# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_170221b
_database_code_depnum_ccdc_archive 'CCDC 1576957'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 F2 Ni O3 P2 S'
_chemical_formula_weight         851.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0856(7)
_cell_length_b                   12.1478(9)
_cell_length_c                   17.3866(10)
_cell_angle_alpha                87.173(5)
_cell_angle_beta                 74.800(5)
_cell_angle_gamma                62.917(7)
_cell_volume                     2005.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      4.1010
_cell_measurement_theta_max      70.8710

_exptl_crystal_description       needle-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7807
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12166
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         66.03
_reflns_number_total             6978
_reflns_number_gt                4740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6978
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.00664(6) 0.55051(5) 0.24800(3) 0.03774(16) Uani 1 1 d . . .
S1 S 0.27675(10) 0.37315(9) 0.13210(6) 0.0447(2) Uani 1 1 d . . .
P1 P -0.01299(10) 0.37700(8) 0.25841(5) 0.0355(2) Uani 1 1 d . . .
P2 P 0.00845(10) 0.73375(8) 0.22473(6) 0.0374(2) Uani 1 1 d . . .
F1 F 0.1258(3) 0.4723(2) 0.38379(14) 0.0675(7) Uani 1 1 d . . .
F2 F 0.2354(2) 0.0517(2) 0.38561(15) 0.0678(7) Uani 1 1 d . . .
O1 O 0.2080(2) 0.4594(2) 0.20489(14) 0.0431(6) Uani 1 1 d . . .
O2 O 0.4226(3) 0.3415(2) 0.10445(18) 0.0710(9) Uani 1 1 d . . .
O3 O 0.1963(3) 0.4160(2) 0.07412(16) 0.0642(8) Uani 1 1 d . . .
C1 C 0.2694(4) 0.2333(3) 0.1633(2) 0.0380(8) Uani 1 1 d . . .
C2 C 0.1487(4) 0.2337(3) 0.2140(2) 0.0359(8) Uani 1 1 d . . .
C3 C 0.1477(4) 0.1200(3) 0.2289(2) 0.0458(9) Uani 1 1 d . . .
H3 H 0.0672 0.1183 0.2612 0.055 Uiso 1 1 calc R . .
C4 C 0.2654(4) 0.0098(3) 0.1958(2) 0.0556(11) Uani 1 1 d . . .
H4 H 0.2637 -0.0654 0.2063 0.067 Uiso 1 1 calc R . .
C5 C 0.3839(5) 0.0111(3) 0.1478(2) 0.0581(11) Uani 1 1 d . . .
H5 H 0.4633 -0.0633 0.1268 0.070 Uiso 1 1 calc R . .
C6 C 0.3866(4) 0.1227(3) 0.1305(2) 0.0536(11) Uani 1 1 d . . .
H6 H 0.4668 0.1233 0.0969 0.064 Uiso 1 1 calc R . .
C7 C -0.0721(4) 0.3476(3) 0.3624(2) 0.0384(8) Uani 1 1 d . . .
C8 C 0.0193(4) 0.2975(3) 0.4115(2) 0.0437(9) Uani 1 1 d . . .
C9 C -0.0331(5) 0.2830(4) 0.4905(2) 0.0563(11) Uani 1 1 d . . .
H9 H 0.0279 0.2489 0.5227 0.068 Uiso 1 1 calc R . .
C10 C -0.1751(5) 0.3183(4) 0.5225(2) 0.0623(12) Uani 1 1 d . . .
H10 H -0.2085 0.3056 0.5753 0.075 Uiso 1 1 calc R . .
C11 C -0.2664(4) 0.3724(3) 0.4757(2) 0.0565(11) Uani 1 1 d . . .
H11 H -0.3623 0.3992 0.4974 0.068 Uiso 1 1 calc R . .
C12 C -0.2152(4) 0.3868(3) 0.3964(2) 0.0479(10) Uani 1 1 d . . .
H12 H -0.2775 0.4234 0.3650 0.057 Uiso 1 1 calc R . .
C13 C 0.1721(4) 0.2639(4) 0.3835(2) 0.0459(9) Uani 1 1 d . . .
C14 C 0.2238(5) 0.3499(4) 0.3693(2) 0.0525(10) Uani 1 1 d . . .
C15 C 0.3621(5) 0.3229(4) 0.3421(3) 0.0658(13) Uani 1 1 d . . .
H15 H 0.3894 0.3853 0.3322 0.079 Uiso 1 1 calc R . .
C16 C 0.4597(5) 0.1998(5) 0.3299(3) 0.0745(14) Uani 1 1 d . . .
H16 H 0.5550 0.1781 0.3118 0.089 Uiso 1 1 calc R . .
C17 C 0.4175(5) 0.1076(4) 0.3445(3) 0.0657(13) Uani 1 1 d . . .
H17 H 0.4837 0.0244 0.3360 0.079 Uiso 1 1 calc R . .
C18 C 0.2773(4) 0.1412(4) 0.3715(2) 0.0529(10) Uani 1 1 d . . .
C19 C -0.1308(3) 0.3684(3) 0.2050(2) 0.0360(8) Uani 1 1 d . . .
C20 C -0.1338(4) 0.4265(3) 0.1342(2) 0.0439(9) Uani 1 1 d . . .
H20 H -0.0833 0.4713 0.1192 0.053 Uiso 1 1 calc R . .
C21 C -0.2109(4) 0.4186(3) 0.0858(2) 0.0524(10) Uani 1 1 d . . .
H21 H -0.2106 0.4567 0.0380 0.063 Uiso 1 1 calc R . .
C22 C -0.2874(4) 0.3553(4) 0.1079(2) 0.0550(11) Uani 1 1 d . . .
H22 H -0.3419 0.3522 0.0763 0.066 Uiso 1 1 calc R . .
C23 C -0.2834(4) 0.2954(4) 0.1779(3) 0.0606(12) Uani 1 1 d . . .
H23 H -0.3353 0.2518 0.1929 0.073 Uiso 1 1 calc R . .
C24 C -0.2041(4) 0.2995(3) 0.2251(2) 0.0517(10) Uani 1 1 d . . .
H24 H -0.1993 0.2561 0.2707 0.062 Uiso 1 1 calc R . .
C25 C -0.0855(4) 0.8107(3) 0.1510(2) 0.0411(9) Uani 1 1 d . . .
C26 C -0.1448(5) 0.9386(4) 0.1462(3) 0.0701(14) Uani 1 1 d . . .
H26 H -0.1444 0.9889 0.1846 0.084 Uiso 1 1 calc R . .
C27 C -0.2041(6) 0.9908(4) 0.0848(3) 0.097(2) Uani 1 1 d . . .
H27 H -0.2416 1.0761 0.0814 0.117 Uiso 1 1 calc R . .
C28 C -0.2083(5) 0.9180(5) 0.0286(3) 0.0858(17) Uani 1 1 d . . .
H28 H -0.2502 0.9541 -0.0121 0.103 Uiso 1 1 calc R . .
C29 C -0.1507(5) 0.7925(4) 0.0327(3) 0.0674(13) Uani 1 1 d . . .
H29 H -0.1528 0.7426 -0.0053 0.081 Uiso 1 1 calc R . .
C30 C -0.0893(4) 0.7400(4) 0.0934(2) 0.0526(10) Uani 1 1 d . . .
H30 H -0.0495 0.6543 0.0954 0.063 Uiso 1 1 calc R . .
C31 C 0.1859(4) 0.7160(3) 0.1800(2) 0.0402(9) Uani 1 1 d . . .
C32 C 0.2890(4) 0.6532(3) 0.2199(2) 0.0510(10) Uani 1 1 d . . .
H32 H 0.2668 0.6221 0.2687 0.061 Uiso 1 1 calc R . .
C33 C 0.4251(4) 0.6371(4) 0.1870(3) 0.0647(13) Uani 1 1 d . . .
H33 H 0.4934 0.5975 0.2143 0.078 Uiso 1 1 calc R . .
C34 C 0.4586(5) 0.6799(4) 0.1136(3) 0.0700(14) Uani 1 1 d . . .
H34 H 0.5502 0.6675 0.0910 0.084 Uiso 1 1 calc R . .
C35 C 0.3589(5) 0.7399(4) 0.0742(3) 0.0669(13) Uani 1 1 d . . .
H35 H 0.3821 0.7693 0.0249 0.080 Uiso 1 1 calc R . .
C36 C 0.2226(4) 0.7577(4) 0.1067(2) 0.0533(10) Uani 1 1 d . . .
H36 H 0.1553 0.7981 0.0789 0.064 Uiso 1 1 calc R . .
C37 C -0.0631(4) 0.8543(3) 0.3070(2) 0.0379(8) Uani 1 1 d . . .
C38 C 0.0185(4) 0.8983(3) 0.3303(2) 0.0483(10) Uani 1 1 d . . .
H38 H 0.1136 0.8661 0.3037 0.058 Uiso 1 1 calc R . .
C39 C -0.0392(5) 0.9890(4) 0.3924(2) 0.0587(11) Uani 1 1 d . . .
H39 H 0.0171 1.0179 0.4068 0.070 Uiso 1 1 calc R . .
C40 C -0.1779(5) 1.0368(4) 0.4328(2) 0.0570(11) Uani 1 1 d . . .
H40 H -0.2160 1.0977 0.4747 0.068 Uiso 1 1 calc R . .
C41 C -0.2610(4) 0.9945(3) 0.4115(2) 0.0587(12) Uani 1 1 d . . .
H41 H -0.3555 1.0264 0.4394 0.070 Uiso 1 1 calc R . .
C42 C -0.2048(4) 0.9045(3) 0.3484(2) 0.0548(11) Uani 1 1 d . . .
H42 H -0.2623 0.8774 0.3338 0.066 Uiso 1 1 calc R . .
C43 C -0.1865(4) 0.6349(3) 0.3049(2) 0.0429(9) Uani 1 1 d . . .
C44 C -0.2926(4) 0.6825(3) 0.2712(2) 0.0513(10) Uani 1 1 d . . .
H44 H -0.2735 0.6721 0.2160 0.062 Uiso 1 1 calc R . .
C45 C -0.4349(5) 0.7492(4) 0.3179(3) 0.0700(14) Uani 1 1 d . . .
H45 H -0.5076 0.7825 0.2933 0.084 Uiso 1 1 calc R . .
C46 C -0.4639(5) 0.7641(4) 0.4001(3) 0.0819(16) Uani 1 1 d . . .
H46 H -0.5564 0.8072 0.4312 0.098 Uiso 1 1 calc R . .
C47 C -0.3538(5) 0.7140(4) 0.4360(3) 0.0767(15) Uani 1 1 d . . .
H47 H -0.3726 0.7234 0.4913 0.092 Uiso 1 1 calc R . .
C48 C -0.2159(5) 0.6501(3) 0.3894(2) 0.0581(11) Uani 1 1 d . . .
H48 H -0.1425 0.6171 0.4135 0.070 Uiso 1 1 calc R . .


_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 C43 1.899(4) . ?
Ni1 O1 1.930(2) . ?
Ni1 P1 2.2096(11) . ?
Ni1 P2 2.2509(11) . ?
S1 O2 1.427(3) . ?
S1 O3 1.442(3) . ?
S1 O1 1.476(2) . ?
S1 C1 1.788(3) . ?
P1 C19 1.831(3) . ?
P1 C7 1.832(3) . ?
P1 C2 1.845(3) . ?
P2 C25 1.816(3) . ?
P2 C31 1.830(4) . ?
P2 C37 1.837(3) . ?
F1 C14 1.370(4) . ?
F2 C18 1.354(4) . ?
C1 C6 1.384(4) . ?
C1 C2 1.394(5) . ?
C2 C3 1.398(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.393(5) . ?
C7 C8 1.402(5) . ?
C8 C9 1.381(5) . ?
C8 C13 1.493(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.363(5) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(5) . ?
C17 H17 0.9300 . ?
C19 C24 1.387(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.372(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.377(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.356(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.387(5) . ?
C37 C42 1.391(5) . ?
C38 C39 1.379(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.371(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.329(5) . ?
C43 C48 1.421(5) . ?
C44 C45 1.426(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.392(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C43 Ni1 O1 171.85(14) . . ?
C43 Ni1 P1 87.47(11) . . ?
O1 Ni1 P1 91.39(7) . . ?
C43 Ni1 P2 90.01(11) . . ?
O1 Ni1 P2 92.18(7) . . ?
P1 Ni1 P2 171.84(4) . . ?
O2 S1 O3 116.7(2) . . ?
O2 S1 O1 110.99(16) . . ?
O3 S1 O1 111.26(16) . . ?
O2 S1 C1 106.05(17) . . ?
O3 S1 C1 105.62(16) . . ?
O1 S1 C1 105.24(16) . . ?
C19 P1 C7 107.27(16) . . ?
C19 P1 C2 99.92(15) . . ?
C7 P1 C2 105.10(16) . . ?
C19 P1 Ni1 114.64(11) . . ?
C7 P1 Ni1 112.71(11) . . ?
C2 P1 Ni1 115.96(12) . . ?
C25 P2 C31 103.64(17) . . ?
C25 P2 C37 104.25(16) . . ?
C31 P2 C37 103.29(16) . . ?
C25 P2 Ni1 111.18(12) . . ?
C31 P2 Ni1 112.42(11) . . ?
C37 P2 Ni1 120.42(12) . . ?
S1 O1 Ni1 123.63(15) . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 S1 116.9(3) . . ?
C2 C1 S1 122.3(3) . . ?
C1 C2 C3 118.3(3) . . ?
C1 C2 P1 123.3(3) . . ?
C3 C2 P1 118.2(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 118.9(3) . . ?
C8 C7 P1 122.4(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 C13 117.3(4) . . ?
C7 C8 C13 123.0(3) . . ?
C8 C9 C10 121.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.3(4) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C18 113.4(4) . . ?
C14 C13 C8 124.1(4) . . ?
C18 C13 C8 122.5(4) . . ?
C15 C14 F1 117.9(4) . . ?
C15 C14 C13 125.8(4) . . ?
F1 C14 C13 116.3(4) . . ?
C14 C15 C16 117.4(4) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
F2 C18 C17 119.1(4) . . ?
F2 C18 C13 117.1(4) . . ?
C17 C18 C13 123.8(4) . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P1 125.5(3) . . ?
C20 C19 P1 115.6(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 118.0(4) . . ?
C30 C25 P2 119.0(3) . . ?
C26 C25 P2 122.8(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 121.7(4) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 P2 122.4(3) . . ?
C32 C31 P2 118.7(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.6(4) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 117.8(3) . . ?
C38 C37 P2 122.7(3) . . ?
C42 C37 P2 119.5(3) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 C48 119.2(4) . . ?
C44 C43 Ni1 124.8(3) . . ?
C48 C43 Ni1 116.0(3) . . ?
C43 C44 C45 121.5(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 119.5(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 120.3(4) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?

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
C43 Ni1 P1 C19 65.06(17) . . . . ?
O1 Ni1 P1 C19 -123.01(14) . . . . ?
P2 Ni1 P1 C19 -7.1(4) . . . . ?
C43 Ni1 P1 C7 -58.03(18) . . . . ?
O1 Ni1 P1 C7 113.90(15) . . . . ?
P2 Ni1 P1 C7 -130.2(3) . . . . ?
C43 Ni1 P1 C2 -179.22(17) . . . . ?
O1 Ni1 P1 C2 -7.29(14) . . . . ?
P2 Ni1 P1 C2 108.7(3) . . . . ?
C43 Ni1 P2 C25 -72.74(18) . . . . ?
O1 Ni1 P2 C25 115.12(15) . . . . ?
P1 Ni1 P2 C25 -0.8(4) . . . . ?
C43 Ni1 P2 C31 171.57(18) . . . . ?
O1 Ni1 P2 C31 -0.57(15) . . . . ?
P1 Ni1 P2 C31 -116.5(3) . . . . ?
C43 Ni1 P2 C37 49.52(18) . . . . ?
O1 Ni1 P2 C37 -122.62(15) . . . . ?
P1 Ni1 P2 C37 121.5(3) . . . . ?
O2 S1 O1 Ni1 166.71(18) . . . . ?
O3 S1 O1 Ni1 34.9(2) . . . . ?
C1 S1 O1 Ni1 -79.0(2) . . . . ?
C43 Ni1 O1 S1 139.3(8) . . . . ?
P1 Ni1 O1 S1 57.45(17) . . . . ?
P2 Ni1 O1 S1 -115.21(16) . . . . ?
O2 S1 C1 C6 -23.0(3) . . . . ?
O3 S1 C1 C6 101.6(3) . . . . ?
O1 S1 C1 C6 -140.6(3) . . . . ?
O2 S1 C1 C2 161.3(3) . . . . ?
O3 S1 C1 C2 -74.2(3) . . . . ?
O1 S1 C1 C2 43.6(3) . . . . ?
C6 C1 C2 C3 -1.9(5) . . . . ?
S1 C1 C2 C3 173.7(3) . . . . ?
C6 C1 C2 P1 -178.6(3) . . . . ?
S1 C1 C2 P1 -3.1(4) . . . . ?
C19 P1 C2 C1 111.4(3) . . . . ?
C7 P1 C2 C1 -137.5(3) . . . . ?
Ni1 P1 C2 C1 -12.4(3) . . . . ?
C19 P1 C2 C3 -65.4(3) . . . . ?
C7 P1 C2 C3 45.7(3) . . . . ?
Ni1 P1 C2 C3 170.9(2) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
P1 C2 C3 C4 178.8(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
S1 C1 C6 C5 -175.5(3) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
C19 P1 C7 C12 -32.9(3) . . . . ?
C2 P1 C7 C12 -138.6(3) . . . . ?
Ni1 P1 C7 C12 94.2(3) . . . . ?
C19 P1 C7 C8 153.2(3) . . . . ?
C2 P1 C7 C8 47.5(3) . . . . ?
Ni1 P1 C7 C8 -79.7(3) . . . . ?
C12 C7 C8 C9 3.0(5) . . . . ?
P1 C7 C8 C9 177.0(3) . . . . ?
C12 C7 C8 C13 -173.9(3) . . . . ?
P1 C7 C8 C13 0.0(5) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C13 C8 C9 C10 176.4(4) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C9 C10 C11 C12 2.4(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C8 C7 C12 C11 -2.7(5) . . . . ?
P1 C7 C12 C11 -176.8(3) . . . . ?
C9 C8 C13 C14 -105.2(4) . . . . ?
C7 C8 C13 C14 71.8(5) . . . . ?
C9 C8 C13 C18 72.8(5) . . . . ?
C7 C8 C13 C18 -110.2(4) . . . . ?
C18 C13 C14 C15 3.4(6) . . . . ?
C8 C13 C14 C15 -178.5(4) . . . . ?
C18 C13 C14 F1 -176.9(3) . . . . ?
C8 C13 C14 F1 1.2(6) . . . . ?
F1 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 F2 179.8(4) . . . . ?
C16 C17 C18 C13 1.9(7) . . . . ?
C14 C13 C18 F2 178.8(3) . . . . ?
C8 C13 C18 F2 0.6(6) . . . . ?
C14 C13 C18 C17 -3.2(6) . . . . ?
C8 C13 C18 C17 178.6(4) . . . . ?
C7 P1 C19 C24 -27.1(4) . . . . ?
C2 P1 C19 C24 82.2(3) . . . . ?
Ni1 P1 C19 C24 -153.1(3) . . . . ?
C7 P1 C19 C20 159.7(3) . . . . ?
C2 P1 C19 C20 -90.9(3) . . . . ?
Ni1 P1 C19 C20 33.7(3) . . . . ?
C24 C19 C20 C21 1.7(5) . . . . ?
P1 C19 C20 C21 175.3(3) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C19 2.7(6) . . . . ?
C20 C19 C24 C23 -3.6(6) . . . . ?
P1 C19 C24 C23 -176.5(3) . . . . ?
C31 P2 C25 C30 91.6(3) . . . . ?
C37 P2 C25 C30 -160.6(3) . . . . ?
Ni1 P2 C25 C30 -29.3(3) . . . . ?
C31 P2 C25 C26 -83.1(4) . . . . ?
C37 P2 C25 C26 24.7(4) . . . . ?
Ni1 P2 C25 C26 155.9(3) . . . . ?
C30 C25 C26 C27 -0.5(7) . . . . ?
P2 C25 C26 C27 174.3(4) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
C27 C28 C29 C30 0.3(8) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
P2 C25 C30 C29 -175.5(3) . . . . ?
C28 C29 C30 C25 0.7(7) . . . . ?
C25 P2 C31 C36 0.5(3) . . . . ?
C37 P2 C31 C36 -108.0(3) . . . . ?
Ni1 P2 C31 C36 120.7(3) . . . . ?
C25 P2 C31 C32 -176.7(3) . . . . ?
C37 P2 C31 C32 74.8(3) . . . . ?
Ni1 P2 C31 C32 -56.5(3) . . . . ?
C36 C31 C32 C33 2.0(5) . . . . ?
P2 C31 C32 C33 179.3(3) . . . . ?
C31 C32 C33 C34 -2.0(6) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 -0.7(7) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
P2 C31 C36 C35 -178.6(3) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?
C25 P2 C37 C38 -116.8(3) . . . . ?
C31 P2 C37 C38 -8.7(3) . . . . ?
Ni1 P2 C37 C38 117.7(3) . . . . ?
C25 P2 C37 C42 63.3(3) . . . . ?
C31 P2 C37 C42 171.4(3) . . . . ?
Ni1 P2 C37 C42 -62.2(3) . . . . ?
C42 C37 C38 C39 -0.1(6) . . . . ?
P2 C37 C38 C39 179.9(3) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C40 C41 C42 C37 1.1(6) . . . . ?
C38 C37 C42 C41 -0.7(6) . . . . ?
P2 C37 C42 C41 179.2(3) . . . . ?
O1 Ni1 C43 C44 -172.8(7) . . . . ?
P1 Ni1 C43 C44 -90.7(3) . . . . ?
P2 Ni1 C43 C44 81.6(3) . . . . ?
O1 Ni1 C43 C48 9.3(11) . . . . ?
P1 Ni1 C43 C48 91.4(3) . . . . ?
P2 Ni1 C43 C48 -96.4(3) . . . . ?
C48 C43 C44 C45 0.5(6) . . . . ?
Ni1 C43 C44 C45 -177.4(3) . . . . ?
C43 C44 C45 C46 -0.6(7) . . . . ?
C44 C45 C46 C47 0.2(7) . . . . ?
C45 C46 C47 C48 0.2(8) . . . . ?
C46 C47 C48 C43 -0.3(7) . . . . ?
C44 C43 C48 C47 0.0(6) . . . . ?
Ni1 C43 C48 C47 178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.345
_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_170226e
_database_code_depnum_ccdc_archive 'CCDC 1576958'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H80 Cl4 Ni2 O6 P4 S2'
_chemical_formula_weight         1800.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.0906(10)
_cell_length_b                   18.6539(12)
_cell_length_c                   21.9850(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.088(3)
_cell_angle_gamma                90.00
_cell_volume                     4152.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2451
_cell_measurement_theta_min      3.2270
_cell_measurement_theta_max      71.7690

_exptl_crystal_description       needle-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14900
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         66.04
_reflns_number_total             7239
_reflns_number_gt                4652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64523(6) 0.85637(4) 0.30305(3) 0.0349(2) Uani 1 1 d . . .
Cl1 Cl 0.9656(2) 0.53689(13) 0.38808(12) 0.1377(9) Uani 1 1 d . A .
Cl2 Cl 0.9080(9) 0.4602(13) 0.2675(5) 0.159(5) Uani 0.74(5) 1 d P A 1
Cl2' Cl 0.935(3) 0.507(4) 0.2524(16) 0.159(15) Uani 0.26(5) 1 d P A 2
O1 O 0.4915(3) 0.91736(16) 0.28849(13) 0.0412(7) Uani 1 1 d . . .
O2 O 0.6410(3) 0.99914(17) 0.37004(15) 0.0489(8) Uani 1 1 d . . .
O3 O 0.4063(3) 1.02726(17) 0.31462(15) 0.0528(8) Uani 1 1 d . . .
P1 P 0.68352(10) 0.82993(6) 0.40778(5) 0.0319(3) Uani 1 1 d . . .
P2 P 0.61690(11) 0.86472(6) 0.19524(5) 0.0348(3) Uani 1 1 d . . .
S1 S 0.50720(10) 0.97329(6) 0.33989(5) 0.0375(3) Uani 1 1 d . . .
C1 C 0.4805(4) 0.9261(2) 0.40404(19) 0.0342(9) Uani 1 1 d . . .
C2 C 0.5575(4) 0.8658(2) 0.43418(19) 0.0330(9) Uani 1 1 d . . .
C3 C 0.5361(4) 0.8335(2) 0.4861(2) 0.0415(11) Uani 1 1 d . . .
H3 H 0.5851 0.7931 0.5067 0.050 Uiso 1 1 calc R . .
C4 C 0.4442(5) 0.8597(3) 0.5079(2) 0.0492(12) Uani 1 1 d . . .
H4 H 0.4335 0.8382 0.5435 0.059 Uiso 1 1 calc R . .
C5 C 0.3678(5) 0.9186(3) 0.4763(2) 0.0492(12) Uani 1 1 d . . .
H5 H 0.3044 0.9360 0.4900 0.059 Uiso 1 1 calc R . .
C6 C 0.3863(4) 0.9511(2) 0.4246(2) 0.0412(11) Uani 1 1 d . . .
H6 H 0.3346 0.9904 0.4033 0.049 Uiso 1 1 calc R . .
C7 C 0.6856(4) 0.7335(2) 0.42508(19) 0.0344(10) Uani 1 1 d . . .
C8 C 0.6050(4) 0.6841(2) 0.3775(2) 0.0382(10) Uani 1 1 d . . .
C9 C 0.6217(5) 0.6112(3) 0.3931(2) 0.0519(12) Uani 1 1 d . . .
H9 H 0.5699 0.5780 0.3618 0.062 Uiso 1 1 calc R . .
C10 C 0.7127(5) 0.5871(3) 0.4538(3) 0.0586(14) Uani 1 1 d . . .
H10 H 0.7231 0.5381 0.4624 0.070 Uiso 1 1 calc R . .
C11 C 0.7877(5) 0.6349(3) 0.5013(2) 0.0561(13) Uani 1 1 d . . .
H11 H 0.8467 0.6190 0.5429 0.067 Uiso 1 1 calc R . .
C12 C 0.7745(5) 0.7072(3) 0.4866(2) 0.0468(12) Uani 1 1 d . . .
H12 H 0.8266 0.7395 0.5188 0.056 Uiso 1 1 calc R . .
C13 C 0.4997(4) 0.7035(2) 0.3118(2) 0.0419(11) Uani 1 1 d . . .
C14 C 0.4016(4) 0.7528(2) 0.3064(2) 0.0490(12) Uani 1 1 d . . .
H14 H 0.4065 0.7780 0.3439 0.059 Uiso 1 1 calc R . .
C15 C 0.2982(5) 0.7642(3) 0.2465(2) 0.0571(14) Uani 1 1 d . . .
H15 H 0.2341 0.7979 0.2435 0.069 Uiso 1 1 calc R . .
C16 C 0.2870(5) 0.7268(3) 0.1904(2) 0.0592(14) Uani 1 1 d . . .
H16 H 0.2155 0.7347 0.1500 0.071 Uiso 1 1 calc R . .
C17 C 0.3820(5) 0.6779(3) 0.1947(2) 0.0546(13) Uani 1 1 d . . .
H17 H 0.3749 0.6524 0.1570 0.066 Uiso 1 1 calc R . .
C18 C 0.4881(4) 0.6661(3) 0.2543(2) 0.0472(11) Uani 1 1 d . . .
H18 H 0.5527 0.6331 0.2566 0.057 Uiso 1 1 calc R . .
C19 C 0.8358(4) 0.8647(2) 0.47318(18) 0.0344(10) Uani 1 1 d . . .
C20 C 0.8311(5) 0.9224(2) 0.5113(2) 0.0463(11) Uani 1 1 d . . .
H20 H 0.7499 0.9421 0.5052 0.056 Uiso 1 1 calc R . .
C21 C 0.9459(5) 0.9512(3) 0.5586(2) 0.0590(14) Uani 1 1 d . . .
H21 H 0.9406 0.9900 0.5839 0.071 Uiso 1 1 calc R . .
C22 C 1.0668(5) 0.9238(3) 0.5688(2) 0.0590(14) Uani 1 1 d . . .
H22 H 1.1437 0.9437 0.6004 0.071 Uiso 1 1 calc R . .
C23 C 1.0720(4) 0.8659(3) 0.5312(2) 0.0557(14) Uani 1 1 d . . .
H23 H 1.1536 0.8464 0.5378 0.067 Uiso 1 1 calc R . .
C24 C 0.9585(4) 0.8363(3) 0.4836(2) 0.0459(11) Uani 1 1 d . . .
H24 H 0.9642 0.7973 0.4586 0.055 Uiso 1 1 calc R . .
C25 C 0.6623(4) 0.9527(2) 0.1747(2) 0.0408(10) Uani 1 1 d . . .
C26 C 0.6477(5) 0.9683(3) 0.1102(2) 0.0552(13) Uani 1 1 d . . .
H26 H 0.6147 0.9337 0.0770 0.066 Uiso 1 1 calc R . .
C27 C 0.6823(6) 1.0351(3) 0.0953(3) 0.0736(17) Uani 1 1 d . . .
H27 H 0.6729 1.0453 0.0522 0.088 Uiso 1 1 calc R . .
C28 C 0.7301(6) 1.0861(3) 0.1437(3) 0.0721(17) Uani 1 1 d . . .
H28 H 0.7530 1.1310 0.1333 0.087 Uiso 1 1 calc R . .
C29 C 0.7447(5) 1.0721(3) 0.2071(3) 0.0628(15) Uani 1 1 d . . .
H29 H 0.7786 1.1070 0.2399 0.075 Uiso 1 1 calc R . .
C30 C 0.7089(4) 1.0055(3) 0.2227(2) 0.0497(12) Uani 1 1 d . . .
H30 H 0.7163 0.9964 0.2657 0.060 Uiso 1 1 calc R . .
C31 C 0.4508(4) 0.8544(2) 0.1286(2) 0.0398(10) Uani 1 1 d . . .
C32 C 0.3447(5) 0.8852(3) 0.1358(2) 0.0545(13) Uani 1 1 d . . .
H32 H 0.3579 0.9093 0.1750 0.065 Uiso 1 1 calc R . .
C33 C 0.2182(5) 0.8809(3) 0.0856(3) 0.0689(16) Uani 1 1 d . . .
H33 H 0.1479 0.9030 0.0909 0.083 Uiso 1 1 calc R . .
C34 C 0.1974(6) 0.8444(3) 0.0285(3) 0.0677(17) Uani 1 1 d . . .
H34 H 0.1124 0.8400 -0.0046 0.081 Uiso 1 1 calc R . .
C35 C 0.3011(6) 0.8144(3) 0.0201(3) 0.0682(16) Uani 1 1 d . . .
H35 H 0.2870 0.7904 -0.0193 0.082 Uiso 1 1 calc R . .
C36 C 0.4278(5) 0.8191(3) 0.0698(2) 0.0572(14) Uani 1 1 d . . .
H36 H 0.4979 0.7983 0.0634 0.069 Uiso 1 1 calc R . .
C37 C 0.7178(4) 0.8020(2) 0.1728(2) 0.0391(10) Uani 1 1 d . . .
C38 C 0.6840(5) 0.7290(3) 0.1655(2) 0.0475(12) Uani 1 1 d . . .
H38 H 0.6055 0.7140 0.1673 0.057 Uiso 1 1 calc R . .
C39 C 0.7666(6) 0.6794(3) 0.1559(2) 0.0621(15) Uani 1 1 d . . .
H39 H 0.7424 0.6314 0.1500 0.074 Uiso 1 1 calc R . .
C40 C 0.8848(6) 0.7007(3) 0.1550(2) 0.0660(16) Uani 1 1 d . . .
H40 H 0.9411 0.6670 0.1493 0.079 Uiso 1 1 calc R . .
C41 C 0.9193(5) 0.7727(3) 0.1626(2) 0.0599(14) Uani 1 1 d . . .
H41 H 0.9989 0.7874 0.1620 0.072 Uiso 1 1 calc R . .
C42 C 0.8359(4) 0.8219(3) 0.1711(2) 0.0471(12) Uani 1 1 d . . .
H42 H 0.8597 0.8700 0.1758 0.057 Uiso 1 1 calc R . .
C43 C 0.8158(4) 0.8191(3) 0.32267(19) 0.0395(11) Uani 1 1 d . . .
C44 C 0.9155(4) 0.8718(3) 0.3363(2) 0.0480(12) Uani 1 1 d . . .
H44 H 0.8936 0.9200 0.3359 0.058 Uiso 1 1 calc R . .
C45 C 1.0436(5) 0.8531(3) 0.3499(2) 0.0560(14) Uani 1 1 d . . .
H45 H 1.1071 0.8887 0.3577 0.067 Uiso 1 1 calc R . .
C46 C 1.0789(5) 0.7816(3) 0.3521(3) 0.0616(15) Uani 1 1 d . . .
H46 H 1.1656 0.7687 0.3613 0.074 Uiso 1 1 calc R . .
C47 C 0.9838(5) 0.7305(3) 0.3404(2) 0.0586(14) Uani 1 1 d . . .
H47 H 1.0065 0.6823 0.3424 0.070 Uiso 1 1 calc R . .
C48 C 0.8506(5) 0.7500(3) 0.3251(2) 0.0457(12) Uani 1 1 d . . .
H48 H 0.7871 0.7144 0.3168 0.055 Uiso 1 1 calc R . .
C49 C 0.8707(9) 0.5322(5) 0.3059(5) 0.146(4) Uani 1 1 d . . .
H49A H 0.8813 0.5760 0.2848 0.176 Uiso 0.74(5) 1 calc PR A 1
H49B H 0.7789 0.5289 0.2992 0.176 Uiso 0.74(5) 1 calc PR A 1
H49C H 0.7996 0.4989 0.3000 0.176 Uiso 0.26(5) 1 d PR A 2
H49D H 0.8301 0.5788 0.2918 0.176 Uiso 0.26(5) 1 d PR A 2


_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 C43 1.892(4) . ?
Ni1 O1 1.964(3) . ?
Ni1 P1 2.2198(12) . ?
Ni1 P2 2.2655(12) . ?
Cl1 C49 1.682(8) . ?
Cl2 C49 1.723(14) . ?
Cl2 H49C 1.7829 . ?
Cl2' C49 1.67(3) . ?
O1 S1 1.495(3) . ?
O2 S1 1.439(3) . ?
O3 S1 1.438(3) . ?
P1 C19 1.833(4) . ?
P1 C7 1.836(4) . ?
P1 C2 1.844(4) . ?
P2 C37 1.822(4) . ?
P2 C25 1.826(4) . ?
P2 C31 1.837(4) . ?
S1 C1 1.787(4) . ?
C1 C6 1.378(5) . ?
C1 C2 1.405(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.399(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.395(6) . ?
C8 C13 1.486(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.392(6) . ?
C13 C18 1.401(6) . ?
C14 C15 1.365(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 C24 1.389(6) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.381(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.382(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.361(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.375(6) . ?
C31 C36 1.379(6) . ?
C32 C33 1.389(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.363(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.376(6) . ?
C37 C38 1.404(6) . ?
C38 C39 1.377(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.341(6) . ?
C43 C44 1.418(6) . ?
C44 C45 1.372(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.366(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.422(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?

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
C43 Ni1 O1 165.99(17) . . ?
C43 Ni1 P1 86.08(12) . . ?
O1 Ni1 P1 94.80(9) . . ?
C43 Ni1 P2 87.86(12) . . ?
O1 Ni1 P2 92.82(8) . . ?
P1 Ni1 P2 170.62(5) . . ?
C49 Cl2 H49C 32.1 . . ?
S1 O1 Ni1 117.10(16) . . ?
C19 P1 C7 104.76(19) . . ?
C19 P1 C2 101.48(18) . . ?
C7 P1 C2 103.72(19) . . ?
C19 P1 Ni1 117.38(14) . . ?
C7 P1 Ni1 114.41(13) . . ?
C2 P1 Ni1 113.40(13) . . ?
C37 P2 C25 104.4(2) . . ?
C37 P2 C31 104.1(2) . . ?
C25 P2 C31 100.7(2) . . ?
C37 P2 Ni1 113.68(14) . . ?
C25 P2 Ni1 112.70(15) . . ?
C31 P2 Ni1 119.51(15) . . ?
O3 S1 O2 115.9(2) . . ?
O3 S1 O1 111.37(18) . . ?
O2 S1 O1 111.22(18) . . ?
O3 S1 C1 107.22(19) . . ?
O2 S1 C1 105.88(18) . . ?
O1 S1 C1 104.32(18) . . ?
C6 C1 C2 120.9(4) . . ?
C6 C1 S1 119.0(3) . . ?
C2 C1 S1 120.1(3) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 P1 120.3(3) . . ?
C1 C2 P1 122.4(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 118.2(4) . . ?
C12 C7 P1 119.3(3) . . ?
C8 C7 P1 122.5(3) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 C13 116.7(4) . . ?
C7 C8 C13 124.8(4) . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C14 C13 C18 118.1(4) . . ?
C14 C13 C8 121.3(4) . . ?
C18 C13 C8 120.1(4) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C24 118.4(4) . . ?
C20 C19 P1 120.1(3) . . ?
C24 C19 P1 121.4(3) . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 118.3(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 118.7(4) . . ?
C30 C25 P2 120.5(3) . . ?
C26 C25 P2 120.8(4) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.9(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.3(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 117.9(4) . . ?
C32 C31 P2 119.5(3) . . ?
C36 C31 P2 122.6(4) . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.6(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C42 C37 C38 118.2(4) . . ?
C42 C37 P2 122.1(4) . . ?
C38 C37 P2 119.2(3) . . ?
C39 C38 C37 120.3(5) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 121.7(5) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C48 C43 C44 118.2(4) . . ?
C48 C43 Ni1 127.4(4) . . ?
C44 C43 Ni1 114.5(3) . . ?
C45 C44 C43 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.7(5) . . ?
C47 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
C46 C47 C48 121.0(5) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 120.6(5) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
Cl2' C49 Cl1 120.7(8) . . ?
Cl2' C49 Cl2 35(2) . . ?
Cl1 C49 Cl2 113.4(6) . . ?
Cl2' C49 H49A 74.5 . . ?
Cl1 C49 H49A 108.9 . . ?
Cl2 C49 H49A 108.9 . . ?
Cl2' C49 H49B 126.8 . . ?
Cl1 C49 H49B 108.9 . . ?
Cl2 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
Cl2' C49 H49C 106.5 . . ?
Cl1 C49 H49C 107.2 . . ?
Cl2 C49 H49C 77.4 . . ?
H49A C49 H49C 136.5 . . ?
H49B C49 H49C 36.2 . . ?
Cl2' C49 H49D 107.7 . . ?
Cl1 C49 H49D 107.5 . . ?
Cl2 C49 H49D 135.6 . . ?
H49A C49 H49D 39.0 . . ?
H49B C49 H49D 71.7 . . ?
H49C C49 H49D 106.5 . . ?

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
C43 Ni1 O1 S1 -44.0(7) . . . . ?
P1 Ni1 O1 S1 49.07(18) . . . . ?
P2 Ni1 O1 S1 -136.42(17) . . . . ?
C43 Ni1 P1 C19 53.0(2) . . . . ?
O1 Ni1 P1 C19 -112.94(18) . . . . ?
P2 Ni1 P1 C19 103.0(3) . . . . ?
C43 Ni1 P1 C7 -70.3(2) . . . . ?
O1 Ni1 P1 C7 123.68(17) . . . . ?
P2 Ni1 P1 C7 -20.4(4) . . . . ?
C43 Ni1 P1 C2 171.0(2) . . . . ?
O1 Ni1 P1 C2 4.98(17) . . . . ?
P2 Ni1 P1 C2 -139.1(3) . . . . ?
C43 Ni1 P2 C37 25.4(2) . . . . ?
O1 Ni1 P2 C37 -168.63(18) . . . . ?
P1 Ni1 P2 C37 -24.4(4) . . . . ?
C43 Ni1 P2 C25 -93.1(2) . . . . ?
O1 Ni1 P2 C25 72.88(18) . . . . ?
P1 Ni1 P2 C25 -142.9(3) . . . . ?
C43 Ni1 P2 C31 149.0(2) . . . . ?
O1 Ni1 P2 C31 -44.97(19) . . . . ?
P1 Ni1 P2 C31 99.2(3) . . . . ?
Ni1 O1 S1 O3 162.26(18) . . . . ?
Ni1 O1 S1 O2 31.3(2) . . . . ?
Ni1 O1 S1 C1 -82.4(2) . . . . ?
O3 S1 C1 C6 -7.5(4) . . . . ?
O2 S1 C1 C6 116.9(4) . . . . ?
O1 S1 C1 C6 -125.7(3) . . . . ?
O3 S1 C1 C2 174.4(3) . . . . ?
O2 S1 C1 C2 -61.2(4) . . . . ?
O1 S1 C1 C2 56.2(4) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
S1 C1 C2 C3 176.9(3) . . . . ?
C6 C1 C2 P1 179.4(3) . . . . ?
S1 C1 C2 P1 -2.5(5) . . . . ?
C19 P1 C2 C3 -77.8(4) . . . . ?
C7 P1 C2 C3 30.7(4) . . . . ?
Ni1 P1 C2 C3 155.4(3) . . . . ?
C19 P1 C2 C1 101.7(4) . . . . ?
C7 P1 C2 C1 -149.8(3) . . . . ?
Ni1 P1 C2 C1 -25.1(4) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
P1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C3 C4 C5 C6 -1.4(7) . . . . ?
C4 C5 C6 C1 -0.4(7) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
S1 C1 C6 C5 -176.4(3) . . . . ?
C19 P1 C7 C12 13.8(4) . . . . ?
C2 P1 C7 C12 -92.2(4) . . . . ?
Ni1 P1 C7 C12 143.8(3) . . . . ?
C19 P1 C7 C8 -163.2(3) . . . . ?
C2 P1 C7 C8 90.8(4) . . . . ?
Ni1 P1 C7 C8 -33.3(4) . . . . ?
C12 C7 C8 C9 -2.6(6) . . . . ?
P1 C7 C8 C9 174.5(3) . . . . ?
C12 C7 C8 C13 175.7(4) . . . . ?
P1 C7 C8 C13 -7.2(6) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C13 C8 C9 C10 -177.4(4) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 -2.6(8) . . . . ?
C10 C11 C12 C7 1.0(8) . . . . ?
C8 C7 C12 C11 1.6(7) . . . . ?
P1 C7 C12 C11 -175.5(4) . . . . ?
C9 C8 C13 C14 126.1(5) . . . . ?
C7 C8 C13 C14 -52.2(6) . . . . ?
C9 C8 C13 C18 -46.2(6) . . . . ?
C7 C8 C13 C18 135.4(4) . . . . ?
C18 C13 C14 C15 -0.6(7) . . . . ?
C8 C13 C14 C15 -173.1(4) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C13 0.7(7) . . . . ?
C14 C13 C18 C17 -0.3(7) . . . . ?
C8 C13 C18 C17 172.3(4) . . . . ?
C7 P1 C19 C20 -127.6(4) . . . . ?
C2 P1 C19 C20 -20.0(4) . . . . ?
Ni1 P1 C19 C20 104.2(3) . . . . ?
C7 P1 C19 C24 55.3(4) . . . . ?
C2 P1 C19 C24 163.0(4) . . . . ?
Ni1 P1 C19 C24 -72.9(4) . . . . ?
C24 C19 C20 C21 0.2(7) . . . . ?
P1 C19 C20 C21 -176.9(4) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C20 C19 C24 C23 -0.2(7) . . . . ?
P1 C19 C24 C23 176.9(4) . . . . ?
C37 P2 C25 C30 -123.4(4) . . . . ?
C31 P2 C25 C30 128.8(4) . . . . ?
Ni1 P2 C25 C30 0.4(4) . . . . ?
C37 P2 C25 C26 58.0(4) . . . . ?
C31 P2 C25 C26 -49.7(4) . . . . ?
Ni1 P2 C25 C26 -178.1(3) . . . . ?
C30 C25 C26 C27 1.4(7) . . . . ?
P2 C25 C26 C27 179.9(4) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C27 C28 C29 0.1(9) . . . . ?
C27 C28 C29 C30 -0.9(9) . . . . ?
C26 C25 C30 C29 -2.2(7) . . . . ?
P2 C25 C30 C29 179.3(4) . . . . ?
C28 C29 C30 C25 2.0(8) . . . . ?
C37 P2 C31 C32 169.0(4) . . . . ?
C25 P2 C31 C32 -83.1(4) . . . . ?
Ni1 P2 C31 C32 40.8(4) . . . . ?
C37 P2 C31 C36 -13.6(5) . . . . ?
C25 P2 C31 C36 94.3(4) . . . . ?
Ni1 P2 C31 C36 -141.8(4) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
P2 C31 C32 C33 177.6(4) . . . . ?
C31 C32 C33 C34 1.4(9) . . . . ?
C32 C33 C34 C35 -2.2(9) . . . . ?
C33 C34 C35 C36 1.5(9) . . . . ?
C32 C31 C36 C35 -0.8(7) . . . . ?
P2 C31 C36 C35 -178.2(4) . . . . ?
C34 C35 C36 C31 0.0(9) . . . . ?
C25 P2 C37 C42 25.3(4) . . . . ?
C31 P2 C37 C42 130.5(4) . . . . ?
Ni1 P2 C37 C42 -97.8(4) . . . . ?
C25 P2 C37 C38 -163.4(3) . . . . ?
C31 P2 C37 C38 -58.3(4) . . . . ?
Ni1 P2 C37 C38 73.4(4) . . . . ?
C42 C37 C38 C39 -1.1(6) . . . . ?
P2 C37 C38 C39 -172.8(3) . . . . ?
C37 C38 C39 C40 1.7(7) . . . . ?
C38 C39 C40 C41 -1.2(8) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C40 C41 C42 C37 0.5(7) . . . . ?
C38 C37 C42 C41 0.1(7) . . . . ?
P2 C37 C42 C41 171.4(3) . . . . ?
O1 Ni1 C43 C48 173.6(4) . . . . ?
P1 Ni1 C43 C48 79.5(4) . . . . ?
P2 Ni1 C43 C48 -93.3(4) . . . . ?
O1 Ni1 C43 C44 -6.1(8) . . . . ?
P1 Ni1 C43 C44 -100.2(3) . . . . ?
P2 Ni1 C43 C44 86.9(3) . . . . ?
C48 C43 C44 C45 1.7(6) . . . . ?
Ni1 C43 C44 C45 -178.5(3) . . . . ?
C43 C44 C45 C46 -1.4(7) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C45 C46 C47 C48 1.0(8) . . . . ?
C44 C43 C48 C47 -0.6(6) . . . . ?
Ni1 C43 C48 C47 179.7(3) . . . . ?
C46 C47 C48 C43 -0.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_170302d
_database_code_depnum_ccdc_archive 'CCDC 1576959'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H50 Ni O5 P2 S'
_chemical_formula_weight         931.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   20.5636(16)
_cell_length_b                   12.4414(7)
_cell_length_c                   20.1995(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.317(3)
_cell_angle_gamma                90.00
_cell_volume                     4745.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2144
_cell_measurement_theta_min      4.3960
_cell_measurement_theta_max      64.9480

_exptl_crystal_description       needle-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16945
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.26
_diffrn_reflns_theta_max         66.05
_reflns_number_total             8272
_reflns_number_gt                4259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0361P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00094(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8272
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.22404(4) 0.89557(7) 0.16912(4) 0.0483(3) Uani 1 1 d . . .
P1 P 0.23272(7) 1.07238(11) 0.17235(7) 0.0466(4) Uani 1 1 d . . .
P2 P 0.19998(7) 0.71911(11) 0.14317(8) 0.0506(4) Uani 1 1 d . . .
S1 S 0.10596(7) 0.96335(12) 0.21483(8) 0.0553(4) Uani 1 1 d . . .
O1 O 0.17129(17) 0.8995(3) 0.22987(18) 0.0546(9) Uani 1 1 d . . .
O2 O 0.06247(19) 0.9672(3) 0.1381(2) 0.0749(12) Uani 1 1 d . . .
O3 O 0.0707(2) 0.9305(3) 0.2600(2) 0.0776(13) Uani 1 1 d . . .
O4 O 0.33911(19) 0.9080(3) 0.3198(2) 0.0653(11) Uani 1 1 d . . .
O5 O 0.3443(2) 1.2793(3) 0.3703(2) 0.0721(12) Uani 1 1 d . A .
C1 C 0.1873(3) 1.1445(4) 0.2221(3) 0.0480(13) Uani 1 1 d . . .
C2 C 0.1345(3) 1.0980(4) 0.2387(3) 0.0488(13) Uani 1 1 d . . .
C3 C 0.0987(3) 1.1585(4) 0.2706(3) 0.0596(15) Uani 1 1 d . . .
H3 H 0.0645 1.1265 0.2834 0.072 Uiso 1 1 calc R . .
C4 C 0.1138(3) 1.2677(5) 0.2838(3) 0.0672(17) Uani 1 1 d . . .
H4 H 0.0883 1.3089 0.3037 0.081 Uiso 1 1 calc R . .
C5 C 0.1661(3) 1.3147(5) 0.2675(3) 0.0672(17) Uani 1 1 d . . .
H5 H 0.1768 1.3871 0.2771 0.081 Uiso 1 1 calc R . .
C6 C 0.2025(3) 1.2537(4) 0.2368(3) 0.0592(15) Uani 1 1 d . . .
H6 H 0.2379 1.2854 0.2257 0.071 Uiso 1 1 calc R . .
C7 C 0.3240(2) 1.1206(4) 0.2108(3) 0.0479(13) Uani 1 1 d . . .
C8 C 0.3647(3) 1.1244(4) 0.2855(3) 0.0488(13) Uani 1 1 d . . .
C9 C 0.4362(3) 1.1539(4) 0.3093(3) 0.0612(16) Uani 1 1 d . . .
H9 H 0.4637 1.1573 0.3585 0.073 Uiso 1 1 calc R . .
C10 C 0.4666(3) 1.1780(4) 0.2614(3) 0.0641(16) Uani 1 1 d . . .
H10 H 0.5142 1.1967 0.2784 0.077 Uiso 1 1 calc R . .
C11 C 0.4265(3) 1.1745(4) 0.1887(3) 0.0574(15) Uani 1 1 d . . .
H11 H 0.4470 1.1909 0.1562 0.069 Uiso 1 1 calc R . .
C12 C 0.3558(3) 1.1465(4) 0.1637(3) 0.0562(15) Uani 1 1 d . . .
H12 H 0.3289 1.1450 0.1143 0.067 Uiso 1 1 calc R . .
C13 C 0.3353(3) 1.0966(5) 0.3407(3) 0.0547(14) Uani 1 1 d . . .
C14 C 0.3207(3) 0.9911(5) 0.3541(3) 0.0582(15) Uani 1 1 d . . .
C15 C 0.2881(3) 0.9694(5) 0.4017(3) 0.0759(19) Uani 1 1 d . . .
H15 H 0.2766 0.8993 0.4090 0.091 Uiso 1 1 calc R . .
C16 C 0.2734(3) 1.0540(6) 0.4376(3) 0.086(2) Uani 1 1 d . . .
H16 H 0.2505 1.0406 0.4683 0.103 Uiso 1 1 calc R . .
C17 C 0.2917(3) 1.1569(6) 0.4292(3) 0.079(2) Uani 1 1 d . . .
H17 H 0.2824 1.2125 0.4550 0.095 Uiso 1 1 calc R . .
C18 C 0.3241(3) 1.1785(5) 0.3821(3) 0.0654(17) Uani 1 1 d . . .
C19 C 0.3890(4) 0.8330(5) 0.3676(4) 0.088(2) Uani 1 1 d . . .
H19 H 0.3709 0.8097 0.4035 0.106 Uiso 1 1 calc R . .
C20 C 0.3934(3) 0.7389(5) 0.3266(4) 0.100(2) Uani 1 1 d . . .
H20A H 0.3480 0.7043 0.3065 0.150 Uiso 1 1 calc R . .
H20B H 0.4278 0.6897 0.3579 0.150 Uiso 1 1 calc R . .
H20C H 0.4072 0.7607 0.2885 0.150 Uiso 1 1 calc R . .
C21 C 0.4582(4) 0.8863(6) 0.4064(5) 0.185(5) Uani 1 1 d . . .
H21A H 0.4812 0.8976 0.3739 0.277 Uiso 1 1 calc R . .
H21B H 0.4874 0.8415 0.4456 0.277 Uiso 1 1 calc R . .
H21C H 0.4508 0.9542 0.4249 0.277 Uiso 1 1 calc R . .
C22 C 0.3553(5) 1.3633(6) 0.4228(4) 0.086(2) Uani 1 1 d . . .
H22 H 0.3132 1.3710 0.4338 0.103 Uiso 0.806(9) 1 calc PR A 1
H22' H 0.3758 1.3254 0.4690 0.103 Uiso 0.194(9) 1 d PR A 2
C23 C 0.4177(5) 1.3420(7) 0.4893(5) 0.122(5) Uani 0.806(9) 1 d P A 1
H23A H 0.4282 1.4043 0.5197 0.182 Uiso 0.806(9) 1 calc PR A 1
H23B H 0.4575 1.3257 0.4774 0.182 Uiso 0.806(9) 1 calc PR A 1
H23C H 0.4083 1.2820 0.5140 0.182 Uiso 0.806(9) 1 calc PR A 1
C24 C 0.3654(6) 1.4659(7) 0.3835(5) 0.100(4) Uani 0.806(9) 1 d P A 1
H24A H 0.3253 1.4744 0.3386 0.150 Uiso 0.806(9) 1 calc PR A 1
H24B H 0.4076 1.4587 0.3744 0.150 Uiso 0.806(9) 1 calc PR A 1
H24C H 0.3694 1.5277 0.4133 0.150 Uiso 0.806(9) 1 calc PR A 1
C23' C 0.2897(18) 1.405(3) 0.4237(16) 0.088(13) Uani 0.194(9) 1 d P A 2
H23D H 0.2634 1.4406 0.3790 0.131 Uiso 0.194(9) 1 calc PR A 2
H23E H 0.3002 1.4547 0.4628 0.131 Uiso 0.194(9) 1 calc PR A 2
H23F H 0.2621 1.3464 0.4300 0.131 Uiso 0.194(9) 1 calc PR A 2
C24' C 0.419(2) 1.425(3) 0.434(2) 0.102(15) Uani 0.194(9) 1 d P A 2
H24D H 0.4187 1.4463 0.3885 0.153 Uiso 0.194(9) 1 calc PR A 2
H24E H 0.4599 1.3808 0.4590 0.153 Uiso 0.194(9) 1 calc PR A 2
H24F H 0.4205 1.4871 0.4626 0.153 Uiso 0.194(9) 1 calc PR A 2
C25 C 0.1889(3) 1.1369(5) 0.0848(3) 0.0555(15) Uani 1 1 d . . .
C26 C 0.1977(3) 1.2441(5) 0.0715(3) 0.0714(18) Uani 1 1 d . . .
H26 H 0.2341 1.2835 0.1055 0.086 Uiso 1 1 calc R . .
C27 C 0.1530(4) 1.2937(6) 0.0082(4) 0.088(2) Uani 1 1 d . . .
H27 H 0.1591 1.3659 0.0003 0.106 Uiso 1 1 calc R . .
C28 C 0.0999(4) 1.2361(6) -0.0425(4) 0.087(2) Uani 1 1 d . . .
H28 H 0.0693 1.2698 -0.0843 0.105 Uiso 1 1 calc R . .
C29 C 0.0911(3) 1.1282(6) -0.0320(3) 0.079(2) Uani 1 1 d . . .
H29 H 0.0560 1.0887 -0.0674 0.095 Uiso 1 1 calc R . .
C30 C 0.1353(3) 1.0794(5) 0.0318(3) 0.0626(16) Uani 1 1 d . . .
H30 H 0.1290 1.0071 0.0393 0.075 Uiso 1 1 calc R . .
C31 C 0.1395(3) 0.7094(4) 0.0495(3) 0.0574(15) Uani 1 1 d . . .
C32 C 0.0822(3) 0.7805(5) 0.0240(3) 0.0678(17) Uani 1 1 d . . .
H32 H 0.0745 0.8274 0.0560 0.081 Uiso 1 1 calc R . .
C33 C 0.0363(3) 0.7823(5) -0.0487(3) 0.085(2) Uani 1 1 d . . .
H33 H -0.0016 0.8301 -0.0650 0.102 Uiso 1 1 calc R . .
C34 C 0.0479(4) 0.7127(6) -0.0958(4) 0.090(2) Uani 1 1 d . . .
H34 H 0.0179 0.7137 -0.1444 0.109 Uiso 1 1 calc R . .
C35 C 0.1027(4) 0.6424(6) -0.0717(4) 0.093(2) Uani 1 1 d . . .
H35 H 0.1097 0.5950 -0.1039 0.111 Uiso 1 1 calc R . .
C36 C 0.1485(3) 0.6402(5) 0.0002(3) 0.0773(19) Uani 1 1 d . . .
H36 H 0.1858 0.5914 0.0157 0.093 Uiso 1 1 calc R . .
C37 C 0.2694(3) 0.6205(4) 0.1514(3) 0.0591(15) Uani 1 1 d . . .
C38 C 0.3134(3) 0.6348(5) 0.1146(3) 0.0652(17) Uani 1 1 d . . .
H38 H 0.3075 0.6951 0.0855 0.078 Uiso 1 1 calc R . .
C39 C 0.3658(3) 0.5609(5) 0.1204(4) 0.082(2) Uani 1 1 d . . .
H39 H 0.3947 0.5715 0.0953 0.098 Uiso 1 1 calc R . .
C40 C 0.3750(3) 0.4717(5) 0.1634(4) 0.086(2) Uani 1 1 d . . .
H40 H 0.4106 0.4226 0.1679 0.103 Uiso 1 1 calc R . .
C41 C 0.3322(3) 0.4553(5) 0.1993(4) 0.081(2) Uani 1 1 d . . .
H41 H 0.3381 0.3944 0.2278 0.097 Uiso 1 1 calc R . .
C42 C 0.2793(3) 0.5296(5) 0.1937(3) 0.0723(18) Uani 1 1 d . . .
H42 H 0.2503 0.5177 0.2186 0.087 Uiso 1 1 calc R . .
C43 C 0.1532(3) 0.6569(4) 0.1937(3) 0.0533(14) Uani 1 1 d . . .
C44 C 0.0941(3) 0.5927(4) 0.1605(3) 0.0645(16) Uani 1 1 d . . .
H44 H 0.0768 0.5802 0.1112 0.077 Uiso 1 1 calc R . .
C45 C 0.0607(3) 0.5470(5) 0.2022(4) 0.0754(19) Uani 1 1 d . . .
H45 H 0.0215 0.5029 0.1803 0.091 Uiso 1 1 calc R . .
C46 C 0.0849(3) 0.5666(5) 0.2743(4) 0.0774(19) Uani 1 1 d . . .
H46 H 0.0615 0.5372 0.3010 0.093 Uiso 1 1 calc R . .
C47 C 0.1438(3) 0.6295(5) 0.3076(3) 0.0713(18) Uani 1 1 d . . .
H47 H 0.1610 0.6413 0.3571 0.086 Uiso 1 1 calc R . .
C48 C 0.1774(3) 0.6751(4) 0.2672(3) 0.0641(16) Uani 1 1 d . . .
H48 H 0.2167 0.7187 0.2897 0.077 Uiso 1 1 calc R . .
C49 C 0.2832(3) 0.8933(4) 0.1167(3) 0.0526(14) Uani 1 1 d . . .
C50 C 0.2591(3) 0.8875(4) 0.0418(3) 0.0641(16) Uani 1 1 d . . .
H50 H 0.2107 0.8912 0.0141 0.077 Uiso 1 1 calc R . .
C51 C 0.3052(3) 0.8765(5) 0.0075(3) 0.081(2) Uani 1 1 d . . .
H51 H 0.2877 0.8724 -0.0425 0.098 Uiso 1 1 calc R . .
C52 C 0.3774(3) 0.8715(5) 0.0480(4) 0.080(2) Uani 1 1 d . . .
H52 H 0.4086 0.8611 0.0255 0.096 Uiso 1 1 calc R . .
C53 C 0.4028(3) 0.8820(5) 0.1218(3) 0.0706(18) Uani 1 1 d . . .
H53 H 0.4514 0.8825 0.1488 0.085 Uiso 1 1 calc R . .
C54 C 0.3570(3) 0.8918(4) 0.1560(3) 0.0595(15) Uani 1 1 d . . .
H54 H 0.3752 0.8976 0.2059 0.071 Uiso 1 1 calc R . .


_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 C49 1.903(5) . ?
Ni1 O1 1.934(3) . ?
Ni1 P1 2.2059(16) . ?
Ni1 P2 2.2658(16) . ?
P1 C25 1.823(5) . ?
P1 C7 1.826(5) . ?
P1 C1 1.853(5) . ?
P2 C31 1.811(5) . ?
P2 C43 1.828(5) . ?
P2 C37 1.840(5) . ?
S1 O3 1.431(3) . ?
S1 O2 1.452(4) . ?
S1 O1 1.485(3) . ?
S1 C2 1.777(5) . ?
O4 C14 1.378(6) . ?
O4 C19 1.440(6) . ?
O5 C18 1.370(6) . ?
O5 C22 1.441(7) . ?
C1 C2 1.384(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.395(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.390(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.404(6) . ?
C8 C13 1.505(6) . ?
C9 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.393(7) . ?
C13 C14 1.396(7) . ?
C14 C15 1.399(7) . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C19 C20 1.457(7) . ?
C19 C21 1.481(8) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23' 1.45(3) . ?
C22 C24' 1.45(4) . ?
C22 C23 1.469(10) . ?
C22 C24 1.560(10) . ?
C22 H22 0.9800 . ?
C22 H22' 0.9800 . ?
C23 H22' 0.8207 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 C26 1.387(7) . ?
C25 C30 1.392(7) . ?
C26 C27 1.389(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.383(7) . ?
C31 C32 1.398(7) . ?
C32 C33 1.396(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.384(7) . ?
C37 C38 1.390(7) . ?
C38 C39 1.387(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.397(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.385(7) . ?
C43 C48 1.385(7) . ?
C44 C45 1.400(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.362(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(7) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.396(7) . ?
C49 C54 1.407(6) . ?
C50 C51 1.384(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.385(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.375(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(7) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 Ni1 O1 175.01(19) . . ?
C49 Ni1 P1 88.23(16) . . ?
O1 Ni1 P1 90.85(11) . . ?
C49 Ni1 P2 89.21(16) . . ?
O1 Ni1 P2 92.61(11) . . ?
P1 Ni1 P2 168.75(7) . . ?
C25 P1 C7 107.4(2) . . ?
C25 P1 C1 98.7(2) . . ?
C7 P1 C1 105.4(2) . . ?
C25 P1 Ni1 114.0(2) . . ?
C7 P1 Ni1 113.42(17) . . ?
C1 P1 Ni1 116.55(18) . . ?
C31 P2 C43 105.0(2) . . ?
C31 P2 C37 103.7(3) . . ?
C43 P2 C37 103.2(3) . . ?
C31 P2 Ni1 107.64(19) . . ?
C43 P2 Ni1 113.34(18) . . ?
C37 P2 Ni1 122.31(18) . . ?
O3 S1 O2 115.9(2) . . ?
O3 S1 O1 111.2(2) . . ?
O2 S1 O1 111.2(2) . . ?
O3 S1 C2 107.0(2) . . ?
O2 S1 C2 104.8(2) . . ?
O1 S1 C2 105.9(2) . . ?
S1 O1 Ni1 125.0(2) . . ?
C14 O4 C19 114.5(5) . . ?
C18 O5 C22 120.4(5) . . ?
C2 C1 C6 119.1(5) . . ?
C2 C1 P1 122.8(4) . . ?
C6 C1 P1 117.8(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 S1 117.5(4) . . ?
C1 C2 S1 122.3(4) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C12 C7 C8 119.1(5) . . ?
C12 C7 P1 117.9(4) . . ?
C8 C7 P1 122.8(4) . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 C13 118.7(5) . . ?
C7 C8 C13 123.0(5) . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 118.2(5) . . ?
C18 C13 C8 119.1(5) . . ?
C14 C13 C8 122.7(5) . . ?
O4 C14 C13 119.0(5) . . ?
O4 C14 C15 120.1(6) . . ?
C13 C14 C15 120.8(6) . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
O5 C18 C17 123.8(6) . . ?
O5 C18 C13 115.6(5) . . ?
C17 C18 C13 120.5(6) . . ?
O4 C19 C20 109.1(6) . . ?
O4 C19 C21 110.2(6) . . ?
C20 C19 C21 113.4(7) . . ?
O4 C19 H19 108.0 . . ?
C20 C19 H19 108.0 . . ?
C21 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23' 113.0(14) . . ?
O5 C22 C24' 111.5(16) . . ?
C23' C22 C24' 127(2) . . ?
O5 C22 C23 111.5(6) . . ?
C23' C22 C23 122.2(14) . . ?
C24' C22 C23 62.8(18) . . ?
O5 C22 C24 103.5(6) . . ?
C23' C22 C24 91.6(15) . . ?
C24' C22 C24 50.1(17) . . ?
C23 C22 C24 111.6(9) . . ?
O5 C22 H22 110.0 . . ?
C23' C22 H22 18.7 . . ?
C24' C22 H22 137.3 . . ?
C23 C22 H22 110.0 . . ?
C24 C22 H22 110.0 . . ?
O5 C22 H22' 103.6 . . ?
C23' C22 H22' 102.1 . . ?
C24' C22 H22' 94.6 . . ?
C23 C22 H22' 31.9 . . ?
C24 C22 H22' 141.7 . . ?
H22 C22 H22' 85.2 . . ?
C22 C23 H22' 39.1 . . ?
C22 C23 H23A 109.5 . . ?
H22' C23 H23A 116.5 . . ?
C22 C23 H23B 109.5 . . ?
H22' C23 H23B 130.8 . . ?
C22 C23 H23C 109.5 . . ?
H22' C23 H23C 71.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C22 C23' H23D 109.5 . . ?
C22 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22 C24' H24D 109.5 . . ?
C22 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26 C25 C30 118.0(5) . . ?
C26 C25 P1 124.0(5) . . ?
C30 C25 P1 117.2(5) . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 119.3(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 117.6(5) . . ?
C36 C31 P2 124.1(5) . . ?
C32 C31 P2 118.2(4) . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.9(6) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C37 C38 117.9(5) . . ?
C42 C37 P2 121.3(5) . . ?
C38 C37 P2 120.8(5) . . ?
C39 C38 C37 121.2(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.8(6) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.1(6) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 120.7(6) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C48 119.1(5) . . ?
C44 C43 P2 121.9(4) . . ?
C48 C43 P2 119.0(4) . . ?
C43 C44 C45 119.3(6) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 120.3(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.6(6) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C43 121.0(6) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C50 C49 C54 116.8(5) . . ?
C50 C49 Ni1 125.0(4) . . ?
C54 C49 Ni1 118.1(4) . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 119.7(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.7(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 121.2(5) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?

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
C49 Ni1 P1 C25 68.1(2) . . . . ?
O1 Ni1 P1 C25 -116.8(2) . . . . ?
P2 Ni1 P1 C25 -8.9(4) . . . . ?
C49 Ni1 P1 C7 -55.3(2) . . . . ?
O1 Ni1 P1 C7 119.8(2) . . . . ?
P2 Ni1 P1 C7 -132.2(4) . . . . ?
C49 Ni1 P1 C1 -177.9(2) . . . . ?
O1 Ni1 P1 C1 -2.8(2) . . . . ?
P2 Ni1 P1 C1 105.2(4) . . . . ?
C49 Ni1 P2 C31 -74.7(2) . . . . ?
O1 Ni1 P2 C31 109.9(2) . . . . ?
P1 Ni1 P2 C31 2.1(4) . . . . ?
C49 Ni1 P2 C43 169.6(2) . . . . ?
O1 Ni1 P2 C43 -5.7(2) . . . . ?
P1 Ni1 P2 C43 -113.6(4) . . . . ?
C49 Ni1 P2 C37 45.0(3) . . . . ?
O1 Ni1 P2 C37 -130.3(2) . . . . ?
P1 Ni1 P2 C37 121.9(4) . . . . ?
O3 S1 O1 Ni1 166.5(2) . . . . ?
O2 S1 O1 Ni1 35.6(3) . . . . ?
C2 S1 O1 Ni1 -77.7(3) . . . . ?
C49 Ni1 O1 S1 134(2) . . . . ?
P1 Ni1 O1 S1 54.2(2) . . . . ?
P2 Ni1 O1 S1 -115.1(2) . . . . ?
C25 P1 C1 C2 104.2(5) . . . . ?
C7 P1 C1 C2 -145.0(4) . . . . ?
Ni1 P1 C1 C2 -18.3(5) . . . . ?
C25 P1 C1 C6 -69.4(4) . . . . ?
C7 P1 C1 C6 41.4(5) . . . . ?
Ni1 P1 C1 C6 168.2(3) . . . . ?
C6 C1 C2 C3 -1.3(8) . . . . ?
P1 C1 C2 C3 -174.8(4) . . . . ?
C6 C1 C2 S1 174.3(4) . . . . ?
P1 C1 C2 S1 0.8(6) . . . . ?
O3 S1 C2 C3 -23.8(5) . . . . ?
O2 S1 C2 C3 99.8(4) . . . . ?
O1 S1 C2 C3 -142.5(4) . . . . ?
O3 S1 C2 C1 160.5(4) . . . . ?
O2 S1 C2 C1 -75.9(5) . . . . ?
O1 S1 C2 C1 41.8(5) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
S1 C2 C3 C4 -173.4(4) . . . . ?
C2 C3 C4 C5 -2.4(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C2 C1 C6 C5 0.1(8) . . . . ?
P1 C1 C6 C5 173.9(4) . . . . ?
C25 P1 C7 C12 -31.3(5) . . . . ?
C1 P1 C7 C12 -135.7(4) . . . . ?
Ni1 P1 C7 C12 95.7(4) . . . . ?
C25 P1 C7 C8 153.8(4) . . . . ?
C1 P1 C7 C8 49.3(5) . . . . ?
Ni1 P1 C7 C8 -79.3(4) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
P1 C7 C8 C9 174.5(4) . . . . ?
C12 C7 C8 C13 -179.3(5) . . . . ?
P1 C7 C8 C13 -4.4(7) . . . . ?
C7 C8 C9 C10 -0.4(8) . . . . ?
C13 C8 C9 C10 178.6(5) . . . . ?
C8 C9 C10 C11 0.7(9) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 C7 -0.6(9) . . . . ?
C8 C7 C12 C11 0.9(8) . . . . ?
P1 C7 C12 C11 -174.3(4) . . . . ?
C9 C8 C13 C18 72.4(7) . . . . ?
C7 C8 C13 C18 -108.6(6) . . . . ?
C9 C8 C13 C14 -105.4(6) . . . . ?
C7 C8 C13 C14 73.5(7) . . . . ?
C19 O4 C14 C13 119.1(6) . . . . ?
C19 O4 C14 C15 -60.6(7) . . . . ?
C18 C13 C14 O4 -172.5(5) . . . . ?
C8 C13 C14 O4 5.4(8) . . . . ?
C18 C13 C14 C15 7.2(9) . . . . ?
C8 C13 C14 C15 -174.9(5) . . . . ?
O4 C14 C15 C16 177.0(5) . . . . ?
C13 C14 C15 C16 -2.7(9) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C22 O5 C18 C17 21.3(9) . . . . ?
C22 O5 C18 C13 -161.5(6) . . . . ?
C16 C17 C18 O5 -180.0(6) . . . . ?
C16 C17 C18 C13 3.0(10) . . . . ?
C14 C13 C18 O5 175.4(5) . . . . ?
C8 C13 C18 O5 -2.6(8) . . . . ?
C14 C13 C18 C17 -7.4(9) . . . . ?
C8 C13 C18 C17 174.7(5) . . . . ?
C14 O4 C19 C20 168.8(5) . . . . ?
C14 O4 C19 C21 -66.1(8) . . . . ?
C18 O5 C22 C23' -73.8(16) . . . . ?
C18 O5 C22 C24' 137(2) . . . . ?
C18 O5 C22 C23 68.4(10) . . . . ?
C18 O5 C22 C24 -171.4(7) . . . . ?
C7 P1 C25 C26 -41.6(5) . . . . ?
C1 P1 C25 C26 67.6(5) . . . . ?
Ni1 P1 C25 C26 -168.2(4) . . . . ?
C7 P1 C25 C30 148.9(4) . . . . ?
C1 P1 C25 C30 -101.9(5) . . . . ?
Ni1 P1 C25 C30 22.4(5) . . . . ?
C30 C25 C26 C27 2.1(9) . . . . ?
P1 C25 C26 C27 -167.3(5) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 C29 -1.3(11) . . . . ?
C27 C28 C29 C30 2.3(10) . . . . ?
C28 C29 C30 C25 -1.1(9) . . . . ?
C26 C25 C30 C29 -1.1(8) . . . . ?
P1 C25 C30 C29 169.0(4) . . . . ?
C43 P2 C31 C36 -107.6(5) . . . . ?
C37 P2 C31 C36 0.4(6) . . . . ?
Ni1 P2 C31 C36 131.3(5) . . . . ?
C43 P2 C31 C32 76.3(5) . . . . ?
C37 P2 C31 C32 -175.7(5) . . . . ?
Ni1 P2 C31 C32 -44.8(5) . . . . ?
C36 C31 C32 C33 -0.8(9) . . . . ?
P2 C31 C32 C33 175.6(5) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C32 C33 C34 C35 0.7(11) . . . . ?
C33 C34 C35 C36 -0.8(12) . . . . ?
C32 C31 C36 C35 0.7(9) . . . . ?
P2 C31 C36 C35 -175.4(5) . . . . ?
C34 C35 C36 C31 0.1(11) . . . . ?
C31 P2 C37 C42 -114.1(5) . . . . ?
C43 P2 C37 C42 -4.8(5) . . . . ?
Ni1 P2 C37 C42 124.3(4) . . . . ?
C31 P2 C37 C38 65.3(5) . . . . ?
C43 P2 C37 C38 174.7(5) . . . . ?
Ni1 P2 C37 C38 -56.3(5) . . . . ?
C42 C37 C38 C39 -0.5(9) . . . . ?
P2 C37 C38 C39 -180.0(4) . . . . ?
C37 C38 C39 C40 -0.2(10) . . . . ?
C38 C39 C40 C41 0.9(10) . . . . ?
C39 C40 C41 C42 -0.9(10) . . . . ?
C38 C37 C42 C41 0.5(9) . . . . ?
P2 C37 C42 C41 179.9(4) . . . . ?
C40 C41 C42 C37 0.2(10) . . . . ?
C31 P2 C43 C44 15.6(5) . . . . ?
C37 P2 C43 C44 -92.8(5) . . . . ?
Ni1 P2 C43 C44 132.9(4) . . . . ?
C31 P2 C43 C48 -163.9(4) . . . . ?
C37 P2 C43 C48 87.7(5) . . . . ?
Ni1 P2 C43 C48 -46.7(5) . . . . ?
C48 C43 C44 C45 -0.7(8) . . . . ?
P2 C43 C44 C45 179.8(4) . . . . ?
C43 C44 C45 C46 1.2(9) . . . . ?
C44 C45 C46 C47 -1.6(10) . . . . ?
C45 C46 C47 C48 1.6(9) . . . . ?
C46 C47 C48 C43 -1.1(9) . . . . ?
C44 C43 C48 C47 0.6(9) . . . . ?
P2 C43 C48 C47 -179.8(4) . . . . ?
O1 Ni1 C49 C50 -175.9(19) . . . . ?
P1 Ni1 C49 C50 -96.4(5) . . . . ?
P2 Ni1 C49 C50 72.7(5) . . . . ?
O1 Ni1 C49 C54 8(2) . . . . ?
P1 Ni1 C49 C54 87.0(4) . . . . ?
P2 Ni1 C49 C54 -103.9(4) . . . . ?
C54 C49 C50 C51 2.5(9) . . . . ?
Ni1 C49 C50 C51 -174.1(5) . . . . ?
C49 C50 C51 C52 -0.4(10) . . . . ?
C50 C51 C52 C53 -2.7(10) . . . . ?
C51 C52 C53 C54 3.4(10) . . . . ?
C52 C53 C54 C49 -1.1(9) . . . . ?
C50 C49 C54 C53 -1.8(8) . . . . ?
Ni1 C49 C54 C53 175.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.129
