# 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_160728e
_database_code_depnum_ccdc_archive 'CCDC 1508726'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 Ni O4 P2 S'
_chemical_formula_weight         805.46

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   10.2889(9)
_cell_length_b                   20.9035(18)
_cell_length_c                   18.3345(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.106(2)
_cell_angle_gamma                90.00
_cell_volume                     3855.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3007
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      26.119

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            11436
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4299
_reflns_number_gt                3456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0855P)²+0.1489P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         4299
_refine_ls_number_parameters     488
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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 0.25510(8) 0.34432(4) 0.57599(6) 0.0390(2) Uani 1 1 d . . .
O1 O -0.0156(6) 0.3153(3) 0.4611(3) 0.0603(16) Uani 1 1 d . . .
O2 O 0.3079(6) 0.3414(2) 0.4778(4) 0.0517(15) Uani 1 1 d . . .
O3 O 0.4639(6) 0.2560(3) 0.5109(4) 0.0647(16) Uani 1 1 d . . .
O4 O 0.4267(8) 0.3010(3) 0.3872(4) 0.079(2) Uani 1 1 d . . .
P1 P 0.18117(19) 0.24461(8) 0.56406(11) 0.0384(5) Uani 1 1 d . . .
P2 P 0.3343(2) 0.44380(9) 0.59134(12) 0.0437(5) Uani 1 1 d . . .
S1 S 0.3738(2) 0.28565(9) 0.45126(12) 0.0493(5) Uani 1 1 d . . .
C1 C 0.1604(8) 0.2109(4) 0.4693(5) 0.045(2) Uani 1 1 d . . .
C2 C 0.2436(8) 0.2297(3) 0.4215(4) 0.048(2) Uani 1 1 d . . .
C3 C 0.2283(11) 0.2035(4) 0.3513(5) 0.063(2) Uani 1 1 d . . .
H3 H 0.2851 0.2157 0.3204 0.076 Uiso 1 1 calc R . .
C4 C 0.1304(13) 0.1597(5) 0.3266(6) 0.078(3) Uani 1 1 d . . .
H4 H 0.1202 0.1424 0.2791 0.094 Uiso 1 1 calc R . .
C5 C 0.0483(11) 0.1418(4) 0.3718(6) 0.068(3) Uani 1 1 d . . .
H5 H -0.0179 0.1118 0.3547 0.081 Uiso 1 1 calc R . .
C6 C 0.0603(9) 0.1668(4) 0.4423(5) 0.053(2) Uani 1 1 d . . .
H6 H 0.0016 0.1543 0.4719 0.063 Uiso 1 1 calc R . .
C7 C 0.0229(8) 0.2319(3) 0.5925(5) 0.048(2) Uani 1 1 d . . .
C8 C 0.0297(10) 0.2068(4) 0.6634(5) 0.057(2) Uani 1 1 d . . .
H8 H 0.1118 0.1944 0.6916 0.069 Uiso 1 1 calc R . .
C9 C -0.0834(13) 0.1997(5) 0.6931(8) 0.082(3) Uani 1 1 d . . .
H9 H -0.0772 0.1830 0.7408 0.098 Uiso 1 1 calc R . .
C10 C -0.2016(12) 0.2174(5) 0.6517(8) 0.087(4) Uani 1 1 d . . .
H10 H -0.2774 0.2128 0.6713 0.104 Uiso 1 1 calc R . .
C11 C -0.2137(10) 0.2425(4) 0.5802(8) 0.079(3) Uani 1 1 d . . .
H11 H -0.2970 0.2530 0.5520 0.094 Uiso 1 1 calc R . .
C12 C -0.0998(8) 0.2518(3) 0.5512(5) 0.051(2) Uani 1 1 d . . .
C13 C -0.1222(9) 0.2827(4) 0.4781(5) 0.058(2) Uani 1 1 d . . .
C14 C -0.2255(11) 0.2869(5) 0.4217(7) 0.079(3) Uani 1 1 d . . .
H14 H -0.3096 0.2698 0.4198 0.095 Uiso 1 1 calc R . .
C15 C -0.1841(16) 0.3223(6) 0.3646(7) 0.103(5) Uani 1 1 d . . .
H15 H -0.2353 0.3321 0.3178 0.123 Uiso 1 1 calc R . .
C16 C -0.0593(15) 0.3386(5) 0.3904(6) 0.087(4) Uani 1 1 d . . .
H16 H -0.0080 0.3626 0.3643 0.104 Uiso 1 1 calc R . .
C17 C 0.2928(8) 0.1859(3) 0.6190(4) 0.0437(18) Uani 1 1 d . . .
C18 C 0.2624(10) 0.1215(4) 0.6154(5) 0.062(2) Uani 1 1 d . . .
H18 H 0.1835 0.1079 0.5848 0.074 Uiso 1 1 calc R . .
C19 C 0.3462(12) 0.0771(5) 0.6560(6) 0.076(3) Uani 1 1 d . . .
H19 H 0.3255 0.0337 0.6521 0.091 Uiso 1 1 calc R . .
C20 C 0.4604(11) 0.0978(5) 0.7024(6) 0.068(3) Uani 1 1 d . . .
H20 H 0.5179 0.0683 0.7302 0.082 Uiso 1 1 calc R . .
C21 C 0.4910(10) 0.1621(5) 0.7083(6) 0.068(3) Uani 1 1 d . . .
H21 H 0.5678 0.1762 0.7406 0.081 Uiso 1 1 calc R . .
C22 C 0.4072(9) 0.2048(4) 0.6662(5) 0.052(2) Uani 1 1 d . . .
H22 H 0.4286 0.2481 0.6697 0.063 Uiso 1 1 calc R . .
C23 C 0.1795(9) 0.3549(4) 0.6591(5) 0.050(2) Uani 1 1 d . . .
C24 C 0.2383(11) 0.3382(4) 0.7308(5) 0.063(2) Uani 1 1 d . . .
H24 H 0.3237 0.3211 0.7413 0.075 Uiso 1 1 calc R . .
C25 C 0.1696(16) 0.3469(6) 0.7874(7) 0.093(4) Uani 1 1 d . . .
H25 H 0.2102 0.3359 0.8360 0.112 Uiso 1 1 calc R . .
C26 C 0.0456(17) 0.3710(7) 0.7740(8) 0.101(4) Uani 1 1 d . . .
H26 H 0.0010 0.3757 0.8128 0.121 Uiso 1 1 calc R . .
C27 C -0.0146(13) 0.3885(6) 0.7032(8) 0.094(4) Uani 1 1 d . . .
H27 H -0.0996 0.4061 0.6942 0.113 Uiso 1 1 calc R . .
C28 C 0.0507(10) 0.3803(4) 0.6446(6) 0.062(2) Uani 1 1 d . . .
H28 H 0.0091 0.3915 0.5962 0.074 Uiso 1 1 calc R . .
C29 C 0.3841(10) 0.4817(4) 0.6821(5) 0.050(2) Uani 1 1 d . . .
C30 C 0.5111(11) 0.5038(5) 0.7087(6) 0.074(3) Uani 1 1 d . . .
H30 H 0.5759 0.4963 0.6811 0.088 Uiso 1 1 calc R . .
C31 C 0.5450(15) 0.5369(6) 0.7754(7) 0.095(4) Uani 1 1 d . . .
H31 H 0.6321 0.5507 0.7923 0.114 Uiso 1 1 calc R . .
C32 C 0.4515(15) 0.5494(5) 0.8163(6) 0.085(4) Uani 1 1 d . . .
H32 H 0.4739 0.5725 0.8605 0.101 Uiso 1 1 calc R . .
C33 C 0.3275(14) 0.5282(5) 0.7923(6) 0.082(3) Uani 1 1 d . . .
H33 H 0.2642 0.5363 0.8207 0.099 Uiso 1 1 calc R . .
C34 C 0.2901(11) 0.4939(4) 0.7247(6) 0.072(3) Uani 1 1 d . . .
H34 H 0.2032 0.4795 0.7090 0.086 Uiso 1 1 calc R . .
C35 C 0.2121(8) 0.4984(3) 0.5376(5) 0.0458(19) Uani 1 1 d . . .
C36 C 0.1294(12) 0.4766(4) 0.4749(6) 0.068(3) Uani 1 1 d . . .
H36 H 0.1411 0.4353 0.4585 0.082 Uiso 1 1 calc R . .
C37 C 0.0281(12) 0.5141(5) 0.4346(6) 0.082(3) Uani 1 1 d . . .
H37 H -0.0260 0.4982 0.3913 0.098 Uiso 1 1 calc R . .
C38 C 0.0085(11) 0.5727(5) 0.4580(6) 0.077(3) Uani 1 1 d . . .
H38 H -0.0613 0.5973 0.4320 0.092 Uiso 1 1 calc R . .
C39 C 0.0912(14) 0.5970(5) 0.5207(7) 0.091(4) Uani 1 1 d . . .
H39 H 0.0783 0.6385 0.5362 0.110 Uiso 1 1 calc R . .
C40 C 0.1932(12) 0.5604(4) 0.5608(6) 0.078(3) Uani 1 1 d . . .
H40 H 0.2489 0.5770 0.6031 0.093 Uiso 1 1 calc R . .
C41 C 0.4838(9) 0.4498(3) 0.5535(5) 0.047(2) Uani 1 1 d . . .
C42 C 0.5801(9) 0.4024(3) 0.5734(6) 0.060(2) Uani 1 1 d . . .
H42 H 0.5643 0.3687 0.6035 0.072 Uiso 1 1 calc R . .
C43 C 0.6970(10) 0.4047(4) 0.5497(7) 0.075(3) Uani 1 1 d . . .
H43 H 0.7595 0.3724 0.5634 0.090 Uiso 1 1 calc R . .
C44 C 0.7233(11) 0.4537(5) 0.5059(7) 0.075(3) Uani 1 1 d . . .
H44 H 0.8038 0.4556 0.4905 0.090 Uiso 1 1 calc R . .
C45 C 0.6303(11) 0.4998(5) 0.4852(6) 0.071(3) Uani 1 1 d . . .
H45 H 0.6472 0.5329 0.4546 0.085 Uiso 1 1 calc R . .
C46 C 0.5107(10) 0.4989(4) 0.5085(5) 0.058(2) Uani 1 1 d . . .
H46 H 0.4487 0.5313 0.4939 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 C23 1.863(9) . ?
Ni1 O2 1.987(6) . ?
Ni1 P1 2.2138(19) . ?
Ni1 P2 2.230(2) . ?
O1 C16 1.370(12) . ?
O1 C13 1.381(11) . ?
O2 S1 1.481(6) . ?
O3 S1 1.419(7) . ?
O4 S1 1.430(7) . ?
P1 C7 1.831(8) . ?
P1 C17 1.831(8) . ?
P1 C1 1.845(8) . ?
P2 C29 1.816(9) . ?
P2 C41 1.820(9) . ?
P2 C35 1.826(8) . ?
S1 C2 1.776(9) . ?
C1 C6 1.394(12) . ?
C1 C2 1.404(12) . ?
C2 C3 1.377(12) . ?
C3 C4 1.365(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.389(12) . ?
C7 C12 1.393(12) . ?
C8 C9 1.393(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.461(13) . ?
C13 C14 1.322(13) . ?
C14 C15 1.418(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.317(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.365(12) . ?
C17 C18 1.380(11) . ?
C18 C19 1.376(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(13) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.372(13) . ?
C23 C28 1.401(13) . ?
C24 C25 1.386(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.345(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(19) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.375(13) . ?
C29 C34 1.389(13) . ?
C30 C31 1.385(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.364(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.335(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.413(14) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.358(13) . ?
C35 C40 1.390(11) . ?
C36 C37 1.387(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.328(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.380(11) . ?
C41 C42 1.395(11) . ?
C42 C43 1.363(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(13) . ?
C45 H45 0.9300 . ?
C46 H46 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
C23 Ni1 O2 169.9(4) . . ?
C23 Ni1 P1 89.9(2) . . ?
O2 Ni1 P1 92.01(15) . . ?
C23 Ni1 P2 89.5(2) . . ?
O2 Ni1 P2 88.91(15) . . ?
P1 Ni1 P2 178.13(10) . . ?
C16 O1 C13 105.7(9) . . ?
S1 O2 Ni1 123.6(3) . . ?
C7 P1 C17 103.8(4) . . ?
C7 P1 C1 106.2(4) . . ?
C17 P1 C1 101.4(3) . . ?
C7 P1 Ni1 114.6(2) . . ?
C17 P1 Ni1 114.4(3) . . ?
C1 P1 Ni1 114.9(3) . . ?
C29 P2 C41 102.7(4) . . ?
C29 P2 C35 104.6(4) . . ?
C41 P2 C35 107.0(4) . . ?
C29 P2 Ni1 123.2(3) . . ?
C41 P2 Ni1 109.4(2) . . ?
C35 P2 Ni1 108.8(3) . . ?
O3 S1 O4 115.6(5) . . ?
O3 S1 O2 111.1(4) . . ?
O4 S1 O2 111.8(4) . . ?
O3 S1 C2 106.1(4) . . ?
O4 S1 C2 106.7(4) . . ?
O2 S1 C2 104.6(4) . . ?
C6 C1 C2 117.7(8) . . ?
C6 C1 P1 121.2(7) . . ?
C2 C1 P1 121.1(6) . . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 S1 118.7(7) . . ?
C1 C2 S1 120.8(6) . . ?
C4 C3 C2 120.5(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.6(9) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.0(9) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.0(8) . . ?
C8 C7 P1 116.6(7) . . ?
C12 C7 P1 124.1(7) . . ?
C7 C8 C9 121.6(10) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 118.7(11) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.8(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 119.6(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.2(9) . . ?
C7 C12 C13 125.6(8) . . ?
C11 C12 C13 115.3(9) . . ?
C14 C13 O1 109.7(10) . . ?
C14 C13 C12 133.9(10) . . ?
O1 C13 C12 116.5(7) . . ?
C13 C14 C15 107.2(11) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
C16 C15 C14 106.9(10) . . ?
C16 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
C15 C16 O1 110.5(12) . . ?
C15 C16 H16 124.7 . . ?
O1 C16 H16 124.7 . . ?
C22 C17 C18 118.0(7) . . ?
C22 C17 P1 120.8(6) . . ?
C18 C17 P1 121.2(6) . . ?
C19 C18 C17 121.6(9) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 118.7(9) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.6(9) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.2(10) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C17 121.9(9) . . ?
C21 C22 H22 119.0 . . ?
C17 C22 H22 119.0 . . ?
C24 C23 C28 119.2(9) . . ?
C24 C23 Ni1 125.3(8) . . ?
C28 C23 Ni1 115.5(7) . . ?
C23 C24 C25 119.6(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 121.7(12) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.9(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.3(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.4(10) . . ?
C27 C28 H28 120.3 . . ?
C23 C28 H28 120.3 . . ?
C30 C29 C34 117.4(9) . . ?
C30 C29 P2 122.4(7) . . ?
C34 C29 P2 120.0(7) . . ?
C29 C30 C31 121.8(12) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C30 120.3(12) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 119.4(10) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 121.5(12) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C29 C34 C33 119.5(11) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C40 118.0(8) . . ?
C36 C35 P2 119.0(6) . . ?
C40 C35 P2 122.8(7) . . ?
C35 C36 C37 121.9(9) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 119.8(11) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.2(10) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.4(9) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.7(10) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C46 C41 C42 117.6(8) . . ?
C46 C41 P2 124.8(7) . . ?
C42 C41 P2 117.5(6) . . ?
C43 C42 C41 121.2(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.7(10) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.0(10) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 121.6(9) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C41 C46 C45 119.8(9) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?

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
C23 Ni1 O2 S1 -142.6(15) . . . . ?
P1 Ni1 O2 S1 -41.7(4) . . . . ?
P2 Ni1 O2 S1 136.6(4) . . . . ?
C23 Ni1 P1 C7 32.8(4) . . . . ?
O2 Ni1 P1 C7 -137.3(4) . . . . ?
P2 Ni1 P1 C7 103(3) . . . . ?
C23 Ni1 P1 C17 -86.9(4) . . . . ?
O2 Ni1 P1 C17 103.0(3) . . . . ?
P2 Ni1 P1 C17 -17(3) . . . . ?
C23 Ni1 P1 C1 156.3(4) . . . . ?
O2 Ni1 P1 C1 -13.9(3) . . . . ?
P2 Ni1 P1 C1 -133(3) . . . . ?
C23 Ni1 P2 C29 32.0(5) . . . . ?
O2 Ni1 P2 C29 -157.9(4) . . . . ?
P1 Ni1 P2 C29 -38(3) . . . . ?
C23 Ni1 P2 C41 152.7(4) . . . . ?
O2 Ni1 P2 C41 -37.3(4) . . . . ?
P1 Ni1 P2 C41 82(3) . . . . ?
C23 Ni1 P2 C35 -90.7(4) . . . . ?
O2 Ni1 P2 C35 79.4(3) . . . . ?
P1 Ni1 P2 C35 -161(3) . . . . ?
Ni1 O2 S1 O3 -36.4(5) . . . . ?
Ni1 O2 S1 O4 -167.2(5) . . . . ?
Ni1 O2 S1 C2 77.7(5) . . . . ?
C7 P1 C1 C6 -19.5(7) . . . . ?
C17 P1 C1 C6 88.7(7) . . . . ?
Ni1 P1 C1 C6 -147.3(6) . . . . ?
C7 P1 C1 C2 159.5(6) . . . . ?
C17 P1 C1 C2 -92.4(6) . . . . ?
Ni1 P1 C1 C2 31.6(7) . . . . ?
C6 C1 C2 C3 -2.0(11) . . . . ?
P1 C1 C2 C3 179.0(6) . . . . ?
C6 C1 C2 S1 -180.0(6) . . . . ?
P1 C1 C2 S1 1.1(9) . . . . ?
O3 S1 C2 C3 -113.9(7) . . . . ?
O4 S1 C2 C3 9.9(8) . . . . ?
O2 S1 C2 C3 128.6(6) . . . . ?
O3 S1 C2 C1 64.1(7) . . . . ?
O4 S1 C2 C1 -172.1(6) . . . . ?
O2 S1 C2 C1 -53.4(7) . . . . ?
C1 C2 C3 C4 1.2(13) . . . . ?
S1 C2 C3 C4 179.2(7) . . . . ?
C2 C3 C4 C5 -0.3(15) . . . . ?
C3 C4 C5 C6 0.3(16) . . . . ?
C4 C5 C6 C1 -1.1(14) . . . . ?
C2 C1 C6 C5 1.9(12) . . . . ?
P1 C1 C6 C5 -179.1(7) . . . . ?
C17 P1 C7 C8 26.4(7) . . . . ?
C1 P1 C7 C8 132.9(6) . . . . ?
Ni1 P1 C7 C8 -99.1(6) . . . . ?
C17 P1 C7 C12 -160.5(7) . . . . ?
C1 P1 C7 C12 -54.0(7) . . . . ?
Ni1 P1 C7 C12 74.0(7) . . . . ?
C12 C7 C8 C9 1.5(12) . . . . ?
P1 C7 C8 C9 175.0(7) . . . . ?
C7 C8 C9 C10 0.4(15) . . . . ?
C8 C9 C10 C11 0.0(17) . . . . ?
C9 C10 C11 C12 -2.2(16) . . . . ?
C8 C7 C12 C11 -3.7(11) . . . . ?
P1 C7 C12 C11 -176.6(6) . . . . ?
C8 C7 C12 C13 176.0(7) . . . . ?
P1 C7 C12 C13 3.1(11) . . . . ?
C10 C11 C12 C7 4.1(13) . . . . ?
C10 C11 C12 C13 -175.7(9) . . . . ?
C16 O1 C13 C14 -1.2(9) . . . . ?
C16 O1 C13 C12 178.8(7) . . . . ?
C7 C12 C13 C14 154.9(10) . . . . ?
C11 C12 C13 C14 -25.4(14) . . . . ?
C7 C12 C13 O1 -25.0(11) . . . . ?
C11 C12 C13 O1 154.8(7) . . . . ?
O1 C13 C14 C15 1.6(11) . . . . ?
C12 C13 C14 C15 -178.3(9) . . . . ?
C13 C14 C15 C16 -1.4(12) . . . . ?
C14 C15 C16 O1 0.7(13) . . . . ?
C13 O1 C16 C15 0.3(11) . . . . ?
C7 P1 C17 C22 -121.8(7) . . . . ?
C1 P1 C17 C22 128.2(7) . . . . ?
Ni1 P1 C17 C22 3.8(8) . . . . ?
C7 P1 C17 C18 56.6(8) . . . . ?
C1 P1 C17 C18 -53.4(8) . . . . ?
Ni1 P1 C17 C18 -177.8(6) . . . . ?
C22 C17 C18 C19 -2.0(13) . . . . ?
P1 C17 C18 C19 179.5(8) . . . . ?
C17 C18 C19 C20 1.7(16) . . . . ?
C18 C19 C20 C21 0.0(16) . . . . ?
C19 C20 C21 C22 -1.3(15) . . . . ?
C20 C21 C22 C17 0.9(14) . . . . ?
C18 C17 C22 C21 0.7(13) . . . . ?
P1 C17 C22 C21 179.2(7) . . . . ?
O2 Ni1 C23 C24 -173.9(13) . . . . ?
P1 Ni1 C23 C24 85.1(7) . . . . ?
P2 Ni1 C23 C24 -93.2(7) . . . . ?
O2 Ni1 C23 C28 8(2) . . . . ?
P1 Ni1 C23 C28 -93.0(6) . . . . ?
P2 Ni1 C23 C28 88.8(6) . . . . ?
C28 C23 C24 C25 -0.2(12) . . . . ?
Ni1 C23 C24 C25 -178.2(7) . . . . ?
C23 C24 C25 C26 0.6(16) . . . . ?
C24 C25 C26 C27 -1.2(19) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C23 -1.1(16) . . . . ?
C24 C23 C28 C27 0.5(12) . . . . ?
Ni1 C23 C28 C27 178.6(7) . . . . ?
C41 P2 C29 C30 -3.1(8) . . . . ?
C35 P2 C29 C30 -114.8(8) . . . . ?
Ni1 P2 C29 C30 120.6(7) . . . . ?
C41 P2 C29 C34 171.7(7) . . . . ?
C35 P2 C29 C34 60.0(8) . . . . ?
Ni1 P2 C29 C34 -64.6(8) . . . . ?
C34 C29 C30 C31 0.0(15) . . . . ?
P2 C29 C30 C31 175.0(8) . . . . ?
C29 C30 C31 C32 -1.0(18) . . . . ?
C30 C31 C32 C33 1.4(18) . . . . ?
C31 C32 C33 C34 -0.9(17) . . . . ?
C30 C29 C34 C33 0.5(14) . . . . ?
P2 C29 C34 C33 -174.6(8) . . . . ?
C32 C33 C34 C29 0.0(16) . . . . ?
C29 P2 C35 C36 -162.3(8) . . . . ?
C41 P2 C35 C36 89.1(8) . . . . ?
Ni1 P2 C35 C36 -29.0(8) . . . . ?
C29 P2 C35 C40 13.0(9) . . . . ?
C41 P2 C35 C40 -95.5(9) . . . . ?
Ni1 P2 C35 C40 146.4(8) . . . . ?
C40 C35 C36 C37 -0.4(16) . . . . ?
P2 C35 C36 C37 175.2(9) . . . . ?
C35 C36 C37 C38 -1.2(19) . . . . ?
C36 C37 C38 C39 2.2(19) . . . . ?
C37 C38 C39 C40 -1.5(19) . . . . ?
C38 C39 C40 C35 -0.1(19) . . . . ?
C36 C35 C40 C39 1.0(16) . . . . ?
P2 C35 C40 C39 -174.4(9) . . . . ?
C29 P2 C41 C46 -93.1(8) . . . . ?
C35 P2 C41 C46 16.7(8) . . . . ?
Ni1 P2 C41 C46 134.4(7) . . . . ?
C29 P2 C41 C42 84.6(7) . . . . ?
C35 P2 C41 C42 -165.5(7) . . . . ?
Ni1 P2 C41 C42 -47.8(7) . . . . ?
C46 C41 C42 C43 0.3(13) . . . . ?
P2 C41 C42 C43 -177.6(8) . . . . ?
C41 C42 C43 C44 0.4(15) . . . . ?
C42 C43 C44 C45 -1.2(16) . . . . ?
C43 C44 C45 C46 1.3(17) . . . . ?
C42 C41 C46 C45 -0.2(13) . . . . ?
P2 C41 C46 C45 177.5(8) . . . . ?
C44 C45 C46 C41 -0.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.270
_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_161021d
_database_code_depnum_ccdc_archive 'CCDC 1512481'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H40 Cl2 Ni O4 P2 S'
_chemical_formula_weight         940.44

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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'

_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                   18.0878(16)
_cell_length_b                   13.8845(13)
_cell_length_c                   17.3793(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.127(2)
_cell_angle_gamma                90.00
_cell_volume                     4282.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4457
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      22.453

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            21422
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7530
_reflns_number_gt                4772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0708P)²+1.7130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7530
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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 0.28532(3) 0.50856(3) 0.83509(3) 0.03098(16) Uani 1 1 d . . .
P1 P 0.21862(6) 0.37768(7) 0.81232(6) 0.0330(3) Uani 1 1 d . . .
P2 P 0.36046(6) 0.63393(7) 0.85724(6) 0.0315(3) Uani 1 1 d . . .
S1 S 0.20370(6) 0.50058(7) 0.96970(6) 0.0376(3) Uani 1 1 d . . .
Cl1 Cl 0.11535(13) 0.64965(16) 0.55469(14) 0.1262(7) Uani 1 1 d . . .
Cl2 Cl 0.19306(12) 0.64622(18) 0.42751(13) 0.1272(8) Uani 1 1 d . . .
O1 O 0.10797(16) 0.5287(2) 0.74486(17) 0.0454(7) Uani 1 1 d . . .
O2 O 0.22784(14) 0.55784(18) 0.90768(16) 0.0357(6) Uani 1 1 d . . .
O3 O 0.26115(17) 0.4359(2) 1.00464(19) 0.0580(9) Uani 1 1 d . . .
O4 O 0.17317(18) 0.5612(2) 1.02060(18) 0.0571(9) Uani 1 1 d . . .
C1 C 0.0751(2) 0.4586(3) 0.6941(3) 0.0448(11) Uani 1 1 d . . .
C2 C 0.0008(3) 0.4572(3) 0.6909(3) 0.0559(13) Uani 1 1 d . . .
H2 H -0.0339 0.4174 0.6594 0.067 Uiso 1 1 calc R . .
C3 C -0.0154(3) 0.5266(3) 0.7438(3) 0.0542(13) Uani 1 1 d . . .
C4 C 0.0511(3) 0.5689(3) 0.7750(3) 0.0479(12) Uani 1 1 d . . .
C5 C 0.0597(3) 0.6392(4) 0.8305(3) 0.0620(14) Uani 1 1 d . . .
H5 H 0.1059 0.6684 0.8492 0.074 Uiso 1 1 calc R . .
C6 C -0.0038(4) 0.6639(4) 0.8571(3) 0.0755(18) Uani 1 1 d . . .
H6 H -0.0013 0.7116 0.8951 0.091 Uiso 1 1 calc R . .
C7 C -0.0708(4) 0.6204(5) 0.8292(4) 0.084(2) Uani 1 1 d . . .
H7 H -0.1129 0.6381 0.8492 0.101 Uiso 1 1 calc R . .
C8 C -0.0777(3) 0.5525(4) 0.7734(4) 0.0764(17) Uani 1 1 d . . .
H8 H -0.1240 0.5233 0.7550 0.092 Uiso 1 1 calc R . .
C9 C 0.1247(2) 0.3953(3) 0.6629(3) 0.0424(10) Uani 1 1 d . . .
C10 C 0.1866(2) 0.3508(3) 0.7094(2) 0.0356(9) Uani 1 1 d . . .
C11 C 0.2300(3) 0.2912(3) 0.6738(3) 0.0431(11) Uani 1 1 d . . .
H11 H 0.2722 0.2624 0.7041 0.052 Uiso 1 1 calc R . .
C12 C 0.2134(3) 0.2724(3) 0.5955(3) 0.0557(13) Uani 1 1 d . . .
H12 H 0.2441 0.2317 0.5729 0.067 Uiso 1 1 calc R . .
C13 C 0.1514(3) 0.3138(4) 0.5504(3) 0.0648(15) Uani 1 1 d . . .
H13 H 0.1390 0.3002 0.4971 0.078 Uiso 1 1 calc R . .
C14 C 0.1081(3) 0.3746(4) 0.5834(3) 0.0568(13) Uani 1 1 d . . .
H14 H 0.0663 0.4031 0.5520 0.068 Uiso 1 1 calc R . .
C15 C 0.1367(2) 0.3716(3) 0.8571(2) 0.0338(9) Uani 1 1 d . . .
C16 C 0.1301(2) 0.4265(3) 0.9219(2) 0.0327(9) Uani 1 1 d . . .
C17 C 0.0674(2) 0.4207(3) 0.9541(3) 0.0446(11) Uani 1 1 d . . .
H17 H 0.0636 0.4583 0.9974 0.054 Uiso 1 1 calc R . .
C18 C 0.0101(3) 0.3600(3) 0.9233(3) 0.0524(12) Uani 1 1 d . . .
H18 H -0.0330 0.3567 0.9450 0.063 Uiso 1 1 calc R . .
C19 C 0.0162(3) 0.3043(3) 0.8604(3) 0.0502(12) Uani 1 1 d . . .
H19 H -0.0223 0.2618 0.8399 0.060 Uiso 1 1 calc R . .
C20 C 0.0776(2) 0.3103(3) 0.8277(3) 0.0441(11) Uani 1 1 d . . .
H20 H 0.0804 0.2723 0.7843 0.053 Uiso 1 1 calc R . .
C21 C 0.2695(2) 0.2712(3) 0.8518(2) 0.0372(10) Uani 1 1 d . . .
C22 C 0.3378(3) 0.2803(3) 0.9011(3) 0.0456(11) Uani 1 1 d . . .
H22 H 0.3577 0.3413 0.9136 0.055 Uiso 1 1 calc R . .
C23 C 0.3766(3) 0.2019(4) 0.9319(3) 0.0579(13) Uani 1 1 d . . .
H23 H 0.4233 0.2090 0.9649 0.069 Uiso 1 1 calc R . .
C24 C 0.3475(3) 0.1126(4) 0.9147(3) 0.0646(15) Uani 1 1 d . . .
H24 H 0.3745 0.0585 0.9355 0.078 Uiso 1 1 calc R . .
C25 C 0.2797(3) 0.1024(3) 0.8678(3) 0.0634(14) Uani 1 1 d . . .
H25 H 0.2594 0.0413 0.8568 0.076 Uiso 1 1 calc R . .
C26 C 0.2409(3) 0.1809(3) 0.8365(3) 0.0558(13) Uani 1 1 d . . .
H26 H 0.1939 0.1732 0.8041 0.067 Uiso 1 1 calc R . .
C27 C 0.4551(2) 0.6322(2) 0.8379(2) 0.0336(9) Uani 1 1 d . . .
C28 C 0.5176(2) 0.6397(3) 0.8964(3) 0.0455(11) Uani 1 1 d . . .
H28 H 0.5119 0.6462 0.9482 0.055 Uiso 1 1 calc R . .
C29 C 0.5879(3) 0.6377(3) 0.8790(3) 0.0568(13) Uani 1 1 d . . .
H29 H 0.6300 0.6426 0.9191 0.068 Uiso 1 1 calc R . .
C30 C 0.5968(3) 0.6287(3) 0.8037(3) 0.0541(13) Uani 1 1 d . . .
H30 H 0.6449 0.6273 0.7924 0.065 Uiso 1 1 calc R . .
C31 C 0.5365(3) 0.6218(3) 0.7456(3) 0.0519(12) Uani 1 1 d . . .
H31 H 0.5428 0.6165 0.6940 0.062 Uiso 1 1 calc R . .
C32 C 0.4652(2) 0.6226(3) 0.7622(3) 0.0422(10) Uani 1 1 d . . .
H32 H 0.4235 0.6166 0.7217 0.051 Uiso 1 1 calc R . .
C33 C 0.3775(2) 0.6681(3) 0.9589(2) 0.0373(10) Uani 1 1 d . . .
C34 C 0.3800(3) 0.7609(3) 0.9849(3) 0.0510(12) Uani 1 1 d . . .
H34 H 0.3671 0.8111 0.9494 0.061 Uiso 1 1 calc R . .
C35 C 0.4012(3) 0.7799(4) 1.0625(3) 0.0699(16) Uani 1 1 d . . .
H35 H 0.4024 0.8432 1.0802 0.084 Uiso 1 1 calc R . .
C36 C 0.4208(3) 0.7069(4) 1.1142(3) 0.0703(16) Uani 1 1 d . . .
H36 H 0.4366 0.7205 1.1672 0.084 Uiso 1 1 calc R . .
C37 C 0.4177(3) 0.6156(4) 1.0896(3) 0.0649(15) Uani 1 1 d . . .
H37 H 0.4307 0.5658 1.1255 0.078 Uiso 1 1 calc R . .
C38 C 0.3955(3) 0.5954(3) 1.0123(3) 0.0513(12) Uani 1 1 d . . .
H38 H 0.3926 0.5317 0.9954 0.062 Uiso 1 1 calc R . .
C39 C 0.3197(2) 0.7359(3) 0.8019(2) 0.0372(10) Uani 1 1 d . . .
C40 C 0.2469(3) 0.7320(3) 0.7613(3) 0.0560(13) Uani 1 1 d . . .
H40 H 0.2182 0.6770 0.7641 0.067 Uiso 1 1 calc R . .
C41 C 0.2163(3) 0.8076(4) 0.7171(3) 0.0761(18) Uani 1 1 d . . .
H41 H 0.1669 0.8041 0.6896 0.091 Uiso 1 1 calc R . .
C42 C 0.2572(4) 0.8883(4) 0.7125(3) 0.0792(18) Uani 1 1 d . . .
H42 H 0.2363 0.9394 0.6812 0.095 Uiso 1 1 calc R . .
C43 C 0.3282(4) 0.8945(4) 0.7533(3) 0.0672(15) Uani 1 1 d . . .
H43 H 0.3557 0.9507 0.7515 0.081 Uiso 1 1 calc R . .
C44 C 0.3596(3) 0.8189(3) 0.7970(3) 0.0498(12) Uani 1 1 d . . .
H44 H 0.4091 0.8234 0.8241 0.060 Uiso 1 1 calc R . .
C45 C 0.3330(2) 0.4720(3) 0.7539(2) 0.0340(9) Uani 1 1 d . . .
C46 C 0.3956(2) 0.4153(3) 0.7629(3) 0.0447(11) Uani 1 1 d . . .
H46 H 0.4179 0.3942 0.8128 0.054 Uiso 1 1 calc R . .
C47 C 0.4265(3) 0.3889(3) 0.7001(3) 0.0587(13) Uani 1 1 d . . .
H47 H 0.4684 0.3487 0.7078 0.070 Uiso 1 1 calc R . .
C48 C 0.3969(4) 0.4204(4) 0.6274(3) 0.0697(16) Uani 1 1 d . . .
H48 H 0.4189 0.4037 0.5851 0.084 Uiso 1 1 calc R . .
C49 C 0.3346(3) 0.4768(4) 0.6169(3) 0.0631(15) Uani 1 1 d . . .
H49 H 0.3132 0.4977 0.5667 0.076 Uiso 1 1 calc R . .
C50 C 0.3030(3) 0.5032(3) 0.6787(2) 0.0435(11) Uani 1 1 d . . .
H50 H 0.2606 0.5426 0.6703 0.052 Uiso 1 1 calc R . .
C51 C 0.1847(4) 0.7004(5) 0.5140(4) 0.097(2) Uani 1 1 d . . .
H51A H 0.2323 0.6955 0.5507 0.116 Uiso 1 1 calc R . .
H51B H 0.1737 0.7683 0.5046 0.116 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 C45 1.860(4) . ?
Ni1 O2 1.910(3) . ?
Ni1 P1 2.1748(11) . ?
Ni1 P2 2.1962(11) . ?
P1 C15 1.804(4) . ?
P1 C21 1.805(4) . ?
P1 C10 1.809(4) . ?
P2 C39 1.789(4) . ?
P2 C33 1.798(4) . ?
P2 C27 1.807(4) . ?
S1 O4 1.409(3) . ?
S1 O3 1.418(3) . ?
S1 O2 1.472(3) . ?
S1 C16 1.758(4) . ?
Cl1 C51 1.707(7) . ?
Cl2 C51 1.713(7) . ?
O1 C4 1.361(5) . ?
O1 C1 1.371(5) . ?
C1 C2 1.334(6) . ?
C1 C9 1.434(6) . ?
C2 C3 1.402(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(7) . ?
C3 C8 1.372(7) . ?
C4 C5 1.360(7) . ?
C5 C6 1.362(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.356(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.341(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.387(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.368(6) . ?
C11 C12 1.360(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.384(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.362(6) . ?
C17 C18 1.362(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.361(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.343(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.363(6) . ?
C21 C22 1.366(6) . ?
C22 C23 1.348(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.369(6) . ?
C27 C32 1.370(6) . ?
C28 C29 1.363(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.354(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.340(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.363(6) . ?
C33 C38 1.367(6) . ?
C34 C35 1.355(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.336(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.355(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.370(6) . ?
C39 C44 1.372(6) . ?
C40 C41 1.354(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.353(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.343(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.363(6) . ?
C45 C50 1.385(6) . ?
C46 C47 1.368(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.348(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.355(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 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
C45 Ni1 O2 171.83(15) . . ?
C45 Ni1 P1 87.50(12) . . ?
O2 Ni1 P1 93.78(8) . . ?
C45 Ni1 P2 89.27(12) . . ?
O2 Ni1 P2 89.86(8) . . ?
P1 Ni1 P2 175.50(5) . . ?
C15 P1 C21 101.45(18) . . ?
C15 P1 C10 106.47(18) . . ?
C21 P1 C10 104.45(19) . . ?
C15 P1 Ni1 115.72(13) . . ?
C21 P1 Ni1 113.01(14) . . ?
C10 P1 Ni1 114.36(13) . . ?
C39 P2 C33 107.16(19) . . ?
C39 P2 C27 102.55(19) . . ?
C33 P2 C27 101.37(19) . . ?
C39 P2 Ni1 110.86(14) . . ?
C33 P2 Ni1 111.35(14) . . ?
C27 P2 Ni1 122.23(12) . . ?
O4 S1 O3 116.9(2) . . ?
O4 S1 O2 110.17(18) . . ?
O3 S1 O2 111.04(18) . . ?
O4 S1 C16 107.09(19) . . ?
O3 S1 C16 104.92(18) . . ?
O2 S1 C16 105.90(17) . . ?
C4 O1 C1 105.8(3) . . ?
S1 O2 Ni1 124.51(16) . . ?
C2 C1 O1 110.2(4) . . ?
C2 C1 C9 132.3(4) . . ?
O1 C1 C9 116.9(4) . . ?
C1 C2 C3 107.4(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
C4 C3 C8 117.8(5) . . ?
C4 C3 C2 106.2(4) . . ?
C8 C3 C2 135.7(5) . . ?
C3 C4 C5 124.5(5) . . ?
C3 C4 O1 110.3(4) . . ?
C5 C4 O1 125.2(5) . . ?
C4 C5 C6 115.7(6) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 H5 122.2 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 121.6(6) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C3 119.1(6) . . ?
C7 C8 H8 120.5 . . ?
C3 C8 H8 120.5 . . ?
C14 C9 C10 118.8(4) . . ?
C14 C9 C1 118.2(4) . . ?
C10 C9 C1 122.9(4) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 P1 118.1(3) . . ?
C9 C10 P1 123.4(3) . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 121.3(5) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C20 117.2(4) . . ?
C16 C15 P1 122.1(3) . . ?
C20 C15 P1 120.7(3) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 S1 117.1(3) . . ?
C15 C16 S1 122.1(3) . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 P1 122.2(3) . . ?
C22 C21 P1 119.7(3) . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.0(5) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C32 118.5(4) . . ?
C28 C27 P2 122.5(3) . . ?
C32 C27 P2 119.1(3) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.4(4) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C38 119.0(4) . . ?
C34 C33 P2 124.2(3) . . ?
C38 C33 P2 116.5(3) . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.5(5) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 117.8(4) . . ?
C40 C39 P2 120.1(3) . . ?
C44 C39 P2 122.1(3) . . ?
C41 C40 C39 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.1(5) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 117.0(4) . . ?
C46 C45 Ni1 124.6(3) . . ?
C50 C45 Ni1 118.4(3) . . ?
C45 C46 C47 121.5(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 120.8(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 118.9(5) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 120.8(5) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
Cl1 C51 Cl2 112.2(4) . . ?
Cl1 C51 H51A 109.2 . . ?
Cl2 C51 H51A 109.2 . . ?
Cl1 C51 H51B 109.2 . . ?
Cl2 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?

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
C45 Ni1 P1 C15 -165.89(19) . . . . ?
O2 Ni1 P1 C15 6.04(16) . . . . ?
P2 Ni1 P1 C15 150.0(6) . . . . ?
C45 Ni1 P1 C21 77.8(2) . . . . ?
O2 Ni1 P1 C21 -110.32(17) . . . . ?
P2 Ni1 P1 C21 33.7(6) . . . . ?
C45 Ni1 P1 C10 -41.6(2) . . . . ?
O2 Ni1 P1 C10 130.35(17) . . . . ?
P2 Ni1 P1 C10 -85.7(6) . . . . ?
C45 Ni1 P2 C39 90.97(19) . . . . ?
O2 Ni1 P2 C39 -80.91(17) . . . . ?
P1 Ni1 P2 C39 135.0(6) . . . . ?
C45 Ni1 P2 C33 -149.8(2) . . . . ?
O2 Ni1 P2 C33 38.30(17) . . . . ?
P1 Ni1 P2 C33 -105.8(6) . . . . ?
C45 Ni1 P2 C27 -30.0(2) . . . . ?
O2 Ni1 P2 C27 158.08(18) . . . . ?
P1 Ni1 P2 C27 14.0(6) . . . . ?
O4 S1 O2 Ni1 170.52(19) . . . . ?
O3 S1 O2 Ni1 39.3(2) . . . . ?
C16 S1 O2 Ni1 -74.0(2) . . . . ?
C45 Ni1 O2 S1 143.1(9) . . . . ?
P1 Ni1 O2 S1 44.34(19) . . . . ?
P2 Ni1 O2 S1 -133.01(18) . . . . ?
C4 O1 C1 C2 1.8(5) . . . . ?
C4 O1 C1 C9 -171.0(4) . . . . ?
O1 C1 C2 C3 -2.2(5) . . . . ?
C9 C1 C2 C3 169.2(5) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C3 C8 -171.4(6) . . . . ?
C8 C3 C4 C5 -3.9(8) . . . . ?
C2 C3 C4 C5 -178.5(5) . . . . ?
C8 C3 C4 O1 174.0(4) . . . . ?
C2 C3 C4 O1 -0.6(5) . . . . ?
C1 O1 C4 C3 -0.7(5) . . . . ?
C1 O1 C4 C5 177.2(4) . . . . ?
C3 C4 C5 C6 2.6(7) . . . . ?
O1 C4 C5 C6 -175.0(4) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 -1.2(9) . . . . ?
C6 C7 C8 C3 -0.1(9) . . . . ?
C4 C3 C8 C7 2.5(8) . . . . ?
C2 C3 C8 C7 175.1(6) . . . . ?
C2 C1 C9 C14 53.8(7) . . . . ?
O1 C1 C9 C14 -135.3(4) . . . . ?
C2 C1 C9 C10 -123.4(6) . . . . ?
O1 C1 C9 C10 47.5(6) . . . . ?
C14 C9 C10 C11 2.3(6) . . . . ?
C1 C9 C10 C11 179.5(4) . . . . ?
C14 C9 C10 P1 175.4(3) . . . . ?
C1 C9 C10 P1 -7.4(6) . . . . ?
C15 P1 C10 C11 -137.5(3) . . . . ?
C21 P1 C10 C11 -30.6(4) . . . . ?
Ni1 P1 C10 C11 93.4(3) . . . . ?
C15 P1 C10 C9 49.4(4) . . . . ?
C21 P1 C10 C9 156.3(3) . . . . ?
Ni1 P1 C10 C9 -79.7(4) . . . . ?
C9 C10 C11 C12 -1.7(6) . . . . ?
P1 C10 C11 C12 -175.1(3) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C12 C13 C14 C9 -0.8(8) . . . . ?
C10 C9 C14 C13 -1.1(7) . . . . ?
C1 C9 C14 C13 -178.4(4) . . . . ?
C21 P1 C15 C16 100.7(3) . . . . ?
C10 P1 C15 C16 -150.3(3) . . . . ?
Ni1 P1 C15 C16 -22.0(4) . . . . ?
C21 P1 C15 C20 -78.8(4) . . . . ?
C10 P1 C15 C20 30.2(4) . . . . ?
Ni1 P1 C15 C20 158.5(3) . . . . ?
C20 C15 C16 C17 -0.9(6) . . . . ?
P1 C15 C16 C17 179.7(3) . . . . ?
C20 C15 C16 S1 175.1(3) . . . . ?
P1 C15 C16 S1 -4.3(5) . . . . ?
O4 S1 C16 C17 -16.7(4) . . . . ?
O3 S1 C16 C17 108.2(3) . . . . ?
O2 S1 C16 C17 -134.2(3) . . . . ?
O4 S1 C16 C15 167.2(3) . . . . ?
O3 S1 C16 C15 -67.9(4) . . . . ?
O2 S1 C16 C15 49.6(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
S1 C16 C17 C18 -175.8(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C16 C15 C20 C19 0.2(6) . . . . ?
P1 C15 C20 C19 179.7(4) . . . . ?
C15 P1 C21 C26 62.9(4) . . . . ?
C10 P1 C21 C26 -47.6(4) . . . . ?
Ni1 P1 C21 C26 -172.5(4) . . . . ?
C15 P1 C21 C22 -114.6(4) . . . . ?
C10 P1 C21 C22 134.9(4) . . . . ?
Ni1 P1 C21 C22 10.0(4) . . . . ?
C26 C21 C22 C23 1.9(7) . . . . ?
P1 C21 C22 C23 179.5(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 -0.7(8) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C24 C25 C26 C21 0.0(8) . . . . ?
C22 C21 C26 C25 -1.5(7) . . . . ?
P1 C21 C26 C25 -179.0(4) . . . . ?
C39 P2 C27 C28 120.4(3) . . . . ?
C33 P2 C27 C28 9.8(4) . . . . ?
Ni1 P2 C27 C28 -114.7(3) . . . . ?
C39 P2 C27 C32 -59.8(3) . . . . ?
C33 P2 C27 C32 -170.5(3) . . . . ?
Ni1 P2 C27 C32 65.0(3) . . . . ?
C32 C27 C28 C29 0.0(6) . . . . ?
P2 C27 C28 C29 179.8(3) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 -0.8(7) . . . . ?
C28 C27 C32 C31 -0.8(6) . . . . ?
P2 C27 C32 C31 179.5(3) . . . . ?
C30 C31 C32 C27 1.2(7) . . . . ?
C39 P2 C33 C34 -17.7(4) . . . . ?
C27 P2 C33 C34 89.4(4) . . . . ?
Ni1 P2 C33 C34 -139.1(4) . . . . ?
C39 P2 C33 C38 168.3(3) . . . . ?
C27 P2 C33 C38 -84.6(4) . . . . ?
Ni1 P2 C33 C38 46.9(4) . . . . ?
C38 C33 C34 C35 1.0(7) . . . . ?
P2 C33 C34 C35 -172.8(4) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C37 -1.6(10) . . . . ?
C35 C36 C37 C38 0.7(9) . . . . ?
C36 C37 C38 C33 1.1(9) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
P2 C33 C38 C37 172.4(4) . . . . ?
C33 P2 C39 C40 -113.8(4) . . . . ?
C27 P2 C39 C40 139.9(4) . . . . ?
Ni1 P2 C39 C40 7.9(4) . . . . ?
C33 P2 C39 C44 67.5(4) . . . . ?
C27 P2 C39 C44 -38.8(4) . . . . ?
Ni1 P2 C39 C44 -170.8(3) . . . . ?
C44 C39 C40 C41 1.0(7) . . . . ?
P2 C39 C40 C41 -177.8(4) . . . . ?
C39 C40 C41 C42 -0.2(9) . . . . ?
C40 C41 C42 C43 -1.3(9) . . . . ?
C41 C42 C43 C44 2.1(9) . . . . ?
C42 C43 C44 C39 -1.3(8) . . . . ?
C40 C39 C44 C43 -0.2(7) . . . . ?
P2 C39 C44 C43 178.5(4) . . . . ?
O2 Ni1 C45 C46 172.0(8) . . . . ?
P1 Ni1 C45 C46 -88.8(3) . . . . ?
P2 Ni1 C45 C46 88.1(3) . . . . ?
O2 Ni1 C45 C50 -8.8(12) . . . . ?
P1 Ni1 C45 C50 90.5(3) . . . . ?
P2 Ni1 C45 C50 -92.7(3) . . . . ?
C50 C45 C46 C47 -1.2(6) . . . . ?
Ni1 C45 C46 C47 178.0(3) . . . . ?
C45 C46 C47 C48 1.8(8) . . . . ?
C46 C47 C48 C49 -1.8(8) . . . . ?
C47 C48 C49 C50 1.3(8) . . . . ?
C48 C49 C50 C45 -0.8(7) . . . . ?
C46 C45 C50 C49 0.8(6) . . . . ?
Ni1 C45 C50 C49 -178.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_161026a
_database_code_depnum_ccdc_archive 'CCDC 1512482'
_audit_update_record             
;
2016-10-28 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 O5 P Pd S2'
_chemical_formula_weight         699.07

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'
S S 0.1246 0.1234 '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'
Pd Pd -0.9988 1.0072 '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                   10.0750(8)
_cell_length_b                   11.6829(9)
_cell_length_c                   14.3961(12)
_cell_angle_alpha                75.3070(10)
_cell_angle_beta                 72.5830(10)
_cell_angle_gamma                84.033(2)
_cell_volume                     1563.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2765
_cell_measurement_theta_min      2.592
_cell_measurement_theta_max      23.712

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            7934
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5407
_reflns_number_gt                3862
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0472P)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         5407
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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
Pd1 Pd 0.12401(4) 0.43255(3) 0.72449(3) 0.04355(15) Uani 1 1 d . . .
P1 P 0.22880(11) 0.25182(10) 0.75555(9) 0.0365(3) Uani 1 1 d . . .
S1 S -0.07946(12) 0.29348(11) 0.91584(10) 0.0518(3) Uani 1 1 d . . .
S2 S 0.01362(14) 0.61478(12) 0.68900(11) 0.0607(4) Uani 1 1 d . . .
O1 O 0.3052(3) 0.3962(3) 0.8671(3) 0.0551(9) Uani 1 1 d . . .
O2 O -0.0109(3) 0.4087(3) 0.8762(2) 0.0535(9) Uani 1 1 d . . .
O3 O -0.1127(3) 0.2558(3) 0.8384(3) 0.0671(10) Uani 1 1 d . . .
O4 O -0.1917(4) 0.2937(4) 1.0030(3) 0.0847(13) Uani 1 1 d . . .
O5 O 0.0672(5) 0.7045(3) 0.5967(3) 0.0899(14) Uani 1 1 d . . .
C1 C 0.4194(4) 0.2540(4) 0.7175(4) 0.0435(11) Uani 1 1 d . . .
C2 C 0.4897(5) 0.2193(5) 0.6296(4) 0.0560(14) Uani 1 1 d . . .
H2 H 0.4397 0.1919 0.5952 0.067 Uiso 1 1 calc R . .
C3 C 0.6327(6) 0.2249(5) 0.5926(5) 0.0693(16) Uani 1 1 d . . .
H3 H 0.6783 0.2025 0.5331 0.083 Uiso 1 1 calc R . .
C4 C 0.7067(6) 0.2631(6) 0.6431(5) 0.0760(18) Uani 1 1 d . . .
H4 H 0.8031 0.2662 0.6186 0.091 Uiso 1 1 calc R . .
C5 C 0.6397(5) 0.2969(5) 0.7299(5) 0.0673(16) Uani 1 1 d . . .
H5 H 0.6919 0.3200 0.7651 0.081 Uiso 1 1 calc R . .
C6 C 0.4942(5) 0.2979(4) 0.7674(4) 0.0489(12) Uani 1 1 d . . .
C7 C 0.4355(5) 0.3429(4) 0.8561(4) 0.0538(13) Uani 1 1 d . . .
C8 C 0.4821(6) 0.3513(6) 0.9305(4) 0.0708(16) Uani 1 1 d . . .
H8 H 0.5682 0.3236 0.9400 0.085 Uiso 1 1 calc R . .
C9 C 0.3770(7) 0.4100(6) 0.9932(5) 0.0806(19) Uani 1 1 d . . .
H9 H 0.3799 0.4275 1.0521 0.097 Uiso 1 1 calc R . .
C10 C 0.2732(6) 0.4352(5) 0.9516(4) 0.0655(15) Uani 1 1 d . . .
H10 H 0.1902 0.4742 0.9772 0.079 Uiso 1 1 calc R . .
C11 C 0.1784(4) 0.1733(4) 0.8873(3) 0.0395(11) Uani 1 1 d . . .
C12 C 0.0487(5) 0.1904(4) 0.9532(3) 0.0430(11) Uani 1 1 d . . .
C13 C 0.0136(5) 0.1253(4) 1.0505(4) 0.0533(13) Uani 1 1 d . . .
H13 H -0.0728 0.1380 1.0938 0.064 Uiso 1 1 calc R . .
C14 C 0.1050(6) 0.0417(5) 1.0843(4) 0.0602(14) Uani 1 1 d . . .
H14 H 0.0798 -0.0030 1.1500 0.072 Uiso 1 1 calc R . .
C15 C 0.2336(6) 0.0239(5) 1.0213(4) 0.0595(14) Uani 1 1 d . . .
H15 H 0.2959 -0.0326 1.0442 0.071 Uiso 1 1 calc R . .
C16 C 0.2703(5) 0.0898(4) 0.9239(4) 0.0500(12) Uani 1 1 d . . .
H16 H 0.3582 0.0783 0.8818 0.060 Uiso 1 1 calc R . .
C17 C 0.1871(4) 0.1462(4) 0.6948(3) 0.0403(11) Uani 1 1 d . . .
C18 C 0.0944(5) 0.1807(4) 0.6391(4) 0.0523(13) Uani 1 1 d . . .
H18 H 0.0572 0.2576 0.6302 0.063 Uiso 1 1 calc R . .
C19 C 0.0568(6) 0.1006(5) 0.5964(4) 0.0657(15) Uani 1 1 d . . .
H19 H -0.0059 0.1240 0.5586 0.079 Uiso 1 1 calc R . .
C20 C 0.1110(6) -0.0131(5) 0.6090(4) 0.0633(15) Uani 1 1 d . . .
H20 H 0.0838 -0.0671 0.5811 0.076 Uiso 1 1 calc R . .
C21 C 0.2048(6) -0.0463(5) 0.6628(4) 0.0610(14) Uani 1 1 d . . .
H21 H 0.2440 -0.1226 0.6700 0.073 Uiso 1 1 calc R . .
C22 C 0.2419(5) 0.0323(4) 0.7063(4) 0.0519(13) Uani 1 1 d . . .
H22 H 0.3048 0.0085 0.7440 0.062 Uiso 1 1 calc R . .
C23 C 0.2500(6) 0.4622(5) 0.5828(4) 0.0707(17) Uani 1 1 d . . .
H23A H 0.3196 0.5170 0.5746 0.106 Uiso 1 1 calc R . .
H23B H 0.1960 0.4948 0.5369 0.106 Uiso 1 1 calc R . .
H23C H 0.2942 0.3889 0.5694 0.106 Uiso 1 1 calc R . .
C24 C -0.0139(8) 0.6827(6) 0.7891(5) 0.106(3) Uani 1 1 d . . .
H24A H 0.0741 0.7021 0.7933 0.159 Uiso 1 1 calc R . .
H24B H -0.0607 0.6295 0.8504 0.159 Uiso 1 1 calc R . .
H24C H -0.0700 0.7537 0.7783 0.159 Uiso 1 1 calc R . .
C25 C -0.1593(7) 0.5858(7) 0.7018(7) 0.127(3) Uani 1 1 d . . .
H25A H -0.2109 0.6593 0.6899 0.190 Uiso 1 1 calc R . .
H25B H -0.2006 0.5405 0.7684 0.190 Uiso 1 1 calc R . .
H25C H -0.1610 0.5419 0.6542 0.190 Uiso 1 1 calc R . .
C26 C 0.514(2) 0.7463(18) 0.701(2) 0.097(9) Uani 0.66(5) 1 d P A 1
C27 C 0.468(9) 0.765(8) 0.796(7) 0.102(17) Uani 0.66(5) 1 d P A 1
H27 H 0.3931 0.7229 0.8427 0.122 Uiso 0.66(5) 1 calc PR A 1
C28 C 0.530(3) 0.844(3) 0.824(3) 0.114(10) Uani 0.66(5) 1 d P A 1
H28 H 0.5063 0.8465 0.8911 0.137 Uiso 0.66(5) 1 calc PR A 1
C29 C 0.628(2) 0.922(2) 0.753(2) 0.109(8) Uani 0.66(5) 1 d P A 1
H29 H 0.6713 0.9759 0.7705 0.130 Uiso 0.66(5) 1 calc PR A 1
C30 C 0.656(5) 0.914(3) 0.656(4) 0.111(12) Uani 0.66(5) 1 d P A 1
H30 H 0.7134 0.9697 0.6055 0.133 Uiso 0.66(5) 1 calc PR A 1
C31 C 0.603(6) 0.827(5) 0.630(3) 0.095(17) Uani 0.66(5) 1 d P A 1
H31 H 0.6284 0.8231 0.5632 0.115 Uiso 0.66(5) 1 calc PR A 1
C32 C 0.458(3) 0.647(3) 0.676(3) 0.127(8) Uani 0.66(5) 1 d P A 1
H32A H 0.5047 0.6449 0.6076 0.191 Uiso 0.66(5) 1 calc PR A 1
H32B H 0.3603 0.6602 0.6846 0.191 Uiso 0.66(5) 1 calc PR A 1
H32C H 0.4750 0.5735 0.7194 0.191 Uiso 0.66(5) 1 calc PR A 1
C26' C 0.550(5) 0.838(5) 0.759(4) 0.101(18) Uani 0.34(5) 1 d P A 2
C27' C 0.477(17) 0.734(16) 0.799(15) 0.10(3) Uani 0.34(5) 1 d P A 2
H27' H 0.4532 0.7010 0.8671 0.124 Uiso 0.34(5) 1 calc PR A 2
C28' C 0.439(6) 0.679(5) 0.737(4) 0.103(15) Uani 0.34(5) 1 d P A 2
H28' H 0.3676 0.6254 0.7616 0.124 Uiso 0.34(5) 1 calc PR A 2
C29' C 0.510(4) 0.708(5) 0.635(4) 0.101(15) Uani 0.34(5) 1 d P A 2
H29' H 0.4995 0.6630 0.5927 0.121 Uiso 0.34(5) 1 calc PR A 2
C30' C 0.597(15) 0.803(12) 0.597(9) 0.11(3) Uani 0.34(5) 1 d P A 2
H30' H 0.6341 0.8285 0.5282 0.129 Uiso 0.34(5) 1 calc PR A 2
C31' C 0.628(11) 0.859(10) 0.660(9) 0.10(4) Uani 0.34(5) 1 d P A 2
H31' H 0.7010 0.9112 0.6359 0.125 Uiso 0.34(5) 1 calc PR A 2
C32' C 0.590(5) 0.902(5) 0.825(5) 0.115(16) Uani 0.34(5) 1 d P A 2
H32D H 0.6547 0.9623 0.7842 0.172 Uiso 0.34(5) 1 calc PR A 2
H32E H 0.6313 0.8473 0.8710 0.172 Uiso 0.34(5) 1 calc PR A 2
H32F H 0.5078 0.9388 0.8622 0.172 Uiso 0.34(5) 1 calc 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
Pd1 C23 2.019(5) . ?
Pd1 O2 2.165(3) . ?
Pd1 P1 2.2612(12) . ?
Pd1 S2 2.3079(13) . ?
P1 C11 1.827(5) . ?
P1 C17 1.827(5) . ?
P1 C1 1.834(4) . ?
S1 O4 1.416(4) . ?
S1 O3 1.433(4) . ?
S1 O2 1.477(3) . ?
S1 C12 1.781(5) . ?
S2 O5 1.462(4) . ?
S2 C24 1.755(7) . ?
S2 C25 1.755(7) . ?
O1 C10 1.344(6) . ?
O1 C7 1.375(6) . ?
C1 C2 1.391(7) . ?
C1 C6 1.392(7) . ?
C2 C3 1.381(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(7) . ?
C7 C8 1.320(7) . ?
C8 C9 1.414(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.327(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.388(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.373(6) . ?
C13 C14 1.371(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.371(6) . ?
C17 C22 1.376(6) . ?
C18 C19 1.379(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.38(10) . ?
C26 C31 1.38(6) . ?
C26 C32 1.50(5) . ?
C27 C28 1.36(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26' C27' 1.39(19) . ?
C26' C31' 1.39(14) . ?
C26' C32' 1.51(11) . ?
C27' C28' 1.4(2) . ?
C27' H27' 0.9300 . ?
C28' C29' 1.40(9) . ?
C28' H28' 0.9300 . ?
C29' C30' 1.37(14) . ?
C29' H29' 0.9300 . ?
C30' C31' 1.37(13) . ?
C30' H30' 0.9300 . ?
C31' H31' 0.9300 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?

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
C23 Pd1 O2 177.58(19) . . ?
C23 Pd1 P1 88.58(16) . . ?
O2 Pd1 P1 93.46(9) . . ?
C23 Pd1 S2 90.65(16) . . ?
O2 Pd1 S2 87.35(9) . . ?
P1 Pd1 S2 177.94(5) . . ?
C11 P1 C17 102.2(2) . . ?
C11 P1 C1 105.7(2) . . ?
C17 P1 C1 105.2(2) . . ?
C11 P1 Pd1 113.89(15) . . ?
C17 P1 Pd1 114.63(15) . . ?
C1 P1 Pd1 114.07(15) . . ?
O4 S1 O3 115.0(3) . . ?
O4 S1 O2 111.7(2) . . ?
O3 S1 O2 110.9(2) . . ?
O4 S1 C12 106.8(2) . . ?
O3 S1 C12 106.4(2) . . ?
O2 S1 C12 105.3(2) . . ?
O5 S2 C24 107.2(3) . . ?
O5 S2 C25 109.6(3) . . ?
C24 S2 C25 99.5(4) . . ?
O5 S2 Pd1 122.55(18) . . ?
C24 S2 Pd1 109.4(2) . . ?
C25 S2 Pd1 106.1(3) . . ?
C10 O1 C7 106.7(4) . . ?
S1 O2 Pd1 114.02(19) . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 P1 117.3(4) . . ?
C6 C1 P1 123.1(4) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 117.7(5) . . ?
C1 C6 C7 125.8(4) . . ?
C5 C6 C7 116.5(5) . . ?
C8 C7 O1 109.2(5) . . ?
C8 C7 C6 134.1(5) . . ?
O1 C7 C6 116.6(4) . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
C10 C9 C8 106.5(6) . . ?
C10 C9 H9 126.8 . . ?
C8 C9 H9 126.8 . . ?
C9 C10 O1 110.3(5) . . ?
C9 C10 H10 124.8 . . ?
O1 C10 H10 124.8 . . ?
C16 C11 C12 117.8(4) . . ?
C16 C11 P1 119.3(3) . . ?
C12 C11 P1 122.8(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 S1 116.9(4) . . ?
C11 C12 S1 122.5(3) . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.2(5) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C22 119.3(4) . . ?
C18 C17 P1 118.8(4) . . ?
C22 C17 P1 121.9(4) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
Pd1 C23 H23A 109.5 . . ?
Pd1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Pd1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 117(5) . . ?
C27 C26 C32 121(5) . . ?
C31 C26 C32 122(3) . . ?
C28 C27 C26 121(7) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 121(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 117(4) . . ?
C30 C29 H29 121.7 . . ?
C28 C29 H29 121.7 . . ?
C29 C30 C31 122(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 121(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C27' C26' C31' 117(10) . . ?
C27' C26' C32' 122(10) . . ?
C31' C26' C32' 117(7) . . ?
C28' C27' C26' 120(10) . . ?
C28' C27' H27' 119.8 . . ?
C26' C27' H27' 119.8 . . ?
C27' C28' C29' 118(10) . . ?
C27' C28' H28' 121.1 . . ?
C29' C28' H28' 121.1 . . ?
C30' C29' C28' 120(8) . . ?
C30' C29' H29' 120.2 . . ?
C28' C29' H29' 120.2 . . ?
C31' C30' C29' 121(10) . . ?
C31' C30' H30' 119.7 . . ?
C29' C30' H30' 119.7 . . ?
C30' C31' C26' 119(10) . . ?
C30' C31' H31' 120.4 . . ?
C26' C31' H31' 120.4 . . ?
C26' C32' H32D 109.5 . . ?
C26' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C26' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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
C23 Pd1 P1 C11 171.9(2) . . . . ?
O2 Pd1 P1 C11 -6.84(18) . . . . ?
S2 Pd1 P1 C11 -120.1(13) . . . . ?
C23 Pd1 P1 C17 -71.0(2) . . . . ?
O2 Pd1 P1 C17 110.36(18) . . . . ?
S2 Pd1 P1 C17 -2.9(14) . . . . ?
C23 Pd1 P1 C1 50.4(3) . . . . ?
O2 Pd1 P1 C1 -128.3(2) . . . . ?
S2 Pd1 P1 C1 118.4(13) . . . . ?
C23 Pd1 S2 O5 -11.2(3) . . . . ?
O2 Pd1 S2 O5 167.5(3) . . . . ?
P1 Pd1 S2 O5 -79.2(14) . . . . ?
C23 Pd1 S2 C24 -137.8(3) . . . . ?
O2 Pd1 S2 C24 40.8(3) . . . . ?
P1 Pd1 S2 C24 154.2(13) . . . . ?
C23 Pd1 S2 C25 115.7(4) . . . . ?
O2 Pd1 S2 C25 -65.7(4) . . . . ?
P1 Pd1 S2 C25 47.7(14) . . . . ?
O4 S1 O2 Pd1 -164.8(2) . . . . ?
O3 S1 O2 Pd1 -35.1(3) . . . . ?
C12 S1 O2 Pd1 79.7(2) . . . . ?
C23 Pd1 O2 S1 166(4) . . . . ?
P1 Pd1 O2 S1 -46.82(19) . . . . ?
S2 Pd1 O2 S1 131.28(19) . . . . ?
C11 P1 C1 C2 131.0(4) . . . . ?
C17 P1 C1 C2 23.4(4) . . . . ?
Pd1 P1 C1 C2 -103.1(4) . . . . ?
C11 P1 C1 C6 -54.7(4) . . . . ?
C17 P1 C1 C6 -162.4(4) . . . . ?
Pd1 P1 C1 C6 71.2(4) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
P1 C1 C2 C3 176.2(4) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 -2.5(9) . . . . ?
C2 C1 C6 C5 -4.6(7) . . . . ?
P1 C1 C6 C5 -178.7(4) . . . . ?
C2 C1 C6 C7 176.6(5) . . . . ?
P1 C1 C6 C7 2.4(7) . . . . ?
C4 C5 C6 C1 5.0(8) . . . . ?
C4 C5 C6 C7 -176.0(5) . . . . ?
C10 O1 C7 C8 -1.1(6) . . . . ?
C10 O1 C7 C6 -177.7(4) . . . . ?
C1 C6 C7 C8 153.6(6) . . . . ?
C5 C6 C7 C8 -25.3(9) . . . . ?
C1 C6 C7 O1 -31.0(7) . . . . ?
C5 C6 C7 O1 150.2(5) . . . . ?
O1 C7 C8 C9 1.2(6) . . . . ?
C6 C7 C8 C9 177.0(6) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C8 C9 C10 O1 0.2(7) . . . . ?
C7 O1 C10 C9 0.6(6) . . . . ?
C17 P1 C11 C16 82.5(4) . . . . ?
C1 P1 C11 C16 -27.3(4) . . . . ?
Pd1 P1 C11 C16 -153.3(3) . . . . ?
C17 P1 C11 C12 -95.3(4) . . . . ?
C1 P1 C11 C12 154.9(4) . . . . ?
Pd1 P1 C11 C12 28.9(4) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
P1 C11 C12 C13 177.1(4) . . . . ?
C16 C11 C12 S1 -179.4(4) . . . . ?
P1 C11 C12 S1 -1.6(6) . . . . ?
O4 S1 C12 C13 5.8(5) . . . . ?
O3 S1 C12 C13 -117.5(4) . . . . ?
O2 S1 C12 C13 124.6(4) . . . . ?
O4 S1 C12 C11 -175.5(4) . . . . ?
O3 S1 C12 C11 61.2(4) . . . . ?
O2 S1 C12 C11 -56.6(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
S1 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 1.1(8) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 -1.1(8) . . . . ?
C12 C11 C16 C15 1.5(7) . . . . ?
P1 C11 C16 C15 -176.4(4) . . . . ?
C11 P1 C17 C18 121.5(4) . . . . ?
C1 P1 C17 C18 -128.3(4) . . . . ?
Pd1 P1 C17 C18 -2.2(4) . . . . ?
C11 P1 C17 C22 -56.1(4) . . . . ?
C1 P1 C17 C22 54.1(4) . . . . ?
Pd1 P1 C17 C22 -179.8(3) . . . . ?
C22 C17 C18 C19 0.6(7) . . . . ?
P1 C17 C18 C19 -177.1(4) . . . . ?
C17 C18 C19 C20 0.1(8) . . . . ?
C18 C19 C20 C21 -1.3(9) . . . . ?
C19 C20 C21 C22 1.9(8) . . . . ?
C20 C21 C22 C17 -1.2(8) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
P1 C17 C22 C21 177.6(4) . . . . ?
C31 C26 C27 C28 -14(7) . . . . ?
C32 C26 C27 C28 171(4) . . . . ?
C26 C27 C28 C29 10(7) . . . . ?
C27 C28 C29 C30 0(4) . . . . ?
C28 C29 C30 C31 -7(6) . . . . ?
C29 C30 C31 C26 3(7) . . . . ?
C27 C26 C31 C30 7(7) . . . . ?
C32 C26 C31 C30 -178(4) . . . . ?
C31' C26' C27' C28' -25(14) . . . . ?
C32' C26' C27' C28' 178(8) . . . . ?
C26' C27' C28' C29' 20(14) . . . . ?
C27' C28' C29' C30' -12(10) . . . . ?
C28' C29' C30' C31' 9(17) . . . . ?
C29' C30' C31' C26' -14(21) . . . . ?
C27' C26' C31' C30' 21(17) . . . . ?
C32' C26' C31' C30' 180(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.089
