# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_rah200
_database_code_depnum_ccdc_archive 'CCDC 1042944'
_audit_update_record             
;
2015-01-10 deposited with the CCDC.
2015-06-08 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 H38 Ni P3 S +,C24 H20 B -'
_chemical_formula_sum            'C60 H58 B Ni P3 S'
_chemical_formula_weight         973.55

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.4239(7)
_cell_length_b                   14.8484(7)
_cell_length_c                   16.8232(8)
_cell_angle_alpha                96.983(4)
_cell_angle_beta                 106.192(5)
_cell_angle_gamma                110.902(5)
_cell_volume                     2481.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7075
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      28.57

_exptl_crystal_description       lath
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.569
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractomer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            25830
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         28.629
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10547
_reflns_number_gt                8298
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014 and local programs'
_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)+(0.0257P)²+1.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10547
_refine_ls_number_parameters     779
_refine_ls_number_restraints     1168
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      0.991
_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 0.49639(2) 0.72374(2) 0.18105(2) 0.02005(7) Uani 1 1 d . . . . .
P1 P 0.36441(5) 0.61272(3) 0.22803(3) 0.02042(11) Uani 1 1 d D . . . .
P2 P 0.65533(5) 0.70933(4) 0.27375(3) 0.02131(12) Uani 1 1 d . . . . .
P3 P 0.65219(5) 0.85923(4) 0.17609(3) 0.03005(14) Uani 1 1 d . . . . .
C1 C 0.2277(9) 0.5050(7) 0.1453(6) 0.020(2) Uani 0.501(3) 1 d D U P A 1
C2 C 0.1133(4) 0.4503(3) 0.1628(3) 0.0276(10) Uani 0.501(3) 1 d D U P A 1
H2 H 0.1037 0.4722 0.2151 0.033 Uiso 0.501(3) 1 calc R U P A 1
C3 C 0.0142(4) 0.3643(3) 0.1042(3) 0.0371(12) Uani 0.501(3) 1 d D U P A 1
H3 H -0.0619 0.3270 0.1172 0.044 Uiso 0.501(3) 1 calc R U P A 1
C4 C 0.0252(11) 0.3329(8) 0.0278(7) 0.031(2) Uani 0.501(3) 1 d D U P A 1
H4 H -0.0437 0.2744 -0.0123 0.037 Uiso 0.501(3) 1 calc R U P A 1
C5 C 0.1360(4) 0.3858(3) 0.0090(3) 0.0314(11) Uani 0.501(3) 1 d D U P A 1
H5 H 0.1431 0.3640 -0.0442 0.038 Uiso 0.501(3) 1 calc R U P A 1
C6 C 0.2366(4) 0.4702(3) 0.0672(2) 0.0263(10) Uani 0.501(3) 1 d D U P A 1
H6 H 0.3133 0.5054 0.0539 0.032 Uiso 0.501(3) 1 calc R U P A 1
C1' C 0.2277(9) 0.5024(7) 0.1566(6) 0.018(2) Uani 0.499(3) 1 d D U P A 2
C2' C 0.1135(4) 0.5121(3) 0.1111(3) 0.0259(10) Uani 0.499(3) 1 d D U P A 2
H2' H 0.1022 0.5714 0.1265 0.031 Uiso 0.499(3) 1 calc R U P A 2
C3' C 0.0157(4) 0.4355(3) 0.0433(3) 0.0333(11) Uani 0.499(3) 1 d D U P A 2
H3' H -0.0627 0.4421 0.0120 0.040 Uiso 0.499(3) 1 calc R U P A 2
C4' C 0.0319(10) 0.3493(8) 0.0211(7) 0.034(2) Uani 0.499(3) 1 d D U P A 2
H4' H -0.0339 0.2975 -0.0267 0.040 Uiso 0.499(3) 1 calc R U P A 2
C5' C 0.1441(4) 0.3382(3) 0.0684(3) 0.0325(11) Uani 0.499(3) 1 d D U P A 2
H5' H 0.1525 0.2773 0.0550 0.039 Uiso 0.499(3) 1 calc R U P A 2
C6' C 0.2444(4) 0.4155(3) 0.1354(3) 0.0257(10) Uani 0.499(3) 1 d D U P A 2
H6' H 0.3233 0.4091 0.1663 0.031 Uiso 0.499(3) 1 calc R U P A 2
C7 C 0.29348(18) 0.67342(13) 0.29002(12) 0.0214(4) Uani 1 1 d . . . . .
C8 C 0.2456(2) 0.74127(15) 0.26046(15) 0.0313(5) Uani 1 1 d . . . . .
H8 H 0.2455 0.7533 0.2063 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1979(2) 0.79165(16) 0.30920(17) 0.0402(6) Uani 1 1 d . . . . .
H9 H 0.1651 0.8377 0.2881 0.048 Uiso 1 1 calc R U . . .
C10 C 0.1980(2) 0.77537(16) 0.38774(16) 0.0382(6) Uani 1 1 d . . . . .
H10 H 0.1669 0.8109 0.4215 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2434(2) 0.70735(18) 0.41729(14) 0.0376(6) Uani 1 1 d . . . . .
H11 H 0.2416 0.6948 0.4711 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2916(2) 0.65705(16) 0.36938(13) 0.0296(5) Uani 1 1 d . . . . .
H12 H 0.3238 0.6108 0.3908 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4648(2) 0.56622(14) 0.30302(14) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.4186 0.5397 0.3423 0.033 Uiso 1 1 calc R U . . .
H13B H 0.4779 0.5119 0.2715 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6000(2) 0.65239(14) 0.35375(13) 0.0251(4) Uani 1 1 d . . . . .
H14A H 0.6643 0.6277 0.3855 0.030 Uiso 1 1 calc R U . . .
H14B H 0.5904 0.7006 0.3948 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7108(12) 0.6179(7) 0.2303(5) 0.0188(19) Uani 0.508(8) 1 d D U P B 1
C16 C 0.6234(5) 0.5471(4) 0.1544(3) 0.0259(12) Uani 0.508(8) 1 d D U P B 1
H16 H 0.5377 0.5458 0.1275 0.031 Uiso 0.508(8) 1 calc R U P B 1
C17 C 0.6626(5) 0.4785(4) 0.1186(3) 0.0360(15) Uani 0.508(8) 1 d D U P B 1
H17 H 0.6026 0.4292 0.0676 0.043 Uiso 0.508(8) 1 calc R U P B 1
C18 C 0.7877(6) 0.4817(5) 0.1564(4) 0.0421(14) Uani 0.508(8) 1 d D U P B 1
H18 H 0.8145 0.4353 0.1310 0.050 Uiso 0.508(8) 1 calc R U P B 1
C19 C 0.8743(12) 0.5519(8) 0.2308(6) 0.043(2) Uani 0.508(8) 1 d D U P B 1
H19 H 0.9600 0.5529 0.2570 0.051 Uiso 0.508(8) 1 calc R U P B 1
C20 C 0.8379(12) 0.6209(12) 0.2678(8) 0.029(2) Uani 0.508(8) 1 d D U P B 1
H20 H 0.8991 0.6702 0.3185 0.035 Uiso 0.508(8) 1 calc R U P B 1
C15' C 0.7128(12) 0.6357(8) 0.2143(5) 0.019(2) Uani 0.492(8) 1 d D U P B 2
C16' C 0.6452(5) 0.5854(4) 0.1293(3) 0.0275(13) Uani 0.492(8) 1 d D U P B 2
H16' H 0.5641 0.5895 0.0994 0.033 Uiso 0.492(8) 1 calc R U P B 2
C17' C 0.6938(5) 0.5294(4) 0.0872(3) 0.0384(17) Uani 0.492(8) 1 d D U P B 2
H17' H 0.6447 0.4939 0.0292 0.046 Uiso 0.492(8) 1 calc R U P B 2
C18' C 0.8121(5) 0.5246(5) 0.1283(4) 0.0388(15) Uani 0.492(8) 1 d D U P B 2
H18' H 0.8467 0.4879 0.0985 0.047 Uiso 0.492(8) 1 calc R U P B 2
C19' C 0.8817(11) 0.5739(8) 0.2141(6) 0.043(3) Uani 0.492(8) 1 d D U P B 2
H19' H 0.9645 0.5716 0.2431 0.052 Uiso 0.492(8) 1 calc R U P B 2
C20' C 0.8289(14) 0.6263(13) 0.2566(9) 0.042(3) Uani 0.492(8) 1 d D U P B 2
H20' H 0.8733 0.6564 0.3160 0.050 Uiso 0.492(8) 1 calc R U P B 2
C21 C 0.80091(19) 0.82751(14) 0.31882(12) 0.0254(4) Uani 1 1 d . . . . .
H21A H 0.7861 0.8733 0.3589 0.030 Uiso 1 1 calc R U . . .
H21B H 0.8812 0.8176 0.3495 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8167(2) 0.86834(16) 0.24173(13) 0.0325(5) Uani 1 1 d . . . . .
H22A H 0.8488 0.8293 0.2080 0.039 Uiso 1 1 calc R U . . .
H22B H 0.8825 0.9386 0.2607 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6519(7) 0.8804(5) 0.0711(4) 0.0174(13) Uani 0.514(9) 1 d D U P C 1
C24 C 0.6505(7) 0.7995(4) 0.0187(3) 0.0254(13) Uani 0.514(9) 1 d D U P C 1
H24 H 0.6516 0.7430 0.0395 0.030 Uiso 0.514(9) 1 calc R U P C 1
C25 C 0.6474(7) 0.8022(3) -0.0644(3) 0.0306(15) Uani 0.514(9) 1 d D U P C 1
H25 H 0.6462 0.7472 -0.1005 0.037 Uiso 0.514(9) 1 calc R U P C 1
C26 C 0.6462(7) 0.8838(3) -0.0940(3) 0.0308(15) Uani 0.514(9) 1 d D U P C 1
H26 H 0.6453 0.8855 -0.1504 0.037 Uiso 0.514(9) 1 calc R U P C 1
C27 C 0.6462(8) 0.9630(5) -0.0430(4) 0.0333(15) Uani 0.514(9) 1 d D U P C 1
H27 H 0.6445 1.0190 -0.0644 0.040 Uiso 0.514(9) 1 calc R U P C 1
C28 C 0.6486(9) 0.9618(5) 0.0399(4) 0.0235(14) Uani 0.514(9) 1 d D U P C 1
H28 H 0.6480 1.0167 0.0750 0.028 Uiso 0.514(9) 1 calc R U P C 1
C23' C 0.6793(8) 0.8577(6) 0.0733(5) 0.0183(14) Uani 0.486(9) 1 d D U P C 2
C24' C 0.7016(7) 0.7834(4) 0.0311(3) 0.0237(13) Uani 0.486(9) 1 d D U P C 2
H24' H 0.7059 0.7297 0.0555 0.028 Uiso 0.486(9) 1 calc R U P C 2
C25' C 0.7177(7) 0.7876(4) -0.0472(3) 0.0304(16) Uani 0.486(9) 1 d D U P C 2
H25' H 0.7341 0.7370 -0.0762 0.036 Uiso 0.486(9) 1 calc R U P C 2
C26' C 0.7101(7) 0.8645(4) -0.0829(3) 0.0303(15) Uani 0.486(9) 1 d D U P C 2
H26' H 0.7229 0.8672 -0.1361 0.036 Uiso 0.486(9) 1 calc R U P C 2
C27' C 0.6842(8) 0.9376(5) -0.0428(4) 0.0319(16) Uani 0.486(9) 1 d D U P C 2
H27' H 0.6758 0.9893 -0.0689 0.038 Uiso 0.486(9) 1 calc R U P C 2
C28' C 0.6701(9) 0.9351(6) 0.0374(5) 0.0249(15) Uani 0.486(9) 1 d D U P C 2
H28' H 0.6545 0.9860 0.0667 0.030 Uiso 0.486(9) 1 calc R U P C 2
C29 C 0.6433(2) 0.97111(15) 0.22428(12) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.7540(3) 1.06276(17) 0.24969(14) 0.0418(6) Uani 1 1 d . . . . .
H30 H 0.8335 1.0666 0.2401 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7481(3) 1.14753(18) 0.28864(15) 0.0517(8) Uani 1 1 d . . . . .
H31 H 0.8231 1.2096 0.3054 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6337(3) 1.14204(19) 0.30317(16) 0.0534(8) Uani 1 1 d . . . . .
H32 H 0.6302 1.2005 0.3304 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5234(3) 1.05225(19) 0.27856(16) 0.0486(7) Uani 1 1 d . . . . .
H33 H 0.4444 1.0492 0.2886 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5285(2) 0.96672(17) 0.23920(13) 0.0371(6) Uani 1 1 d . . . . .
H34 H 0.4529 0.9050 0.2224 0.044 Uiso 1 1 calc R U . . .
S S 0.32740(5) 0.70218(4) 0.07131(3) 0.02892(13) Uani 1 1 d D . . . .
C35 C 0.3217(6) 0.8115(4) 0.0277(4) 0.0334(15) Uani 0.510(7) 1 d D U P D 1
H35A H 0.2566 0.8321 0.0442 0.040 Uiso 0.510(7) 1 calc R U P D 1
H35B H 0.4107 0.8678 0.0536 0.040 Uiso 0.510(7) 1 calc R U P D 1
C36 C 0.2827(7) 0.7889(3) -0.0686(3) 0.051(2) Uani 0.510(7) 1 d D U P D 1
H36A H 0.2811 0.8481 -0.0882 0.076 Uiso 0.510(7) 1 calc R U P D 1
H36B H 0.3478 0.7698 -0.0853 0.076 Uiso 0.510(7) 1 calc R U P D 1
H36C H 0.1938 0.7341 -0.0947 0.076 Uiso 0.510(7) 1 calc R U P D 1
C35' C 0.3523(6) 0.7916(4) 0.0086(3) 0.0285(14) Uani 0.490(7) 1 d D U P D 2
H35C H 0.2780 0.8133 -0.0020 0.034 Uiso 0.490(7) 1 calc R U P D 2
H35D H 0.4363 0.8507 0.0412 0.034 Uiso 0.490(7) 1 calc R U P D 2
C36' C 0.3593(5) 0.7516(4) -0.0757(3) 0.0327(15) Uani 0.490(7) 1 d D U P D 2
H36D H 0.3730 0.8033 -0.1075 0.049 Uiso 0.490(7) 1 calc R U P D 2
H36E H 0.4340 0.7314 -0.0657 0.049 Uiso 0.490(7) 1 calc R U P D 2
H36F H 0.2756 0.6940 -0.1089 0.049 Uiso 0.490(7) 1 calc R U P D 2
B B 0.7607(2) 0.78609(16) 0.63319(14) 0.0219(5) Uani 1 1 d . . . . .
C37 C 0.84107(19) 0.72057(14) 0.60849(13) 0.0266(5) Uani 1 1 d . . . . .
C38 C 0.8558(2) 0.64828(16) 0.65199(16) 0.0395(6) Uani 1 1 d . . . . .
H38 H 0.8157 0.6362 0.6943 0.047 Uiso 1 1 calc R U . . .
C39 C 0.9271(3) 0.59347(17) 0.6354(2) 0.0554(8) Uani 1 1 d . . . . .
H39 H 0.9370 0.5467 0.6676 0.066 Uiso 1 1 calc R U . . .
C40 C 0.9834(3) 0.6066(2) 0.5729(2) 0.0592(9) Uani 1 1 d . . . . .
H40 H 1.0327 0.5699 0.5619 0.071 Uiso 1 1 calc R U . . .
C41 C 0.9667(2) 0.6734(2) 0.52717(17) 0.0507(7) Uani 1 1 d . . . . .
H41 H 1.0025 0.6818 0.4826 0.061 Uiso 1 1 calc R U . . .
C42 C 0.8979(2) 0.72964(16) 0.54471(14) 0.0333(5) Uani 1 1 d . . . . .
H42 H 0.8893 0.7762 0.5119 0.040 Uiso 1 1 calc R U . . .
C43 C 0.8464(2) 0.86472(14) 0.72850(12) 0.0243(4) Uani 1 1 d . . . . .
C44 C 0.9315(2) 0.84759(17) 0.79644(13) 0.0349(5) Uani 1 1 d . . . . .
H44 H 0.9439 0.7877 0.7878 0.042 Uiso 1 1 calc R U . . .
C45 C 0.9991(2) 0.91424(19) 0.87620(14) 0.0473(7) Uani 1 1 d . . . . .
H45 H 1.0552 0.8989 0.9208 0.057 Uiso 1 1 calc R U . . .
C46 C 0.9849(3) 1.00216(18) 0.89084(14) 0.0497(7) Uani 1 1 d . . . . .
H46 H 1.0326 1.0486 0.9449 0.060 Uiso 1 1 calc R U . . .
C47 C 0.9010(3) 1.02217(16) 0.82636(14) 0.0416(6) Uani 1 1 d . . . . .
H47 H 0.8890 1.0822 0.8361 0.050 Uiso 1 1 calc R U . . .
C48 C 0.8332(2) 0.95458(15) 0.74659(12) 0.0284(5) Uani 1 1 d . . . . .
H48 H 0.7759 0.9700 0.7028 0.034 Uiso 1 1 calc R U . . .
C49 C 0.73808(19) 0.85492(13) 0.56604(11) 0.0207(4) Uani 1 1 d . . . . .
C50 C 0.8493(2) 0.93060(14) 0.55936(12) 0.0240(4) Uani 1 1 d . . . . .
H50 H 0.9363 0.9371 0.5909 0.029 Uiso 1 1 calc R U . . .
C51 C 0.8374(2) 0.99592(15) 0.50873(12) 0.0284(5) Uani 1 1 d . . . . .
H51 H 0.9153 1.0457 0.5060 0.034 Uiso 1 1 calc R U . . .
C52 C 0.7127(2) 0.98898(15) 0.46216(13) 0.0309(5) Uani 1 1 d . . . . .
H52 H 0.7041 1.0336 0.4272 0.037 Uiso 1 1 calc R U . . .
C53 C 0.6008(2) 0.91638(15) 0.46716(13) 0.0317(5) Uani 1 1 d . . . . .
H53 H 0.5144 0.9109 0.4356 0.038 Uiso 1 1 calc R U . . .
C54 C 0.6142(2) 0.85112(14) 0.51836(12) 0.0246(4) Uani 1 1 d . . . . .
H54 H 0.5356 0.8019 0.5210 0.030 Uiso 1 1 calc R U . . .
C55 C 0.61645(19) 0.70669(13) 0.63318(12) 0.0216(4) Uani 1 1 d . . . . .
C56 C 0.5267(2) 0.62922(15) 0.56143(12) 0.0282(5) Uani 1 1 d . . . . .
H56 H 0.5531 0.6204 0.5133 0.034 Uiso 1 1 calc R U . . .
C57 C 0.4012(2) 0.56470(16) 0.55727(14) 0.0338(5) Uani 1 1 d . . . . .
H57 H 0.3436 0.5140 0.5067 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3600(2) 0.57376(15) 0.62600(15) 0.0332(5) Uani 1 1 d . . . . .
H58 H 0.2735 0.5307 0.6231 0.040 Uiso 1 1 calc R U . . .
C59 C 0.4464(2) 0.64623(16) 0.69885(15) 0.0371(6) Uani 1 1 d . . . . .
H59 H 0.4209 0.6523 0.7477 0.045 Uiso 1 1 calc R U . . .
C60 C 0.5715(2) 0.71090(15) 0.70158(14) 0.0310(5) Uani 1 1 d . . . . .
H60 H 0.6290 0.7604 0.7529 0.037 Uiso 1 1 calc R U . . .


_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 P1 2.1962(6) . ?
Ni P2 2.1339(6) . ?
Ni P3 2.1888(6) . ?
Ni S 2.1600(6) . ?
P1 C1 1.844(7) . ?
P1 C1' 1.793(8) . ?
P1 C7 1.8223(19) . ?
P1 C13 1.831(2) . ?
P2 C14 1.815(2) . ?
P2 C15 1.847(11) . ?
P2 C15' 1.800(11) . ?
P2 C21 1.8196(19) . ?
P3 C22 1.842(2) . ?
P3 C23 1.831(7) . ?
P3 C23' 1.839(7) . ?
P3 C29 1.807(2) . ?
C1 C2 1.404(10) . ?
C1 C6 1.397(10) . ?
C2 H2 0.950 . ?
C2 C3 1.387(5) . ?
C3 H3 0.950 . ?
C3 C4 1.367(10) . ?
C4 H4 0.950 . ?
C4 C5 1.375(11) . ?
C5 H5 0.950 . ?
C5 C6 1.377(5) . ?
C6 H6 0.950 . ?
C1' C2' 1.383(10) . ?
C1' C6' 1.389(10) . ?
C2' H2' 0.950 . ?
C2' C3' 1.382(5) . ?
C3' H3' 0.950 . ?
C3' C4' 1.379(10) . ?
C4' H4' 0.950 . ?
C4' C5' 1.384(10) . ?
C5' H5' 0.950 . ?
C5' C6' 1.389(5) . ?
C6' H6' 0.950 . ?
C7 C8 1.387(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.950 . ?
C8 C9 1.385(3) . ?
C9 H9 0.950 . ?
C9 C10 1.372(3) . ?
C10 H10 0.950 . ?
C10 C11 1.374(3) . ?
C11 H11 0.950 . ?
C11 C12 1.380(3) . ?
C12 H12 0.950 . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.530(3) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.395(8) . ?
C15 C20 1.394(9) . ?
C16 H16 0.950 . ?
C16 C17 1.388(6) . ?
C17 H17 0.950 . ?
C17 C18 1.374(6) . ?
C18 H18 0.950 . ?
C18 C19 1.374(9) . ?
C19 H19 0.950 . ?
C19 C20 1.379(10) . ?
C20 H20 0.950 . ?
C15' C16' 1.383(8) . ?
C15' C20' 1.383(10) . ?
C16' H16' 0.950 . ?
C16' C17' 1.382(6) . ?
C17' H17' 0.950 . ?
C17' C18' 1.367(6) . ?
C18' H18' 0.950 . ?
C18' C19' 1.392(8) . ?
C19' H19' 0.950 . ?
C19' C20' 1.387(10) . ?
C20' H20' 0.950 . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.525(3) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C23 C24 1.393(6) . ?
C23 C28 1.383(7) . ?
C24 H24 0.950 . ?
C24 C25 1.394(6) . ?
C25 H25 0.950 . ?
C25 C26 1.369(6) . ?
C26 H26 0.950 . ?
C26 C27 1.368(6) . ?
C27 H27 0.950 . ?
C27 C28 1.390(7) . ?
C28 H28 0.950 . ?
C23' C24' 1.377(7) . ?
C23' C28' 1.384(7) . ?
C24' H24' 0.950 . ?
C24' C25' 1.385(6) . ?
C25' H25' 0.950 . ?
C25' C26' 1.372(7) . ?
C26' H26' 0.950 . ?
C26' C27' 1.372(7) . ?
C27' H27' 0.950 . ?
C27' C28' 1.407(8) . ?
C28' H28' 0.950 . ?
C29 C30 1.401(3) . ?
C29 C34 1.384(3) . ?
C30 H30 0.950 . ?
C30 C31 1.379(4) . ?
C31 H31 0.950 . ?
C31 C32 1.372(4) . ?
C32 H32 0.950 . ?
C32 C33 1.383(4) . ?
C33 H33 0.950 . ?
C33 C34 1.387(3) . ?
C34 H34 0.950 . ?
S C35 1.875(5) . ?
S C35' 1.788(5) . ?
C35 H35A 0.990 . ?
C35 H35B 0.990 . ?
C35 C36 1.515(6) . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
C35' H35C 0.990 . ?
C35' H35D 0.990 . ?
C35' C36' 1.504(6) . ?
C36' H36D 0.980 . ?
C36' H36E 0.980 . ?
C36' H36F 0.980 . ?
B C37 1.648(3) . ?
B C43 1.657(3) . ?
B C49 1.641(3) . ?
B C55 1.649(3) . ?
C37 C38 1.403(3) . ?
C37 C42 1.397(3) . ?
C38 H38 0.950 . ?
C38 C39 1.396(3) . ?
C39 H39 0.950 . ?
C39 C40 1.377(4) . ?
C40 H40 0.950 . ?
C40 C41 1.359(4) . ?
C41 H41 0.950 . ?
C41 C42 1.393(3) . ?
C42 H42 0.950 . ?
C43 C44 1.394(3) . ?
C43 C48 1.402(3) . ?
C44 H44 0.950 . ?
C44 C45 1.389(3) . ?
C45 H45 0.950 . ?
C45 C46 1.373(4) . ?
C46 H46 0.950 . ?
C46 C47 1.373(4) . ?
C47 H47 0.950 . ?
C47 C48 1.395(3) . ?
C48 H48 0.950 . ?
C49 C50 1.408(3) . ?
C49 C54 1.396(3) . ?
C50 H50 0.950 . ?
C50 C51 1.384(3) . ?
C51 H51 0.950 . ?
C51 C52 1.381(3) . ?
C52 H52 0.950 . ?
C52 C53 1.379(3) . ?
C53 H53 0.950 . ?
C53 C54 1.393(3) . ?
C54 H54 0.950 . ?
C55 C56 1.401(3) . ?
C55 C60 1.388(3) . ?
C56 H56 0.950 . ?
C56 C57 1.388(3) . ?
C57 H57 0.950 . ?
C57 C58 1.374(3) . ?
C58 H58 0.950 . ?
C58 C59 1.372(3) . ?
C59 H59 0.950 . ?
C59 C60 1.393(3) . ?
C60 H60 0.950 . ?

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
P1 Ni P2 85.24(2) . . ?
P1 Ni P3 162.10(2) . . ?
P1 Ni S 90.22(2) . . ?
P2 Ni P3 85.23(2) . . ?
P2 Ni S 165.83(2) . . ?
P3 Ni S 102.43(2) . . ?
Ni P1 C1 115.5(4) . . ?
Ni P1 C1' 121.6(4) . . ?
Ni P1 C7 109.08(6) . . ?
Ni P1 C13 108.95(7) . . ?
C1 P1 C7 109.0(3) . . ?
C1 P1 C13 108.1(4) . . ?
C1' P1 C7 106.2(3) . . ?
C1' P1 C13 104.2(4) . . ?
C7 P1 C13 105.71(10) . . ?
Ni P2 C14 111.52(7) . . ?
Ni P2 C15 113.4(3) . . ?
Ni P2 C15' 105.5(3) . . ?
Ni P2 C21 111.09(7) . . ?
C14 P2 C15 99.8(3) . . ?
C14 P2 C15' 112.1(3) . . ?
C14 P2 C21 113.49(9) . . ?
C15 P2 C21 107.1(4) . . ?
C15' P2 C21 102.5(4) . . ?
Ni P3 C22 109.06(7) . . ?
Ni P3 C23 118.1(2) . . ?
Ni P3 C23' 115.5(2) . . ?
Ni P3 C29 112.70(7) . . ?
C22 P3 C23 111.0(2) . . ?
C22 P3 C23' 98.3(3) . . ?
C22 P3 C29 104.06(10) . . ?
C23 P3 C29 100.8(2) . . ?
C23' P3 C29 115.4(2) . . ?
P1 C1 C2 119.5(6) . . ?
P1 C1 C6 122.7(6) . . ?
C2 C1 C6 117.6(6) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
H2 C2 C3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
H3 C3 C4 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(8) . . ?
H4 C4 C5 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
H5 C5 C6 119.9 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
P1 C1' C2' 117.3(7) . . ?
P1 C1' C6' 121.0(6) . . ?
C2' C1' C6' 120.5(6) . . ?
C1' C2' H2' 120.0 . . ?
C1' C2' C3' 119.9(5) . . ?
H2' C2' C3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C2' C3' C4' 120.1(6) . . ?
H3' C3' C4' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C3' C4' C5' 120.0(8) . . ?
H4' C4' C5' 120.0 . . ?
C4' C5' H5' 119.8 . . ?
C4' C5' C6' 120.5(5) . . ?
H5' C5' C6' 119.8 . . ?
C1' C6' C5' 118.9(5) . . ?
C1' C6' H6' 120.5 . . ?
C5' C6' H6' 120.5 . . ?
P1 C7 C8 120.24(15) . . ?
P1 C7 C12 121.39(15) . . ?
C8 C7 C12 118.30(18) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
H8 C8 C9 119.7 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
H9 C9 C10 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(2) . . ?
H10 C10 C11 120.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
H11 C11 C12 119.8 . . ?
C7 C12 C11 120.6(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13A 110.0 . . ?
P1 C13 H13B 110.0 . . ?
P1 C13 C14 108.33(14) . . ?
H13A C13 H13B 108.4 . . ?
H13A C13 C14 110.0 . . ?
H13B C13 C14 110.0 . . ?
P2 C14 C13 104.72(14) . . ?
P2 C14 H14A 110.8 . . ?
P2 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
P2 C15 C16 117.7(7) . . ?
P2 C15 C20 122.5(7) . . ?
C16 C15 C20 119.6(8) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(6) . . ?
H16 C16 C17 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
H17 C17 C18 119.8 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
H18 C18 C19 119.9 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(9) . . ?
H19 C19 C20 119.6 . . ?
C15 C20 C19 119.6(10) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
P2 C15' C16' 123.6(8) . . ?
P2 C15' C20' 118.3(7) . . ?
C16' C15' C20' 118.1(9) . . ?
C15' C16' H16' 119.5 . . ?
C15' C16' C17' 121.0(6) . . ?
H16' C16' C17' 119.5 . . ?
C16' C17' H17' 119.7 . . ?
C16' C17' C18' 120.5(4) . . ?
H17' C17' C18' 119.7 . . ?
C17' C18' H18' 120.2 . . ?
C17' C18' C19' 119.7(6) . . ?
H18' C18' C19' 120.2 . . ?
C18' C19' H19' 120.4 . . ?
C18' C19' C20' 119.2(9) . . ?
H19' C19' C20' 120.4 . . ?
C15' C20' C19' 121.4(10) . . ?
C15' C20' H20' 119.3 . . ?
C19' C20' H20' 119.3 . . ?
P2 C21 H21A 110.9 . . ?
P2 C21 H21B 110.9 . . ?
P2 C21 C22 104.43(13) . . ?
H21A C21 H21B 108.9 . . ?
H21A C21 C22 110.9 . . ?
H21B C21 C22 110.9 . . ?
P3 C22 C21 107.89(14) . . ?
P3 C22 H22A 110.1 . . ?
P3 C22 H22B 110.1 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
P3 C23 C24 111.8(5) . . ?
P3 C23 C28 128.4(4) . . ?
C24 C23 C28 119.8(6) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(5) . . ?
H24 C24 C25 120.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
H25 C25 C26 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(4) . . ?
H26 C26 C27 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(5) . . ?
H27 C27 C28 119.8 . . ?
C23 C28 C27 119.8(5) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
P3 C23' C24' 123.8(5) . . ?
P3 C23' C28' 115.6(5) . . ?
C24' C23' C28' 120.6(6) . . ?
C23' C24' H24' 120.3 . . ?
C23' C24' C25' 119.5(5) . . ?
H24' C24' C25' 120.3 . . ?
C24' C25' H25' 119.8 . . ?
C24' C25' C26' 120.4(5) . . ?
H25' C25' C26' 119.8 . . ?
C25' C26' H26' 119.6 . . ?
C25' C26' C27' 120.9(5) . . ?
H26' C26' C27' 119.6 . . ?
C26' C27' H27' 120.4 . . ?
C26' C27' C28' 119.2(5) . . ?
H27' C27' C28' 120.4 . . ?
C23' C28' C27' 119.4(5) . . ?
C23' C28' H28' 120.3 . . ?
C27' C28' H28' 120.3 . . ?
P3 C29 C30 120.5(2) . . ?
P3 C29 C34 120.32(16) . . ?
C30 C29 C34 119.1(2) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(3) . . ?
H30 C30 C31 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
H31 C31 C32 120.1 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
H32 C32 C33 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
H33 C33 C34 120.1 . . ?
C29 C34 C33 120.2(2) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
Ni S C35 119.24(18) . . ?
Ni S C35' 117.1(2) . . ?
S C35 H35A 109.1 . . ?
S C35 H35B 109.1 . . ?
S C35 C36 112.6(4) . . ?
H35A C35 H35B 107.8 . . ?
H35A C35 C36 109.1 . . ?
H35B C35 C36 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S C35' H35C 109.0 . . ?
S C35' H35D 109.0 . . ?
S C35' C36' 112.8(4) . . ?
H35C C35' H35D 107.8 . . ?
H35C C35' C36' 109.0 . . ?
H35D C35' C36' 109.0 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C37 B C43 111.36(16) . . ?
C37 B C49 111.91(16) . . ?
C37 B C55 107.18(16) . . ?
C43 B C49 105.69(15) . . ?
C43 B C55 109.78(16) . . ?
C49 B C55 110.97(16) . . ?
B C37 C38 120.40(19) . . ?
B C37 C42 125.06(19) . . ?
C38 C37 C42 114.5(2) . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.5(3) . . ?
H38 C38 C39 118.8 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
H39 C39 C40 119.7 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.5(3) . . ?
H40 C40 C41 120.8 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
H41 C41 C42 119.5 . . ?
C37 C42 C41 122.8(2) . . ?
C37 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
B C43 C44 124.60(19) . . ?
B C43 C48 120.41(18) . . ?
C44 C43 C48 114.96(18) . . ?
C43 C44 H44 118.5 . . ?
C43 C44 C45 122.9(2) . . ?
H44 C44 C45 118.5 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(2) . . ?
H45 C45 C46 119.9 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(2) . . ?
H46 C46 C47 120.4 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(2) . . ?
H47 C47 C48 119.9 . . ?
C43 C48 C47 122.5(2) . . ?
C43 C48 H48 118.7 . . ?
C47 C48 H48 118.7 . . ?
B C49 C50 119.79(17) . . ?
B C49 C54 124.96(17) . . ?
C50 C49 C54 115.00(18) . . ?
C49 C50 H50 118.6 . . ?
C49 C50 C51 122.7(2) . . ?
H50 C50 C51 118.6 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(2) . . ?
H51 C51 C52 119.9 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 119.0(2) . . ?
H52 C52 C53 120.5 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(2) . . ?
H53 C53 C54 119.9 . . ?
C49 C54 C53 122.80(19) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
B C55 C56 121.59(17) . . ?
B C55 C60 124.21(17) . . ?
C56 C55 C60 114.19(18) . . ?
C55 C56 H56 118.4 . . ?
C55 C56 C57 123.19(19) . . ?
H56 C56 C57 118.4 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.31(19) . . ?
H57 C57 C58 119.8 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.6(2) . . ?
H58 C58 C59 120.7 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(2) . . ?
H59 C59 C60 119.8 . . ?
C55 C60 C59 123.37(19) . . ?
C55 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?

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
Ni P1 C1 C2 -157.2(7) . . . . ?
Ni P1 C1 C6 27.7(10) . . . . ?
C7 P1 C1 C2 -34.0(10) . . . . ?
C7 P1 C1 C6 150.9(8) . . . . ?
C13 P1 C1 C2 80.5(8) . . . . ?
C13 P1 C1 C6 -94.6(9) . . . . ?
P1 C1 C2 C3 -174.7(5) . . . . ?
C6 C1 C2 C3 0.6(13) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
C4 C5 C6 C1 -1.2(10) . . . . ?
P1 C1 C6 C5 175.8(6) . . . . ?
C2 C1 C6 C5 0.6(13) . . . . ?
Ni P1 C1' C2' -77.6(8) . . . . ?
Ni P1 C1' C6' 90.3(9) . . . . ?
C7 P1 C1' C2' 47.8(8) . . . . ?
C7 P1 C1' C6' -144.4(7) . . . . ?
C13 P1 C1' C2' 159.1(7) . . . . ?
C13 P1 C1' C6' -33.0(9) . . . . ?
P1 C1' C2' C3' 167.1(5) . . . . ?
C6' C1' C2' C3' -0.8(12) . . . . ?
C1' C2' C3' C4' 0.1(10) . . . . ?
C2' C3' C4' C5' 2.1(12) . . . . ?
C3' C4' C5' C6' -3.6(13) . . . . ?
P1 C1' C6' C5' -168.1(6) . . . . ?
C2' C1' C6' C5' -0.6(12) . . . . ?
C4' C5' C6' C1' 2.9(10) . . . . ?
Ni P1 C7 C8 43.81(17) . . . . ?
Ni P1 C7 C12 -133.06(15) . . . . ?
C1 P1 C7 C8 -83.2(5) . . . . ?
C1 P1 C7 C12 100.0(5) . . . . ?
C1' P1 C7 C8 -88.8(4) . . . . ?
C1' P1 C7 C12 94.3(4) . . . . ?
C13 P1 C7 C8 160.82(16) . . . . ?
C13 P1 C7 C12 -16.05(18) . . . . ?
P1 C7 C8 C9 -176.60(17) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C7 -0.8(3) . . . . ?
P1 C7 C12 C11 176.83(16) . . . . ?
C8 C7 C12 C11 -0.1(3) . . . . ?
Ni P1 C13 C14 35.90(15) . . . . ?
C1 P1 C13 C14 162.2(4) . . . . ?
C1' P1 C13 C14 167.0(4) . . . . ?
C7 P1 C13 C14 -81.20(15) . . . . ?
P1 C13 C14 P2 -47.86(16) . . . . ?
Ni P2 C14 C13 43.49(14) . . . . ?
C15 P2 C14 C13 -76.5(3) . . . . ?
C15' P2 C14 C13 -74.6(4) . . . . ?
C21 P2 C14 C13 169.86(13) . . . . ?
Ni P2 C15 C16 -19.7(8) . . . . ?
Ni P2 C15 C20 156.7(10) . . . . ?
C14 P2 C15 C16 99.0(7) . . . . ?
C14 P2 C15 C20 -84.6(11) . . . . ?
C21 P2 C15 C16 -142.6(6) . . . . ?
C21 P2 C15 C20 33.8(11) . . . . ?
P2 C15 C16 C17 178.5(5) . . . . ?
C20 C15 C16 C17 2.0(13) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C17 C18 C19 C20 -1.1(15) . . . . ?
C18 C19 C20 C15 2(2) . . . . ?
P2 C15 C20 C19 -178.3(10) . . . . ?
C16 C15 C20 C19 -2.0(19) . . . . ?
Ni P2 C15' C16' -11.3(9) . . . . ?
Ni P2 C15' C20' 170.7(11) . . . . ?
C14 P2 C15' C16' 110.3(7) . . . . ?
C14 P2 C15' C20' -67.7(12) . . . . ?
C21 P2 C15' C16' -127.7(8) . . . . ?
C21 P2 C15' C20' 54.3(12) . . . . ?
P2 C15' C16' C17' -179.5(6) . . . . ?
C20' C15' C16' C17' -1.5(15) . . . . ?
C15' C16' C17' C18' -1.8(10) . . . . ?
C16' C17' C18' C19' 2.2(10) . . . . ?
C17' C18' C19' C20' 0.6(16) . . . . ?
P2 C15' C20' C19' -177.5(12) . . . . ?
C16' C15' C20' C19' 4(2) . . . . ?
C18' C19' C20' C15' -4(2) . . . . ?
Ni P2 C21 C22 -45.34(15) . . . . ?
C14 P2 C21 C22 -171.94(14) . . . . ?
C15 P2 C21 C22 78.9(3) . . . . ?
C15' P2 C21 C22 66.9(3) . . . . ?
P2 C21 C22 P3 48.62(16) . . . . ?
Ni P3 C22 C21 -35.64(15) . . . . ?
C23 P3 C22 C21 -167.5(3) . . . . ?
C23' P3 C22 C21 -156.3(3) . . . . ?
C29 P3 C22 C21 84.86(15) . . . . ?
Ni P3 C23 C24 -53.3(5) . . . . ?
Ni P3 C23 C28 124.4(6) . . . . ?
C22 P3 C23 C24 73.7(5) . . . . ?
C22 P3 C23 C28 -108.6(7) . . . . ?
C29 P3 C23 C24 -176.5(4) . . . . ?
C29 P3 C23 C28 1.2(7) . . . . ?
P3 C23 C24 C25 178.7(4) . . . . ?
C28 C23 C24 C25 0.8(9) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C27 -0.9(8) . . . . ?
C25 C26 C27 C28 0.6(10) . . . . ?
P3 C23 C28 C27 -178.6(6) . . . . ?
C24 C23 C28 C27 -1.1(11) . . . . ?
C26 C27 C28 C23 0.4(11) . . . . ?
Ni P3 C23' C24' -52.2(6) . . . . ?
Ni P3 C23' C28' 125.0(5) . . . . ?
C22 P3 C23' C24' 63.6(6) . . . . ?
C22 P3 C23' C28' -119.2(6) . . . . ?
C29 P3 C23' C24' 173.5(5) . . . . ?
C29 P3 C23' C28' -9.3(7) . . . . ?
P3 C23' C24' C25' 178.4(5) . . . . ?
C28' C23' C24' C25' 1.4(10) . . . . ?
C23' C24' C25' C26' -0.7(8) . . . . ?
C24' C25' C26' C27' -1.1(8) . . . . ?
C25' C26' C27' C28' 2.3(9) . . . . ?
P3 C23' C28' C27' -177.5(6) . . . . ?
C24' C23' C28' C27' -0.2(11) . . . . ?
C26' C27' C28' C23' -1.6(11) . . . . ?
Ni P3 C29 C30 161.16(15) . . . . ?
Ni P3 C29 C34 -16.64(19) . . . . ?
C22 P3 C29 C30 43.15(19) . . . . ?
C22 P3 C29 C34 -134.65(17) . . . . ?
C23 P3 C29 C30 -72.0(3) . . . . ?
C23 P3 C29 C34 110.2(3) . . . . ?
C23' P3 C29 C30 -63.3(3) . . . . ?
C23' P3 C29 C34 118.9(3) . . . . ?
P3 C29 C30 C31 -178.17(17) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
P3 C29 C34 C33 178.04(17) . . . . ?
C30 C29 C34 C33 0.2(3) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
Ni S C35 C36 133.7(4) . . . . ?
Ni S C35' C36' 106.8(4) . . . . ?
C43 B C37 C38 69.7(2) . . . . ?
C43 B C37 C42 -111.0(2) . . . . ?
C49 B C37 C38 -172.28(17) . . . . ?
C49 B C37 C42 7.1(3) . . . . ?
C55 B C37 C38 -50.4(2) . . . . ?
C55 B C37 C42 128.93(19) . . . . ?
B C37 C38 C39 -177.6(2) . . . . ?
C42 C37 C38 C39 2.9(3) . . . . ?
C37 C38 C39 C40 -1.9(4) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C40 C41 C42 1.9(4) . . . . ?
C40 C41 C42 C37 -0.8(3) . . . . ?
B C37 C42 C41 179.01(19) . . . . ?
C38 C37 C42 C41 -1.6(3) . . . . ?
C37 B C43 C44 -31.4(3) . . . . ?
C37 B C43 C48 150.72(18) . . . . ?
C49 B C43 C44 -153.08(19) . . . . ?
C49 B C43 C48 29.0(2) . . . . ?
C55 B C43 C44 87.2(2) . . . . ?
C55 B C43 C48 -90.8(2) . . . . ?
B C43 C44 C45 -178.3(2) . . . . ?
C48 C43 C44 C45 -0.2(3) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C44 C45 C46 C47 1.5(4) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C43 0.2(3) . . . . ?
B C43 C48 C47 178.61(19) . . . . ?
C44 C43 C48 C47 0.5(3) . . . . ?
C37 B C49 C50 -63.2(2) . . . . ?
C37 B C49 C54 122.86(19) . . . . ?
C43 B C49 C50 58.2(2) . . . . ?
C43 B C49 C54 -115.76(19) . . . . ?
C55 B C49 C50 177.17(16) . . . . ?
C55 B C49 C54 3.2(3) . . . . ?
B C49 C50 C51 -175.19(17) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
C49 C50 C51 C52 0.2(3) . . . . ?
C50 C51 C52 C53 0.2(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C53 C54 C49 -0.3(3) . . . . ?
B C49 C54 C53 174.89(18) . . . . ?
C50 C49 C54 C53 0.7(3) . . . . ?
C37 B C55 C56 -56.1(2) . . . . ?
C37 B C55 C60 125.3(2) . . . . ?
C43 B C55 C56 -177.18(18) . . . . ?
C43 B C55 C60 4.2(3) . . . . ?
C49 B C55 C56 66.4(2) . . . . ?
C49 B C55 C60 -112.2(2) . . . . ?
B C55 C56 C57 -176.0(2) . . . . ?
C60 C55 C56 C57 2.7(3) . . . . ?
C55 C56 C57 C58 -1.1(3) . . . . ?
C56 C57 C58 C59 -1.4(3) . . . . ?
C57 C58 C59 C60 2.0(3) . . . . ?
B C55 C60 C59 176.6(2) . . . . ?
C56 C55 C60 C59 -2.1(3) . . . . ?
C58 C59 C60 C55 -0.2(4) . . . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.055

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and methanol'
####################################################################### 
# 
# 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_rah213
_database_code_depnum_ccdc_archive 'CCDC 1042945'
_audit_update_record             
;
2015-01-10 deposited with the CCDC.
2015-06-08 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         'C38 H42 Ni P3 S +,C24 H20 B -,0.5 C H2 Cl2'
_chemical_formula_sum            'C62.5 H63 B Cl Ni P3 S'
_chemical_formula_weight         1044.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5663(6)
_cell_length_b                   13.8894(6)
_cell_length_c                   17.6784(8)
_cell_angle_alpha                72.371(4)
_cell_angle_beta                 75.534(4)
_cell_angle_gamma                67.285(4)
_cell_volume                     2681.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6673
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.50

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1098
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            27976
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.987
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10556
_reflns_number_gt                7732
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0538P)²+2.1060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10556
_refine_ls_number_parameters     653
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.026
_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 0.23758(3) 0.25542(3) 0.80976(2) 0.02353(11) Uani 1 1 d . . . . .
P1 P 0.41903(7) 0.25013(6) 0.76188(4) 0.02376(17) Uani 1 1 d . . . . .
P2 P 0.19327(7) 0.37824(6) 0.70405(4) 0.02325(17) Uani 1 1 d . . . . .
P3 P 0.06658(7) 0.24354(7) 0.81863(5) 0.03079(19) Uani 1 1 d . . . . .
C1 C 0.4921(3) 0.1269(2) 0.72721(17) 0.0317(7) Uani 1 1 d . . . . .
C2 C 0.4958(3) 0.0293(2) 0.78138(19) 0.0362(8) Uani 1 1 d . . . . .
H2 H 0.4647 0.0279 0.8364 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5440(4) -0.0649(3) 0.7558(2) 0.0510(10) Uani 1 1 d . . . . .
H3 H 0.5494 -0.1312 0.7937 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5844(5) -0.0640(3) 0.6762(2) 0.0746(15) Uani 1 1 d . . . . .
H4 H 0.6154 -0.1289 0.6584 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5796(5) 0.0319(3) 0.6223(2) 0.0837(18) Uani 1 1 d . . . . .
H5 H 0.6072 0.0329 0.5670 0.100 Uiso 1 1 calc R U . . .
C6 C 0.5355(4) 0.1267(3) 0.6470(2) 0.0573(12) Uani 1 1 d . . . . .
H6 H 0.5349 0.1920 0.6091 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5128(3) 0.2587(3) 0.82076(17) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.6083(3) 0.1717(3) 0.8469(2) 0.0428(8) Uani 1 1 d . . . . .
H8 H 0.6285 0.1057 0.8323 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6739(3) 0.1823(4) 0.8949(2) 0.0589(11) Uani 1 1 d . . . . .
H9 H 0.7379 0.1226 0.9141 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6471(4) 0.2777(4) 0.9146(3) 0.0645(12) Uani 1 1 d . . . . .
H10 H 0.6931 0.2842 0.9468 0.077 Uiso 1 1 calc R U . . .
C11 C 0.5539(4) 0.3642(4) 0.8878(2) 0.0553(10) Uani 1 1 d . . . . .
H11 H 0.5362 0.4307 0.9010 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4858(3) 0.3551(3) 0.84197(19) 0.0385(8) Uani 1 1 d . . . . .
H12 H 0.4203 0.4148 0.8248 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4188(3) 0.3601(2) 0.67184(17) 0.0275(7) Uani 1 1 d . . . . .
H13A H 0.4081 0.4262 0.6877 0.033 Uiso 1 1 calc R U . . .
H13B H 0.4945 0.3410 0.6361 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3203(3) 0.3797(2) 0.62762(16) 0.0259(6) Uani 1 1 d . . . . .
H14A H 0.3407 0.3227 0.5986 0.031 Uiso 1 1 calc R U . . .
H14B H 0.3048 0.4499 0.5884 0.031 Uiso 1 1 calc R U . . .
C15 C 0.1313(2) 0.5083(2) 0.72865(17) 0.0257(6) Uani 1 1 d . . . . .
C16 C 0.1080(3) 0.6024(3) 0.6695(2) 0.0430(9) Uani 1 1 d . . . . .
H16 H 0.1298 0.5997 0.6146 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0533(4) 0.7000(3) 0.6901(3) 0.0595(11) Uani 1 1 d . . . . .
H17 H 0.0367 0.7643 0.6493 0.071 Uiso 1 1 calc R U . . .
C18 C 0.0226(3) 0.7050(3) 0.7695(2) 0.0518(10) Uani 1 1 d . . . . .
H18 H -0.0151 0.7725 0.7834 0.062 Uiso 1 1 calc R U . . .
C19 C 0.0464(3) 0.6131(3) 0.8282(2) 0.0498(10) Uani 1 1 d . . . . .
H19 H 0.0259 0.6167 0.8830 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1001(3) 0.5152(3) 0.8084(2) 0.0404(8) Uani 1 1 d . . . . .
H20 H 0.1159 0.4515 0.8498 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0771(3) 0.3667(2) 0.66633(17) 0.0303(7) Uani 1 1 d . . . . .
H21A H 0.0421 0.4333 0.6271 0.036 Uiso 1 1 calc R U . . .
H21B H 0.1078 0.3058 0.6399 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0128(3) 0.3481(3) 0.73981(18) 0.0348(7) Uani 1 1 d . . . . .
H22A H -0.0694 0.3245 0.7265 0.042 Uiso 1 1 calc R U . . .
H22B H -0.0560 0.4152 0.7585 0.042 Uiso 1 1 calc R U . . .
C23 C 0.0885(3) 0.1201(3) 0.79321(18) 0.0399(8) Uani 1 1 d . . . . .
C24 C -0.0073(4) 0.0981(3) 0.7852(2) 0.0565(11) Uani 1 1 d . . . . .
H24 H -0.0841 0.1466 0.7954 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0100(6) 0.0056(5) 0.7624(3) 0.0808(17) Uani 1 1 d . . . . .
H25 H -0.0551 -0.0102 0.7581 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1203(6) -0.0626(4) 0.7462(2) 0.0825(19) Uani 1 1 d . . . . .
H26 H 0.1313 -0.1249 0.7291 0.099 Uiso 1 1 calc R U . . .
C27 C 0.2171(5) -0.0432(3) 0.7540(2) 0.0667(13) Uani 1 1 d . . . . .
H27 H 0.2935 -0.0920 0.7432 0.080 Uiso 1 1 calc R U . . .
C28 C 0.2000(4) 0.0489(3) 0.77792(19) 0.0463(9) Uani 1 1 d . . . . .
H28 H 0.2653 0.0631 0.7838 0.056 Uiso 1 1 calc R U . . .
C29 C -0.0343(3) 0.2494(3) 0.91178(18) 0.0357(8) Uani 1 1 d . . . . .
C30 C -0.0932(3) 0.3469(3) 0.9327(2) 0.0482(9) Uani 1 1 d . . . . .
H30 H -0.0869 0.4109 0.8955 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1615(4) 0.3524(4) 1.0074(2) 0.0573(11) Uani 1 1 d . . . . .
H31 H -0.2013 0.4197 1.0214 0.069 Uiso 1 1 calc R U . . .
C32 C -0.1712(3) 0.2604(4) 1.0606(2) 0.0576(11) Uani 1 1 d . . . . .
H32 H -0.2172 0.2637 1.1120 0.069 Uiso 1 1 calc R U . . .
C33 C -0.1149(3) 0.1639(4) 1.0402(2) 0.0589(11) Uani 1 1 d . . . . .
H33 H -0.1232 0.1004 1.0771 0.071 Uiso 1 1 calc R U . . .
C34 C -0.0455(3) 0.1578(3) 0.9661(2) 0.0479(9) Uani 1 1 d . . . . .
H34 H -0.0057 0.0900 0.9528 0.058 Uiso 1 1 calc R U . . .
S S 0.26385(8) 0.12743(6) 0.92322(4) 0.0346(2) Uani 1 1 d . . . . .
C35 C 0.2642(3) 0.1834(3) 1.00602(18) 0.0374(8) Uani 1 1 d . . . . .
C36 C 0.3880(3) 0.1462(3) 1.0238(2) 0.0512(10) Uani 1 1 d . . . . .
H36A H 0.3874 0.1726 1.0694 0.077 Uiso 1 1 calc R U . . .
H36B H 0.4369 0.1744 0.9765 0.077 Uiso 1 1 calc R U . . .
H36C H 0.4194 0.0676 1.0368 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2149(3) 0.3056(3) 0.9855(2) 0.0472(9) Uani 1 1 d . . . . .
H37A H 0.2148 0.3324 1.0308 0.071 Uiso 1 1 calc R U . . .
H37B H 0.1348 0.3292 0.9745 0.071 Uiso 1 1 calc R U . . .
H37C H 0.2633 0.3338 0.9378 0.071 Uiso 1 1 calc R U . . .
C38 C 0.1888(3) 0.1395(3) 1.0803(2) 0.0509(10) Uani 1 1 d . . . . .
H38A H 0.1967 0.1586 1.1271 0.076 Uiso 1 1 calc R U . . .
H38B H 0.2142 0.0612 1.0895 0.076 Uiso 1 1 calc R U . . .
H38C H 0.1069 0.1705 1.0720 0.076 Uiso 1 1 calc R U . . .
B B 0.3670(3) 0.3530(2) 0.37852(19) 0.0251(7) Uani 1 1 d . . . . .
C39 C 0.3832(3) 0.3542(2) 0.28238(17) 0.0265(6) Uani 1 1 d . . . . .
C40 C 0.2884(3) 0.3785(4) 0.2448(2) 0.0559(11) Uani 1 1 d . . . . .
H40 H 0.2130 0.3934 0.2761 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2970(4) 0.3823(4) 0.1643(2) 0.0590(11) Uani 1 1 d . . . . .
H41 H 0.2289 0.3976 0.1424 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4027(3) 0.3642(3) 0.11638(19) 0.0418(8) Uani 1 1 d . . . . .
H42 H 0.4097 0.3668 0.0611 0.050 Uiso 1 1 calc R U . . .
C43 C 0.4972(3) 0.3423(3) 0.1500(2) 0.0526(10) Uani 1 1 d . . . . .
H43 H 0.5717 0.3299 0.1175 0.063 Uiso 1 1 calc R U . . .
C44 C 0.4881(3) 0.3374(3) 0.23114(19) 0.0446(9) Uani 1 1 d . . . . .
H44 H 0.5571 0.3218 0.2521 0.054 Uiso 1 1 calc R U . . .
C45 C 0.4937(3) 0.3208(2) 0.40637(16) 0.0243(6) Uani 1 1 d . . . . .
C46 C 0.5816(3) 0.2219(2) 0.39930(18) 0.0312(7) Uani 1 1 d . . . . .
H46 H 0.5674 0.1764 0.3752 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6873(3) 0.1882(2) 0.42569(18) 0.0344(7) Uani 1 1 d . . . . .
H47 H 0.7439 0.1211 0.4191 0.041 Uiso 1 1 calc R U . . .
C48 C 0.7117(3) 0.2514(2) 0.46174(18) 0.0329(7) Uani 1 1 d . . . . .
H48 H 0.7844 0.2281 0.4802 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6283(3) 0.3488(2) 0.47025(17) 0.0295(7) Uani 1 1 d . . . . .
H49 H 0.6432 0.3934 0.4949 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5225(3) 0.3819(2) 0.44273(17) 0.0273(7) Uani 1 1 d . . . . .
H50 H 0.4668 0.4496 0.4490 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3012(3) 0.2673(2) 0.43747(17) 0.0291(7) Uani 1 1 d . . . . .
C52 C 0.3478(3) 0.1894(2) 0.50235(18) 0.0381(8) Uani 1 1 d . . . . .
H52 H 0.4222 0.1825 0.5114 0.046 Uiso 1 1 calc R U . . .
C53 C 0.2906(4) 0.1205(3) 0.5552(2) 0.0519(10) Uani 1 1 d . . . . .
H53 H 0.3260 0.0692 0.5991 0.062 Uiso 1 1 calc R U . . .
C54 C 0.1846(4) 0.1263(3) 0.5441(2) 0.0514(10) Uani 1 1 d . . . . .
H54 H 0.1459 0.0793 0.5798 0.062 Uiso 1 1 calc R U . . .
C55 C 0.1351(3) 0.2010(3) 0.4808(2) 0.0503(10) Uani 1 1 d . . . . .
H55 H 0.0616 0.2060 0.4717 0.060 Uiso 1 1 calc R U . . .
C57 C 0.2850(2) 0.4750(2) 0.38814(16) 0.0231(6) Uani 1 1 d . . . . .
C56 C 0.1925(3) 0.2701(3) 0.4293(2) 0.0456(9) Uani 1 1 d . . . . .
H56 H 0.1554 0.3220 0.3862 0.055 Uiso 1 1 calc R U . . .
C58 C 0.1860(3) 0.4997(2) 0.44545(16) 0.0260(6) Uani 1 1 d . . . . .
H58 H 0.1633 0.4424 0.4819 0.031 Uiso 1 1 calc R U . . .
C59 C 0.1189(3) 0.6040(2) 0.45173(17) 0.0292(7) Uani 1 1 d . . . . .
H59 H 0.0511 0.6170 0.4910 0.035 Uiso 1 1 calc R U . . .
C60 C 0.1509(3) 0.6885(2) 0.40105(18) 0.0290(7) Uani 1 1 d . . . . .
H60 H 0.1058 0.7600 0.4052 0.035 Uiso 1 1 calc R U . . .
C61 C 0.2494(3) 0.6682(2) 0.34398(18) 0.0302(7) Uani 1 1 d . . . . .
H61 H 0.2731 0.7258 0.3091 0.036 Uiso 1 1 calc R U . . .
C62 C 0.3136(3) 0.5637(2) 0.33768(17) 0.0268(6) Uani 1 1 d . . . . .
H62 H 0.3801 0.5517 0.2973 0.032 Uiso 1 1 calc R U . . .
C63 C 0.8425(8) 0.0111(7) 0.6109(5) 0.074(3) Uani 0.5 1 d D U P . .
H63A H 0.8051 0.0872 0.6140 0.089 Uiso 0.349(5) 1 calc R U P A 1
H63B H 0.7967 -0.0016 0.5790 0.089 Uiso 0.349(5) 1 calc R U P A 1
H63C H 0.7863 0.0682 0.5769 0.089 Uiso 0.151(5) 1 calc R U P A 2
H63D H 0.8307 -0.0565 0.6139 0.089 Uiso 0.151(5) 1 calc R U P A 2
Cl1 Cl 0.9668(3) 0.0017(2) 0.5576(2) 0.0995(9) Uani 0.5 1 d D U P A .
Cl2 Cl 0.8209(4) -0.0565(5) 0.6982(3) 0.100(2) Uani 0.349(5) 1 d D U P A 1
Cl2' Cl 0.7957(7) 0.0314(12) 0.6954(5) 0.080(4) Uani 0.151(5) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P1 2.2056(9) . ?
Ni P2 2.1372(8) . ?
Ni P3 2.1816(9) . ?
Ni S 2.2384(8) . ?
P1 C1 1.814(3) . ?
P1 C7 1.812(3) . ?
P1 C13 1.842(3) . ?
P2 C14 1.818(3) . ?
P2 C15 1.811(3) . ?
P2 C21 1.825(3) . ?
P3 C22 1.843(3) . ?
P3 C23 1.804(3) . ?
P3 C29 1.812(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.386(4) . ?
C2 H2 0.950 . ?
C2 C3 1.376(4) . ?
C3 H3 0.950 . ?
C3 C4 1.370(5) . ?
C4 H4 0.950 . ?
C4 C5 1.372(6) . ?
C5 H5 0.950 . ?
C5 C6 1.376(5) . ?
C6 H6 0.950 . ?
C7 C8 1.390(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.950 . ?
C8 C9 1.392(5) . ?
C9 H9 0.950 . ?
C9 C10 1.365(6) . ?
C10 H10 0.950 . ?
C10 C11 1.373(6) . ?
C11 H11 0.950 . ?
C11 C12 1.376(5) . ?
C12 H12 0.950 . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.384(4) . ?
C15 C20 1.388(4) . ?
C16 H16 0.950 . ?
C16 C17 1.378(5) . ?
C17 H17 0.950 . ?
C17 C18 1.375(5) . ?
C18 H18 0.950 . ?
C18 C19 1.361(5) . ?
C19 H19 0.950 . ?
C19 C20 1.375(5) . ?
C20 H20 0.950 . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.523(4) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C23 C24 1.399(5) . ?
C23 C28 1.385(5) . ?
C24 H24 0.950 . ?
C24 C25 1.383(6) . ?
C25 H25 0.950 . ?
C25 C26 1.362(8) . ?
C26 H26 0.950 . ?
C26 C27 1.390(7) . ?
C27 H27 0.950 . ?
C27 C28 1.390(5) . ?
C28 H28 0.950 . ?
C29 C30 1.382(5) . ?
C29 C34 1.376(5) . ?
C30 H30 0.950 . ?
C30 C31 1.391(5) . ?
C31 H31 0.950 . ?
C31 C32 1.366(6) . ?
C32 H32 0.950 . ?
C32 C33 1.365(6) . ?
C33 H33 0.950 . ?
C33 C34 1.387(5) . ?
C34 H34 0.950 . ?
S C35 1.855(3) . ?
C35 C36 1.520(5) . ?
C35 C37 1.525(5) . ?
C35 C38 1.528(5) . ?
C36 H36A 0.980 . ?
C36 H36B 0.980 . ?
C36 H36C 0.980 . ?
C37 H37A 0.980 . ?
C37 H37B 0.980 . ?
C37 H37C 0.980 . ?
C38 H38A 0.980 . ?
C38 H38B 0.980 . ?
C38 H38C 0.980 . ?
B C39 1.656(4) . ?
B C45 1.639(4) . ?
B C51 1.662(4) . ?
B C57 1.644(4) . ?
C39 C40 1.387(5) . ?
C39 C44 1.381(4) . ?
C40 H40 0.950 . ?
C40 C41 1.387(5) . ?
C41 H41 0.950 . ?
C41 C42 1.361(5) . ?
C42 H42 0.950 . ?
C42 C43 1.349(5) . ?
C43 H43 0.950 . ?
C43 C44 1.394(5) . ?
C44 H44 0.950 . ?
C45 C46 1.409(4) . ?
C45 C50 1.396(4) . ?
C46 H46 0.950 . ?
C46 C47 1.378(4) . ?
C47 H47 0.950 . ?
C47 C48 1.383(4) . ?
C48 H48 0.950 . ?
C48 C49 1.379(4) . ?
C49 H49 0.950 . ?
C49 C50 1.390(4) . ?
C50 H50 0.950 . ?
C51 C52 1.387(4) . ?
C51 C56 1.393(5) . ?
C52 H52 0.950 . ?
C52 C53 1.400(5) . ?
C53 H53 0.950 . ?
C53 C54 1.363(6) . ?
C54 H54 0.950 . ?
C54 C55 1.365(5) . ?
C55 H55 0.950 . ?
C55 C56 1.395(5) . ?
C57 C58 1.394(4) . ?
C57 C62 1.399(4) . ?
C56 H56 0.950 . ?
C58 H58 0.950 . ?
C58 C59 1.390(4) . ?
C59 H59 0.950 . ?
C59 C60 1.374(4) . ?
C60 H60 0.950 . ?
C60 C61 1.382(4) . ?
C61 H61 0.950 . ?
C61 C62 1.385(4) . ?
C62 H62 0.950 . ?
C63 H63A 0.990 . ?
C63 H63B 0.990 . ?
C63 H63C 0.990 . ?
C63 H63D 0.990 . ?
C63 Cl1 1.590(8) . ?
C63 Cl2 1.564(8) . ?
C63 Cl2' 1.531(10) . ?

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
P1 Ni P2 85.59(3) . . ?
P1 Ni P3 160.01(3) . . ?
P1 Ni S 100.57(3) . . ?
P2 Ni P3 85.10(3) . . ?
P2 Ni S 173.78(4) . . ?
P3 Ni S 88.78(3) . . ?
Ni P1 C1 106.18(11) . . ?
Ni P1 C7 122.70(10) . . ?
Ni P1 C13 108.84(10) . . ?
C1 P1 C7 107.70(15) . . ?
C1 P1 C13 106.01(14) . . ?
C7 P1 C13 104.38(14) . . ?
Ni P2 C14 111.93(9) . . ?
Ni P2 C15 109.73(10) . . ?
Ni P2 C21 110.70(10) . . ?
C14 P2 C15 107.42(13) . . ?
C14 P2 C21 112.21(14) . . ?
C15 P2 C21 104.51(14) . . ?
Ni P3 C22 110.25(11) . . ?
Ni P3 C23 108.05(13) . . ?
Ni P3 C29 119.88(10) . . ?
C22 P3 C23 103.58(15) . . ?
C22 P3 C29 106.23(15) . . ?
C23 P3 C29 107.65(15) . . ?
P1 C1 C2 119.2(2) . . ?
P1 C1 C6 122.2(2) . . ?
C2 C1 C6 118.4(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(3) . . ?
H2 C2 C3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
H3 C3 C4 119.7 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
H4 C4 C5 120.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
H5 C5 C6 119.4 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
P1 C7 C8 122.2(3) . . ?
P1 C7 C12 118.4(2) . . ?
C8 C7 C12 119.4(3) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(4) . . ?
H8 C8 C9 120.4 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(4) . . ?
H9 C9 C10 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(4) . . ?
H10 C10 C11 119.9 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
H11 C11 C12 119.8 . . ?
C7 C12 C11 120.1(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
P1 C13 H13A 109.8 . . ?
P1 C13 H13B 109.8 . . ?
P1 C13 C14 109.47(19) . . ?
H13A C13 H13B 108.2 . . ?
H13A C13 C14 109.8 . . ?
H13B C13 C14 109.8 . . ?
P2 C14 C13 106.10(18) . . ?
P2 C14 H14A 110.5 . . ?
P2 C14 H14B 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
P2 C15 C16 121.5(2) . . ?
P2 C15 C20 120.0(2) . . ?
C16 C15 C20 118.4(3) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
H16 C16 C17 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
H17 C17 C18 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
H18 C18 C19 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
H19 C19 C20 119.9 . . ?
C15 C20 C19 120.8(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
P2 C21 H21A 110.6 . . ?
P2 C21 H21B 110.6 . . ?
P2 C21 C22 105.5(2) . . ?
H21A C21 H21B 108.8 . . ?
H21A C21 C22 110.6 . . ?
H21B C21 C22 110.6 . . ?
P3 C22 C21 107.5(2) . . ?
P3 C22 H22A 110.2 . . ?
P3 C22 H22B 110.2 . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
P3 C23 C24 120.0(3) . . ?
P3 C23 C28 120.5(3) . . ?
C24 C23 C28 119.5(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(5) . . ?
H24 C24 C25 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
H25 C25 C26 120.1 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(4) . . ?
H26 C26 C27 119.3 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
H27 C27 C28 120.6 . . ?
C23 C28 C27 120.4(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
P3 C29 C30 119.5(3) . . ?
P3 C29 C34 121.5(3) . . ?
C30 C29 C34 118.7(3) . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(4) . . ?
H30 C30 C31 119.6 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
H31 C31 C32 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
H32 C32 C33 119.9 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
H33 C33 C34 119.8 . . ?
C29 C34 C33 120.2(4) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
Ni S C35 110.57(11) . . ?
S C35 C36 109.6(2) . . ?
S C35 C37 111.6(2) . . ?
S C35 C38 107.5(3) . . ?
C36 C35 C37 109.8(3) . . ?
C36 C35 C38 108.9(3) . . ?
C37 C35 C38 109.4(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 B C45 110.8(2) . . ?
C39 B C51 112.2(2) . . ?
C39 B C57 106.4(2) . . ?
C45 B C51 108.5(2) . . ?
C45 B C57 110.0(2) . . ?
C51 B C57 108.9(2) . . ?
B C39 C40 121.7(3) . . ?
B C39 C44 124.8(3) . . ?
C40 C39 C44 113.5(3) . . ?
C39 C40 H40 118.0 . . ?
C39 C40 C41 123.9(3) . . ?
H40 C40 C41 118.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(4) . . ?
H41 C41 C42 119.9 . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.9(3) . . ?
H42 C42 C43 121.1 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(3) . . ?
H43 C43 C44 119.2 . . ?
C39 C44 C43 122.8(3) . . ?
C39 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
B C45 C46 120.6(3) . . ?
B C45 C50 125.0(2) . . ?
C46 C45 C50 114.3(3) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123.1(3) . . ?
H46 C46 C47 118.5 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(3) . . ?
H47 C47 C48 119.7 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.6(3) . . ?
H48 C48 C49 120.7 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(3) . . ?
H49 C49 C50 120.0 . . ?
C45 C50 C49 123.4(3) . . ?
C45 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
B C51 C52 122.4(3) . . ?
B C51 C56 123.7(3) . . ?
C52 C51 C56 113.8(3) . . ?
C51 C52 H52 118.4 . . ?
C51 C52 C53 123.1(4) . . ?
H52 C52 C53 118.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(4) . . ?
H53 C53 C54 119.7 . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C55 118.7(3) . . ?
H54 C54 C55 120.7 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
H55 C55 C56 120.0 . . ?
B C57 C58 124.8(2) . . ?
B C57 C62 120.3(2) . . ?
C58 C57 C62 114.9(2) . . ?
C51 C56 C55 123.8(3) . . ?
C51 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C57 C58 H58 118.4 . . ?
C57 C58 C59 123.1(3) . . ?
H58 C58 C59 118.4 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.9(3) . . ?
H59 C59 C60 120.1 . . ?
C59 C60 H60 120.4 . . ?
C59 C60 C61 119.2(3) . . ?
H60 C60 C61 120.4 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 119.9(3) . . ?
H61 C61 C62 120.0 . . ?
C57 C62 C61 123.0(3) . . ?
C57 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
H63A C63 H63B 106.3 . . ?
H63A C63 Cl1 106.0 . . ?
H63A C63 Cl2 106.0 . . ?
H63B C63 Cl1 106.0 . . ?
H63B C63 Cl2 106.0 . . ?
H63C C63 H63D 105.7 . . ?
H63C C63 Cl1 104.6 . . ?
H63C C63 Cl2' 104.6 . . ?
H63D C63 Cl1 104.6 . . ?
H63D C63 Cl2' 104.6 . . ?
Cl1 C63 Cl2 125.2(7) . . ?
Cl1 C63 Cl2' 130.5(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
Ni P1 C1 C2 -58.3(3) . . . . ?
Ni P1 C1 C6 115.8(3) . . . . ?
C7 P1 C1 C2 74.8(3) . . . . ?
C7 P1 C1 C6 -111.1(3) . . . . ?
C13 P1 C1 C2 -173.9(3) . . . . ?
C13 P1 C1 C6 0.2(4) . . . . ?
P1 C1 C2 C3 175.9(3) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
C2 C3 C4 C5 2.0(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
P1 C1 C6 C5 -173.4(4) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
Ni P1 C7 C8 110.4(3) . . . . ?
Ni P1 C7 C12 -67.9(3) . . . . ?
C1 P1 C7 C8 -13.1(3) . . . . ?
C1 P1 C7 C12 168.6(2) . . . . ?
C13 P1 C7 C8 -125.5(3) . . . . ?
C13 P1 C7 C12 56.2(3) . . . . ?
P1 C7 C8 C9 -177.3(3) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C7 -1.5(6) . . . . ?
P1 C7 C12 C11 178.9(3) . . . . ?
C8 C7 C12 C11 0.6(5) . . . . ?
Ni P1 C13 C14 -33.2(2) . . . . ?
C1 P1 C13 C14 80.6(2) . . . . ?
C7 P1 C13 C14 -165.8(2) . . . . ?
P1 C13 C14 P2 44.6(2) . . . . ?
Ni P2 C14 C13 -40.4(2) . . . . ?
C15 P2 C14 C13 80.1(2) . . . . ?
C21 P2 C14 C13 -165.54(18) . . . . ?
Ni P2 C15 C16 172.2(2) . . . . ?
Ni P2 C15 C20 -11.5(3) . . . . ?
C14 P2 C15 C16 50.3(3) . . . . ?
C14 P2 C15 C20 -133.4(3) . . . . ?
C21 P2 C15 C16 -69.1(3) . . . . ?
C21 P2 C15 C20 107.3(3) . . . . ?
P2 C15 C16 C17 175.4(3) . . . . ?
C20 C15 C16 C17 -1.0(5) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 0.4(6) . . . . ?
P2 C15 C20 C19 -176.0(3) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
Ni P2 C21 C22 45.1(2) . . . . ?
C14 P2 C21 C22 170.9(2) . . . . ?
C15 P2 C21 C22 -73.0(2) . . . . ?
P2 C21 C22 P3 -46.8(2) . . . . ?
Ni P3 C22 C21 33.2(2) . . . . ?
C23 P3 C22 C21 -82.2(2) . . . . ?
C29 P3 C22 C21 164.6(2) . . . . ?
Ni P3 C23 C24 -172.8(2) . . . . ?
Ni P3 C23 C28 4.3(3) . . . . ?
C22 P3 C23 C24 -55.8(3) . . . . ?
C22 P3 C23 C28 121.2(3) . . . . ?
C29 P3 C23 C24 56.4(3) . . . . ?
C29 P3 C23 C28 -126.5(3) . . . . ?
P3 C23 C24 C25 177.3(3) . . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
P3 C23 C28 C27 -176.4(2) . . . . ?
C24 C23 C28 C27 0.7(5) . . . . ?
C26 C27 C28 C23 -0.3(5) . . . . ?
Ni P3 C29 C30 75.4(3) . . . . ?
Ni P3 C29 C34 -98.3(3) . . . . ?
C22 P3 C29 C30 -50.3(3) . . . . ?
C22 P3 C29 C34 136.1(3) . . . . ?
C23 P3 C29 C30 -160.7(3) . . . . ?
C23 P3 C29 C34 25.6(3) . . . . ?
P3 C29 C30 C31 -173.2(3) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
P3 C29 C34 C33 173.8(3) . . . . ?
C30 C29 C34 C33 0.0(5) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
Ni S C35 C36 -106.4(2) . . . . ?
Ni S C35 C37 15.4(3) . . . . ?
Ni S C35 C38 135.4(2) . . . . ?
C45 B C39 C40 179.5(3) . . . . ?
C45 B C39 C44 -3.9(4) . . . . ?
C51 B C39 C40 58.1(4) . . . . ?
C51 B C39 C44 -125.3(3) . . . . ?
C57 B C39 C40 -60.9(4) . . . . ?
C57 B C39 C44 115.7(3) . . . . ?
B C39 C40 C41 179.0(4) . . . . ?
C44 C39 C40 C41 2.0(6) . . . . ?
C39 C40 C41 C42 -1.6(7) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
B C39 C44 C43 -178.1(3) . . . . ?
C40 C39 C44 C43 -1.3(5) . . . . ?
C42 C43 C44 C39 0.1(6) . . . . ?
C39 B C45 C46 -59.1(3) . . . . ?
C39 B C45 C50 125.1(3) . . . . ?
C51 B C45 C46 64.4(3) . . . . ?
C51 B C45 C50 -111.3(3) . . . . ?
C57 B C45 C46 -176.5(2) . . . . ?
C57 B C45 C50 7.8(4) . . . . ?
B C45 C46 C47 -176.4(3) . . . . ?
C50 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C48 C49 C50 C45 0.5(4) . . . . ?
B C45 C50 C49 175.7(3) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C39 B C51 C52 127.5(3) . . . . ?
C39 B C51 C56 -55.9(4) . . . . ?
C45 B C51 C52 4.8(4) . . . . ?
C45 B C51 C56 -178.6(3) . . . . ?
C57 B C51 C52 -115.0(3) . . . . ?
C57 B C51 C56 61.6(4) . . . . ?
B C51 C52 C53 176.4(3) . . . . ?
C56 C51 C52 C53 -0.5(4) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C39 B C57 C58 130.1(3) . . . . ?
C39 B C57 C62 -51.1(3) . . . . ?
C45 B C57 C58 -109.9(3) . . . . ?
C45 B C57 C62 68.9(3) . . . . ?
C51 B C57 C58 9.0(4) . . . . ?
C51 B C57 C62 -172.2(2) . . . . ?
B C51 C56 C55 -177.3(3) . . . . ?
C52 C51 C56 C55 -0.4(5) . . . . ?
C54 C55 C56 C51 1.0(6) . . . . ?
B C57 C58 C59 179.9(3) . . . . ?
C62 C57 C58 C59 1.1(4) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C58 C59 C60 C61 0.4(4) . . . . ?
C59 C60 C61 C62 0.9(4) . . . . ?
C60 C61 C62 C57 -1.3(5) . . . . ?
B C57 C62 C61 -178.6(3) . . . . ?
C58 C57 C62 C61 0.3(4) . . . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.068

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and methanol'
####################################################################### 
# 
# 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_rah209
_database_code_depnum_ccdc_archive 'CCDC 1042946'
_audit_update_record             
;
2015-01-10 deposited with the CCDC.
2015-06-08 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         'C40 H34 Ni P3 S +,C24 H20 B -,C4 H8 O'
_chemical_formula_sum            'C68 H62 B Ni O P3 S'
_chemical_formula_weight         1089.66

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.3585(4)
_cell_length_b                   14.9357(5)
_cell_length_c                   19.0458(8)
_cell_angle_alpha                79.270(3)
_cell_angle_beta                 73.939(3)
_cell_angle_gamma                68.720(3)
_cell_volume                     2879.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15238
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      29.28

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            44424
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.791
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11699
_reflns_number_gt                9626
_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.

 Structure factors included contributions from the .fab file.

 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014/7
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014 and local programs'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+1.7849P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11699
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.74464(2) 0.28268(2) 0.77190(2) 0.02093(7) Uani 1 1 d . . . . .
P1 P 0.76740(5) 0.41561(4) 0.79022(3) 0.02466(12) Uani 1 1 d . . . . .
P2 P 0.92241(5) 0.26583(3) 0.69200(3) 0.02106(11) Uani 1 1 d . . . . .
P3 P 0.72910(5) 0.16926(3) 0.71960(3) 0.02008(11) Uani 1 1 d . . . . .
C1 C 0.65107(19) 0.51972(14) 0.75251(12) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.5246(2) 0.52238(18) 0.7639(2) 0.0664(9) Uani 1 1 d . . . . .
H2 H 0.4987 0.4701 0.7916 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4360(3) 0.6007(2) 0.7351(2) 0.0838(12) Uani 1 1 d . . . . .
H3 H 0.3486 0.6028 0.7439 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4734(3) 0.67644(19) 0.69330(18) 0.0580(8) Uani 1 1 d . . . . .
H4 H 0.4135 0.7286 0.6709 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5963(2) 0.67516(18) 0.68476(15) 0.0513(7) Uani 1 1 d . . . . .
H5 H 0.6213 0.7285 0.6587 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6856(2) 0.59673(16) 0.71375(14) 0.0420(6) Uani 1 1 d . . . . .
H6 H 0.7719 0.5963 0.7067 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7570(2) 0.43475(15) 0.88316(12) 0.0300(5) Uani 1 1 d . . . . .
C8 C 0.6552(2) 0.50624(17) 0.92049(13) 0.0390(5) Uani 1 1 d . . . . .
H8 H 0.5880 0.5478 0.8973 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6518(3) 0.51678(19) 0.99194(15) 0.0487(7) Uani 1 1 d . . . . .
H9 H 0.5815 0.5654 1.0179 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7484(3) 0.4581(2) 1.02525(14) 0.0496(6) Uani 1 1 d . . . . .
H10 H 0.7453 0.4663 1.0741 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8502(3) 0.38710(19) 0.98865(14) 0.0475(6) Uani 1 1 d . . . . .
H11 H 0.9180 0.3469 1.0118 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8537(2) 0.37443(17) 0.91808(13) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.9227 0.3241 0.8933 0.048 Uiso 1 1 calc R U . . .
C13 C 0.92778(18) 0.42093(14) 0.73791(12) 0.0279(4) Uani 1 1 d . . . . .
H13A H 0.9268 0.4886 0.7285 0.033 Uiso 1 1 calc R U . . .
H13B H 0.9946 0.3834 0.7660 0.033 Uiso 1 1 calc R U . . .
C14 C 0.95828(19) 0.37846(14) 0.66557(11) 0.0274(4) Uani 1 1 d . . . . .
H14A H 1.0506 0.3663 0.6402 0.033 Uiso 1 1 calc R U . . .
H14B H 0.9032 0.4225 0.6327 0.033 Uiso 1 1 calc R U . . .
C15 C 1.05463(19) 0.18533(13) 0.73266(11) 0.0259(4) Uani 1 1 d . . . . .
C16 C 1.1816(2) 0.16300(17) 0.69166(14) 0.0384(5) Uani 1 1 d . . . . .
H16 H 1.1995 0.1928 0.6431 0.046 Uiso 1 1 calc R U . . .
C17 C 1.2818(2) 0.0980(2) 0.72086(18) 0.0552(7) Uani 1 1 d . . . . .
H17 H 1.3685 0.0829 0.6926 0.066 Uiso 1 1 calc R U . . .
C18 C 1.2557(3) 0.05518(19) 0.7908(2) 0.0635(9) Uani 1 1 d . . . . .
H18 H 1.3248 0.0095 0.8106 0.076 Uiso 1 1 calc R U . . .
C19 C 1.1309(3) 0.07739(19) 0.83289(17) 0.0579(8) Uani 1 1 d . . . . .
H19 H 1.1142 0.0479 0.8816 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0294(2) 0.14313(16) 0.80389(13) 0.0378(5) Uani 1 1 d . . . . .
H20 H 0.9430 0.1591 0.8328 0.045 Uiso 1 1 calc R U . . .
C21 C 0.93067(19) 0.20663(15) 0.61485(11) 0.0281(4) Uani 1 1 d . . . . .
H21A H 0.8762 0.2517 0.5821 0.034 Uiso 1 1 calc R U . . .
H21B H 1.0212 0.1821 0.5861 0.034 Uiso 1 1 calc R U . . .
C22 C 0.87933(18) 0.12383(14) 0.64975(11) 0.0270(4) Uani 1 1 d . . . . .
H22A H 0.9449 0.0721 0.6727 0.032 Uiso 1 1 calc R U . . .
H22B H 0.8617 0.0965 0.6117 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7113(2) 0.05949(14) 0.77310(11) 0.0266(4) Uani 1 1 d . . . . .
C24 C 0.8117(3) -0.00072(17) 0.80578(15) 0.0485(6) Uani 1 1 d . . . . .
H24 H 0.8866 0.0168 0.7997 0.058 Uiso 1 1 calc R U . . .
C25 C 0.8035(3) -0.08527(19) 0.84680(16) 0.0581(8) Uani 1 1 d . . . . .
H25 H 0.8728 -0.1258 0.8688 0.070 Uiso 1 1 calc R U . . .
C26 C 0.6965(3) -0.11118(17) 0.85606(13) 0.0444(6) Uani 1 1 d . . . . .
H26 H 0.6904 -0.1689 0.8853 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5983(2) -0.05440(15) 0.82345(13) 0.0384(5) Uani 1 1 d . . . . .
H27 H 0.5244 -0.0731 0.8293 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6059(2) 0.03095(14) 0.78154(12) 0.0324(5) Uani 1 1 d . . . . .
H28 H 0.5373 0.0699 0.7585 0.039 Uiso 1 1 calc R U . . .
C29 C 0.60155(18) 0.21853(13) 0.66887(10) 0.0225(4) Uani 1 1 d . . . . .
C30 C 0.6068(2) 0.17566(15) 0.60891(12) 0.0307(5) Uani 1 1 d . . . . .
H30 H 0.6759 0.1182 0.5952 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5119(2) 0.21635(17) 0.56900(13) 0.0402(5) Uani 1 1 d . . . . .
H31 H 0.5162 0.1871 0.5277 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4108(2) 0.29943(16) 0.58925(14) 0.0408(6) Uani 1 1 d . . . . .
H32 H 0.3456 0.3271 0.5619 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4043(2) 0.34189(16) 0.64837(14) 0.0411(6) Uani 1 1 d . . . . .
H33 H 0.3340 0.3986 0.6625 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5003(2) 0.30237(14) 0.68797(12) 0.0315(5) Uani 1 1 d . . . . .
H34 H 0.4964 0.3330 0.7284 0.038 Uiso 1 1 calc R U . . .
S S 0.59398(5) 0.29251(4) 0.87185(3) 0.03205(13) Uani 1 1 d . . . . .
C35 C 0.47087(19) 0.23786(14) 0.87649(12) 0.0298(5) Uani 1 1 d . . . . .
H35A H 0.4923 0.2071 0.8301 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3394(2) 0.31673(15) 0.88280(14) 0.0386(5) Uani 1 1 d . . . . .
H36A H 0.3421 0.3640 0.8389 0.046 Uiso 1 1 calc R U . . .
H36B H 0.3208 0.3511 0.9264 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2309(2) 0.27621(17) 0.88961(15) 0.0438(6) Uani 1 1 d . . . . .
H37A H 0.1466 0.3293 0.8955 0.053 Uiso 1 1 calc R U . . .
H37B H 0.2451 0.2468 0.8442 0.053 Uiso 1 1 calc R U . . .
C38 C 0.2265(2) 0.20110(17) 0.95470(14) 0.0438(6) Uani 1 1 d . . . . .
H38A H 0.1591 0.1730 0.9563 0.053 Uiso 1 1 calc R U . . .
H38B H 0.2031 0.2320 1.0006 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3573(2) 0.12158(17) 0.94944(13) 0.0407(6) Uani 1 1 d . . . . .
H39A H 0.3752 0.0859 0.9067 0.049 Uiso 1 1 calc R U . . .
H39B H 0.3537 0.0756 0.9941 0.049 Uiso 1 1 calc R U . . .
C40 C 0.4676(2) 0.16075(16) 0.94140(12) 0.0362(5) Uani 1 1 d . . . . .
H40A H 0.5513 0.1071 0.9342 0.043 Uiso 1 1 calc R U . . .
H40B H 0.4562 0.1888 0.9870 0.043 Uiso 1 1 calc R U . . .
B B 0.9842(2) 0.26845(15) 0.37473(12) 0.0218(4) Uani 1 1 d . . . . .
C41 C 1.12490(18) 0.21321(13) 0.39768(10) 0.0218(4) Uani 1 1 d . . . . .
C42 C 1.16231(19) 0.23512(15) 0.45458(11) 0.0281(4) Uani 1 1 d . . . . .
H42 H 1.1047 0.2879 0.4815 0.034 Uiso 1 1 calc R U . . .
C43 C 1.2805(2) 0.18293(17) 0.47361(12) 0.0365(5) Uani 1 1 d . . . . .
H43 H 1.3011 0.1999 0.5133 0.044 Uiso 1 1 calc R U . . .
C44 C 1.3675(2) 0.10712(16) 0.43526(13) 0.0365(5) Uani 1 1 d . . . . .
H44 H 1.4485 0.0719 0.4476 0.044 Uiso 1 1 calc R U . . .
C45 C 1.3347(2) 0.08326(15) 0.37854(13) 0.0352(5) Uani 1 1 d . . . . .
H45 H 1.3941 0.0315 0.3511 0.042 Uiso 1 1 calc R U . . .
C46 C 1.21578(19) 0.13417(14) 0.36109(12) 0.0281(4) Uani 1 1 d . . . . .
H46 H 1.1949 0.1147 0.3227 0.034 Uiso 1 1 calc R U . . .
C47 C 0.88558(18) 0.34840(13) 0.43219(10) 0.0232(4) Uani 1 1 d . . . . .
C48 C 0.9198(2) 0.42554(14) 0.44246(12) 0.0293(4) Uani 1 1 d . . . . .
H48 H 1.0014 0.4307 0.4155 0.035 Uiso 1 1 calc R U . . .
C49 C 0.8402(2) 0.49456(14) 0.49012(12) 0.0339(5) Uani 1 1 d . . . . .
H49 H 0.8685 0.5447 0.4960 0.041 Uiso 1 1 calc R U . . .
C50 C 0.7199(2) 0.49036(15) 0.52911(12) 0.0367(5) Uani 1 1 d . . . . .
H50 H 0.6655 0.5365 0.5627 0.044 Uiso 1 1 calc R U . . .
C51 C 0.6799(2) 0.41817(15) 0.51842(12) 0.0358(5) Uani 1 1 d . . . . .
H51 H 0.5960 0.4160 0.5434 0.043 Uiso 1 1 calc R U . . .
C52 C 0.76173(19) 0.34837(14) 0.47131(11) 0.0283(4) Uani 1 1 d . . . . .
H52 H 0.7322 0.2988 0.4655 0.034 Uiso 1 1 calc R U . . .
C53 C 0.99906(19) 0.32745(13) 0.29244(11) 0.0248(4) Uani 1 1 d . . . . .
C54 C 1.1115(2) 0.30936(15) 0.23671(12) 0.0328(5) Uani 1 1 d . . . . .
H54 H 1.1888 0.2616 0.2467 0.039 Uiso 1 1 calc R U . . .
C55 C 1.1152(3) 0.35862(17) 0.16664(13) 0.0420(6) Uani 1 1 d . . . . .
H55 H 1.1942 0.3441 0.1303 0.050 Uiso 1 1 calc R U . . .
C56 C 1.0055(3) 0.42792(16) 0.14998(13) 0.0424(6) Uani 1 1 d . . . . .
H56 H 1.0073 0.4610 0.1022 0.051 Uiso 1 1 calc R U . . .
C57 C 0.8933(2) 0.44845(17) 0.20362(14) 0.0416(6) Uani 1 1 d . . . . .
H57 H 0.8166 0.4964 0.1931 0.050 Uiso 1 1 calc R U . . .
C58 C 0.8908(2) 0.40001(15) 0.27299(12) 0.0334(5) Uani 1 1 d . . . . .
H58 H 0.8118 0.4167 0.3092 0.040 Uiso 1 1 calc R U . . .
C59 C 0.92113(18) 0.18444(13) 0.37723(11) 0.0235(4) Uani 1 1 d . . . . .
C60 C 0.8726(2) 0.17217(14) 0.32175(13) 0.0328(5) Uani 1 1 d . . . . .
H60 H 0.8801 0.2125 0.2770 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8130(2) 0.10283(15) 0.32895(14) 0.0395(5) Uani 1 1 d . . . . .
H61 H 0.7817 0.0966 0.2894 0.047 Uiso 1 1 calc R U . . .
C62 C 0.7995(2) 0.04352(14) 0.39314(14) 0.0353(5) Uani 1 1 d . . . . .
H62 H 0.7565 -0.0022 0.3988 0.042 Uiso 1 1 calc R U . . .
C63 C 0.8494(2) 0.05148(14) 0.44926(12) 0.0319(5) Uani 1 1 d . . . . .
H63 H 0.8425 0.0102 0.4935 0.038 Uiso 1 1 calc R U . . .
C64 C 0.9095(2) 0.11988(14) 0.44073(11) 0.0275(4) Uani 1 1 d . . . . .
H64 H 0.9445 0.1234 0.4796 0.033 Uiso 1 1 calc R U . . .


_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 P1 2.1934(5) . ?
Ni P2 2.1284(5) . ?
Ni P3 2.1990(5) . ?
Ni S 2.1663(6) . ?
P1 C1 1.816(2) . ?
P1 C7 1.810(2) . ?
P1 C13 1.841(2) . ?
P2 C14 1.8214(19) . ?
P2 C15 1.8130(19) . ?
P2 C21 1.816(2) . ?
P3 C22 1.8390(19) . ?
P3 C23 1.809(2) . ?
P3 C29 1.8193(19) . ?
C1 C2 1.378(3) . ?
C1 C6 1.369(3) . ?
C2 H2 0.950 . ?
C2 C3 1.376(4) . ?
C3 H3 0.950 . ?
C3 C4 1.386(4) . ?
C4 H4 0.950 . ?
C4 C5 1.353(4) . ?
C5 H5 0.950 . ?
C5 C6 1.383(3) . ?
C6 H6 0.950 . ?
C7 C8 1.383(3) . ?
C7 C12 1.387(3) . ?
C8 H8 0.950 . ?
C8 C9 1.387(4) . ?
C9 H9 0.950 . ?
C9 C10 1.362(4) . ?
C10 H10 0.950 . ?
C10 C11 1.374(4) . ?
C11 H11 0.950 . ?
C11 C12 1.380(3) . ?
C12 H12 0.950 . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.524(3) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.387(3) . ?
C15 C20 1.385(3) . ?
C16 H16 0.950 . ?
C16 C17 1.376(3) . ?
C17 H17 0.950 . ?
C17 C18 1.369(4) . ?
C18 H18 0.950 . ?
C18 C19 1.375(4) . ?
C19 H19 0.950 . ?
C19 C20 1.389(3) . ?
C20 H20 0.950 . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.521(3) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C23 C24 1.391(3) . ?
C23 C28 1.371(3) . ?
C24 H24 0.950 . ?
C24 C25 1.375(3) . ?
C25 H25 0.950 . ?
C25 C26 1.362(4) . ?
C26 H26 0.950 . ?
C26 C27 1.360(3) . ?
C27 H27 0.950 . ?
C27 C28 1.390(3) . ?
C28 H28 0.950 . ?
C29 C30 1.387(3) . ?
C29 C34 1.384(3) . ?
C30 H30 0.950 . ?
C30 C31 1.384(3) . ?
C31 H31 0.950 . ?
C31 C32 1.380(3) . ?
C32 H32 0.950 . ?
C32 C33 1.364(4) . ?
C33 H33 0.950 . ?
C33 C34 1.388(3) . ?
C34 H34 0.950 . ?
S C35 1.834(2) . ?
C35 H35A 1.000 . ?
C35 C36 1.519(3) . ?
C35 C40 1.527(3) . ?
C36 H36A 0.990 . ?
C36 H36B 0.990 . ?
C36 C37 1.526(3) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C37 C38 1.512(3) . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.519(3) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.527(3) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
B C41 1.650(3) . ?
B C47 1.648(3) . ?
B C53 1.646(3) . ?
B C59 1.643(3) . ?
C41 C42 1.396(3) . ?
C41 C46 1.403(3) . ?
C42 H42 0.950 . ?
C42 C43 1.395(3) . ?
C43 H43 0.950 . ?
C43 C44 1.374(3) . ?
C44 H44 0.950 . ?
C44 C45 1.376(3) . ?
C45 H45 0.950 . ?
C45 C46 1.387(3) . ?
C46 H46 0.950 . ?
C47 C48 1.403(3) . ?
C47 C52 1.398(3) . ?
C48 H48 0.950 . ?
C48 C49 1.386(3) . ?
C49 H49 0.950 . ?
C49 C50 1.381(3) . ?
C50 H50 0.950 . ?
C50 C51 1.378(3) . ?
C51 H51 0.950 . ?
C51 C52 1.392(3) . ?
C52 H52 0.950 . ?
C53 C54 1.392(3) . ?
C53 C58 1.400(3) . ?
C54 H54 0.950 . ?
C54 C55 1.396(3) . ?
C55 H55 0.950 . ?
C55 C56 1.374(3) . ?
C56 H56 0.950 . ?
C56 C57 1.369(4) . ?
C57 H57 0.950 . ?
C57 C58 1.381(3) . ?
C58 H58 0.950 . ?
C59 C60 1.387(3) . ?
C59 C64 1.407(3) . ?
C60 H60 0.950 . ?
C60 C61 1.398(3) . ?
C61 H61 0.950 . ?
C61 C62 1.376(3) . ?
C62 H62 0.950 . ?
C62 C63 1.382(3) . ?
C63 H63 0.950 . ?
C63 C64 1.385(3) . ?
C64 H64 0.950 . ?

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
P1 Ni P2 84.71(2) . . ?
P1 Ni P3 162.86(2) . . ?
P1 Ni S 90.27(2) . . ?
P2 Ni P3 85.04(2) . . ?
P2 Ni S 165.92(2) . . ?
P3 Ni S 102.72(2) . . ?
Ni P1 C1 109.74(7) . . ?
Ni P1 C7 118.32(7) . . ?
Ni P1 C13 109.43(7) . . ?
C1 P1 C7 108.14(10) . . ?
C1 P1 C13 105.18(10) . . ?
C7 P1 C13 105.19(10) . . ?
Ni P2 C14 112.05(7) . . ?
Ni P2 C15 108.79(7) . . ?
Ni P2 C21 112.04(7) . . ?
C14 P2 C15 104.52(9) . . ?
C14 P2 C21 113.88(10) . . ?
C15 P2 C21 104.89(9) . . ?
Ni P3 C22 108.87(7) . . ?
Ni P3 C23 120.45(7) . . ?
Ni P3 C29 110.94(6) . . ?
C22 P3 C23 102.52(9) . . ?
C22 P3 C29 104.84(9) . . ?
C23 P3 C29 107.87(9) . . ?
P1 C1 C2 119.63(18) . . ?
P1 C1 C6 121.40(16) . . ?
C2 C1 C6 119.0(2) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
H2 C2 C3 120.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
H3 C3 C4 119.7 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
H4 C4 C5 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
H5 C5 C6 119.8 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
P1 C7 C8 122.22(18) . . ?
P1 C7 C12 118.47(16) . . ?
C8 C7 C12 119.3(2) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
H8 C8 C9 120.2 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
H9 C9 C10 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
H10 C10 C11 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(2) . . ?
H11 C11 C12 120.1 . . ?
C7 C12 C11 120.4(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
P1 C13 H13A 110.2 . . ?
P1 C13 H13B 110.2 . . ?
P1 C13 C14 107.66(13) . . ?
H13A C13 H13B 108.5 . . ?
H13A C13 C14 110.2 . . ?
H13B C13 C14 110.2 . . ?
P2 C14 C13 104.40(13) . . ?
P2 C14 H14A 110.9 . . ?
P2 C14 H14B 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
P2 C15 C16 120.12(16) . . ?
P2 C15 C20 120.30(16) . . ?
C16 C15 C20 119.5(2) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(2) . . ?
H16 C16 C17 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.7(3) . . ?
H17 C17 C18 120.2 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(2) . . ?
H18 C18 C19 119.5 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.7(3) . . ?
H19 C19 C20 120.1 . . ?
C15 C20 C19 119.7(2) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
P2 C21 H21A 110.9 . . ?
P2 C21 H21B 110.9 . . ?
P2 C21 C22 104.48(13) . . ?
H21A C21 H21B 108.9 . . ?
H21A C21 C22 110.9 . . ?
H21B C21 C22 110.9 . . ?
P3 C22 C21 109.02(13) . . ?
P3 C22 H22A 109.9 . . ?
P3 C22 H22B 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
P3 C23 C24 118.27(17) . . ?
P3 C23 C28 123.60(16) . . ?
C24 C23 C28 118.11(19) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(2) . . ?
H24 C24 C25 119.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
H25 C25 C26 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
H26 C26 C27 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
H27 C27 C28 119.9 . . ?
C23 C28 C27 120.7(2) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
P3 C29 C30 120.96(15) . . ?
P3 C29 C34 119.95(15) . . ?
C30 C29 C34 119.04(18) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
H30 C30 C31 119.9 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
H31 C31 C32 120.0 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
H32 C32 C33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(2) . . ?
H33 C33 C34 119.9 . . ?
C29 C34 C33 120.3(2) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
Ni S C35 117.08(7) . . ?
S C35 H35A 108.8 . . ?
S C35 C36 108.83(14) . . ?
S C35 C40 111.15(15) . . ?
H35A C35 C36 108.8 . . ?
H35A C35 C40 108.8 . . ?
C36 C35 C40 110.47(18) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 111.90(18) . . ?
H36A C36 H36B 107.9 . . ?
H36A C36 C37 109.2 . . ?
H36B C36 C37 109.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 C38 110.9(2) . . ?
H37A C37 H37B 108.1 . . ?
H37A C37 C38 109.5 . . ?
H37B C37 C38 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.62(19) . . ?
H38A C38 H38B 108.1 . . ?
H38A C38 C39 109.5 . . ?
H38B C38 C39 109.5 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.36(19) . . ?
H39A C39 H39B 107.9 . . ?
H39A C39 C40 109.1 . . ?
H39B C39 C40 109.1 . . ?
C35 C40 C39 111.21(19) . . ?
C35 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 B C47 111.39(16) . . ?
C41 B C53 112.57(16) . . ?
C41 B C59 106.66(15) . . ?
C47 B C53 106.48(15) . . ?
C47 B C59 109.87(16) . . ?
C53 B C59 109.89(16) . . ?
B C41 C42 125.45(17) . . ?
B C41 C46 119.88(17) . . ?
C42 C41 C46 114.60(17) . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.9(2) . . ?
H42 C42 C43 118.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(2) . . ?
H43 C43 C44 119.8 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.7(2) . . ?
H44 C44 C45 120.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(2) . . ?
H45 C45 C46 119.7 . . ?
C41 C46 C45 122.9(2) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
B C47 C48 120.97(17) . . ?
B C47 C52 124.05(17) . . ?
C48 C47 C52 114.92(18) . . ?
C47 C48 H48 118.4 . . ?
C47 C48 C49 123.1(2) . . ?
H48 C48 C49 118.4 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
H49 C49 C50 120.0 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.9(2) . . ?
H50 C50 C51 120.6 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(2) . . ?
H51 C51 C52 119.8 . . ?
C47 C52 C51 122.53(19) . . ?
C47 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
B C53 C54 125.63(17) . . ?
B C53 C58 119.66(18) . . ?
C54 C53 C58 114.65(18) . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.6(2) . . ?
H54 C54 C55 118.7 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(2) . . ?
H55 C55 C56 119.8 . . ?
C55 C56 H56 120.7 . . ?
C55 C56 C57 118.7(2) . . ?
H56 C56 C57 120.7 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(2) . . ?
H57 C57 C58 119.8 . . ?
C53 C58 C57 123.2(2) . . ?
C53 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
B C59 C60 125.43(17) . . ?
B C59 C64 119.55(17) . . ?
C60 C59 C64 114.99(18) . . ?
C59 C60 H60 118.7 . . ?
C59 C60 C61 122.7(2) . . ?
H60 C60 C61 118.7 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(2) . . ?
H61 C61 C62 119.8 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(2) . . ?
H62 C62 C63 120.5 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(2) . . ?
H63 C63 C64 120.1 . . ?
C59 C64 C63 123.2(2) . . ?
C59 C64 H64 118.4 . . ?
C63 C64 H64 118.4 . . ?

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
Ni P1 C1 C2 43.5(2) . . . . ?
Ni P1 C1 C6 -137.46(18) . . . . ?
C7 P1 C1 C2 -86.9(2) . . . . ?
C7 P1 C1 C6 92.1(2) . . . . ?
C13 P1 C1 C2 161.1(2) . . . . ?
C13 P1 C1 C6 -19.8(2) . . . . ?
P1 C1 C2 C3 -179.5(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C5 -3.9(6) . . . . ?
C3 C4 C5 C6 3.7(5) . . . . ?
P1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
Ni P1 C7 C8 -111.82(17) . . . . ?
Ni P1 C7 C12 67.18(18) . . . . ?
C1 P1 C7 C8 13.7(2) . . . . ?
C1 P1 C7 C12 -167.34(17) . . . . ?
C13 P1 C7 C8 125.64(18) . . . . ?
C13 P1 C7 C12 -55.36(19) . . . . ?
P1 C7 C8 C9 179.33(18) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C7 1.9(4) . . . . ?
P1 C7 C12 C11 179.32(19) . . . . ?
C8 C7 C12 C11 -1.6(3) . . . . ?
Ni P1 C13 C14 36.54(15) . . . . ?
C1 P1 C13 C14 -81.28(15) . . . . ?
C7 P1 C13 C14 164.64(13) . . . . ?
P1 C13 C14 P2 -48.05(15) . . . . ?
Ni P2 C14 C13 44.11(14) . . . . ?
C15 P2 C14 C13 -73.53(14) . . . . ?
C21 P2 C14 C13 172.59(12) . . . . ?
Ni P2 C15 C16 -179.60(15) . . . . ?
Ni P2 C15 C20 2.65(18) . . . . ?
C14 P2 C15 C16 -59.75(18) . . . . ?
C14 P2 C15 C20 122.49(17) . . . . ?
C21 P2 C15 C16 60.36(18) . . . . ?
C21 P2 C15 C20 -117.40(18) . . . . ?
P2 C15 C16 C17 -176.54(18) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
P2 C15 C20 C19 176.35(18) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
Ni P2 C21 C22 -43.77(14) . . . . ?
C14 P2 C21 C22 -172.24(12) . . . . ?
C15 P2 C21 C22 74.09(14) . . . . ?
P2 C21 C22 P3 46.80(15) . . . . ?
Ni P3 C22 C21 -34.24(15) . . . . ?
C23 P3 C22 C21 -162.89(14) . . . . ?
C29 P3 C22 C21 84.53(15) . . . . ?
Ni P3 C23 C24 -63.1(2) . . . . ?
Ni P3 C23 C28 118.76(17) . . . . ?
C22 P3 C23 C24 57.8(2) . . . . ?
C22 P3 C23 C28 -120.25(19) . . . . ?
C29 P3 C23 C24 168.16(18) . . . . ?
C29 P3 C23 C28 -9.9(2) . . . . ?
P3 C23 C24 C25 -179.7(2) . . . . ?
C28 C23 C24 C25 -1.5(4) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C27 1.4(4) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
P3 C23 C28 C27 179.98(17) . . . . ?
C24 C23 C28 C27 1.9(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
Ni P3 C29 C30 152.81(14) . . . . ?
Ni P3 C29 C34 -24.34(17) . . . . ?
C22 P3 C29 C30 35.44(18) . . . . ?
C22 P3 C29 C34 -141.70(16) . . . . ?
C23 P3 C29 C30 -73.28(18) . . . . ?
C23 P3 C29 C34 109.57(17) . . . . ?
P3 C29 C30 C31 -177.27(16) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
P3 C29 C34 C33 178.32(16) . . . . ?
C30 C29 C34 C33 1.1(3) . . . . ?
C32 C33 C34 C29 -1.5(3) . . . . ?
Ni S C35 C36 -116.55(14) . . . . ?
Ni S C35 C40 121.57(14) . . . . ?
S C35 C36 C37 -178.03(17) . . . . ?
C40 C35 C36 C37 -55.7(3) . . . . ?
C35 C36 C37 C38 57.0(3) . . . . ?
C36 C37 C38 C39 -55.7(3) . . . . ?
C37 C38 C39 C40 55.2(3) . . . . ?
C38 C39 C40 C35 -54.5(3) . . . . ?
S C35 C40 C39 174.91(15) . . . . ?
C36 C35 C40 C39 54.0(2) . . . . ?
C47 B C41 C42 -4.8(3) . . . . ?
C47 B C41 C46 171.91(16) . . . . ?
C53 B C41 C42 114.7(2) . . . . ?
C53 B C41 C46 -68.6(2) . . . . ?
C59 B C41 C42 -124.71(19) . . . . ?
C59 B C41 C46 52.0(2) . . . . ?
B C41 C42 C43 177.00(18) . . . . ?
C46 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C44 1.1(3) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
C44 C45 C46 C41 2.0(3) . . . . ?
B C41 C46 C45 -178.69(18) . . . . ?
C42 C41 C46 C45 -1.6(3) . . . . ?
C41 B C47 C48 59.4(2) . . . . ?
C41 B C47 C52 -123.63(19) . . . . ?
C53 B C47 C48 -63.6(2) . . . . ?
C53 B C47 C52 113.30(19) . . . . ?
C59 B C47 C48 177.40(17) . . . . ?
C59 B C47 C52 -5.7(2) . . . . ?
B C47 C48 C49 180.00(18) . . . . ?
C52 C47 C48 C49 2.8(3) . . . . ?
C47 C48 C49 C50 -1.3(3) . . . . ?
C48 C49 C50 C51 -1.4(3) . . . . ?
C49 C50 C51 C52 2.6(3) . . . . ?
C50 C51 C52 C47 -1.0(3) . . . . ?
B C47 C52 C51 -178.76(18) . . . . ?
C48 C47 C52 C51 -1.7(3) . . . . ?
C41 B C53 C54 21.8(3) . . . . ?
C41 B C53 C58 -161.15(18) . . . . ?
C47 B C53 C54 144.09(19) . . . . ?
C47 B C53 C58 -38.8(2) . . . . ?
C59 B C53 C54 -97.0(2) . . . . ?
C59 B C53 C58 80.1(2) . . . . ?
B C53 C54 C55 176.2(2) . . . . ?
C58 C53 C54 C55 -1.0(3) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C54 C55 C56 C57 0.9(4) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C57 C58 C53 -1.1(4) . . . . ?
B C53 C58 C57 -175.7(2) . . . . ?
C54 C53 C58 C57 1.7(3) . . . . ?
C41 B C59 C60 -129.7(2) . . . . ?
C41 B C59 C64 52.6(2) . . . . ?
C47 B C59 C60 109.5(2) . . . . ?
C47 B C59 C64 -68.3(2) . . . . ?
C53 B C59 C60 -7.4(3) . . . . ?
C53 B C59 C64 174.86(16) . . . . ?
B C59 C60 C61 -176.1(2) . . . . ?
C64 C59 C60 C61 1.8(3) . . . . ?
C59 C60 C61 C62 0.5(3) . . . . ?
C60 C61 C62 C63 -2.1(3) . . . . ?
C61 C62 C63 C64 1.3(3) . . . . ?
C62 C63 C64 C59 1.1(3) . . . . ?
B C59 C64 C63 175.38(18) . . . . ?
C60 C59 C64 C63 -2.6(3) . . . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.051



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and methanol'
