# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
# 
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data_k15gkk1
_database_code_depnum_ccdc_archive 'CCDC 1403943'
_audit_update_record             
;
2015-05-30 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28 N2 Ni P2 S2, 0.6(C H2 Cl2)'
_chemical_formula_sum            'C36.60 H29.20 Cl1.20 N2 Ni P2 S2'
_chemical_formula_weight         724.33

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0561(2)
_cell_length_b                   13.4846(3)
_cell_length_c                   21.0459(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.4474(9)
_cell_angle_gamma                90
_cell_volume                     3392.60(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    36891
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1493
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.913
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '273 1.2 degree images with ω scans'
_diffrn_reflns_number            34875
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_full        25.030
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5981
_reflns_number_gt                3986
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0598P)²+2.6477P] 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         5981
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.21616(4) 0.69787(4) 0.31876(2) 0.02723(16) Uani 1 1 d . . . . .
P1 P 0.36729(8) 0.69223(8) 0.27341(5) 0.0270(3) Uani 1 1 d . . . . .
P2 P 0.30903(9) 0.62323(8) 0.39971(5) 0.0299(3) Uani 1 1 d . . . . .
S1 S 0.11174(9) 0.77033(8) 0.23814(5) 0.0318(3) Uani 1 1 d . . . . .
S2 S 0.05957(8) 0.71529(8) 0.35986(5) 0.0320(3) Uani 1 1 d . . . . .
N1 N -0.1365(3) 0.9036(3) 0.1634(2) 0.0531(11) Uani 1 1 d . . . . .
N2 N -0.1717(4) 1.0864(4) 0.2756(3) 0.0729(15) Uani 1 1 d . . . . .
C1 C 0.4746(3) 0.6214(3) 0.3246(2) 0.0346(10) Uani 1 1 d . . . . .
H1A H 0.5206 0.5831 0.2975 0.042 Uiso 1 1 calc R U . . .
H1B H 0.5245 0.6675 0.3515 0.042 Uiso 1 1 calc R U . . .
C2 C 0.4183(4) 0.5508(3) 0.3673(2) 0.0354(10) Uani 1 1 d . . . . .
H2A H 0.4734 0.5254 0.4025 0.042 Uiso 1 1 calc R U . . .
H2B H 0.3849 0.4937 0.3421 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4277(3) 0.8124(3) 0.26055(18) 0.0282(9) Uani 1 1 d . . . . .
C4 C 0.3816(3) 0.8973(3) 0.28372(19) 0.0322(10) Uani 1 1 d . . . . .
H4 H 0.3177 0.8919 0.3056 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4275(4) 0.9901(3) 0.2753(2) 0.0421(11) Uani 1 1 d . . . . .
H5 H 0.3954 1.0477 0.2914 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5198(4) 0.9980(3) 0.2435(2) 0.0435(12) Uani 1 1 d . . . . .
H6 H 0.5515 1.0613 0.2376 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5667(4) 0.9142(3) 0.2200(2) 0.0414(11) Uani 1 1 d . . . . .
H7 H 0.6300 0.9205 0.1977 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5219(3) 0.8202(3) 0.2288(2) 0.0352(10) Uani 1 1 d . . . . .
H8 H 0.5551 0.7627 0.2134 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3516(3) 0.6341(3) 0.19496(19) 0.0304(10) Uani 1 1 d . . . . .
C10 C 0.3097(3) 0.6901(3) 0.1414(2) 0.0353(10) Uani 1 1 d . . . . .
H10 H 0.2906 0.7577 0.1465 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2958(4) 0.6474(4) 0.0809(2) 0.0446(12) Uani 1 1 d . . . . .
H11 H 0.2675 0.6858 0.0445 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3234(4) 0.5488(4) 0.0739(2) 0.0482(13) Uani 1 1 d . . . . .
H12 H 0.3145 0.5197 0.0324 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3637(4) 0.4924(4) 0.1265(2) 0.0456(12) Uani 1 1 d . . . . .
H13 H 0.3814 0.4245 0.1213 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3783(4) 0.5349(3) 0.1869(2) 0.0366(10) Uani 1 1 d . . . . .
H14 H 0.4066 0.4960 0.2231 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2331(3) 0.5385(3) 0.44519(19) 0.0320(10) Uani 1 1 d . . . . .
C16 C 0.1643(4) 0.4681(3) 0.4117(2) 0.0379(11) Uani 1 1 d . . . . .
H16 H 0.1608 0.4640 0.3664 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1009(4) 0.4042(3) 0.4436(2) 0.0417(11) Uani 1 1 d . . . . .
H17 H 0.0538 0.3567 0.4202 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1061(4) 0.4095(3) 0.5097(2) 0.0441(12) Uani 1 1 d . . . . .
H18 H 0.0626 0.3656 0.5316 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1746(4) 0.4784(4) 0.5436(2) 0.0473(13) Uani 1 1 d . . . . .
H19 H 0.1783 0.4816 0.5889 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2381(4) 0.5433(3) 0.5118(2) 0.0416(11) Uani 1 1 d . . . . .
H20 H 0.2849 0.5908 0.5354 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3847(3) 0.7069(3) 0.45776(19) 0.0342(10) Uani 1 1 d . . . . .
C22 C 0.4711(4) 0.6737(4) 0.5035(2) 0.0490(13) Uani 1 1 d . . . . .
H22 H 0.4943 0.6064 0.5031 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5234(5) 0.7375(5) 0.5492(2) 0.0613(16) Uani 1 1 d . . . . .
H23 H 0.5811 0.7139 0.5807 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4911(5) 0.8358(5) 0.5490(2) 0.0567(15) Uani 1 1 d . . . . .
H24 H 0.5260 0.8797 0.5808 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4097(4) 0.8704(4) 0.5034(2) 0.0514(13) Uani 1 1 d . . . . .
H25 H 0.3901 0.9386 0.5024 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3557(4) 0.8057(4) 0.4586(2) 0.0406(11) Uani 1 1 d . . . . .
H26 H 0.2974 0.8298 0.4278 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0076(3) 0.7764(3) 0.28885(18) 0.0312(10) Uani 1 1 d . . . . .
C28 C -0.0921(3) 0.8250(3) 0.27552(19) 0.0337(10) Uani 1 1 d . . . . .
C29 C -0.1161(3) 0.8692(4) 0.2133(2) 0.0382(11) Uani 1 1 d . . . . .
C30 C -0.1743(3) 0.8345(3) 0.3216(2) 0.0335(10) Uani 1 1 d . . . . .
C31 C -0.2074(3) 0.7523(4) 0.3545(2) 0.0405(11) Uani 1 1 d . . . . .
H31 H -0.1776 0.6887 0.3470 0.049 Uiso 1 1 calc R U . . .
C32 C -0.2840(4) 0.7624(4) 0.3986(2) 0.0487(13) Uani 1 1 d . . . . .
H32 H -0.3038 0.7060 0.4218 0.058 Uiso 1 1 calc R U . . .
C33 C -0.3312(4) 0.8530(4) 0.4087(2) 0.0486(13) Uani 1 1 d . . . . .
H33 H -0.3844 0.8589 0.4380 0.058 Uiso 1 1 calc R U . . .
C34 C -0.3009(4) 0.9347(4) 0.3761(2) 0.0454(12) Uani 1 1 d . . . . .
H34 H -0.3339 0.9973 0.3826 0.055 Uiso 1 1 calc R U . . .
C35 C -0.2223(4) 0.9265(4) 0.3337(2) 0.0418(11) Uani 1 1 d . . . . .
C36 C -0.1923(4) 1.0149(4) 0.2999(3) 0.0529(13) Uani 1 1 d . . . . .
C41 C 0.9071(8) 0.1470(7) 0.4262(5) 0.064(3) Uani 0.6 1 d . . P . .
H41A H 0.8761 0.0790 0.4214 0.077 Uiso 0.6 1 calc R U P . .
H41B H 0.9676 0.1518 0.3988 0.077 Uiso 0.6 1 calc R U P . .
Cl1 Cl 0.9642(3) 0.1622(2) 0.50305(11) 0.0938(11) Uani 0.6 1 d . . P . .
Cl2 Cl 0.8030(2) 0.2294(2) 0.39774(14) 0.0869(9) Uani 0.6 1 d . . P . .


_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
Ni P2 2.1621(12) . ?
Ni P1 2.1650(11) . ?
Ni S2 2.1889(11) . ?
Ni S1 2.2056(11) . ?
P1 C3 1.812(4) . ?
P1 C9 1.815(4) . ?
P1 C1 1.840(4) . ?
P2 C15 1.813(4) . ?
P2 C21 1.819(4) . ?
P2 C2 1.841(4) . ?
S1 C27 1.752(4) . ?
S2 C27 1.750(4) . ?
N1 C29 1.145(6) . ?
N2 C36 1.135(6) . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(6) . ?
C3 C8 1.394(6) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 C20 1.398(6) . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.378(6) . ?
C21 C22 1.397(6) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.366(6) . ?
C28 C29 1.434(6) . ?
C28 C30 1.478(6) . ?
C30 C31 1.393(6) . ?
C30 C35 1.407(6) . ?
C31 C32 1.397(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.457(7) . ?
C41 Cl1 1.685(10) . ?
C41 Cl2 1.725(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni P1 87.22(4) . . ?
P2 Ni S2 97.10(4) . . ?
P1 Ni S2 175.04(5) . . ?
P2 Ni S1 176.42(5) . . ?
P1 Ni S1 96.06(4) . . ?
S2 Ni S1 79.68(4) . . ?
C3 P1 C9 104.28(18) . . ?
C3 P1 C1 106.62(19) . . ?
C9 P1 C1 106.9(2) . . ?
C3 P1 Ni 114.33(14) . . ?
C9 P1 Ni 114.96(13) . . ?
C1 P1 Ni 109.19(13) . . ?
C15 P2 C21 106.26(19) . . ?
C15 P2 C2 107.2(2) . . ?
C21 P2 C2 104.9(2) . . ?
C15 P2 Ni 117.66(14) . . ?
C21 P2 Ni 113.83(15) . . ?
C2 P2 Ni 106.13(14) . . ?
C27 S1 Ni 86.25(14) . . ?
C27 S2 Ni 86.81(14) . . ?
C2 C1 P1 109.6(3) . . ?
C2 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 P2 106.3(3) . . ?
C1 C2 H2A 110.5 . . ?
P2 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
P2 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 119.6(4) . . ?
C4 C3 P1 119.9(3) . . ?
C8 C3 P1 120.5(3) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.0(4) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C14 C9 C10 119.1(4) . . ?
C14 C9 P1 121.8(3) . . ?
C10 C9 P1 119.0(3) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 P2 118.1(3) . . ?
C20 C15 P2 122.8(3) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 117.9(4) . . ?
C26 C21 P2 120.1(3) . . ?
C22 C21 P2 121.9(4) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.4(5) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C28 C27 S2 127.5(3) . . ?
C28 C27 S1 125.3(3) . . ?
S2 C27 S1 107.0(2) . . ?
C27 C28 C29 117.1(4) . . ?
C27 C28 C30 123.6(4) . . ?
C29 C28 C30 119.3(4) . . ?
N1 C29 C28 179.0(5) . . ?
C31 C30 C35 117.4(4) . . ?
C31 C30 C28 121.2(4) . . ?
C35 C30 C28 121.4(4) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 121.2(4) . . ?
C34 C35 C36 118.8(4) . . ?
C30 C35 C36 119.9(4) . . ?
N2 C36 C35 176.6(6) . . ?
Cl1 C41 Cl2 116.3(6) . . ?
Cl1 C41 H41A 108.2 . . ?
Cl2 C41 H41A 108.2 . . ?
Cl1 C41 H41B 108.2 . . ?
Cl2 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 P1 C1 C2 148.2(3) . . . . ?
C9 P1 C1 C2 -100.7(3) . . . . ?
Ni P1 C1 C2 24.2(3) . . . . ?
P1 C1 C2 P2 -45.3(3) . . . . ?
C15 P2 C2 C1 175.3(3) . . . . ?
C21 P2 C2 C1 -72.0(3) . . . . ?
Ni P2 C2 C1 48.8(3) . . . . ?
C9 P1 C3 C4 131.2(3) . . . . ?
C1 P1 C3 C4 -115.9(3) . . . . ?
Ni P1 C3 C4 4.8(4) . . . . ?
C9 P1 C3 C8 -50.3(4) . . . . ?
C1 P1 C3 C8 62.5(4) . . . . ?
Ni P1 C3 C8 -176.7(3) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
P1 C3 C4 C5 179.0(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C4 C3 C8 C7 -1.2(6) . . . . ?
P1 C3 C8 C7 -179.7(3) . . . . ?
C6 C7 C8 C3 1.3(6) . . . . ?
C3 P1 C9 C14 137.7(3) . . . . ?
C1 P1 C9 C14 25.0(4) . . . . ?
Ni P1 C9 C14 -96.4(3) . . . . ?
C3 P1 C9 C10 -43.6(4) . . . . ?
C1 P1 C9 C10 -156.3(3) . . . . ?
Ni P1 C9 C10 82.4(3) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
P1 C9 C10 C11 -179.4(3) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C9 0.5(7) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
P1 C9 C14 C13 179.0(3) . . . . ?
C21 P2 C15 C16 177.7(3) . . . . ?
C2 P2 C15 C16 -70.6(4) . . . . ?
Ni P2 C15 C16 48.8(4) . . . . ?
C21 P2 C15 C20 -0.1(4) . . . . ?
C2 P2 C15 C20 111.7(4) . . . . ?
Ni P2 C15 C20 -129.0(3) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?
P2 C15 C16 C17 -177.4(4) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
C17 C18 C19 C20 0.4(8) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
P2 C15 C20 C19 177.6(4) . . . . ?
C15 P2 C21 C26 -112.3(4) . . . . ?
C2 P2 C21 C26 134.4(4) . . . . ?
Ni P2 C21 C26 18.8(4) . . . . ?
C15 P2 C21 C22 66.0(4) . . . . ?
C2 P2 C21 C22 -47.3(4) . . . . ?
Ni P2 C21 C22 -162.9(3) . . . . ?
C26 C21 C22 C23 1.9(7) . . . . ?
P2 C21 C22 C23 -176.5(4) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C26 2.6(7) . . . . ?
C22 C21 C26 C25 -0.3(7) . . . . ?
P2 C21 C26 C25 178.1(3) . . . . ?
C24 C25 C26 C21 -2.0(7) . . . . ?
Ni S2 C27 C28 -172.7(4) . . . . ?
Ni S2 C27 S1 3.93(18) . . . . ?
Ni S1 C27 C28 172.8(4) . . . . ?
Ni S1 C27 S2 -3.90(18) . . . . ?
S2 C27 C28 C29 -179.8(3) . . . . ?
S1 C27 C28 C29 4.2(6) . . . . ?
S2 C27 C28 C30 0.6(7) . . . . ?
S1 C27 C28 C30 -175.4(3) . . . . ?
C27 C28 C30 C31 -48.8(6) . . . . ?
C29 C28 C30 C31 131.6(4) . . . . ?
C27 C28 C30 C35 131.4(5) . . . . ?
C29 C28 C30 C35 -48.2(6) . . . . ?
C35 C30 C31 C32 -1.1(6) . . . . ?
C28 C30 C31 C32 179.1(4) . . . . ?
C30 C31 C32 C33 2.2(7) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C30 1.9(7) . . . . ?
C33 C34 C35 C36 179.9(5) . . . . ?
C31 C30 C35 C34 -1.0(6) . . . . ?
C28 C30 C35 C34 178.8(4) . . . . ?
C31 C30 C35 C36 -179.0(4) . . . . ?
C28 C30 C35 C36 0.8(6) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1403944'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H28 N2 Ni P2 S2, 0.35(C H2 Cl), 0.35(Cl)'
_chemical_formula_sum            'C137.40 H114.80 Cl2.80 N8 Ni4 P8 S8'
_chemical_formula_weight         2716.31

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F 2 d d'
_space_group_name_Hall           'F -2d 2'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'x+1/4, -y+1/4, z+1/4'
'x+1/4, y+1/4, -z+1/4'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/4, -y+3/4, z+3/4'
'x+1/4, y+3/4, -z+3/4'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'x+3/4, -y+1/4, z+3/4'
'x+3/4, y+1/4, -z+3/4'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+3/4, -y+3/4, z+1/4'
'x+3/4, y+3/4, -z+1/4'

_cell_length_a                   11.79440(10)
_cell_length_b                   18.1645(2)
_cell_length_c                   61.6538(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13208.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70519
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             5611
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(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  'Nonius Kappa CCD'
_diffrn_measurement_method       '1020 1.0 degree images with φ and ω scans'
_diffrn_reflns_number            32060
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_theta_min         3.097
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7432
_reflns_number_gt                6391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
Refined as a 2-component inversion twin in the ratio 1:2.
Compound co-crystalises with 0.35 CH2Cl2 which is disordered over two sites 
with occupation factor of 25% for part 1 and 10% for part 2. 
Atom Cl2 is shared by both parts
and C42 of the solvent molecule (from part 2)was refined with ADP restraints. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+15.2075P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.332(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     416
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0758
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.08303(3) 0.27315(2) 0.43486(2) 0.02431(12) Uani 1 1 d . . . . .
P1 P -0.02919(8) 0.33115(5) 0.45687(2) 0.0260(2) Uani 1 1 d . . . . .
P2 P -0.06541(8) 0.21870(5) 0.42252(2) 0.0243(2) Uani 1 1 d . . . . .
S1 S 0.24794(8) 0.31052(5) 0.44706(2) 0.0321(2) Uani 1 1 d . . . . .
S2 S 0.19530(8) 0.22925(5) 0.40972(2) 0.0290(2) Uani 1 1 d . . . . .
N1 N 0.5589(3) 0.3327(2) 0.44490(6) 0.0422(9) Uani 1 1 d . . . . .
N2 N 0.5749(3) 0.20170(19) 0.40307(6) 0.0375(8) Uani 1 1 d . . . . .
C1 C -0.1691(3) 0.2864(2) 0.45596(6) 0.0292(8) Uani 1 1 d . . . . .
H1A H -0.1691 0.2410 0.4649 0.035 Uiso 1 1 calc R U . . .
H1B H -0.2284 0.3200 0.4615 0.035 Uiso 1 1 calc R U . . .
C2 C -0.1908(3) 0.2679(2) 0.43209(6) 0.0286(8) Uani 1 1 d . . . . .
H2A H -0.2024 0.3135 0.4236 0.034 Uiso 1 1 calc R U . . .
H2B H -0.2592 0.2367 0.4306 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0080(3) 0.3431(2) 0.48510(6) 0.0318(8) Uani 1 1 d . . . . .
C4 C -0.0555(5) 0.3103(3) 0.50165(8) 0.0566(13) Uani 1 1 d . . . . .
H4 H -0.1206 0.2818 0.4982 0.068 Uiso 1 1 calc R U . . .
C5 C -0.0224(6) 0.3198(3) 0.52322(8) 0.0742(18) Uani 1 1 d . . . . .
H5 H -0.0667 0.2992 0.5346 0.089 Uiso 1 1 calc R U . . .
C6 C 0.0741(6) 0.3587(3) 0.52809(9) 0.0689(16) Uani 1 1 d . . . . .
H6 H 0.0991 0.3620 0.5427 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1340(5) 0.3927(4) 0.51213(9) 0.0659(16) Uani 1 1 d . . . . .
H7 H 0.1983 0.4219 0.5157 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1009(4) 0.3847(3) 0.49052(8) 0.0524(12) Uani 1 1 d . . . . .
H8 H 0.1433 0.4083 0.4794 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0608(3) 0.4234(2) 0.44704(7) 0.0319(8) Uani 1 1 d . . . . .
C10 C -0.1284(4) 0.4708(2) 0.45904(8) 0.0486(12) Uani 1 1 d . . . . .
H10 H -0.1539 0.4569 0.4731 0.058 Uiso 1 1 calc R U . . .
C11 C -0.1586(5) 0.5386(2) 0.45047(9) 0.0583(14) Uani 1 1 d . . . . .
H11 H -0.2057 0.5707 0.4586 0.070 Uiso 1 1 calc R U . . .
C12 C -0.1215(5) 0.5599(3) 0.43045(10) 0.0580(14) Uani 1 1 d . . . . .
H12 H -0.1416 0.6069 0.4249 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0551(5) 0.5133(3) 0.41839(9) 0.0569(13) Uani 1 1 d . . . . .
H13 H -0.0301 0.5277 0.4044 0.068 Uiso 1 1 calc R U . . .
C14 C -0.0243(4) 0.4449(2) 0.42662(7) 0.0416(10) Uani 1 1 d . . . . .
H14 H 0.0218 0.4128 0.4182 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0805(3) 0.1271(2) 0.43387(6) 0.0273(8) Uani 1 1 d . . . . .
C16 C -0.1845(3) 0.0909(2) 0.43364(6) 0.0341(9) Uani 1 1 d . . . . .
H16 H -0.2490 0.1136 0.4273 0.041 Uiso 1 1 calc R U . . .
C17 C -0.1933(4) 0.0206(2) 0.44284(7) 0.0390(10) Uani 1 1 d . . . . .
H17 H -0.2645 -0.0038 0.4430 0.047 Uiso 1 1 calc R U . . .
C18 C -0.1010(4) -0.0130(2) 0.45157(8) 0.0457(11) Uani 1 1 d . . . . .
H18 H -0.1080 -0.0608 0.4577 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0026(4) 0.0218(2) 0.45160(9) 0.0501(12) Uani 1 1 d . . . . .
H19 H 0.0669 -0.0020 0.4577 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0130(4) 0.0918(2) 0.44275(8) 0.0389(10) Uani 1 1 d . . . . .
H20 H 0.0847 0.1157 0.4428 0.047 Uiso 1 1 calc R U . . .
C21 C -0.0772(3) 0.2090(2) 0.39339(6) 0.0263(8) Uani 1 1 d . . . . .
C22 C -0.0776(3) 0.1403(2) 0.38320(6) 0.0308(8) Uani 1 1 d . . . . .
H22 H -0.0726 0.0967 0.3917 0.037 Uiso 1 1 calc R U . . .
C23 C -0.0854(3) 0.1355(2) 0.36084(6) 0.0346(9) Uani 1 1 d . . . . .
H23 H -0.0855 0.0886 0.3540 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0929(4) 0.1984(3) 0.34842(7) 0.0408(10) Uani 1 1 d . . . . .
H24 H -0.1001 0.1947 0.3331 0.049 Uiso 1 1 calc R U . . .
C25 C -0.0900(4) 0.2674(2) 0.35827(7) 0.0412(10) Uani 1 1 d . . . . .
H25 H -0.0936 0.3108 0.3497 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0819(3) 0.2726(2) 0.38069(7) 0.0338(9) Uani 1 1 d . . . . .
H26 H -0.0795 0.3196 0.3874 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3081(3) 0.26817(19) 0.42429(6) 0.0281(8) Uani 1 1 d . . . . .
C28 C 0.4198(3) 0.26601(19) 0.41917(6) 0.0274(8) Uani 1 1 d . . . . .
C29 C 0.4977(3) 0.3022(2) 0.43371(7) 0.0310(8) Uani 1 1 d . . . . .
C30 C 0.4708(3) 0.23057(19) 0.40004(6) 0.0280(8) Uani 1 1 d . . . . .
C31 C 0.4186(3) 0.2302(2) 0.37986(7) 0.0397(10) Uani 1 1 d . . . . .
H31 H 0.3449 0.2505 0.3782 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4743(4) 0.2002(3) 0.36229(8) 0.0470(11) Uani 1 1 d . . . . .
H32 H 0.4393 0.1996 0.3484 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5803(4) 0.1713(2) 0.36502(8) 0.0458(11) Uani 1 1 d . . . . .
H33 H 0.6213 0.1511 0.3532 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6260(3) 0.1726(3) 0.38583(8) 0.0459(12) Uani 1 1 d . . . . .
H34 H 0.6988 0.1513 0.3879 0.055 Uiso 1 1 calc R U . . .
C41 C 0.575(2) 0.3479(14) 0.5013(4) 0.064(6) Uani 0.25 1 d . . P A 1
H41A H 0.5935 0.3164 0.5139 0.076 Uiso 0.25 1 calc R U P A 1
H41B H 0.5855 0.3178 0.4881 0.076 Uiso 0.25 1 calc R U P A 1
Cl1 Cl 0.6657(6) 0.4180(4) 0.50061(10) 0.0804(18) Uani 0.25 1 d . . P A 1
C42 C 0.553(5) 0.392(4) 0.4955(10) 0.060(15) Uani 0.1 1 d . U P A 2
H42A H 0.5717 0.4447 0.4977 0.073 Uiso 0.1 1 calc R U P A 2
H42B H 0.5623 0.3802 0.4800 0.073 Uiso 0.1 1 calc R U P A 2
Cl3 Cl 0.6427(13) 0.3353(10) 0.5117(3) 0.068(4) Uani 0.1 1 d . . P A 2
Cl2 Cl 0.4231(5) 0.3760(3) 0.50314(7) 0.0764(12) Uani 0.35 1 d . . P . .


_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
Ni P2 2.1500(10) . ?
Ni P1 2.1688(10) . ?
Ni S2 2.1890(10) . ?
Ni S1 2.1932(10) . ?
P1 C3 1.808(4) . ?
P1 C9 1.821(4) . ?
P1 C1 1.841(4) . ?
P2 C21 1.809(4) . ?
P2 C15 1.814(4) . ?
P2 C2 1.827(4) . ?
S1 C27 1.751(4) . ?
S2 C27 1.754(4) . ?
N1 C29 1.141(5) . ?
N2 C34 1.331(5) . ?
N2 C30 1.348(5) . ?
C1 C2 1.531(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.373(6) . ?
C3 C4 1.398(6) . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.360(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.386(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.389(6) . ?
C15 C16 1.392(5) . ?
C16 C17 1.401(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.397(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.355(5) . ?
C28 C29 1.443(6) . ?
C28 C30 1.472(5) . ?
C30 C31 1.388(6) . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C41 Cl1 1.66(2) . ?
C41 Cl2 1.87(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Cl2 1.63(6) . ?
C42 Cl3 1.79(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni P1 87.02(4) . . ?
P2 Ni S2 94.27(4) . . ?
P1 Ni S2 171.58(4) . . ?
P2 Ni S1 170.40(4) . . ?
P1 Ni S1 100.15(4) . . ?
S2 Ni S1 79.58(4) . . ?
C3 P1 C9 105.05(18) . . ?
C3 P1 C1 107.43(18) . . ?
C9 P1 C1 102.29(18) . . ?
C3 P1 Ni 120.86(13) . . ?
C9 P1 Ni 111.33(14) . . ?
C1 P1 Ni 108.28(12) . . ?
C21 P2 C15 106.64(17) . . ?
C21 P2 C2 107.84(17) . . ?
C15 P2 C2 104.17(18) . . ?
C21 P2 Ni 117.27(12) . . ?
C15 P2 Ni 111.43(13) . . ?
C2 P2 Ni 108.65(13) . . ?
C27 S1 Ni 87.04(13) . . ?
C27 S2 Ni 87.09(13) . . ?
C34 N2 C30 117.1(4) . . ?
C2 C1 P1 106.0(3) . . ?
C2 C1 H1A 110.5 . . ?
P1 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
P1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 P2 106.4(3) . . ?
C1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C8 C3 C4 119.0(4) . . ?
C8 C3 P1 119.6(3) . . ?
C4 C3 P1 121.4(3) . . ?
C5 C4 C3 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.9(5) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 P1 119.8(3) . . ?
C10 C9 P1 120.7(3) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20 C15 C16 119.1(3) . . ?
C20 C15 P2 119.8(3) . . ?
C16 C15 P2 121.1(3) . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P2 118.6(3) . . ?
C22 C21 P2 122.2(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 S1 126.4(3) . . ?
C28 C27 S2 127.3(3) . . ?
S1 C27 S2 106.3(2) . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 C30 126.7(3) . . ?
C29 C28 C30 115.9(3) . . ?
N1 C29 C28 178.1(4) . . ?
N2 C30 C31 121.7(4) . . ?
N2 C30 C28 115.6(3) . . ?
C31 C30 C28 122.6(3) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 117.5(4) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
N2 C34 C33 124.6(4) . . ?
N2 C34 H34 117.7 . . ?
C33 C34 H34 117.7 . . ?
Cl1 C41 Cl2 114.2(15) . . ?
Cl1 C41 H41A 108.7 . . ?
Cl2 C41 H41A 108.7 . . ?
Cl1 C41 H41B 108.7 . . ?
Cl2 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
Cl2 C42 Cl3 107(3) . . ?
Cl2 C42 H42A 110.3 . . ?
Cl3 C42 H42A 110.3 . . ?
Cl2 C42 H42B 110.3 . . ?
Cl3 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?

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
C3 P1 C1 C2 -172.7(2) . . . . ?
C9 P1 C1 C2 77.0(3) . . . . ?
Ni P1 C1 C2 -40.7(3) . . . . ?
P1 C1 C2 P2 51.2(3) . . . . ?
C21 P2 C2 C1 -170.8(2) . . . . ?
C15 P2 C2 C1 76.1(3) . . . . ?
Ni P2 C2 C1 -42.7(3) . . . . ?
C9 P1 C3 C8 -62.3(4) . . . . ?
C1 P1 C3 C8 -170.7(4) . . . . ?
Ni P1 C3 C8 64.5(4) . . . . ?
C9 P1 C3 C4 118.3(4) . . . . ?
C1 P1 C3 C4 9.9(4) . . . . ?
Ni P1 C3 C4 -114.9(4) . . . . ?
C8 C3 C4 C5 -0.7(8) . . . . ?
P1 C3 C4 C5 178.7(4) . . . . ?
C3 C4 C5 C6 -2.4(9) . . . . ?
C4 C5 C6 C7 4.5(10) . . . . ?
C5 C6 C7 C8 -3.5(9) . . . . ?
C4 C3 C8 C7 1.7(8) . . . . ?
P1 C3 C8 C7 -177.7(4) . . . . ?
C6 C7 C8 C3 0.4(9) . . . . ?
C3 P1 C9 C14 139.4(4) . . . . ?
C1 P1 C9 C14 -108.5(4) . . . . ?
Ni P1 C9 C14 7.0(4) . . . . ?
C3 P1 C9 C10 -45.5(4) . . . . ?
C1 P1 C9 C10 66.6(4) . . . . ?
Ni P1 C9 C10 -178.0(3) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
P1 C9 C10 C11 -175.0(4) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
P1 C9 C14 C13 175.3(4) . . . . ?
C12 C13 C14 C9 0.2(8) . . . . ?
C21 P2 C15 C20 108.6(3) . . . . ?
C2 P2 C15 C20 -137.5(3) . . . . ?
Ni P2 C15 C20 -20.5(4) . . . . ?
C21 P2 C15 C16 -70.7(3) . . . . ?
C2 P2 C15 C16 43.2(3) . . . . ?
Ni P2 C15 C16 160.2(3) . . . . ?
C20 C15 C16 C17 1.6(6) . . . . ?
P2 C15 C16 C17 -179.1(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 C18 C19 C20 0.3(8) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
P2 C15 C20 C19 179.7(4) . . . . ?
C18 C19 C20 C15 0.1(7) . . . . ?
C15 P2 C21 C26 172.6(3) . . . . ?
C2 P2 C21 C26 61.2(3) . . . . ?
Ni P2 C21 C26 -61.8(3) . . . . ?
C15 P2 C21 C22 -9.7(4) . . . . ?
C2 P2 C21 C22 -121.1(3) . . . . ?
Ni P2 C21 C22 115.9(3) . . . . ?
C26 C21 C22 C23 -1.5(6) . . . . ?
P2 C21 C22 C23 -179.2(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 1.5(6) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C25 C26 C21 -0.3(7) . . . . ?
C22 C21 C26 C25 1.7(6) . . . . ?
P2 C21 C26 C25 179.5(3) . . . . ?
Ni S1 C27 C28 179.9(3) . . . . ?
Ni S1 C27 S2 -0.29(15) . . . . ?
Ni S2 C27 C28 -179.9(3) . . . . ?
Ni S2 C27 S1 0.29(15) . . . . ?
S1 C27 C28 C29 -0.3(5) . . . . ?
S2 C27 C28 C29 180.0(3) . . . . ?
S1 C27 C28 C30 -179.9(3) . . . . ?
S2 C27 C28 C30 0.4(6) . . . . ?
C34 N2 C30 C31 0.0(6) . . . . ?
C34 N2 C30 C28 -176.6(4) . . . . ?
C27 C28 C30 N2 -147.0(4) . . . . ?
C29 C28 C30 N2 33.4(5) . . . . ?
C27 C28 C30 C31 36.5(6) . . . . ?
C29 C28 C30 C31 -143.1(4) . . . . ?
N2 C30 C31 C32 -0.5(6) . . . . ?
C28 C30 C31 C32 175.8(4) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 C34 1.2(7) . . . . ?
C30 N2 C34 C33 1.2(7) . . . . ?
C32 C33 C34 N2 -1.8(7) . . . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.065

