# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_l1

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H27 Cl N3 Ni O P S'
_chemical_formula_sum            'C33 H27 Cl N3 Ni O P S'
_chemical_formula_weight         638.76

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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'

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

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

_cell_length_a                   10.9905(3)
_cell_length_b                   22.1006(5)
_cell_length_c                   13.0545(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.689(2)
_cell_angle_gamma                90
_cell_volume                     2985.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    15680
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.895
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            56201
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5305
_reflns_number_gt                5252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-14 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+19.9690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5305
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2500
_refine_ls_wR_factor_gt          0.2489
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8255(7) 0.1191(3) 0.6473(6) 0.0432(16) Uani 1 1 d . . . . .
C2 C 0.8381(8) 0.0601(3) 0.6103(6) 0.0515(18) Uani 1 1 d . . . . .
H2 H 0.8309 0.0274 0.6526 0.062 Uiso 1 1 calc R U . . .
C3 C 0.8605(8) 0.0490(4) 0.5149(6) 0.0548(19) Uani 1 1 d . . . . .
H3 H 0.8675 0.0097 0.4924 0.066 Uiso 1 1 calc R U . . .
C4 C 0.8722(8) 0.0980(4) 0.4529(6) 0.0506(18) Uani 1 1 d . . . . .
C5 C 0.8557(7) 0.1562(3) 0.4836(6) 0.0463(17) Uani 1 1 d . . . . .
H5 H 0.8620 0.1881 0.4392 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8298(7) 0.1692(3) 0.5793(5) 0.0420(16) Uani 1 1 d . . . . .
C7 C 0.8062(6) 0.2313(3) 0.6047(5) 0.0391(15) Uani 1 1 d . . . . .
C8 C 0.8227(7) 0.2794(3) 0.5306(6) 0.0433(16) Uani 1 1 d . . . . .
C9 C 0.9421(8) 0.2980(4) 0.5329(7) 0.057(2) Uani 1 1 d . . . . .
H9 H 1.0149 0.2818 0.5850 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9581(9) 0.3399(5) 0.4606(8) 0.072(3) Uani 1 1 d . . . . .
H10 H 1.0406 0.3514 0.4634 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8525(11) 0.3643(5) 0.3852(9) 0.086(3) Uani 1 1 d . . . . .
H11 H 0.8623 0.3930 0.3365 0.103 Uiso 1 1 calc R U . . .
C12 C 0.7314(10) 0.3467(6) 0.3807(9) 0.095(4) Uani 1 1 d . . . . .
H12 H 0.6591 0.3629 0.3281 0.114 Uiso 1 1 calc R U . . .
C13 C 0.7161(8) 0.3050(5) 0.4536(8) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.6335 0.2940 0.4512 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6860(7) 0.3166(3) 0.7634(6) 0.0466(17) Uani 1 1 d . . . . .
C15 C 0.6897(10) 0.4246(4) 0.7233(9) 0.076(3) Uani 1 1 d . . . . .
H15A H 0.6631 0.4620 0.7467 0.114 Uiso 1 1 calc R U . . .
H15B H 0.7813 0.4255 0.7377 0.114 Uiso 1 1 calc R U . . .
H15C H 0.6456 0.4195 0.6467 0.114 Uiso 1 1 calc R U . . .
C16 C 0.6344(8) 0.1559(3) 1.0002(6) 0.0479(17) Uani 1 1 d . . . . .
C17 C 0.7118(9) 0.1746(4) 1.1039(7) 0.066(2) Uani 1 1 d . . . . .
H17 H 0.8009 0.1692 1.1266 0.079 Uiso 1 1 calc R U . . .
C18 C 0.6552(11) 0.2009(6) 1.1723(8) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.7067 0.2136 1.2412 0.106 Uiso 1 1 calc R U . . .
C19 C 0.5246(11) 0.2087(5) 1.1404(9) 0.089(4) Uani 1 1 d . . . . .
H19 H 0.4878 0.2263 1.1878 0.107 Uiso 1 1 calc R U . . .
C20 C 0.4485(10) 0.1910(5) 1.0401(8) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.3595 0.1965 1.0185 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5026(9) 0.1649(4) 0.9702(7) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.4495 0.1530 0.9013 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6059(7) 0.0625(3) 0.8386(6) 0.0470(17) Uani 1 1 d . . . . .
C23 C 0.5585(9) 0.0598(4) 0.7262(7) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.5787 0.0905 0.6858 0.081 Uiso 1 1 calc R U . . .
C24 C 0.4814(10) 0.0121(5) 0.6729(8) 0.080(3) Uani 1 1 d . . . . .
H24 H 0.4492 0.0113 0.5972 0.096 Uiso 1 1 calc R U . . .
C25 C 0.4526(10) -0.0335(5) 0.7301(9) 0.075(3) Uani 1 1 d . . . . .
H25 H 0.4021 -0.0659 0.6939 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4970(10) -0.0320(4) 0.8390(9) 0.076(3) Uani 1 1 d . . . . .
H26 H 0.4763 -0.0632 0.8780 0.092 Uiso 1 1 calc R U . . .
C27 C 0.5738(9) 0.0159(4) 0.8945(7) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.6036 0.0163 0.9701 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8650(7) 0.0989(3) 0.9896(6) 0.0450(16) Uani 1 1 d . . . . .
C29 C 0.8826(8) 0.0484(4) 1.0563(6) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.8112 0.0258 1.0565 0.070 Uiso 1 1 calc R U . . .
C30 C 1.0040(9) 0.0313(4) 1.1219(7) 0.064(2) Uani 1 1 d . . . . .
H30 H 1.0139 -0.0029 1.1656 0.077 Uiso 1 1 calc R U . . .
C31 C 1.1097(10) 0.0635(5) 1.1238(7) 0.070(3) Uani 1 1 d . . . . .
H31 H 1.1916 0.0511 1.1676 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0950(10) 0.1151(5) 1.0603(9) 0.082(3) Uani 1 1 d . . . . .
H32 H 1.1667 0.1380 1.0621 0.099 Uiso 1 1 calc R U . . .
C33 C 0.9713(8) 0.1323(4) 0.9936(7) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.9611 0.1669 0.9511 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.9049(3) 0.08583(11) 0.33241(18) 0.0731(7) Uani 1 1 d . . . . .
N1 N 0.7647(5) 0.2444(2) 0.6844(4) 0.0399(13) Uani 1 1 d . . . . .
N2 N 0.7440(6) 0.3062(3) 0.6935(5) 0.0468(14) Uani 1 1 d . . . . .
N3 N 0.6580(7) 0.3748(3) 0.7819(6) 0.0578(17) Uani 1 1 d . . . . .
H3A H 0.6210 0.3821 0.8290 0.069 Uiso 1 1 calc R U . . .
Ni1 Ni 0.73453(9) 0.18941(4) 0.78460(7) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.8097(6) 0.1247(2) 0.7416(4) 0.0562(14) Uani 1 1 d . . . . .
P1 P 0.70679(19) 0.12676(8) 0.90408(15) 0.0420(5) Uani 1 1 d . . . . .
S1 S 0.6399(2) 0.26064(9) 0.83782(16) 0.0502(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.306(8) . ?
C1 C2 1.413(10) . ?
C1 C6 1.429(10) . ?
C2 C3 1.371(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(11) . ?
C4 Cl1 1.748(7) . ?
C5 C6 1.401(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.457(10) . ?
C7 N1 1.301(9) . ?
C7 C8 1.489(9) . ?
C8 C9 1.366(10) . ?
C8 C13 1.381(11) . ?
C9 C10 1.375(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.297(10) . ?
C14 N3 1.364(9) . ?
C14 S1 1.750(7) . ?
C15 N3 1.447(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.381(11) . ?
C16 C17 1.397(11) . ?
C16 P1 1.815(8) . ?
C17 C18 1.379(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.374(11) . ?
C22 C23 1.384(11) . ?
C22 P1 1.828(7) . ?
C23 C24 1.386(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.339(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.395(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.368(11) . ?
C28 C29 1.389(11) . ?
C28 P1 1.828(8) . ?
C29 C30 1.374(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.355(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(13) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
N1 N2 1.396(8) . ?
N1 Ni1 1.896(5) . ?
N3 H3A 0.8600 . ?
Ni1 O1 1.831(5) . ?
Ni1 S1 2.128(2) . ?
Ni1 P1 2.1824(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.9(7) . . ?
O1 C1 C6 123.7(7) . . ?
C2 C1 C6 118.3(6) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 118.2(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 Cl1 119.4(6) . . ?
C3 C4 Cl1 119.7(6) . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 117.1(7) . . ?
C5 C6 C7 120.0(6) . . ?
C1 C6 C7 122.9(6) . . ?
N1 C7 C6 121.9(6) . . ?
N1 C7 C8 120.9(6) . . ?
C6 C7 C8 117.1(6) . . ?
C9 C8 C13 117.8(7) . . ?
C9 C8 C7 121.8(7) . . ?
C13 C8 C7 120.4(7) . . ?
C8 C9 C10 122.1(8) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 119.3(8) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.0(8) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.3(9) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.4(8) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
N2 C14 N3 119.0(7) . . ?
N2 C14 S1 124.6(6) . . ?
N3 C14 S1 116.4(6) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.1(8) . . ?
C21 C16 P1 121.1(6) . . ?
C17 C16 P1 120.6(6) . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.9(10) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.2(9) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.0(10) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 121.3(9) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C27 C22 C23 117.4(8) . . ?
C27 C22 P1 123.9(6) . . ?
C23 C22 P1 118.8(6) . . ?
C22 C23 C24 120.8(9) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.5(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.8(9) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.8(9) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.7(9) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 118.2(8) . . ?
C33 C28 P1 117.8(6) . . ?
C29 C28 P1 123.8(6) . . ?
C30 C29 C28 120.8(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.9(9) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 119.2(9) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C28 C33 C32 121.1(9) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C7 N1 N2 113.4(6) . . ?
C7 N1 Ni1 126.8(5) . . ?
N2 N1 Ni1 119.8(4) . . ?
C14 N2 N1 111.5(6) . . ?
C14 N3 C15 121.1(7) . . ?
C14 N3 H3A 119.5 . . ?
C15 N3 H3A 119.5 . . ?
O1 Ni1 N1 95.0(2) . . ?
O1 Ni1 S1 176.38(18) . . ?
N1 Ni1 S1 88.25(18) . . ?
O1 Ni1 P1 84.83(16) . . ?
N1 Ni1 P1 177.92(19) . . ?
S1 Ni1 P1 91.99(8) . . ?
C1 O1 Ni1 125.4(5) . . ?
C16 P1 C28 104.2(3) . . ?
C16 P1 C22 105.1(4) . . ?
C28 P1 C22 109.0(3) . . ?
C16 P1 Ni1 117.9(2) . . ?
C28 P1 Ni1 108.5(2) . . ?
C22 P1 Ni1 111.6(3) . . ?
C14 S1 Ni1 94.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.2(8) . . . . ?
C6 C1 C2 C3 3.3(12) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C2 C3 C4 C5 -3.1(12) . . . . ?
C2 C3 C4 Cl1 178.4(6) . . . . ?
C3 C4 C5 C6 1.7(12) . . . . ?
Cl1 C4 C5 C6 -179.7(6) . . . . ?
C4 C5 C6 C1 2.2(11) . . . . ?
C4 C5 C6 C7 -176.6(7) . . . . ?
O1 C1 C6 C5 176.0(7) . . . . ?
C2 C1 C6 C5 -4.5(10) . . . . ?
O1 C1 C6 C7 -5.3(11) . . . . ?
C2 C1 C6 C7 174.3(7) . . . . ?
C5 C6 C7 N1 170.5(6) . . . . ?
C1 C6 C7 N1 -8.2(11) . . . . ?
C5 C6 C7 C8 -5.3(10) . . . . ?
C1 C6 C7 C8 175.9(6) . . . . ?
N1 C7 C8 C9 109.0(9) . . . . ?
C6 C7 C8 C9 -75.1(9) . . . . ?
N1 C7 C8 C13 -73.6(10) . . . . ?
C6 C7 C8 C13 102.3(9) . . . . ?
C13 C8 C9 C10 -1.2(14) . . . . ?
C7 C8 C9 C10 176.2(8) . . . . ?
C8 C9 C10 C11 0.8(16) . . . . ?
C9 C10 C11 C12 -0.7(18) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C9 C8 C13 C12 1.6(15) . . . . ?
C7 C8 C13 C12 -175.9(10) . . . . ?
C21 C16 C17 C18 0.1(14) . . . . ?
P1 C16 C17 C18 174.9(8) . . . . ?
C16 C17 C18 C19 0.4(17) . . . . ?
C17 C18 C19 C20 -0.5(19) . . . . ?
C18 C19 C20 C21 0.2(18) . . . . ?
C19 C20 C21 C16 0.3(16) . . . . ?
C17 C16 C21 C20 -0.5(13) . . . . ?
P1 C16 C21 C20 -175.2(7) . . . . ?
C27 C22 C23 C24 0.3(14) . . . . ?
P1 C22 C23 C24 -179.9(8) . . . . ?
C22 C23 C24 C25 -1.0(16) . . . . ?
C23 C24 C25 C26 1.2(16) . . . . ?
C24 C25 C26 C27 -0.6(16) . . . . ?
C23 C22 C27 C26 0.3(14) . . . . ?
P1 C22 C27 C26 -179.5(7) . . . . ?
C25 C26 C27 C22 -0.2(16) . . . . ?
C33 C28 C29 C30 -2.0(12) . . . . ?
P1 C28 C29 C30 -177.4(7) . . . . ?
C28 C29 C30 C31 0.5(14) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C30 C31 C32 C33 -1.3(15) . . . . ?
C29 C28 C33 C32 1.9(13) . . . . ?
P1 C28 C33 C32 177.5(7) . . . . ?
C31 C32 C33 C28 -0.3(15) . . . . ?
C6 C7 N1 N2 -178.0(6) . . . . ?
C8 C7 N1 N2 -2.4(9) . . . . ?
C6 C7 N1 Ni1 2.9(10) . . . . ?
C8 C7 N1 Ni1 178.6(5) . . . . ?
N3 C14 N2 N1 -179.8(6) . . . . ?
S1 C14 N2 N1 0.3(9) . . . . ?
C7 N1 N2 C14 171.0(6) . . . . ?
Ni1 N1 N2 C14 -9.9(8) . . . . ?
N2 C14 N3 C15 1.2(12) . . . . ?
S1 C14 N3 C15 -178.8(7) . . . . ?
C7 N1 Ni1 O1 9.6(6) . . . . ?
N2 N1 Ni1 O1 -169.4(5) . . . . ?
C7 N1 Ni1 S1 -168.8(6) . . . . ?
N2 N1 Ni1 S1 12.2(5) . . . . ?
C2 C1 O1 Ni1 -156.4(6) . . . . ?
C6 C1 O1 Ni1 23.2(10) . . . . ?
N1 Ni1 O1 C1 -22.4(7) . . . . ?
P1 Ni1 O1 C1 159.7(6) . . . . ?
C21 C16 P1 C28 -161.2(7) . . . . ?
C17 C16 P1 C28 24.3(8) . . . . ?
C21 C16 P1 C22 -46.5(8) . . . . ?
C17 C16 P1 C22 138.9(7) . . . . ?
C21 C16 P1 Ni1 78.5(7) . . . . ?
C17 C16 P1 Ni1 -96.1(7) . . . . ?
C33 C28 P1 C16 -106.0(7) . . . . ?
C29 C28 P1 C16 69.4(7) . . . . ?
C33 C28 P1 C22 142.2(6) . . . . ?
C29 C28 P1 C22 -42.4(7) . . . . ?
C33 C28 P1 Ni1 20.5(7) . . . . ?
C29 C28 P1 Ni1 -164.2(6) . . . . ?
C27 C22 P1 C16 -51.6(8) . . . . ?
C23 C22 P1 C16 128.5(7) . . . . ?
C27 C22 P1 C28 59.6(8) . . . . ?
C23 C22 P1 C28 -120.3(7) . . . . ?
C27 C22 P1 Ni1 179.4(7) . . . . ?
C23 C22 P1 Ni1 -0.4(8) . . . . ?
N2 C14 S1 Ni1 7.2(7) . . . . ?
N3 C14 S1 Ni1 -172.7(6) . . . . ?

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 728286'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_l2

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 Cl N3 Ni O P S'
_chemical_formula_sum            'C35 H29 Cl N3 Ni O P S'
_chemical_formula_weight         664.80

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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'

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

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

_cell_length_a                   16.6948(3)
_cell_length_b                   10.9984(2)
_cell_length_c                   16.9011(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.440(2)
_cell_angle_gamma                90
_cell_volume                     3100.50(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    24774
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      30.5

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293
_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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            59264
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.239
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5730
_reflns_number_gt                5645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-14 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+2.1904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.056

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.09574(15) 0.0316(2) 0.26639(14) 0.0422(5) Uani 1 1 d . . . . .
C2 C -0.14207(18) -0.0320(3) 0.32053(17) 0.0574(7) Uani 1 1 d . . . . .
H2 H -0.1173 -0.0616 0.3669 0.069 Uiso 1 1 calc R U . . .
C3 C -0.22242(18) -0.0515(3) 0.30686(17) 0.0578(7) Uani 1 1 d . . . . .
H3 H -0.2519 -0.0931 0.3437 0.069 Uiso 1 1 calc R U . . .
C4 C -0.25945(15) -0.0085(3) 0.23718(16) 0.0464(6) Uani 1 1 d . . . . .
C5 C -0.21594(14) 0.0507(2) 0.18190(14) 0.0401(5) Uani 1 1 d . . . . .
H5 H -0.2417 0.0773 0.1352 0.048 Uiso 1 1 calc R U . . .
C6 C -0.13322(13) 0.0721(2) 0.19428(14) 0.0365(5) Uani 1 1 d . . . . .
C7 C -0.09046(14) 0.1360(2) 0.13386(14) 0.0354(5) Uani 1 1 d . . . . .
C8 C -0.13471(13) 0.1736(2) 0.05886(14) 0.0374(5) Uani 1 1 d . . . . .
C9 C -0.14968(17) 0.0899(3) -0.00120(16) 0.0482(6) Uani 1 1 d . . . . .
H9 H -0.1338 0.0094 0.0058 0.058 Uiso 1 1 calc R U . . .
C10 C -0.18832(19) 0.1257(3) -0.07187(17) 0.0579(7) Uani 1 1 d . . . . .
H10 H -0.1991 0.0688 -0.1116 0.069 Uiso 1 1 calc R U . . .
C11 C -0.21046(17) 0.2440(3) -0.08310(17) 0.0593(8) Uani 1 1 d . . . . .
H11 H -0.2350 0.2682 -0.1310 0.071 Uiso 1 1 calc R U . . .
C12 C -0.19639(18) 0.3275(3) -0.0235(2) 0.0615(8) Uani 1 1 d . . . . .
H12 H -0.2118 0.4080 -0.0312 0.074 Uiso 1 1 calc R U . . .
C13 C -0.15946(16) 0.2928(3) 0.04782(17) 0.0493(6) Uani 1 1 d . . . . .
H13 H -0.1513 0.3494 0.0882 0.059 Uiso 1 1 calc R U . . .
C14 C 0.09130(15) 0.2434(2) 0.08329(14) 0.0414(5) Uani 1 1 d . . . . .
C15 C 0.0835(2) 0.3472(3) -0.04623(18) 0.0632(8) Uani 1 1 d . . . . .
H15A H 0.1137 0.4099 -0.0721 0.076 Uiso 1 1 calc R U . . .
H15B H 0.0322 0.3813 -0.0330 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0698(2) 0.2381(4) -0.1033(2) 0.0776(10) Uani 1 1 d . . . . .
H16 H 0.1149 0.1939 -0.1161 0.093 Uiso 1 1 calc R U . . .
C17 C 0.0062(3) 0.2047(5) -0.1328(3) 0.1046(15) Uani 1 1 d . . . . .
H17A H -0.0407 0.2459 -0.1218 0.125 Uiso 1 1 calc R U . . .
H17B H 0.0042 0.1378 -0.1665 0.125 Uiso 1 1 calc R U . . .
C18 C 0.24805(14) 0.0507(2) 0.30570(14) 0.0416(5) Uani 1 1 d . . . . .
C19 C 0.27568(18) -0.0658(3) 0.28914(17) 0.0537(7) Uani 1 1 d . . . . .
H19 H 0.2410 -0.1319 0.2907 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3549(2) -0.0829(4) 0.2703(2) 0.0730(10) Uani 1 1 d . . . . .
H20 H 0.3732 -0.1608 0.2596 0.088 Uiso 1 1 calc R U . . .
C21 C 0.40646(19) 0.0137(4) 0.2672(2) 0.0769(11) Uani 1 1 d . . . . .
H21 H 0.4595 0.0012 0.2546 0.092 Uiso 1 1 calc R U . . .
C22 C 0.37974(19) 0.1289(4) 0.2826(2) 0.0709(10) Uani 1 1 d . . . . .
H22 H 0.4147 0.1945 0.2804 0.085 Uiso 1 1 calc R U . . .
C23 C 0.30097(16) 0.1475(3) 0.30151(19) 0.0563(7) Uani 1 1 d . . . . .
H23 H 0.2832 0.2259 0.3115 0.068 Uiso 1 1 calc R U . . .
C24 C 0.14736(14) 0.2057(2) 0.39417(14) 0.0392(5) Uani 1 1 d . . . . .
C25 C 0.09694(17) 0.3033(2) 0.38036(17) 0.0493(6) Uani 1 1 d . . . . .
H25 H 0.0617 0.3032 0.3363 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0984(2) 0.4014(3) 0.4317(2) 0.0649(8) Uani 1 1 d . . . . .
H26 H 0.0643 0.4670 0.4218 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1499(2) 0.4025(3) 0.4971(2) 0.0677(9) Uani 1 1 d . . . . .
H27 H 0.1501 0.4681 0.5319 0.081 Uiso 1 1 calc R U . . .
C28 C 0.2012(2) 0.3068(3) 0.5112(2) 0.0725(9) Uani 1 1 d . . . . .
H28 H 0.2364 0.3079 0.5554 0.087 Uiso 1 1 calc R U . . .
C29 C 0.20079(19) 0.2086(3) 0.46003(18) 0.0608(8) Uani 1 1 d . . . . .
H29 H 0.2362 0.1444 0.4695 0.073 Uiso 1 1 calc R U . . .
C30 C 0.11115(14) -0.0531(2) 0.38256(15) 0.0399(5) Uani 1 1 d . . . . .
C31 C 0.0996(2) -0.0492(3) 0.46295(17) 0.0566(7) Uani 1 1 d . . . . .
H31 H 0.1097 0.0223 0.4909 0.068 Uiso 1 1 calc R U . . .
C32 C 0.0730(2) -0.1516(3) 0.5023(2) 0.0742(10) Uani 1 1 d . . . . .
H32 H 0.0653 -0.1483 0.5564 0.089 Uiso 1 1 calc R U . . .
C33 C 0.0582(2) -0.2564(3) 0.4620(2) 0.0784(11) Uani 1 1 d . . . . .
H33 H 0.0414 -0.3252 0.4887 0.094 Uiso 1 1 calc R U . . .
C34 C 0.0681(3) -0.2613(3) 0.3813(2) 0.0769(10) Uani 1 1 d . . . . .
H34 H 0.0572 -0.3330 0.3537 0.092 Uiso 1 1 calc R U . . .
C35 C 0.0939(2) -0.1605(3) 0.34170(19) 0.0581(7) Uani 1 1 d . . . . .
H35 H 0.0998 -0.1640 0.2873 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl -0.36191(4) -0.03116(9) 0.21920(5) 0.0647(2) Uani 1 1 d . . . . .
N1 N -0.01379(11) 0.16108(19) 0.14174(11) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.01457(12) 0.2263(2) 0.07745(12) 0.0444(5) Uani 1 1 d . . . . .
N3 N 0.12716(14) 0.3081(2) 0.02610(13) 0.0536(6) Uani 1 1 d . . . . .
H3A H 0.1771 0.3265 0.0327 0.064 Uiso 1 1 calc R U . . .
Ni1 Ni 0.05782(2) 0.11563(3) 0.22619(2) 0.03440(12) Uani 1 1 d . . . . .
O1 O -0.01998(11) 0.0506(2) 0.28687(11) 0.0528(5) Uani 1 1 d . . . . .
P1 P 0.14293(3) 0.07805(6) 0.32611(3) 0.03461(15) Uani 1 1 d . . . . .
S1 S 0.15301(4) 0.18748(7) 0.16080(4) 0.04760(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.314(3) . ?
C1 C2 1.409(4) . ?
C1 C6 1.418(3) . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 Cl1 1.742(3) . ?
C5 C6 1.408(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.452(3) . ?
C7 N1 1.311(3) . ?
C7 C8 1.498(3) . ?
C8 C13 1.385(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.295(3) . ?
C14 N3 1.359(3) . ?
C14 S1 1.744(2) . ?
C15 N3 1.462(4) . ?
C15 C16 1.550(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.211(6) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9300 . ?
C17 H17B 0.9300 . ?
C18 C23 1.387(4) . ?
C18 C19 1.394(4) . ?
C18 P1 1.828(2) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 C29 1.397(4) . ?
C24 P1 1.815(2) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.381(4) . ?
C30 C35 1.392(4) . ?
C30 P1 1.821(3) . ?
C31 C32 1.391(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.357(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N1 N2 1.401(3) . ?
N1 Ni1 1.8897(19) . ?
N3 H3A 0.8600 . ?
Ni1 O1 1.8342(18) . ?
Ni1 S1 2.1262(7) . ?
Ni1 P1 2.1994(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.2(2) . . ?
O1 C1 C6 124.1(2) . . ?
C2 C1 C6 118.7(2) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 Cl1 119.6(2) . . ?
C3 C4 Cl1 119.8(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C7 119.0(2) . . ?
C1 C6 C7 123.0(2) . . ?
N1 C7 C6 122.5(2) . . ?
N1 C7 C8 118.2(2) . . ?
C6 C7 C8 119.3(2) . . ?
C13 C8 C9 119.2(2) . . ?
C13 C8 C7 120.6(2) . . ?
C9 C8 C7 120.2(2) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
N2 C14 N3 119.1(2) . . ?
N2 C14 S1 123.84(19) . . ?
N3 C14 S1 117.05(19) . . ?
N3 C15 C16 110.3(3) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 126.5(5) . . ?
C17 C16 H16 116.8 . . ?
C15 C16 H16 116.8 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C23 C18 C19 118.6(3) . . ?
C23 C18 P1 120.1(2) . . ?
C19 C18 P1 121.2(2) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 118.8(2) . . ?
C25 C24 P1 119.15(19) . . ?
C29 C24 P1 122.0(2) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C31 C30 C35 118.6(3) . . ?
C31 C30 P1 123.2(2) . . ?
C35 C30 P1 118.1(2) . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C7 N1 N2 112.95(19) . . ?
C7 N1 Ni1 127.21(16) . . ?
N2 N1 Ni1 119.82(15) . . ?
C14 N2 N1 112.4(2) . . ?
C14 N3 C15 122.0(2) . . ?
C14 N3 H3A 119.0 . . ?
C15 N3 H3A 119.0 . . ?
O1 Ni1 N1 94.88(8) . . ?
O1 Ni1 S1 176.71(6) . . ?
N1 Ni1 S1 88.39(6) . . ?
O1 Ni1 P1 86.97(6) . . ?
N1 Ni1 P1 175.49(7) . . ?
S1 Ni1 P1 89.78(2) . . ?
C1 O1 Ni1 127.70(16) . . ?
C24 P1 C30 106.60(11) . . ?
C24 P1 C18 103.51(12) . . ?
C30 P1 C18 105.77(11) . . ?
C24 P1 Ni1 110.42(8) . . ?
C30 P1 Ni1 110.98(8) . . ?
C18 P1 Ni1 118.70(8) . . ?
C14 S1 Ni1 95.21(8) . . ?

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
O1 C1 C2 C3 176.8(3) . . . . ?
C6 C1 C2 C3 -2.6(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 Cl1 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
Cl1 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
O1 C1 C6 C5 -176.8(2) . . . . ?
C2 C1 C6 C5 2.5(4) . . . . ?
O1 C1 C6 C7 2.1(4) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 N1 178.8(2) . . . . ?
C1 C6 C7 N1 -0.1(4) . . . . ?
C5 C6 C7 C8 -2.1(3) . . . . ?
C1 C6 C7 C8 179.0(2) . . . . ?
N1 C7 C8 C13 -79.2(3) . . . . ?
C6 C7 C8 C13 101.6(3) . . . . ?
N1 C7 C8 C9 99.2(3) . . . . ?
C6 C7 C8 C9 -80.0(3) . . . . ?
C13 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C10 -177.8(2) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C11 C12 C13 C8 1.5(5) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C7 C8 C13 C12 176.5(2) . . . . ?
N3 C15 C16 C17 126.3(5) . . . . ?
C23 C18 C19 C20 1.1(4) . . . . ?
P1 C18 C19 C20 177.0(2) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C19 C18 C23 C22 -1.1(4) . . . . ?
P1 C18 C23 C22 -177.1(3) . . . . ?
C29 C24 C25 C26 -1.1(4) . . . . ?
P1 C24 C25 C26 179.3(2) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C27 C28 C29 C24 -0.8(6) . . . . ?
C25 C24 C29 C28 1.6(5) . . . . ?
P1 C24 C29 C28 -178.8(3) . . . . ?
C35 C30 C31 C32 1.4(5) . . . . ?
P1 C30 C31 C32 178.1(3) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 -1.2(7) . . . . ?
C32 C33 C34 C35 0.8(7) . . . . ?
C33 C34 C35 C30 0.8(6) . . . . ?
C31 C30 C35 C34 -1.8(5) . . . . ?
P1 C30 C35 C34 -178.7(3) . . . . ?
C6 C7 N1 N2 -178.2(2) . . . . ?
C8 C7 N1 N2 2.7(3) . . . . ?
C6 C7 N1 Ni1 3.5(3) . . . . ?
C8 C7 N1 Ni1 -175.61(17) . . . . ?
N3 C14 N2 N1 -178.4(2) . . . . ?
S1 C14 N2 N1 2.0(3) . . . . ?
C7 N1 N2 C14 -175.6(2) . . . . ?
Ni1 N1 N2 C14 2.8(3) . . . . ?
N2 C14 N3 C15 -7.0(4) . . . . ?
S1 C14 N3 C15 172.7(2) . . . . ?
C16 C15 N3 C14 -75.1(4) . . . . ?
C7 N1 Ni1 O1 -6.4(2) . . . . ?
N2 N1 Ni1 O1 175.47(19) . . . . ?
C7 N1 Ni1 S1 173.3(2) . . . . ?
N2 N1 Ni1 S1 -4.82(18) . . . . ?
C2 C1 O1 Ni1 173.2(2) . . . . ?
C6 C1 O1 Ni1 -7.6(4) . . . . ?
N1 Ni1 O1 C1 8.3(2) . . . . ?
P1 Ni1 O1 C1 -175.8(2) . . . . ?
C25 C24 P1 C30 -116.8(2) . . . . ?
C29 C24 P1 C30 63.7(3) . . . . ?
C25 C24 P1 C18 131.9(2) . . . . ?
C29 C24 P1 C18 -47.6(3) . . . . ?
C25 C24 P1 Ni1 3.9(2) . . . . ?
C29 C24 P1 Ni1 -175.7(2) . . . . ?
C31 C30 P1 C24 -4.1(3) . . . . ?
C35 C30 P1 C24 172.6(2) . . . . ?
C31 C30 P1 C18 105.6(2) . . . . ?
C35 C30 P1 C18 -77.7(2) . . . . ?
C31 C30 P1 Ni1 -124.4(2) . . . . ?
C35 C30 P1 Ni1 52.3(2) . . . . ?
C23 C18 P1 C24 -35.2(2) . . . . ?
C19 C18 P1 C24 148.9(2) . . . . ?
C23 C18 P1 C30 -147.1(2) . . . . ?
C19 C18 P1 C30 37.0(2) . . . . ?
C23 C18 P1 Ni1 87.6(2) . . . . ?
C19 C18 P1 Ni1 -88.3(2) . . . . ?
N2 C14 S1 Ni1 -4.8(2) . . . . ?
N3 C14 S1 Ni1 175.6(2) . . . . ?

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 776749'
