# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Stefan Mecking'
_publ_contact_author_email       STEFAN.MECKING@UNI-KONSTANZ.DE

_publ_section_title              
;
Control of molecular weight in Ni(II)-catalyzed
polymerization via the reaction medium
;
loop_
_publ_author_name
'Stefan Mecking'
'Damien Guironnet'

# Attachment 'dg01a_CCDC693181.cif'

data_dg01a_drent1_nimepyr
_database_code_depnum_ccdc_archive 'CCDC 693181'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N Ni O5 P S'
_chemical_formula_sum            'C26 H26 N Ni O5 P S'
_chemical_formula_weight         554.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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   'P 21/c'
_symmetry_int_tables_number      14

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                   11.4740(7)
_cell_length_b                   13.8165(6)
_cell_length_c                   16.0318(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.617(5)
_cell_angle_gamma                90.00
_cell_volume                     2512.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41670
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      28.42

_exptl_crystal_description       rhombus
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_process_details   'STOE X-SHAPE'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41727
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6018
_reflns_number_gt                5141
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0344P)^2^+1.8600P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6018
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.73707(2) 0.035276(18) 0.168493(15) 0.01534(7) Uani 1 1 d . . .
P3 P 0.68713(4) 0.11921(3) 0.27108(3) 0.01299(10) Uani 1 1 d . . .
S3 S 0.94990(4) 0.17227(3) 0.22327(3) 0.01424(10) Uani 1 1 d . . .
O2 O 0.98711(12) 0.11696(10) 0.29912(9) 0.0194(3) Uani 1 1 d . . .
O3 O 0.87712(12) 0.11378(10) 0.15719(9) 0.0180(3) Uani 1 1 d . . .
O4 O 1.04364(12) 0.22055(11) 0.18892(9) 0.0208(3) Uani 1 1 d . . .
O5 O 0.71158(14) 0.19445(11) 0.44965(9) 0.0239(3) Uani 1 1 d . . .
N6 N 0.79629(15) -0.05142(12) 0.08969(11) 0.0191(3) Uani 1 1 d . . .
O7 O 0.50198(13) 0.20538(12) 0.14759(10) 0.0267(3) Uani 1 1 d . . .
C7 C 0.74341(16) 0.24352(14) 0.27306(12) 0.0142(3) Uani 1 1 d . . .
C8 C 0.85404(16) 0.26491(14) 0.24938(11) 0.0141(3) Uani 1 1 d . . .
C9 C 0.67483(17) 0.32139(14) 0.29322(13) 0.0184(4) Uani 1 1 d . . .
H9 H 0.6002 0.3091 0.3100 0.022 Uiso 1 1 calc R . .
C10 C 0.37029(18) 0.11140(17) 0.36099(15) 0.0264(5) Uani 1 1 d . . .
H10 H 0.3416 0.0891 0.4102 0.032 Uiso 1 1 calc R . .
C11 C 0.75334(16) 0.06131(14) 0.36841(12) 0.0169(4) Uani 1 1 d . . .
C12 C 0.48849(17) 0.10001(15) 0.35277(14) 0.0211(4) Uani 1 1 d . . .
H12 H 0.5402 0.0688 0.3964 0.025 Uiso 1 1 calc R . .
C13 C 0.76290(17) 0.10570(15) 0.44801(13) 0.0201(4) Uani 1 1 d . . .
C14 C 0.9020(2) -0.19687(16) 0.07145(14) 0.0267(5) Uani 1 1 d . . .
H14 H 0.9298 -0.2580 0.0930 0.032 Uiso 1 1 calc R . .
C15 C 0.89299(17) 0.35996(14) 0.24606(12) 0.0170(4) Uani 1 1 d . . .
H15 H 0.9680 0.3730 0.2304 0.020 Uiso 1 1 calc R . .
C16 C 0.53247(16) 0.13358(14) 0.28164(13) 0.0172(4) Uani 1 1 d . . .
C17 C 0.59690(19) -0.04215(17) 0.16773(16) 0.0289(5) Uani 1 1 d . . .
H17A H 0.5311 -0.0118 0.1310 0.035 Uiso 1 1 calc R . .
H17B H 0.5779 -0.0468 0.2252 0.035 Uiso 1 1 calc R . .
H17C H 0.6106 -0.1071 0.1467 0.035 Uiso 1 1 calc R . .
C18 C 0.8558(2) -0.07909(17) 0.43450(15) 0.0286(5) Uani 1 1 d . . .
H18 H 0.8865 -0.1424 0.4301 0.034 Uiso 1 1 calc R . .
C19 C 0.82257(18) 0.43572(15) 0.26561(13) 0.0204(4) Uani 1 1 d . . .
H19 H 0.8489 0.5007 0.2628 0.024 Uiso 1 1 calc R . .
C20 C 0.8356(2) -0.13906(15) 0.11657(13) 0.0229(4) Uani 1 1 d . . .
H20 H 0.8169 -0.1624 0.1688 0.027 Uiso 1 1 calc R . .
C21 C 0.29539(18) 0.15540(16) 0.29698(16) 0.0272(5) Uani 1 1 d . . .
H21 H 0.2148 0.1638 0.3027 0.033 Uiso 1 1 calc R . .
C22 C 0.8204(2) -0.02152(16) 0.01430(14) 0.0264(5) Uani 1 1 d . . .
H22 H 0.7922 0.0400 -0.0061 0.032 Uiso 1 1 calc R . .
C23 C 0.80018(18) -0.03149(15) 0.36335(14) 0.0216(4) Uani 1 1 d . . .
H23 H 0.7938 -0.0626 0.3100 0.026 Uiso 1 1 calc R . .
C24 C 0.7260(2) 0.2448(2) 0.52791(16) 0.0360(6) Uani 1 1 d . . .
H24A H 0.8101 0.2556 0.5473 0.043 Uiso 1 1 calc R . .
H24B H 0.6925 0.2063 0.5698 0.043 Uiso 1 1 calc R . .
H24C H 0.6854 0.3073 0.5205 0.043 Uiso 1 1 calc R . .
C25 C 0.82010(19) 0.05862(18) 0.51948(14) 0.0275(5) Uani 1 1 d . . .
H25 H 0.8275 0.0894 0.5730 0.033 Uiso 1 1 calc R . .
C26 C 0.45387(18) 0.17643(15) 0.21640(14) 0.0214(4) Uani 1 1 d . . .
C27 C 0.9276(2) -0.16503(17) -0.00487(14) 0.0266(5) Uani 1 1 d . . .
H27 H 0.9741 -0.2032 -0.0366 0.032 Uiso 1 1 calc R . .
C28 C 0.8662(2) -0.03310(19) 0.51223(15) 0.0311(5) Uani 1 1 d . . .
H28 H 0.9053 -0.0649 0.5610 0.037 Uiso 1 1 calc R . .
C29 C 0.8841(2) -0.07629(17) -0.03455(15) 0.0306(5) Uani 1 1 d . . .
H29 H 0.8980 -0.0534 -0.0880 0.037 Uiso 1 1 calc R . .
C30 C 0.33525(18) 0.18770(16) 0.22444(16) 0.0258(5) Uani 1 1 d . . .
H30 H 0.2823 0.2172 0.1806 0.031 Uiso 1 1 calc R . .
C31 C 0.4244(2) 0.2480(3) 0.07933(19) 0.0525(8) Uani 1 1 d . . .
H31A H 0.3882 0.3061 0.0993 0.063 Uiso 1 1 calc R . .
H31B H 0.3627 0.2014 0.0578 0.063 Uiso 1 1 calc R . .
H31C H 0.4692 0.2656 0.0341 0.063 Uiso 1 1 calc R . .
C32 C 0.71357(18) 0.41622(15) 0.28919(14) 0.0211(4) Uani 1 1 d . . .
H32 H 0.6652 0.4680 0.3027 0.025 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01499(12) 0.01590(12) 0.01535(12) -0.00215(9) 0.00298(8) -0.00046(9)
P3 0.0114(2) 0.0139(2) 0.0138(2) -0.00017(17) 0.00216(16) 0.00034(16)
S3 0.01128(19) 0.0173(2) 0.0145(2) -0.00041(17) 0.00308(15) 0.00035(16)
O2 0.0169(6) 0.0230(7) 0.0182(7) 0.0033(6) 0.0017(5) 0.0048(5)
O3 0.0174(6) 0.0199(7) 0.0169(7) -0.0034(5) 0.0036(5) -0.0016(5)
O4 0.0171(7) 0.0243(7) 0.0229(7) -0.0009(6) 0.0091(5) -0.0023(6)
O5 0.0289(8) 0.0253(8) 0.0173(7) -0.0059(6) 0.0033(6) -0.0014(6)
N6 0.0217(8) 0.0181(8) 0.0175(8) -0.0022(6) 0.0030(6) -0.0012(6)
O7 0.0187(7) 0.0344(9) 0.0257(8) 0.0092(7) -0.0003(6) 0.0046(6)
C7 0.0132(8) 0.0149(8) 0.0141(8) 0.0005(7) 0.0010(6) -0.0004(7)
C8 0.0127(8) 0.0167(9) 0.0125(8) 0.0000(7) 0.0009(6) 0.0013(7)
C9 0.0150(8) 0.0188(9) 0.0220(9) -0.0019(8) 0.0040(7) 0.0005(7)
C10 0.0188(10) 0.0292(11) 0.0336(12) -0.0086(9) 0.0120(8) -0.0073(8)
C11 0.0119(8) 0.0212(9) 0.0177(9) 0.0037(7) 0.0025(7) -0.0018(7)
C12 0.0171(9) 0.0228(10) 0.0243(10) -0.0033(8) 0.0058(7) -0.0028(8)
C13 0.0172(9) 0.0247(10) 0.0187(9) 0.0005(8) 0.0034(7) -0.0044(8)
C14 0.0372(12) 0.0205(10) 0.0214(10) -0.0021(8) 0.0017(9) 0.0075(9)
C15 0.0153(8) 0.0185(9) 0.0169(9) 0.0017(7) 0.0011(7) -0.0026(7)
C16 0.0126(8) 0.0167(9) 0.0225(10) -0.0036(7) 0.0034(7) -0.0014(7)
C17 0.0210(10) 0.0274(11) 0.0400(13) -0.0122(10) 0.0096(9) -0.0063(9)
C18 0.0233(10) 0.0283(11) 0.0341(12) 0.0143(10) 0.0045(9) 0.0036(9)
C19 0.0190(9) 0.0155(9) 0.0256(10) 0.0012(8) 0.0002(8) -0.0018(7)
C20 0.0320(11) 0.0200(10) 0.0170(9) -0.0007(8) 0.0048(8) -0.0001(8)
C21 0.0134(9) 0.0242(10) 0.0447(13) -0.0132(10) 0.0068(9) -0.0026(8)
C22 0.0397(12) 0.0200(10) 0.0203(10) 0.0015(8) 0.0074(9) 0.0046(9)
C23 0.0195(9) 0.0223(10) 0.0238(10) 0.0054(8) 0.0056(8) 0.0007(8)
C24 0.0408(14) 0.0420(14) 0.0258(12) -0.0160(11) 0.0068(10) -0.0058(11)
C25 0.0221(10) 0.0412(13) 0.0186(10) 0.0041(9) 0.0013(8) -0.0079(9)
C26 0.0173(9) 0.0189(9) 0.0274(10) -0.0025(8) 0.0019(8) 0.0000(7)
C27 0.0295(11) 0.0245(11) 0.0268(11) -0.0065(9) 0.0077(9) 0.0018(9)
C28 0.0223(10) 0.0423(14) 0.0272(11) 0.0191(10) -0.0011(8) -0.0005(10)
C29 0.0473(14) 0.0264(11) 0.0207(11) 0.0008(9) 0.0140(10) -0.0006(10)
C30 0.0161(9) 0.0204(10) 0.0395(13) -0.0043(9) -0.0008(8) 0.0022(8)
C31 0.0318(14) 0.079(2) 0.0440(16) 0.0318(16) -0.0035(12) 0.0132(14)
C32 0.0193(9) 0.0169(9) 0.0273(10) -0.0016(8) 0.0037(8) 0.0037(8)

_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 C17 1.930(2) . ?
Ni1 N6 1.9364(17) . ?
Ni1 O3 1.9695(14) . ?
Ni1 P3 2.1587(5) . ?
P3 C11 1.816(2) . ?
P3 C16 1.8186(19) . ?
P3 C7 1.8336(19) . ?
S3 O4 1.4430(14) . ?
S3 O2 1.4456(14) . ?
S3 O3 1.4858(14) . ?
S3 C8 1.7780(19) . ?
O5 C13 1.362(3) . ?
O5 C24 1.423(3) . ?
N6 C20 1.340(3) . ?
N6 C22 1.345(3) . ?
O7 C26 1.365(3) . ?
O7 C31 1.430(3) . ?
C7 C9 1.399(3) . ?
C7 C8 1.410(2) . ?
C8 C15 1.391(3) . ?
C9 C32 1.388(3) . ?
C10 C21 1.377(3) . ?
C10 C12 1.391(3) . ?
C11 C23 1.397(3) . ?
C11 C13 1.405(3) . ?
C12 C16 1.394(3) . ?
C13 C25 1.393(3) . ?
C14 C27 1.372(3) . ?
C14 C20 1.382(3) . ?
C15 C19 1.386(3) . ?
C16 C26 1.405(3) . ?
C18 C23 1.387(3) . ?
C18 C28 1.388(4) . ?
C19 C32 1.386(3) . ?
C21 C30 1.386(3) . ?
C22 C29 1.376(3) . ?
C25 C28 1.385(4) . ?
C26 C30 1.395(3) . ?
C27 C29 1.381(3) . ?

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
C17 Ni1 N6 91.52(9) . . ?
C17 Ni1 O3 174.42(9) . . ?
N6 Ni1 O3 84.82(6) . . ?
C17 Ni1 P3 89.23(7) . . ?
N6 Ni1 P3 171.28(5) . . ?
O3 Ni1 P3 95.03(4) . . ?
C11 P3 C16 104.86(9) . . ?
C11 P3 C7 107.27(9) . . ?
C16 P3 C7 104.02(9) . . ?
C11 P3 Ni1 107.06(7) . . ?
C16 P3 Ni1 120.24(7) . . ?
C7 P3 Ni1 112.54(6) . . ?
O4 S3 O2 114.98(9) . . ?
O4 S3 O3 110.54(8) . . ?
O2 S3 O3 112.08(9) . . ?
O4 S3 C8 106.25(9) . . ?
O2 S3 C8 107.31(8) . . ?
O3 S3 C8 104.95(8) . . ?
S3 O3 Ni1 127.82(8) . . ?
C13 O5 C24 117.63(18) . . ?
C20 N6 C22 117.52(18) . . ?
C20 N6 Ni1 118.88(14) . . ?
C22 N6 Ni1 122.40(14) . . ?
C26 O7 C31 117.29(19) . . ?
C9 C7 C8 117.47(17) . . ?
C9 C7 P3 121.03(14) . . ?
C8 C7 P3 121.38(14) . . ?
C15 C8 C7 121.05(17) . . ?
C15 C8 S3 117.20(14) . . ?
C7 C8 S3 121.76(14) . . ?
C32 C9 C7 121.33(18) . . ?
C21 C10 C12 119.2(2) . . ?
C23 C11 C13 118.35(18) . . ?
C23 C11 P3 118.00(15) . . ?
C13 C11 P3 123.63(16) . . ?
C10 C12 C16 121.2(2) . . ?
O5 C13 C25 123.8(2) . . ?
O5 C13 C11 115.80(18) . . ?
C25 C13 C11 120.4(2) . . ?
C27 C14 C20 119.3(2) . . ?
C19 C15 C8 120.18(18) . . ?
C12 C16 C26 118.59(18) . . ?
C12 C16 P3 121.19(15) . . ?
C26 C16 P3 120.20(15) . . ?
C23 C18 C28 119.2(2) . . ?
C32 C19 C15 119.68(19) . . ?
N6 C20 C14 122.6(2) . . ?
C10 C21 C30 121.33(19) . . ?
N6 C22 C29 122.8(2) . . ?
C18 C23 C11 121.4(2) . . ?
C28 C25 C13 119.8(2) . . ?
O7 C26 C30 124.1(2) . . ?
O7 C26 C16 115.64(17) . . ?
C30 C26 C16 120.3(2) . . ?
C14 C27 C29 118.5(2) . . ?
C25 C28 C18 120.8(2) . . ?
C22 C29 C27 119.2(2) . . ?
C21 C30 C26 119.4(2) . . ?
C19 C32 C9 120.29(18) . . ?

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
C17 Ni1 P3 C11 90.37(10) . . . . ?
N6 Ni1 P3 C11 -4.6(4) . . . . ?
O3 Ni1 P3 C11 -93.24(8) . . . . ?
C17 Ni1 P3 C16 -28.94(11) . . . . ?
N6 Ni1 P3 C16 -124.0(4) . . . . ?
O3 Ni1 P3 C16 147.44(9) . . . . ?
C17 Ni1 P3 C7 -152.01(10) . . . . ?
N6 Ni1 P3 C7 113.0(4) . . . . ?
O3 Ni1 P3 C7 24.38(8) . . . . ?
O4 S3 O3 Ni1 -178.92(10) . . . . ?
O2 S3 O3 Ni1 51.39(13) . . . . ?
C8 S3 O3 Ni1 -64.75(12) . . . . ?
C17 Ni1 O3 S3 166.1(8) . . . . ?
N6 Ni1 O3 S3 -144.72(12) . . . . ?
P3 Ni1 O3 S3 26.52(11) . . . . ?
C17 Ni1 N6 C20 -71.91(18) . . . . ?
O3 Ni1 N6 C20 112.31(16) . . . . ?
P3 Ni1 N6 C20 22.9(5) . . . . ?
C17 Ni1 N6 C22 120.92(19) . . . . ?
O3 Ni1 N6 C22 -54.86(18) . . . . ?
P3 Ni1 N6 C22 -144.2(3) . . . . ?
C11 P3 C7 C9 -101.60(17) . . . . ?
C16 P3 C7 C9 9.16(18) . . . . ?
Ni1 P3 C7 C9 140.89(14) . . . . ?
C11 P3 C7 C8 82.35(17) . . . . ?
C16 P3 C7 C8 -166.89(15) . . . . ?
Ni1 P3 C7 C8 -35.16(17) . . . . ?
C9 C7 C8 C15 -0.2(3) . . . . ?
P3 C7 C8 C15 176.01(14) . . . . ?
C9 C7 C8 S3 179.40(14) . . . . ?
P3 C7 C8 S3 -4.4(2) . . . . ?
O4 S3 C8 C15 -9.93(17) . . . . ?
O2 S3 C8 C15 113.55(15) . . . . ?
O3 S3 C8 C15 -127.06(15) . . . . ?
O4 S3 C8 C7 170.48(15) . . . . ?
O2 S3 C8 C7 -66.05(17) . . . . ?
O3 S3 C8 C7 53.34(17) . . . . ?
C8 C7 C9 C32 0.7(3) . . . . ?
P3 C7 C9 C32 -175.50(16) . . . . ?
C16 P3 C11 C23 116.01(16) . . . . ?
C7 P3 C11 C23 -133.81(15) . . . . ?
Ni1 P3 C11 C23 -12.78(16) . . . . ?
C16 P3 C11 C13 -65.81(18) . . . . ?
C7 P3 C11 C13 44.37(18) . . . . ?
Ni1 P3 C11 C13 165.40(15) . . . . ?
C21 C10 C12 C16 1.0(3) . . . . ?
C24 O5 C13 C25 5.4(3) . . . . ?
C24 O5 C13 C11 -175.82(19) . . . . ?
C23 C11 C13 O5 -177.46(17) . . . . ?
P3 C11 C13 O5 4.4(2) . . . . ?
C23 C11 C13 C25 1.4(3) . . . . ?
P3 C11 C13 C25 -176.80(15) . . . . ?
C7 C8 C15 C19 -0.4(3) . . . . ?
S3 C8 C15 C19 179.95(15) . . . . ?
C10 C12 C16 C26 -2.3(3) . . . . ?
C10 C12 C16 P3 179.71(16) . . . . ?
C11 P3 C16 C12 -1.82(19) . . . . ?
C7 P3 C16 C12 -114.33(17) . . . . ?
Ni1 P3 C16 C12 118.59(15) . . . . ?
C11 P3 C16 C26 -179.81(16) . . . . ?
C7 P3 C16 C26 67.68(17) . . . . ?
Ni1 P3 C16 C26 -59.40(18) . . . . ?
C8 C15 C19 C32 0.6(3) . . . . ?
C22 N6 C20 C14 2.2(3) . . . . ?
Ni1 N6 C20 C14 -165.56(18) . . . . ?
C27 C14 C20 N6 -1.3(4) . . . . ?
C12 C10 C21 C30 0.6(3) . . . . ?
C20 N6 C22 C29 -0.9(3) . . . . ?
Ni1 N6 C22 C29 166.42(19) . . . . ?
C28 C18 C23 C11 -0.6(3) . . . . ?
C13 C11 C23 C18 -0.5(3) . . . . ?
P3 C11 C23 C18 177.73(16) . . . . ?
O5 C13 C25 C28 177.73(19) . . . . ?
C11 C13 C25 C28 -1.0(3) . . . . ?
C31 O7 C26 C30 -1.3(3) . . . . ?
C31 O7 C26 C16 179.1(2) . . . . ?
C12 C16 C26 O7 -178.30(18) . . . . ?
P3 C16 C26 O7 -0.3(3) . . . . ?
C12 C16 C26 C30 2.1(3) . . . . ?
P3 C16 C26 C30 -179.87(16) . . . . ?
C20 C14 C27 C29 -0.9(4) . . . . ?
C13 C25 C28 C18 -0.2(3) . . . . ?
C23 C18 C28 C25 1.0(3) . . . . ?
N6 C22 C29 C27 -1.3(4) . . . . ?
C14 C27 C29 C22 2.2(4) . . . . ?
C10 C21 C30 C26 -0.7(3) . . . . ?
O7 C26 C30 C21 179.8(2) . . . . ?
C16 C26 C30 C21 -0.6(3) . . . . ?
C15 C19 C32 C9 -0.1(3) . . . . ?
C7 C9 C32 C19 -0.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077