 0.024 Uiso calc U . R 1 . .
C C4 0.78998(15) 0.76090(12) 0.40311(8) 0.0209(2) Uani d . . . 1 . .
H H4 0.813 0.8169 0.4324 0.025 Uiso calc U . R 1 . .
C C5 0.69181(16) 0.80770(11) 0.33690(8) 0.0216(2) Uani d . . . 1 . .
H H5 0.6467 0.8948 0.3209 0.026 Uiso calc U . R 1 . .
C C6 0.66173(15) 0.72350(11) 0.29495(7) 0.0182(2) Uani d . . . 1 . .
C C7 0.29834(16) 0.69533(13) 0.21065(10) 0.0294(3) Uani d . . . 1 . .
C C8 0.2240(2) 0.83565(16) 0.20929(15) 0.0519(5) Uani d . . . 1 . .
H H8A 0.104 0.8526 0.2211 0.078 Uiso calc U . R 1 . .
H H8B 0.2528 0.8821 0.1533 0.078 Uiso calc U . R 1 . .
H H8C 0.2678 0.8617 0.2526 0.078 Uiso calc U . R 1 . .
C C9 0.26058(19) 0.62476(17) 0.30030(11) 0.0398(4) Uani d . . . 1 . .
H H9A 0.3158 0.648 0.3404 0.06 Uiso calc U . R 1 . .
H H9B 0.3003 0.5348 0.301 0.06 Uiso calc U . R 1 . .
H H9C 0.1415 0.6465 0.3167 0.06 Uiso calc U . R 1 . .
C C10 0.21987(19) 0.65252(16) 0.14756(11) 0.0370(4) Uani d . . . 1 . .
H H10A 0.2757 0.5654 0.1437 0.055 Uiso calc U . R 1 . .
H H10B 0.2307 0.7048 0.0916 0.055 Uiso calc U . R 1 . .
H H10C 0.1031 0.66 0.1671 0.055 Uiso calc U . R 1 . .
C C11 0.60905(18) 0.69654(13) 0.07765(8) 0.0267(3) Uani d . . . 1 . .
C C12 0.5339(2) 0.83196(15) 0.03844(10) 0.0429(4) Uani d . . . 1 . .
H H12A 0.5947 0.8528 -0.0169 0.064 Uiso calc U . R 1 . .
H H12B 0.5403 0.8872 0.0758 0.064 Uiso calc U . R 1 . .
H H12C 0.4184 0.8427 0.0313 0.064 Uiso calc U . R 1 . .
C C13 0.7943(2) 0.67581(17) 0.07991(10) 0.0373(4) Uani d . . . 1 . .
H H13A 0.8475 0.6921 0.022 0.056 Uiso calc U . R 1 . .
H H13B 0.8418 0.5895 0.1061 0.056 Uiso calc U . R 1 . .
H H13C 0.8118 0.7326 0.1131 0.056 Uiso calc U . R 1 . .
C C14 0.5849(2) 0.60949(15) 0.02281(9) 0.0343(3) Uani d . . . 1 . .
H H14A 0.4676 0.6262 0.0171 0.051 Uiso calc U . R 1 . .
H H14B 0.6262 0.5226 0.0499 0.051 Uiso calc U . R 1 . .
H H14C 0.6456 0.6243 -0.0334 0.051 Uiso calc U . R 1 . .
C C15 0.72282(15) 0.24675(11) 0.43644(8) 0.0205(2) Uani d . . . 1 . .
C C16 0.57515(17) 0.34345(15) 0.47215(9) 0.0322(3) Uani d . . . 1 . .
H H16A 0.5046 0.3877 0.4273 0.048 Uiso calc U . R 1 . .
H H16B 0.6152 0.4032 0.4929 0.048 Uiso calc U . R 1 . .
H H16C 0.5119 0.3008 0.5189 0.048 Uiso calc U . R 1 . .
C C17 0.83062(19) 0.17746(14) 0.50772(9) 0.0300(3) Uani d . . . 1 . .
H H17A 0.7644 0.1389 0.5552 0.045 Uiso calc U . R 1 . .
H H17B 0.8746 0.2365 0.5269 0.045 Uiso calc U . R 1 . .
H H17C 0.9218 0.1127 0.4866 0.045 Uiso calc U . R 1 . .
C C18 0.6582(2) 0.15527(15) 0.40293(10) 0.0339(3) Uani d . . . 1 . .
H H18A 0.7512 0.0913 0.3823 0.051 Uiso calc U . R 1 . .
H H18B 0.5921 0.2004 0.3564 0.051 Uiso calc U . R 1 . .
H H18C 0.5899 0.1156 0.4487 0.051 Uiso calc U . R 1 . .
C C19 1.03636(15) 0.25414(12) 0.30809(8) 0.0213(2) Uani d . . . 1 . .
C C20 1.16607(17) 0.22833(16) 0.37016(10) 0.0330(3) Uani d . . . 1 . .
H H20A 1.1356 0.1745 0.4225 0.05 Uiso calc U . R 1 . .
H H20B 1.171 0.3073 0.3833 0.05 Uiso calc U . R 1 . .
H H20C 1.274 0.1868 0.3441 0.05 Uiso calc U . R 1 . .
C C21 1.03182(18) 0.13039(13) 0.28615(9) 0.0297(3) Uani d . . . 1 . .
H H21A 0.9399 0.1449 0.2529 0.045 Uiso calc U . R 1 . .
H H21B 1.0173 0.0712 0.3385 0.045 Uiso calc U . R 1 . .
H H21C 1.1353 0.0961 0.253 0.045 Uiso calc U . R 1 . .
C C22 1.08580(17) 0.34096(15) 0.22772(9) 0.0300(3) Uani d . . . 1 . .
H H22A 1.1976 0.3029 0.2042 0.045 Uiso calc U . R 1 . .
H H22B 1.0822 0.4212 0.242 0.045 Uiso calc U . R 1 . .
H H22C 1.0092 0.354 0.1858 0.045 Uiso calc U . R 1 . .
C C23 0.66910(14) 0.24649(11) 0.16440(7) 0.0174(2) Uani d . . . 1 . .
C C24 0.80932(16) 0.25478(12) 0.10733(8) 0.0226(2) Uani d . . . 1 . .
H H24 0.8383 0.3319 0.0912 0.027 Uiso calc U . R 1 . .
C C25 0.90632(18) 0.15144(14) 0.07415(8) 0.0277(3) Uani d . . . 1 . .
H H25 1.0023 0.1581 0.0365 0.033 Uiso calc U . R 1 . .
C C26 0.86442(19) 0.03874(13) 0.09543(8) 0.0292(3) Uani d . . . 1 . .
H H26 0.9317 -0.032 0.0731 0.035 Uiso calc U . R 1 . .
C C27 0.72336(19) 0.03041(12) 0.14968(8) 0.0281(3) Uani d . . . 1 . .
H H27 0.6924 -0.046 0.1635 0.034 Uiso calc U . R 1 . .
C C28 0.62689(17) 0.13250(12) 0.18398(8) 0.0228(2) Uani d . . . 1 . .
H H28 0.5308 0.1251 0.2213 0.027 Uiso calc U . R 1 . .
O O1 0.56331(12) 0.76913(8) 0.22900(6) 0.02485(19) Uani d . . . 1 . .
O O2 0.88453(10) 0.42616(8) 0.40565(5) 0.01948(16) Uani d . . . 1 . .
P P1 0.52805(4) 0.65596(3) 0.19089(2) 0.01781(6) Uani d . . . 1 . .
P P2 0.82802(3) 0.34248(3) 0.34922(2) 0.01451(5) Uani d . . . 1 . .
S S1 0.53921(4) 0.37449(3) 0.20770(2) 0.02044(6) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C1 . 1.8998(11) ?
Ni1 P1 . 2.1750(3) ?
Ni1 P2 . 2.2160(3) ?
Ni1 S1 . 2.2241(3) ?
C1 C6 . 1.3969(16) ?
C1 C2 . 1.3992(15) ?
C2 O2 . 1.3865(14) ?
C2 C3 . 1.3891(16) ?
C3 C4 . 1.3890(17) ?
C4 C5 . 1.3917(17) ?
C5 C6 . 1.3872(16) ?
C6 O1 . 1.3891(14) ?
C7 C10 . 1.536(2) ?
C7 C9 . 1.537(2) ?
C7 C8 . 1.537(2) ?
C7 P1 . 1.8708(14) ?
C11 C12 . 1.529(2) ?
C11 C13 . 1.535(2) ?
C11 C14 . 1.5397(19) ?
C11 P1 . 1.8652(14) ?
C15 C17 . 1.5335(18) ?
C15 C18 . 1.5330(19) ?
C15 C16 . 1.5427(19) ?
C15 P2 . 1.8650(12) ?
C19 C21 . 1.5361(19) ?
C19 C22 . 1.5370(19) ?
C19 C20 . 1.5426(17) ?
C19 P2 . 1.8705(12) ?
C23 C28 . 1.4008(17) ?
C23 C24 . 1.4015(17) ?
C23 S1 . 1.7633(12) ?
C24 C25 . 1.3892(19) ?
C25 C26 . 1.386(2) ?
C26 C27 . 1.385(2) ?
C27 C28 . 1.3858(19) ?
O1 P1 . 1.6592(9) ?
O2 P2 . 1.6608(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 P1 . . 81.93(4) ?
C1 Ni1 P2 . . 81.91(4) ?
P1 Ni1 P2 . . 163.811(13) ?
C1 Ni1 S1 . . 166.65(4) ?
P1 Ni1 S1 . . 90.672(12) ?
P2 Ni1 S1 . . 105.359(13) ?
C6 C1 C2 . . 114.94(10) ?
C6 C1 Ni1 . . 122.35(8) ?
C2 C1 Ni1 . . 122.58(8) ?
O2 C2 C3 . . 119.05(10) ?
O2 C2 C1 . . 117.35(10) ?
C3 C2 C1 . . 123.59(11) ?
C2 C3 C4 . . 118.43(11) ?
C3 C4 C5 . . 120.92(11) ?
C6 C5 C4 . . 118.09(11) ?
O1 C6 C5 . . 118.59(11) ?
O1 C6 C1 . . 117.38(10) ?
C5 C6 C1 . . 124.03(11) ?
C10 C7 C9 . . 109.06(13) ?
C10 C7 C8 . . 109.44(12) ?
C9 C7 C8 . . 108.69(14) ?
C10 C7 P1 . . 112.74(11) ?
C9 C7 P1 . . 105.08(9) ?
C8 C7 P1 . . 111.66(11) ?
C12 C11 C13 . . 109.62(12) ?
C12 C11 C14 . . 109.31(11) ?
C13 C11 C14 . . 108.48(13) ?
C12 C11 P1 . . 112.86(11) ?
C13 C11 P1 . . 104.21(9) ?
C14 C11 P1 . . 112.16(9) ?
C17 C15 C18 . . 110.38(11) ?
C17 C15 C16 . . 108.70(11) ?
C18 C15 C16 . . 108.84(12) ?
C17 C15 P2 . . 113.14(9) ?
C18 C15 P2 . . 111.65(9) ?
C16 C15 P2 . . 103.83(9) ?
C21 C19 C22 . . 110.26(11) ?
C21 C19 C20 . . 109.26(11) ?
C22 C19 C20 . . 108.07(11) ?
C21 C19 P2 . . 111.70(9) ?
C22 C19 P2 . . 104.59(9) ?
C20 C19 P2 . . 112.81(9) ?
C28 C23 C24 . . 117.87(11) ?
C28 C23 S1 . . 119.06(9) ?
C24 C23 S1 . . 122.98(9) ?
C25 C24 C23 . . 120.69(12) ?
C26 C25 C24 . . 120.64(13) ?
C27 C26 C25 . . 119.20(13) ?
C26 C27 C28 . . 120.61(12) ?
C27 C28 C23 . . 120.94(12) ?
C6 O1 P1 . . 112.32(7) ?
C2 O2 P2 . . 113.57(7) ?
O1 P1 C11 . . 99.54(5) ?
O1 P1 C7 . . 99.78(6) ?
C11 P1 C7 . . 114.15(7) ?
O1 P1 Ni1 . . 105.91(3) ?
C11 P1 Ni1 . . 115.85(5) ?
C7 P1 Ni1 . . 117.79(5) ?
O2 P2 C15 . . 99.44(5) ?
O2 P2 C19 . . 99.08(5) ?
C15 P2 C19 . . 113.35(6) ?
O2 P2 Ni1 . . 104.45(3) ?
C15 P2 Ni1 . . 115.62(4) ?
C19 P2 Ni1 . . 120.25(4) ?
C23 S1 Ni1 . . 115.49(4) ?

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1524922'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H46 Ni O2 P2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         579.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.7537(6)
_cell_length_b                   10.5331(3)
_cell_length_c                   15.3748(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.3046(17)
_cell_angle_gamma                90
_cell_volume                     2959.65(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6223
_cell_measurement_theta_min      2.2288
_cell_measurement_theta_max      29.0399
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240

_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            59906
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         35.20
_diffrn_reflns_theta_full        35.20
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             13126
_reflns_number_gt                9587
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0999
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         13126
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+0.2524P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.16496(7) 0.63097(13) 0.44285(9) 0.0103(2) Uani d . . . 1 . .
C C2 0.17993(7) 0.75888(13) 0.46502(10) 0.0111(2) Uani d . . . 1 . .
C C3 0.13839(8) 0.83709(13) 0.49834(10) 0.0137(2) Uani d . . . 1 . .
H H3 0.1508 0.9239 0.5124 0.016 Uiso calc U . R 1 . .
C C4 0.07799(8) 0.78389(14) 0.51049(10) 0.0142(3) Uani d . . . 1 . .
H H4 0.0487 0.8354 0.5331 0.017 Uiso calc U . R 1 . .
C C5 0.05983(7) 0.65669(14) 0.49012(10) 0.0130(2) Uani d . . . 1 . .
H H5 0.0187 0.6206 0.4986 0.016 Uiso calc U . R 1 . .
C C6 0.10362(7) 0.58442(13) 0.45711(9) 0.0107(2) Uani d . . . 1 . .
C C7 0.18560(8) 0.26967(14) 0.49799(10) 0.0145(3) Uani d . . . 1 . .
C C8 0.22581(9) 0.35188(16) 0.58527(11) 0.0231(3) Uani d . . . 1 . .
H H8A 0.1909 0.4097 0.5961 0.035 Uiso calc U . R 1 . .
H H8B 0.2641 0.4014 0.575 0.035 Uiso calc U . R 1 . .
H H8C 0.248 0.2969 0.6403 0.035 Uiso calc U . R 1 . .
C C9 0.12669(9) 0.19254(15) 0.51615(12) 0.0201(3) Uani d . . . 1 . .
H H9A 0.1023 0.1362 0.4626 0.03 Uiso calc U . R 1 . .
H H9B 0.0906 0.2503 0.5242 0.03 Uiso calc U . R 1 . .
H H9C 0.1494 0.1417 0.5733 0.03 Uiso calc U . R 1 . .
C C10 0.24113(9) 0.17950(17) 0.48244(13) 0.0246(3) Uani d . . . 1 . .
H H10A 0.2663 0.1305 0.5399 0.037 Uiso calc U . R 1 . .
H H10B 0.277 0.2291 0.467 0.037 Uiso calc U . R 1 . .
H H10C 0.2155 0.1214 0.4306 0.037 Uiso calc U . R 1 . .
C C11 0.07992(7) 0.31473(14) 0.28848(10) 0.0148(3) Uani d . . . 1 . .
C C12 0.00576(8) 0.28240(17) 0.29433(12) 0.0233(3) Uani d . . . 1 . .
H H12A -0.0151 0.3591 0.3104 0.035 Uiso calc U . R 1 . .
H H12B 0.0129 0.2177 0.3428 0.035 Uiso calc U . R 1 . .
H H12C -0.0277 0.2499 0.2335 0.035 Uiso calc U . R 1 . .
C C13 0.11005(9) 0.19505(16) 0.25852(12) 0.0218(3) Uani d . . . 1 . .
H H13A 0.0773 0.1701 0.1951 0.033 Uiso calc U . R 1 . .
H H13B 0.1133 0.1259 0.3026 0.033 Uiso calc U . R 1 . .
H H13C 0.1588 0.2129 0.2588 0.033 Uiso calc U . R 1 . .
C C14 0.06697(9) 0.41976(16) 0.21475(11) 0.0215(3) Uani d . . . 1 . .
H H14A 0.1129 0.4385 0.2069 0.032 Uiso calc U . R 1 . .
H H14B 0.0494 0.4965 0.2356 0.032 Uiso calc U . R 1 . .
H H14C 0.0303 0.3914 0.1546 0.032 Uiso calc U . R 1 . .
C C15 0.37743(7) 0.73202(14) 0.49751(10) 0.0140(3) Uani d . . . 1 . .
C C16 0.38747(9) 0.62633(16) 0.57009(11) 0.0207(3) Uani d . . . 1 . .
H H16A 0.3857 0.5435 0.5402 0.031 Uiso calc U . R 1 . .
H H16B 0.3482 0.6314 0.5943 0.031 Uiso calc U . R 1 . .
H H16C 0.4349 0.6366 0.6221 0.031 Uiso calc U . R 1 . .
C C17 0.38579(9) 0.86146(16) 0.54699(12) 0.0221(3) Uani d . . . 1 . .
H H17A 0.3502 0.8679 0.5771 0.033 Uiso calc U . R 1 . .
H H17B 0.377 0.9296 0.5006 0.033 Uiso calc U . R 1 . .
H H17C 0.4354 0.8692 0.5947 0.033 Uiso calc U . R 1 . .
C C18 0.43786(8) 0.72076(16) 0.45813(12) 0.0206(3) Uani d . . . 1 . .
H H18A 0.4858 0.7303 0.5094 0.031 Uiso calc U . R 1 . .
H H18B 0.4315 0.7875 0.4112 0.031 Uiso calc U . R 1 . .
H H18C 0.4349 0.6374 0.4286 0.031 Uiso calc U . R 1 . .
C C19 0.26757(8) 0.79296(15) 0.29522(10) 0.0157(3) Uani d . . . 1 . .
C C20 0.29678(9) 0.92905(16) 0.30905(12) 0.0222(3) Uani d . . . 1 . .
H H20A 0.3503 0.9276 0.3396 0.033 Uiso calc U . R 1 . .
H H20B 0.2764 0.9756 0.3487 0.033 Uiso calc U . R 1 . .
H H20C 0.2824 0.9711 0.2478 0.033 Uiso calc U . R 1 . .
C C21 0.29941(9) 0.71689(17) 0.23498(11) 0.0219(3) Uani d . . . 1 . .
H H21A 0.2825 0.7534 0.1717 0.033 Uiso calc U . R 1 . .
H H21B 0.2831 0.6284 0.2312 0.033 Uiso calc U . R 1 . .
H H21C 0.353 0.7201 0.2635 0.033 Uiso calc U . R 1 . .
C C22 0.18376(8) 0.79805(17) 0.24366(12) 0.0235(3) Uani d . . . 1 . .
H H22A 0.1716 0.8379 0.182 0.035 Uiso calc U . R 1 . .
H H22B 0.1625 0.8478 0.2808 0.035 Uiso calc U . R 1 . .
H H22C 0.1639 0.7116 0.2354 0.035 Uiso calc U . R 1 . .
C C23 0.36401(8) 0.41244(17) 0.35365(12) 0.0236(3) Uani d . . . 1 . .
H H23A 0.3774 0.5025 0.3507 0.028 Uiso calc U . R 1 . .
H H23B 0.3871 0.384 0.4198 0.028 Uiso calc U . R 1 . .
C C24 0.39239(7) 0.33359(14) 0.29329(11) 0.0161(3) Uani d . . . 1 . .
C C25 0.39922(8) 0.20240(15) 0.30447(11) 0.0178(3) Uani d . . . 1 . .
H H25 0.3854 0.1617 0.3504 0.021 Uiso calc U . R 1 . .
C C26 0.42611(8) 0.13069(15) 0.24874(12) 0.0200(3) Uani d . . . 1 . .
H H26 0.4305 0.0412 0.2568 0.024 Uiso calc U . R 1 . .
C C27 0.44653(8) 0.18868(17) 0.18165(12) 0.0224(3) Uani d . . . 1 . .
H H27 0.4653 0.1395 0.144 0.027 Uiso calc U . R 1 . .
C C28 0.43938(9) 0.31918(18) 0.16986(12) 0.0250(3) Uani d . . . 1 . .
H H28 0.4529 0.3597 0.1236 0.03 Uiso calc U . R 1 . .
C C29 0.41259(8) 0.39054(16) 0.22533(12) 0.0211(3) Uani d . . . 1 . .
H H29 0.4079 0.4799 0.2168 0.025 Uiso calc U . R 1 . .
Ni Ni1 0.22108(2) 0.52999(2) 0.39263(2) 0.01008(4) Uani d . . . 1 . .
O O1 0.08629(5) 0.45748(9) 0.43609(7) 0.01285(19) Uani d . . . 1 . .
O O2 0.24001(5) 0.81089(10) 0.45268(7) 0.01381(19) Uani d . . . 1 . .
P P1 0.14550(2) 0.38520(3) 0.40009(3) 0.01043(7) Uani d . . . 1 . .
P P2 0.28206(2) 0.70991(3) 0.40754(3) 0.01052(7) Uani d . . . 1 . .
S S1 0.26501(2) 0.39887(4) 0.31484(3) 0.01794(8) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.3937(19) ?
C1 C6 . 1.3995(18) ?
C1 Ni1 . 1.8989(13) ?
C2 O2 . 1.3841(16) ?
C2 C3 . 1.3904(19) ?
C3 C4 . 1.393(2) ?
C4 C5 . 1.392(2) ?
C5 C6 . 1.3851(19) ?
C6 O1 . 1.3876(16) ?
C7 C9 . 1.529(2) ?
C7 C10 . 1.537(2) ?
C7 C8 . 1.540(2) ?
C7 P1 . 1.8625(15) ?
C11 C14 . 1.534(2) ?
C11 C13 . 1.537(2) ?
C11 C12 . 1.539(2) ?
C11 P1 . 1.8672(14) ?
C15 C18 . 1.534(2) ?
C15 C16 . 1.535(2) ?
C15 C17 . 1.539(2) ?
C15 P2 . 1.8811(14) ?
C19 C21 . 1.529(2) ?
C19 C20 . 1.530(2) ?
C19 C22 . 1.542(2) ?
C19 P2 . 1.8585(15) ?
C23 C24 . 1.503(2) ?
C23 S1 . 1.8208(15) ?
C24 C29 . 1.388(2) ?
C24 C25 . 1.393(2) ?
C25 C26 . 1.390(2) ?
C26 C27 . 1.384(2) ?
C27 C28 . 1.387(2) ?
C28 C29 . 1.384(2) ?
Ni1 P1 . 2.1674(4) ?
Ni1 S1 . 2.2088(4) ?
Ni1 P2 . 2.2103(4) ?
O1 P1 . 1.6571(10) ?
O2 P2 . 1.6555(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 114.60(12) ?
C2 C1 Ni1 . . 122.59(10) ?
C6 C1 Ni1 . . 122.77(10) ?
O2 C2 C3 . . 118.20(12) ?
O2 C2 C1 . . 117.54(12) ?
C3 C2 C1 . . 124.26(12) ?
C2 C3 C4 . . 117.78(13) ?
C5 C4 C3 . . 121.18(13) ?
C6 C5 C4 . . 117.91(13) ?
C5 C6 O1 . . 118.79(12) ?
C5 C6 C1 . . 124.28(13) ?
O1 C6 C1 . . 116.93(12) ?
C9 C7 C10 . . 109.73(13) ?
C9 C7 C8 . . 108.43(13) ?
C10 C7 C8 . . 108.69(13) ?
C9 C7 P1 . . 112.02(10) ?
C10 C7 P1 . . 112.82(11) ?
C8 C7 P1 . . 104.91(10) ?
C14 C11 C13 . . 110.17(13) ?
C14 C11 C12 . . 107.88(13) ?
C13 C11 C12 . . 108.75(13) ?
C14 C11 P1 . . 104.79(10) ?
C13 C11 P1 . . 112.88(10) ?
C12 C11 P1 . . 112.21(10) ?
C18 C15 C16 . . 109.00(12) ?
C18 C15 C17 . . 108.05(12) ?
C16 C15 C17 . . 108.85(13) ?
C18 C15 P2 . . 114.35(10) ?
C16 C15 P2 . . 105.18(10) ?
C17 C15 P2 . . 111.27(10) ?
C21 C19 C20 . . 110.81(13) ?
C21 C19 C22 . . 108.37(13) ?
C20 C19 C22 . . 108.28(13) ?
C21 C19 P2 . . 111.26(11) ?
C20 C19 P2 . . 113.26(11) ?
C22 C19 P2 . . 104.52(10) ?
C24 C23 S1 . . 111.11(11) ?
C29 C24 C25 . . 118.65(14) ?
C29 C24 C23 . . 120.46(15) ?
C25 C24 C23 . . 120.89(15) ?
C26 C25 C24 . . 120.32(15) ?
C27 C26 C25 . . 120.48(15) ?
C26 C27 C28 . . 119.40(15) ?
C29 C28 C27 . . 120.11(16) ?
C28 C29 C24 . . 121.04(15) ?
C1 Ni1 P1 . . 81.52(4) ?
C1 Ni1 S1 . . 168.62(4) ?
P1 Ni1 S1 . . 90.504(15) ?
C1 Ni1 P2 . . 81.77(4) ?
P1 Ni1 P2 . . 163.143(16) ?
S1 Ni1 P2 . . 106.353(15) ?
C6 O1 P1 . . 112.17(8) ?
C2 O2 P2 . . 113.32(9) ?
O1 P1 C7 . . 99.66(6) ?
O1 P1 C11 . . 99.10(6) ?
C7 P1 C11 . . 114.64(7) ?
O1 P1 Ni1 . . 106.39(4) ?
C7 P1 Ni1 . . 114.35(5) ?
C11 P1 Ni1 . . 118.86(5) ?
O2 P2 C19 . . 99.34(6) ?
O2 P2 C15 . . 97.70(6) ?
C19 P2 C15 . . 112.52(7) ?
O2 P2 Ni1 . . 104.71(4) ?
C19 P2 Ni1 . . 114.93(5) ?
C15 P2 Ni1 . . 122.46(5) ?
C23 S1 Ni1 . . 111.56(5) ?

####################################################################### 
# 
# 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_lsj2_0m
_database_code_depnum_ccdc_archive 'CCDC 1511390'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H43 F3 Ni O2 P2 S'
_chemical_formula_sum            'C29 H43 F3 Ni O2 P2 S'
_chemical_formula_weight         633.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.1235(11)
_cell_length_b                   15.9839(15)
_cell_length_c                   18.1662(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.3393(11)
_cell_angle_gamma                90
_cell_volume                     3229.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9629
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1336.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            25291
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7541
_reflns_number_gt                5502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+1.7563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7541
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 1.1520(3) 0.6947(2) 0.89953(19) 0.0652(9) Uani 1 1 d . . . . .
H10 H 1.2283 0.7160 0.9100 0.078 Uiso 1 1 calc R U . . .
Ni1 Ni 0.76578(3) 0.58959(2) 0.84461(2) 0.03659(11) Uani 1 1 d . . . . .
P2 P 0.71665(6) 0.68323(4) 0.92711(4) 0.04252(17) Uani 1 1 d . . . . .
P1 P 0.86906(6) 0.50475(5) 0.77375(4) 0.04457(18) Uani 1 1 d . . . . .
S1 S 0.58380(7) 0.52981(5) 0.83452(4) 0.0553(2) Uani 1 1 d . . . . .
O1 O 0.84467(18) 0.72652(14) 0.95470(12) 0.0574(5) Uani 1 1 d . . . . .
O2 O 1.01015(18) 0.53556(15) 0.78352(12) 0.0609(6) Uani 1 1 d . . . . .
C7 C 0.9220(2) 0.63189(17) 0.86643(14) 0.0414(6) Uani 1 1 d . . . . .
C1 C 0.4948(2) 0.56293(17) 0.75990(14) 0.0396(5) Uani 1 1 d . . . . .
F2 F 0.1552(2) 0.6569(2) 0.59743(18) 0.1279(11) Uani 1 1 d . . . . .
C1AA C 0.3420(3) 0.6064(2) 0.64124(16) 0.0525(7) Uani 1 1 d . . . . .
C4AA C 1.0241(2) 0.60074(19) 0.83360(16) 0.0490(7) Uani 1 1 d . . . . .
C0AA C 0.4463(3) 0.6502(2) 0.65500(18) 0.0593(8) Uani 1 1 d . . . . .
C2 C 0.3863(2) 0.52052(19) 0.74631(16) 0.0469(6) Uani 1 1 d . . . . .
C12 C 0.9427(2) 0.69482(18) 0.91760(15) 0.0452(6) Uani 1 1 d . . . . .
C2AA C 1.0549(3) 0.7275(2) 0.93503(17) 0.0559(7) Uani 1 1 d . . . . .
H2AA H 1.0643 0.7702 0.9695 0.067 Uiso 1 1 calc R U . . .
F3 F 0.2221(4) 0.5625(3) 0.54141(19) 0.1749(19) Uani 1 1 d . U . . .
C6 C 0.3122(3) 0.5416(2) 0.68787(18) 0.0575(8) Uani 1 1 d . . . . .
C15 C 0.6370(3) 0.77943(19) 0.89396(18) 0.0571(7) Uani 1 1 d . . . . .
C14 C 0.8526(3) 0.5132(2) 0.67168(16) 0.0575(8) Uani 1 1 d . . . . .
C16 C 0.6610(3) 0.6426(2) 1.01661(17) 0.0595(8) Uani 1 1 d . . . . .
C21 C 0.2626(4) 0.6279(3) 0.5776(2) 0.0765(11) Uani 1 1 d . U . . .
C3 C 0.5216(3) 0.6291(2) 0.71358(17) 0.0566(8) Uani 1 1 d . . . . .
C9 C 1.1392(3) 0.6308(2) 0.84852(19) 0.0642(9) Uani 1 1 d . . . . .
H9 H 1.2054 0.6087 0.8250 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5055(3) 0.7610(3) 0.8704(2) 0.0776(11) Uani 1 1 d . . . . .
H24A H 0.4580 0.7540 0.9134 0.116 Uiso 1 1 calc R U . . .
H24B H 0.5024 0.7107 0.8416 0.116 Uiso 1 1 calc R U . . .
H24C H 0.4744 0.8068 0.8416 0.116 Uiso 1 1 calc R U . . .
C23 C 0.7295(3) 0.4813(3) 0.6443(2) 0.0827(12) Uani 1 1 d . . . . .
H23A H 0.6678 0.5041 0.6744 0.124 Uiso 1 1 calc R U . . .
H23B H 0.7279 0.4213 0.6471 0.124 Uiso 1 1 calc R U . . .
H23C H 0.7159 0.4985 0.5941 0.124 Uiso 1 1 calc R U . . .
C22 C 0.8809(4) 0.3945(2) 0.8070(2) 0.0719(10) Uani 1 1 d . . . . .
F1 F 0.3009(3) 0.6808(4) 0.5342(2) 0.218(3) Uani 1 1 d . . . . .
C32 C 0.7009(4) 0.6984(3) 1.08242(19) 0.0808(11) Uani 1 1 d . . . . .
H32A H 0.6689 0.6763 1.1270 0.121 Uiso 1 1 calc R U . . .
H32B H 0.6715 0.7543 1.0747 0.121 Uiso 1 1 calc R U . . .
H32C H 0.7871 0.6993 1.0863 0.121 Uiso 1 1 calc R U . . .
C33 C 0.5241(4) 0.6335(3) 1.0159(2) 0.0809(11) Uani 1 1 d . . . . .
H33A H 0.4984 0.6028 0.9729 0.121 Uiso 1 1 calc R U . . .
H33B H 0.4877 0.6879 1.0152 0.121 Uiso 1 1 calc R U . . .
H33C H 0.5003 0.6039 1.0592 0.121 Uiso 1 1 calc R U . . .
C34 C 0.6405(4) 0.8503(2) 0.9506(2) 0.0834(12) Uani 1 1 d . . . . .
H34A H 0.6064 0.9000 0.9290 0.125 Uiso 1 1 calc R U . . .
H34B H 0.7223 0.8610 0.9658 0.125 Uiso 1 1 calc R U . . .
H34C H 0.5950 0.8344 0.9926 0.125 Uiso 1 1 calc R U . . .
C4 C 0.9529(4) 0.4681(3) 0.6304(2) 0.0794(11) Uani 1 1 d . . . . .
H4A H 0.9463 0.4811 0.5789 0.119 Uiso 1 1 calc R U . . .
H4B H 0.9452 0.4088 0.6372 0.119 Uiso 1 1 calc R U . . .
H4C H 1.0298 0.4862 0.6495 0.119 Uiso 1 1 calc R U . . .
C5 C 0.8631(5) 0.6072(3) 0.6561(2) 0.0853(12) Uani 1 1 d . . . . .
H5A H 0.8589 0.6167 0.6039 0.128 Uiso 1 1 calc R U . . .
H5B H 0.9385 0.6276 0.6757 0.128 Uiso 1 1 calc R U . . .
H5C H 0.7983 0.6363 0.6791 0.128 Uiso 1 1 calc R U . . .
C31 C 0.7185(4) 0.5564(3) 1.0262(2) 0.0865(13) Uani 1 1 d . . . . .
H31A H 0.6988 0.5341 1.0734 0.130 Uiso 1 1 calc R U . . .
H31B H 0.8043 0.5614 1.0230 0.130 Uiso 1 1 calc R U . . .
H31C H 0.6888 0.5197 0.9881 0.130 Uiso 1 1 calc R U . . .
C35 C 0.7090(4) 0.8052(2) 0.8260(2) 0.0761(10) Uani 1 1 d . . . . .
H35A H 0.6705 0.8521 0.8023 0.114 Uiso 1 1 calc R U . . .
H35B H 0.7121 0.7592 0.7922 0.114 Uiso 1 1 calc R U . . .
H35C H 0.7893 0.8205 0.8413 0.114 Uiso 1 1 calc R U . . .
C8 C 0.9935(5) 0.3498(3) 0.7818(3) 0.1111(17) Uani 1 1 d . . . . .
H8A H 1.0626 0.3842 0.7921 0.167 Uiso 1 1 calc R U . . .
H8B H 0.9869 0.3393 0.7298 0.167 Uiso 1 1 calc R U . . .
H8C H 1.0020 0.2977 0.8076 0.167 Uiso 1 1 calc R U . . .
C11 C 0.7698(5) 0.3431(3) 0.7817(3) 0.1083(17) Uani 1 1 d . . . . .
H11A H 0.7746 0.2880 0.8026 0.162 Uiso 1 1 calc R U . . .
H11B H 0.7676 0.3391 0.7289 0.162 Uiso 1 1 calc R U . . .
H11C H 0.6981 0.3703 0.7978 0.162 Uiso 1 1 calc R U . . .
C13 C 0.8844(6) 0.4019(3) 0.8907(3) 0.115(2) Uani 1 1 d . . . . .
H13A H 0.9005 0.3480 0.9121 0.173 Uiso 1 1 calc R U . . .
H13B H 0.8082 0.4220 0.9071 0.173 Uiso 1 1 calc R U . . .
H13C H 0.9466 0.4404 0.9057 0.173 Uiso 1 1 calc R U . . .
H5 H 0.476(3) 0.694(2) 0.621(2) 0.073(11) Uiso 1 1 d . . . . .
H4 H 0.594(3) 0.658(2) 0.719(2) 0.076(11) Uiso 1 1 d . . . . .
H7 H 0.364(3) 0.4762(19) 0.7778(16) 0.048(8) Uiso 1 1 d . . . . .
H6 H 0.244(3) 0.513(2) 0.6775(19) 0.068(10) Uiso 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
C10 C2AA 1.375(5) . ?
C10 C9 1.385(5) . ?
Ni1 C7 1.898(2) . ?
Ni1 P2 2.1961(8) . ?
Ni1 P1 2.2103(8) . ?
Ni1 S1 2.2421(8) . ?
P2 O1 1.651(2) . ?
P2 C15 1.867(3) . ?
P2 C16 1.870(3) . ?
P1 O2 1.651(2) . ?
P1 C14 1.864(3) . ?
P1 C22 1.867(4) . ?
S1 C1 1.742(3) . ?
O1 C12 1.391(3) . ?
O2 C4AA 1.389(4) . ?
C7 C12 1.385(4) . ?
C7 C4AA 1.388(4) . ?
C1 C3 1.388(4) . ?
C1 C2 1.400(4) . ?
F2 C21 1.338(5) . ?
C1AA C0AA 1.373(5) . ?
C1AA C6 1.383(5) . ?
C1AA C21 1.479(4) . ?
C4AA C9 1.387(4) . ?
C0AA C3 1.381(4) . ?
C2 C6 1.371(4) . ?
C12 C2AA 1.383(4) . ?
F3 C21 1.310(5) . ?
C15 C34 1.531(5) . ?
C15 C35 1.543(5) . ?
C15 C24 1.543(5) . ?
C14 C5 1.534(5) . ?
C14 C23 1.534(5) . ?
C14 C4 1.538(5) . ?
C16 C31 1.526(5) . ?
C16 C33 1.529(5) . ?
C16 C32 1.549(5) . ?
C21 F1 1.238(5) . ?
C22 C8 1.521(6) . ?
C22 C13 1.525(6) . ?
C22 C11 1.545(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2AA C10 C9 121.7(3) . . ?
C7 Ni1 P2 81.72(8) . . ?
C7 Ni1 P1 81.62(8) . . ?
P2 Ni1 P1 163.06(3) . . ?
C7 Ni1 S1 171.66(8) . . ?
P2 Ni1 S1 96.18(3) . . ?
P1 Ni1 S1 99.87(3) . . ?
O1 P2 C15 98.75(14) . . ?
O1 P2 C16 100.51(14) . . ?
C15 P2 C16 113.73(16) . . ?
O1 P2 Ni1 105.44(8) . . ?
C15 P2 Ni1 117.70(11) . . ?
C16 P2 Ni1 116.70(11) . . ?
O2 P1 C14 98.97(14) . . ?
O2 P1 C22 100.79(16) . . ?
C14 P1 C22 113.26(17) . . ?
O2 P1 Ni1 105.08(8) . . ?
C14 P1 Ni1 119.64(11) . . ?
C22 P1 Ni1 115.14(13) . . ?
C1 S1 Ni1 115.45(9) . . ?
C12 O1 P2 112.38(17) . . ?
C4AA O2 P1 112.69(18) . . ?
C12 C7 C4AA 115.1(2) . . ?
C12 C7 Ni1 122.4(2) . . ?
C4AA C7 Ni1 122.5(2) . . ?
C3 C1 C2 117.3(2) . . ?
C3 C1 S1 125.2(2) . . ?
C2 C1 S1 117.5(2) . . ?
C0AA C1AA C6 118.9(3) . . ?
C0AA C1AA C21 120.7(3) . . ?
C6 C1AA C21 120.4(3) . . ?
O2 C4AA C7 118.1(2) . . ?
O2 C4AA C9 118.4(3) . . ?
C7 C4AA C9 123.5(3) . . ?
C1AA C0AA C3 120.7(3) . . ?
C6 C2 C1 121.2(3) . . ?
C7 C12 C2AA 124.3(3) . . ?
C7 C12 O1 118.0(2) . . ?
C2AA C12 O1 117.7(3) . . ?
C10 C2AA C12 117.6(3) . . ?
C2 C6 C1AA 120.6(3) . . ?
C34 C15 C35 109.5(3) . . ?
C34 C15 C24 109.7(3) . . ?
C35 C15 C24 109.6(3) . . ?
C34 C15 P2 112.8(3) . . ?
C35 C15 P2 103.1(2) . . ?
C24 C15 P2 111.8(2) . . ?
C5 C14 C23 109.7(3) . . ?
C5 C14 C4 108.1(3) . . ?
C23 C14 C4 109.7(3) . . ?
C5 C14 P1 104.4(2) . . ?
C23 C14 P1 111.4(2) . . ?
C4 C14 P1 113.3(2) . . ?
C31 C16 C33 109.3(3) . . ?
C31 C16 C32 108.7(3) . . ?
C33 C16 C32 109.2(3) . . ?
C31 C16 P2 105.4(2) . . ?
C33 C16 P2 112.1(2) . . ?
C32 C16 P2 112.1(2) . . ?
F1 C21 F3 110.2(4) . . ?
F1 C21 F2 105.0(4) . . ?
F3 C21 F2 96.5(4) . . ?
F1 C21 C1AA 116.7(4) . . ?
F3 C21 C1AA 113.5(4) . . ?
F2 C21 C1AA 113.0(3) . . ?
C0AA C3 C1 121.2(3) . . ?
C10 C9 C4AA 117.8(3) . . ?
C8 C22 C13 109.5(4) . . ?
C8 C22 C11 108.6(4) . . ?
C13 C22 C11 109.8(4) . . ?
C8 C22 P1 113.5(3) . . ?
C13 C22 P1 104.4(3) . . ?
C11 C22 P1 110.8(3) . . ?

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.081

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1524923'
_audit_update_record             
;
2016-12-29 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H38 Ni O2 P2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         523.26

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   12.4676(7)
_cell_length_b                   12.7321(7)
_cell_length_c                   16.5948(9)
_cell_angle_alpha                97.829(2)
_cell_angle_beta                 91.1728(19)
_cell_angle_gamma                91.620(2)
_cell_volume                     2607.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.2619
_cell_measurement_theta_max      25.8540
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            123122
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         34.44
_diffrn_reflns_theta_full        34.44
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             21852
_reflns_number_gt                13491
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1161
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.999
_refine_ls_number_reflns         21852
_refine_ls_number_parameters     636
_refine_ls_number_restraints     478
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+1.3150P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.27490(2) 0.43845(2) 0.70989(2) 0.01414(6) Uani d . . . 1.0 . .
Ni Ni2 0.24351(2) 0.03729(2) 0.25738(2) 0.01596(6) Uani d U . D 1.0 . .
C C1 0.24050(16) 0.30606(15) 0.64582(12) 0.0138(4) Uani d . . . 1.0 . .
C C2 0.14318(16) 0.28544(15) 0.60293(12) 0.0155(4) Uani d . . . 1.0 . .
C C3 0.11849(17) 0.19115(16) 0.55284(12) 0.0175(4) Uani d . . . 1.0 . .
H H3 0.0509 0.1798 0.525 0.021 Uiso calc U . R 1.0 . .
C C4 0.19556(17) 0.11362(16) 0.54446(13) 0.0186(4) Uani d . . . 1.0 . .
H H4 0.1805 0.0488 0.5099 0.022 Uiso calc U . R 1.0 . .
C C5 0.29446(17) 0.12931(16) 0.58583(12) 0.0173(4) Uani d . . . 1.0 . .
H H5 0.3469 0.0762 0.5801 0.021 Uiso calc U . R 1.0 . .
C C6 0.31387(16) 0.22477(16) 0.63564(12) 0.0153(4) Uani d . . . 1.0 . .
C C7 0.54873(16) 0.40911(17) 0.72018(13) 0.0186(4) Uani d . . . 1.0 . .
H H7 0.5595 0.4788 0.7557 0.022 Uiso calc U . R 1.0 . .
C C8 0.63835(17) 0.33695(19) 0.74139(15) 0.0257(5) Uani d . . . 1.0 . .
H H8A 0.6279 0.2668 0.7092 0.039 Uiso calc U . R 1.0 . .
H H8B 0.6365 0.33 0.7994 0.039 Uiso calc U . R 1.0 . .
H H8C 0.708 0.3679 0.7291 0.039 Uiso calc U . R 1.0 . .
C C9 0.5547(2) 0.4298(2) 0.63165(15) 0.0306(5) Uani d . . . 1.0 . .
H H9A 0.6236 0.4652 0.6233 0.046 Uiso calc U . R 1.0 . .
H H9B 0.496 0.4752 0.6195 0.046 Uiso calc U . R 1.0 . .
H H9C 0.5484 0.3622 0.5955 0.046 Uiso calc U . R 1.0 . .
C C10 0.42120(17) 0.31330(16) 0.83945(13) 0.0184(4) Uani d . . . 1.0 . .
H H10 0.4772 0.2585 0.8384 0.022 Uiso calc U . R 1.0 . .
C C11 0.31399(19) 0.2609(2) 0.85662(16) 0.0291(5) Uani d . . . 1.0 . .
H H11A 0.32 0.2309 0.9078 0.044 Uiso calc U . R 1.0 . .
H H11B 0.295 0.2042 0.8121 0.044 Uiso calc U . R 1.0 . .
H H11C 0.2582 0.3139 0.8609 0.044 Uiso calc U . R 1.0 . .
C C12 0.4530(2) 0.40357(18) 0.90693(14) 0.0250(5) Uani d . . . 1.0 . .
H H12A 0.401 0.46 0.9077 0.037 Uiso calc U . R 1.0 . .
H H12B 0.5246 0.4319 0.8968 0.037 Uiso calc U . R 1.0 . .
H H12C 0.4537 0.3767 0.9595 0.037 Uiso calc U . R 1.0 . .
C C13 0.11006(18) 0.56651(16) 0.59175(13) 0.0194(4) Uani d . . . 1.0 . .
H H13 0.038 0.5565 0.5636 0.023 Uiso calc U . R 1.0 . .
C C14 0.1959(2) 0.53873(19) 0.52833(14) 0.0292(5) Uani d . . . 1.0 . .
H H14A 0.1885 0.5833 0.485 0.044 Uiso calc U . R 1.0 . .
H H14B 0.1868 0.4639 0.5051 0.044 Uiso calc U . R 1.0 . .
H H14C 0.2673 0.5512 0.5543 0.044 Uiso calc U . R 1.0 . .
C C15 0.1236(2) 0.68239(17) 0.62994(15) 0.0259(5) Uani d . . . 1.0 . .
H H15A 0.1939 0.6938 0.6577 0.039 Uiso calc U . R 1.0 . .
H H15B 0.067 0.6994 0.6693 0.039 Uiso calc U . R 1.0 . .
H H15C 0.1186 0.7284 0.5873 0.039 Uiso calc U . R 1.0 . .
C C16 0.00904(17) 0.50525(17) 0.73856(13) 0.0192(4) Uani d . . . 1.0 . .
H H16 0.0285 0.5742 0.7728 0.023 Uiso calc U . R 1.0 . .
C C17 -0.10053(18) 0.5165(2) 0.69786(16) 0.0285(5) Uani d . . . 1.0 . .
H H17A -0.121 0.4502 0.6631 0.043 Uiso calc U . R 1.0 . .
H H17B -0.0964 0.5745 0.6647 0.043 Uiso calc U . R 1.0 . .
H H17C -0.1543 0.532 0.7397 0.043 Uiso calc U . R 1.0 . .
C C18 0.0040(2) 0.4191(2) 0.79483(15) 0.0296(5) Uani d . . . 1.0 . .
H H18A -0.0472 0.4388 0.8379 0.044 Uiso calc U . R 1.0 . .
H H18B 0.0752 0.4122 0.8193 0.044 Uiso calc U . R 1.0 . .
H H18C -0.0193 0.3513 0.7632 0.044 Uiso calc U . R 1.0 . .
C C19 0.24207(18) 0.66162(18) 0.83595(14) 0.0236(5) Uani d . . . 1.0 . .
H H19A 0.1875 0.6859 0.799 0.028 Uiso calc U . R 1.0 . .
H H19B 0.2055 0.6136 0.8695 0.028 Uiso calc U . R 1.0 . .
C C20 0.28979(18) 0.75664(17) 0.89105(13) 0.0198(4) Uani d . . . 1.0 . .
C C21 0.38242(19) 0.74965(18) 0.93795(14) 0.0251(5) Uani d . . . 1.0 . .
H H21 0.4182 0.6843 0.9345 0.03 Uiso calc U . R 1.0 . .
C C22 0.4233(2) 0.8373(2) 0.98994(15) 0.0292(5) Uani d . . . 1.0 . .
H H22 0.487 0.8317 1.0212 0.035 Uiso calc U . R 1.0 . .
C C23 0.3714(2) 0.93255(19) 0.99619(15) 0.0291(5) Uani d . . . 1.0 . .
H H23 0.399 0.9922 1.032 0.035 Uiso calc U . R 1.0 . .
C C24 0.2796(2) 0.94050(18) 0.95022(15) 0.0281(5) Uani d . . . 1.0 . .
H H24 0.2439 1.0059 0.9543 0.034 Uiso calc U . R 1.0 . .
C C25 0.23893(19) 0.85333(18) 0.89779(14) 0.0236(5) Uani d . . . 1.0 . .
H H25 0.1757 0.8598 0.8662 0.028 Uiso calc U . R 1.0 . .
C C26 0.26316(15) -0.05083(15) 0.33945(12) 0.0127(3) Uani d . . . 1.0 . .
C C27 0.18901(15) -0.13152(15) 0.35159(12) 0.0132(4) Uani d . . . 1.0 . .
C C28 0.19858(15) -0.19356(15) 0.41346(12) 0.0141(4) Uani d . . . 1.0 . .
H H28 0.1451 -0.246 0.4206 0.017 Uiso calc U . R 1.0 . .
C C29 0.28865(16) -0.17702(15) 0.46488(12) 0.0151(4) Uani d . . . 1.0 . .
H H29 0.2971 -0.2195 0.5073 0.018 Uiso calc U . R 1.0 . .
C C30 0.36714(16) -0.09924(15) 0.45560(12) 0.0144(4) Uani d . . . 1.0 . .
H H30 0.4292 -0.089 0.4903 0.017 Uiso calc U . R 1.0 . .
C C31 0.35099(15) -0.03730(14) 0.39365(12) 0.0122(3) Uani d . . . 1.0 . .
C C32 0.39474(16) 0.24841(15) 0.35538(13) 0.0168(4) Uani d . . . 1.0 . .
H H32 0.423 0.2923 0.3144 0.02 Uiso calc U . R 1.0 . .
C C33 0.4653(2) 0.27343(18) 0.43241(14) 0.0276(5) Uani d . . . 1.0 . .
H H33A 0.4651 0.3497 0.4515 0.041 Uiso calc U . R 1.0 . .
H H33B 0.5388 0.2522 0.4204 0.041 Uiso calc U . R 1.0 . .
H H33C 0.4371 0.2344 0.4748 0.041 Uiso calc U . R 1.0 . .
C C34 0.2802(2) 0.2831(2) 0.37481(17) 0.0313(6) Uani d . . . 1.0 . .
H H34A 0.2525 0.2457 0.4182 0.047 Uiso calc U . R 1.0 . .
H H34B 0.2341 0.2661 0.326 0.047 Uiso calc U . R 1.0 . .
H H34C 0.2809 0.3597 0.3926 0.047 Uiso calc U . R 1.0 . .
C C35 0.51111(17) 0.09090(16) 0.24550(13) 0.0174(4) Uani d . . . 1.0 . .
H H35 0.5012 0.1324 0.199 0.021 Uiso calc U . R 1.0 . .
C C36 0.5149(2) -0.02669(18) 0.20994(15) 0.0275(5) Uani d . . . 1.0 . .
H H36A 0.5722 -0.0364 0.1703 0.041 Uiso calc U . R 1.0 . .
H H36B 0.4459 -0.0497 0.1829 0.041 Uiso calc U . R 1.0 . .
H H36C 0.5289 -0.0691 0.2539 0.041 Uiso calc U . R 1.0 . .
C C37 0.61722(17) 0.12958(18) 0.28962(15) 0.0240(5) Uani d . . . 1.0 . .
H H37A 0.6259 0.0951 0.3386 0.036 Uiso calc U . R 1.0 . .
H H37B 0.6165 0.2066 0.3051 0.036 Uiso calc U . R 1.0 . .
H H37C 0.6771 0.1117 0.2534 0.036 Uiso calc U . R 1.0 . .
C C38 -0.02585(17) 0.00821(17) 0.26211(15) 0.0221(4) Uani d . . . 1.0 . .
H H38 -0.0334 0.0667 0.228 0.027 Uiso calc U . R 1.0 . .
C C39 -0.0144(2) 0.05844(19) 0.35145(17) 0.0321(6) Uani d . . . 1.0 . .
H H39A -0.0808 0.0936 0.3681 0.048 Uiso calc U . R 1.0 . .
H H39B 0.0455 0.1107 0.3576 0.048 Uiso calc U . R 1.0 . .
H H39C -0.0004 0.0031 0.3857 0.048 Uiso calc U . R 1.0 . .
C C40 -0.12610(17) -0.06467(19) 0.24737(16) 0.0265(5) Uani d . . . 1.0 . .
H H40A -0.1182 -0.1255 0.2771 0.04 Uiso calc U . R 1.0 . .
H H40B -0.135 -0.0898 0.1891 0.04 Uiso calc U . R 1.0 . .
H H40C -0.1892 -0.0254 0.2665 0.04 Uiso calc U . R 1.0 . .
C C41 0.07141(17) -0.14570(17) 0.13855(13) 0.0193(4) Uani d . . . 1.0 . .
H H41 0.0111 -0.1962 0.147 0.023 Uiso calc U . R 1.0 . .
C C42 0.1706(2) -0.21059(19) 0.11581(15) 0.0272(5) Uani d . . . 1.0 . .
H H42A 0.1561 -0.2575 0.0646 0.041 Uiso calc U . R 1.0 . .
H H42B 0.1876 -0.2533 0.159 0.041 Uiso calc U . R 1.0 . .
H H42C 0.2316 -0.1625 0.1093 0.041 Uiso calc U . R 1.0 . .
C C43 0.0372(2) -0.08266(19) 0.07057(14) 0.0268(5) Uani d . . . 1.0 . .
H H43A 0.0937 -0.03 0.0631 0.04 Uiso calc U . R 1.0 . .
H H43B -0.0294 -0.0465 0.0853 0.04 Uiso calc U . R 1.0 . .
H H43C 0.0254 -0.1311 0.0198 0.04 Uiso calc U . R 1.0 . .
C C44 0.2843(6) 0.2461(6) 0.1528(5) 0.0284(13) Uani d U P D 0.64(2) A 1
H H44A 0.3064 0.2855 0.2064 0.034 Uiso calc U P R 0.64(2) A 1
H H44B 0.3494 0.2167 0.1263 0.034 Uiso calc U P R 0.64(2) A 1
C C45 0.2348(6) 0.3222(5) 0.1009(4) 0.0216(10) Uani d U P D 0.64(2) A 1
C C46 0.2884(6) 0.4172(6) 0.0930(5) 0.0225(10) Uani d U P D 0.64(2) A 1
H H46 0.3559 0.433 0.1202 0.027 Uiso calc U P R 0.64(2) A 1
C C47 0.2464(7) 0.4895(5) 0.0469(5) 0.0229(11) Uani d U P D 0.64(2) A 1
H H47 0.2844 0.5545 0.0438 0.027 Uiso calc U P R 0.64(2) A 1
C C48 0.1504(7) 0.4679(5) 0.0058(5) 0.0257(11) Uani d U P D 0.64(2) A 1
H H48 0.1225 0.5167 -0.0271 0.031 Uiso calc U P R 0.64(2) A 1
C C49 0.0943(6) 0.3749(6) 0.0123(5) 0.0294(12) Uani d U P D 0.64(2) A 1
H H49 0.027 0.36 -0.0153 0.035 Uiso calc U P R 0.64(2) A 1
C C50 0.1365(6) 0.3023(6) 0.0595(5) 0.0253(12) Uani d U P D 0.64(2) A 1
H H50 0.0974 0.2382 0.0635 0.03 Uiso calc U P R 0.64(2) A 1
S S2 0.1919(5) 0.1372(5) 0.1681(4) 0.0390(11) Uani d U P D 0.64(2) A 1
C C44A 0.2973(12) 0.2286(10) 0.1378(9) 0.0306(19) Uani d U P D 0.36(2) A 2
H H44C 0.3297 0.2639 0.1898 0.037 Uiso calc U P R 0.36(2) A 2
H H44D 0.3559 0.197 0.1041 0.037 Uiso calc U P R 0.36(2) A 2
C C45A 0.2435(9) 0.3118(9) 0.0937(6) 0.0224(16) Uani d U P DG 0.36(2) A 2
C C46A 0.2866(10) 0.4149(9) 0.1052(7) 0.0233(18) Uani d U P DG 0.36(2) A 2
H H46A 0.3466 0.4327 0.141 0.028 Uiso calc U P R 0.36(2) A 2
C C47A 0.2417(13) 0.4918(7) 0.0642(9) 0.0268(19) Uani d U P DG 0.36(2) A 2
H H47A 0.2711 0.5622 0.072 0.032 Uiso calc U P R 0.36(2) A 2
C C48A 0.1538(11) 0.4657(8) 0.0117(7) 0.0273(19) Uani d U P DG 0.36(2) A 2
H H48A 0.1231 0.5183 -0.0164 0.033 Uiso calc U P R 0.36(2) A 2
C C49A 0.1108(10) 0.3627(10) 0.0001(7) 0.0295(19) Uani d U P DG 0.36(2) A 2
H H49A 0.0507 0.3449 -0.0357 0.035 Uiso calc U P R 0.36(2) A 2
C C50A 0.1556(11) 0.2858(8) 0.0412(8) 0.0286(19) Uani d U P DG 0.36(2) A 2
H H50A 0.1262 0.2154 0.0333 0.034 Uiso calc U P R 0.36(2) A 2
S S2A 0.2064(10) 0.1252(7) 0.1584(6) 0.0340(14) Uani d U P D 0.36(2) A 2
O O1 0.41154(11) 0.24159(11) 0.67888(9) 0.0179(3) Uani d . . . 1.0 . .
O O2 0.06777(11) 0.36504(11) 0.61161(9) 0.0177(3) Uani d . . . 1.0 . .
O O3 0.42567(11) 0.04425(11) 0.38517(8) 0.0150(3) Uani d . . . 1.0 . .
O O4 0.10095(11) -0.14881(11) 0.29790(9) 0.0158(3) Uani d . . . 1.0 . .
P P1 0.41502(4) 0.35684(4) 0.73853(3) 0.01461(10) Uani d . . . 1.0 . .
P P2 0.11724(4) 0.47457(4) 0.66717(3) 0.01416(10) Uani d . . . 1.0 . .
P P3 0.39255(4) 0.10890(4) 0.30861(3) 0.01319(10) Uani d . . . 1.0 . .
P P4 0.09851(4) -0.05947(4) 0.23446(3) 0.01548(10) Uani d . . D 1.0 . .
S S1 0.34344(4) 0.58814(4) 0.77520(4) 0.02126(11) Uani d . . . 1.0 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 C1 . 1.8995(19) ?
Ni1 P1 . 2.1356(6) ?
Ni1 P2 . 2.1589(6) ?
Ni1 S1 . 2.2010(6) ?
Ni2 C26 . 1.8953(19) ?
Ni2 P3 . 2.1530(6) ?
Ni2 P4 . 2.1561(6) ?
Ni2 S2A . 2.159(8) ?
Ni2 S2 . 2.179(4) ?
C1 C2 . 1.394(3) ?
C1 C6 . 1.396(3) ?
C2 C3 . 1.387(3) ?
C2 O2 . 1.397(2) ?
C3 C4 . 1.392(3) ?
C4 C5 . 1.395(3) ?
C5 C6 . 1.386(3) ?
C6 O1 . 1.397(2) ?
C7 C9 . 1.530(3) ?
C7 C8 . 1.532(3) ?
C7 P1 . 1.824(2) ?
C10 C11 . 1.526(3) ?
C10 C12 . 1.529(3) ?
C10 P1 . 1.835(2) ?
C13 C15 . 1.528(3) ?
C13 C14 . 1.531(3) ?
C13 P2 . 1.829(2) ?
C16 C17 . 1.531(3) ?
C16 C18 . 1.535(3) ?
C16 P2 . 1.829(2) ?
C19 C20 . 1.513(3) ?
C19 S1 . 1.831(2) ?
C20 C21 . 1.391(3) ?
C20 C25 . 1.393(3) ?
C21 C22 . 1.392(3) ?
C22 C23 . 1.383(4) ?
C23 C24 . 1.376(4) ?
C24 C25 . 1.390(3) ?
C26 C31 . 1.394(3) ?
C26 C27 . 1.400(3) ?
C27 C28 . 1.383(3) ?
C27 O4 . 1.393(2) ?
C28 C29 . 1.390(3) ?
C29 C30 . 1.398(3) ?
C30 C31 . 1.393(3) ?
C31 O3 . 1.398(2) ?
C32 C33 . 1.528(3) ?
C32 C34 . 1.534(3) ?
C32 P3 . 1.838(2) ?
C35 C37 . 1.534(3) ?
C35 C36 . 1.535(3) ?
C35 P3 . 1.831(2) ?
C38 C40 . 1.531(3) ?
C38 C39 . 1.535(3) ?
C38 P4 . 1.831(2) ?
C41 C43 . 1.531(3) ?
C41 C42 . 1.532(3) ?
C41 P4 . 1.826(2) ?
C44 C45 . 1.517(6) ?
C44 S2 . 1.825(6) ?
C45 C46 . 1.388(5) ?
C45 C50 . 1.392(5) ?
C46 C47 . 1.382(5) ?
C47 C48 . 1.369(6) ?
C48 C49 . 1.376(6) ?
C49 C50 . 1.398(5) ?
C44A C45A . 1.531(10) ?
C44A S2A . 1.786(10) ?
C45A C46A . 1.39 ?
C45A C50A . 1.39 ?
C46A C47A . 1.39 ?
C47A C48A . 1.39 ?
C48A C49A . 1.39 ?
C49A C50A . 1.39 ?
O1 P1 . 1.6535(15) ?
O2 P2 . 1.6591(15) ?
O3 P3 . 1.6568(14) ?
O4 P4 . 1.6523(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ni1 P1 . . 81.94(6) ?
C1 Ni1 P2 . . 81.75(6) ?
P1 Ni1 P2 . . 163.25(2) ?
C1 Ni1 S1 . . 169.79(6) ?
P1 Ni1 S1 . . 90.71(2) ?
P2 Ni1 S1 . . 105.94(2) ?
C26 Ni2 P3 . . 82.29(6) ?
C26 Ni2 P4 . . 81.63(6) ?
P3 Ni2 P4 . . 163.85(2) ?
C26 Ni2 S2A . . 173.4(3) ?
P3 Ni2 S2A . . 104.2(3) ?
P4 Ni2 S2A . . 91.9(3) ?
C26 Ni2 S2 . . 170.2(2) ?
P3 Ni2 S2 . . 105.34(13) ?
P4 Ni2 S2 . . 90.49(13) ?
C2 C1 C6 . . 115.70(18) ?
C2 C1 Ni1 . . 122.54(15) ?
C6 C1 Ni1 . . 121.68(14) ?
C3 C2 C1 . . 123.44(19) ?
C3 C2 O2 . . 119.26(18) ?
C1 C2 O2 . . 117.30(17) ?
C2 C3 C4 . . 118.11(19) ?
C3 C4 C5 . . 121.23(19) ?
C6 C5 C4 . . 117.91(19) ?
C5 C6 C1 . . 123.60(18) ?
C5 C6 O1 . . 118.98(18) ?
C1 C6 O1 . . 117.42(17) ?
C9 C7 C8 . . 111.13(19) ?
C9 C7 P1 . . 109.42(15) ?
C8 C7 P1 . . 112.98(15) ?
C11 C10 C12 . . 111.14(19) ?
C11 C10 P1 . . 109.69(15) ?
C12 C10 P1 . . 112.63(15) ?
C15 C13 C14 . . 110.50(19) ?
C15 C13 P2 . . 112.58(15) ?
C14 C13 P2 . . 108.83(15) ?
C17 C16 C18 . . 110.89(19) ?
C17 C16 P2 . . 114.17(16) ?
C18 C16 P2 . . 108.19(15) ?
C20 C19 S1 . . 112.45(16) ?
C21 C20 C25 . . 118.3(2) ?
C21 C20 C19 . . 121.7(2) ?
C25 C20 C19 . . 120.0(2) ?
C20 C21 C22 . . 120.7(2) ?
C23 C22 C21 . . 120.2(2) ?
C24 C23 C22 . . 119.7(2) ?
C23 C24 C25 . . 120.3(2) ?
C24 C25 C20 . . 120.8(2) ?
C31 C26 C27 . . 115.42(17) ?
C31 C26 Ni2 . . 122.09(14) ?
C27 C26 Ni2 . . 122.46(14) ?
C28 C27 O4 . . 119.05(17) ?
C28 C27 C26 . . 123.70(18) ?
O4 C27 C26 . . 117.25(17) ?
C27 C28 C29 . . 118.08(18) ?
C28 C29 C30 . . 121.46(18) ?
C31 C30 C29 . . 117.56(18) ?
C30 C31 C26 . . 123.72(17) ?
C30 C31 O3 . . 118.87(17) ?
C26 C31 O3 . . 117.40(16) ?
C33 C32 C34 . . 108.91(19) ?
C33 C32 P3 . . 114.83(14) ?
C34 C32 P3 . . 110.01(15) ?
C37 C35 C36 . . 111.10(18) ?
C37 C35 P3 . . 114.46(15) ?
C36 C35 P3 . . 108.24(15) ?
C40 C38 C39 . . 111.5(2) ?
C40 C38 P4 . . 113.25(15) ?
C39 C38 P4 . . 107.94(16) ?
C43 C41 C42 . . 111.59(19) ?
C43 C41 P4 . . 111.75(15) ?
C42 C41 P4 . . 109.25(15) ?
C45 C44 S2 . . 112.5(5) ?
C46 C45 C50 . . 116.9(4) ?
C46 C45 C44 . . 119.7(5) ?
C50 C45 C44 . . 123.3(5) ?
C47 C46 C45 . . 122.0(4) ?
C48 C47 C46 . . 120.3(4) ?
C47 C48 C49 . . 119.6(4) ?
C48 C49 C50 . . 120.0(4) ?
C45 C50 C49 . . 121.2(4) ?
C44 S2 Ni2 . . 115.9(3) ?
C45A C44A S2A . . 113.1(8) ?
C46A C45A C50A . . 120.0 ?
C46A C45A C44A . . 118.5(7) ?
C50A C45A C44A . . 121.5(7) ?
C45A C46A C47A . . 120.0 ?
C48A C47A C46A . . 120.0 ?
C47A C48A C49A . . 120.0 ?
C50A C49A C48A . . 120.0 ?
C49A C50A C45A . . 120.0 ?
C44A S2A Ni2 . . 119.0(6) ?
C6 O1 P1 . . 111.04(12) ?
C2 O2 P2 . . 111.43(12) ?
C31 O3 P3 . . 111.74(11) ?
C27 O4 P4 . . 111.37(12) ?
O1 P1 C7 . . 101.77(9) ?
O1 P1 C10 . . 101.06(9) ?
C7 P1 C10 . . 106.62(10) ?
O1 P1 Ni1 . . 107.13(5) ?
C7 P1 Ni1 . . 120.90(7) ?
C10 P1 Ni1 . . 116.49(7) ?
O2 P2 C16 . . 101.17(9) ?
O2 P2 C13 . . 99.77(9) ?
C16 P2 C13 . . 107.64(10) ?
O2 P2 Ni1 . . 106.75(5) ?
C16 P2 Ni1 . . 120.80(7) ?
C13 P2 Ni1 . . 117.25(8) ?
O3 P3 C35 . . 101.44(9) ?
O3 P3 C32 . . 103.53(8) ?
C35 P3 C32 . . 107.26(10) ?
O3 P3 Ni2 . . 106.47(5) ?
C35 P3 Ni2 . . 117.04(7) ?
C32 P3 Ni2 . . 118.76(7) ?
O4 P4 C41 . . 100.08(9) ?
O4 P4 C38 . . 101.71(9) ?
C41 P4 C38 . . 107.13(10) ?
O4 P4 Ni2 . . 107.07(5) ?
C41 P4 Ni2 . . 122.50(7) ?
C38 P4 Ni2 . . 115.23(7) ?
C19 S1 Ni1 . . 111.12(7) ?

