# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xs1122a
_database_code_depnum_ccdc_archive 'CCDC 1561282'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-20 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         '2(C39 H44 Ni P Ru S4), 2(F6 P), C5 H12'
_chemical_formula_sum            'C83 H100 F12 Ni2 P4 Ru2 S8'
_chemical_formula_weight         2025.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   10.4124(3)
_cell_length_b                   13.6997(3)
_cell_length_c                   16.9554(5)
_cell_angle_alpha                71.664(2)
_cell_angle_beta                 86.558(2)
_cell_angle_gamma                69.587(2)
_cell_volume                     2148.30(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    13674
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      71.98

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             1038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.391
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            27501
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         71.900
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8405
_reflns_number_gt                7525
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0393P)²+0.4540P] 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         8405
_refine_ls_number_parameters     731
_refine_ls_number_restraints     875
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.995
_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
Ni1 Ni 0.47235(4) 0.10521(3) 0.19999(2) 0.01780(8) Uani 1 1 d . . . . .
Ru1 Ru 0.43234(2) -0.09720(2) 0.22513(2) 0.01778(5) Uani 1 1 d . . . . .
S1 S 0.29374(5) 0.24609(4) 0.13646(3) 0.01952(10) Uani 1 1 d . . . . .
S2 S 0.61294(5) 0.14146(4) 0.10375(3) 0.01877(10) Uani 1 1 d . . . . .
S3 S 0.34185(5) 0.04217(4) 0.29366(3) 0.02000(10) Uani 1 1 d . . . . .
S4 S 0.62643(5) -0.05594(4) 0.25934(3) 0.01965(10) Uani 1 1 d . . . . .
P1 P 0.46399(6) -0.23906(4) 0.34917(3) 0.01951(11) Uani 1 1 d D . . . .
C1 C 0.2919(2) 0.47255(18) -0.04280(16) 0.0273(5) Uani 1 1 d . . . . .
H1 H 0.1966 0.5017 -0.0352 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3399(3) 0.50110(19) -0.12180(16) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.2776 0.5486 -0.1680 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4798(3) 0.45973(19) -0.13305(16) 0.0290(5) Uani 1 1 d . . . . .
H3 H 0.5136 0.4804 -0.1868 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5696(3) 0.38850(18) -0.06585(15) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.6649 0.3599 -0.0739 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5217(2) 0.35831(17) 0.01345(15) 0.0224(4) Uani 1 1 d . . . . .
C6 C 0.3812(2) 0.40187(17) 0.02552(15) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.3236(2) 0.37653(17) 0.10965(15) 0.0249(4) Uani 1 1 d . . . . .
H7A H 0.2361 0.4362 0.1099 0.030 Uiso 1 1 calc R U . . .
H7B H 0.3886 0.3724 0.1519 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6235(2) 0.27781(17) 0.08418(15) 0.0226(4) Uani 1 1 d . . . . .
H8A H 0.6022 0.3004 0.1348 0.027 Uiso 1 1 calc R U . . .
H8B H 0.7175 0.2761 0.0695 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1656(2) 0.25659(18) 0.21715(15) 0.0231(4) Uani 1 1 d . . . . .
C10 C 0.0246(2) 0.3310(2) 0.17490(16) 0.0296(5) Uani 1 1 d . . . . .
H10A H -0.0448 0.3324 0.2166 0.044 Uiso 1 1 calc R U . . .
H10B H 0.0028 0.3029 0.1329 0.044 Uiso 1 1 calc R U . . .
H10C H 0.0254 0.4055 0.1481 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2048(3) 0.2985(2) 0.28227(16) 0.0301(5) Uani 1 1 d . . . . .
H11A H 0.1424 0.2935 0.3278 0.045 Uiso 1 1 calc R U . . .
H11B H 0.1980 0.3751 0.2566 0.045 Uiso 1 1 calc R U . . .
H11C H 0.2992 0.2538 0.3042 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1693(2) 0.13814(18) 0.25371(14) 0.0233(4) Uani 1 1 d . . . . .
H12A H 0.1372 0.1166 0.2101 0.028 Uiso 1 1 calc R U . . .
H12B H 0.1057 0.1336 0.2994 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7862(2) 0.04339(17) 0.14787(15) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.8816(2) 0.03937(19) 0.07619(16) 0.0276(5) Uani 1 1 d . . . . .
H14A H 0.8916 0.1111 0.0514 0.041 Uiso 1 1 calc R U . . .
H14B H 0.8428 0.0208 0.0340 0.041 Uiso 1 1 calc R U . . .
H14C H 0.9718 -0.0164 0.0972 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8396(2) 0.0735(2) 0.21503(16) 0.0291(5) Uani 1 1 d . . . . .
H15A H 0.9251 0.0150 0.2415 0.044 Uiso 1 1 calc R U . . .
H15B H 0.7711 0.0826 0.2569 0.044 Uiso 1 1 calc R U . . .
H15C H 0.8570 0.1423 0.1900 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7577(2) -0.06443(17) 0.18228(14) 0.0231(4) Uani 1 1 d . . . . .
H16A H 0.8436 -0.1247 0.2084 0.028 Uiso 1 1 calc R U . . .
H16B H 0.7267 -0.0817 0.1359 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6320(3) -0.34990(18) 0.36773(15) 0.0272(5) Uani 0.58(2) 1 d D U P A 1
C18 C 0.6905(9) -0.4204(5) 0.4468(5) 0.0392(14) Uani 0.58(2) 1 d D U P A 1
H18 H 0.6407 -0.4105 0.4942 0.047 Uiso 0.58(2) 1 calc R U P A 1
C19 C 0.8168(9) -0.5035(6) 0.4589(4) 0.0367(16) Uani 0.58(2) 1 d D U P A 1
H19 H 0.8527 -0.5493 0.5135 0.044 Uiso 0.58(2) 1 calc R U P A 1
C20 C 0.8904(9) -0.5190(7) 0.3906(5) 0.0394(17) Uani 0.58(2) 1 d D U P A 1
H20 H 0.9774 -0.5758 0.3979 0.047 Uiso 0.58(2) 1 calc R U P A 1
C21 C 0.8367(11) -0.4511(8) 0.3108(6) 0.0419(19) Uani 0.58(2) 1 d D U P A 1
H21 H 0.8868 -0.4616 0.2636 0.050 Uiso 0.58(2) 1 calc R U P A 1
C22 C 0.7092(10) -0.3677(8) 0.3005(6) 0.0296(17) Uani 0.58(2) 1 d D U P A 1
H22 H 0.6739 -0.3217 0.2459 0.036 Uiso 0.58(2) 1 calc R U P A 1
C17' C 0.6320(3) -0.34990(18) 0.36773(15) 0.0272(5) Uani 0.42(2) 1 d D U P A 2
C18' C 0.6606(12) -0.4288(7) 0.4458(7) 0.0386(19) Uani 0.42(2) 1 d D U P A 2
H18' H 0.6044 -0.4183 0.4908 0.046 Uiso 0.42(2) 1 calc R U P A 2
C19' C 0.7744(13) -0.5239(8) 0.4558(6) 0.037(2) Uani 0.42(2) 1 d D U P A 2
H19' H 0.7965 -0.5793 0.5085 0.045 Uiso 0.42(2) 1 calc R U P A 2
C20' C 0.8555(13) -0.5388(8) 0.3902(6) 0.035(2) Uani 0.42(2) 1 d D U P A 2
H20' H 0.9329 -0.6041 0.3980 0.042 Uiso 0.42(2) 1 calc R U P A 2
C21' C 0.8251(15) -0.4592(11) 0.3130(9) 0.0346(19) Uani 0.42(2) 1 d D U P A 2
H21' H 0.8815 -0.4704 0.2681 0.041 Uiso 0.42(2) 1 calc R U P A 2
C22' C 0.7115(13) -0.3619(12) 0.3004(8) 0.028(2) Uani 0.42(2) 1 d D U P A 2
H22' H 0.6898 -0.3065 0.2477 0.033 Uiso 0.42(2) 1 calc R U P A 2
C23 C 0.4436(18) -0.2095(13) 0.4484(6) 0.0236(8) Uani 0.33(2) 1 d D U P A 1
C24 C 0.3549(16) -0.2394(12) 0.5086(9) 0.031(2) Uani 0.33(2) 1 d D U P A 1
H24 H 0.2969 -0.2747 0.4979 0.037 Uiso 0.33(2) 1 calc R U P A 1
C25 C 0.3502(13) -0.2181(14) 0.5845(8) 0.035(2) Uani 0.33(2) 1 d D U P A 1
H25 H 0.2899 -0.2383 0.6255 0.043 Uiso 0.33(2) 1 calc R U P A 1
C26 C 0.4374(15) -0.1657(11) 0.5983(11) 0.034(2) Uani 0.33(2) 1 d D U P A 1
H26 H 0.4355 -0.1508 0.6494 0.041 Uiso 0.33(2) 1 calc R U P A 1
C27 C 0.5245(16) -0.1360(12) 0.5403(10) 0.028(2) Uani 0.33(2) 1 d D U P A 1
H27 H 0.5823 -0.1007 0.5512 0.033 Uiso 0.33(2) 1 calc R U P A 1
C28 C 0.5286(18) -0.1574(15) 0.4651(11) 0.0262(11) Uani 0.33(2) 1 d D U P A 1
H28 H 0.5894 -0.1365 0.4247 0.031 Uiso 0.33(2) 1 calc R U P A 1
C23' C 0.4387(9) -0.2196(7) 0.4518(3) 0.0236(8) Uani 0.67(2) 1 d D U P A 2
C24' C 0.3619(7) -0.2692(7) 0.5111(5) 0.0289(12) Uani 0.67(2) 1 d D U P A 2
H24' H 0.3175 -0.3125 0.4979 0.035 Uiso 0.67(2) 1 calc R U P A 2
C25' C 0.3505(7) -0.2551(7) 0.5896(4) 0.0382(14) Uani 0.67(2) 1 d D U P A 2
H25' H 0.2984 -0.2888 0.6296 0.046 Uiso 0.67(2) 1 calc R U P A 2
C26' C 0.4152(8) -0.1918(7) 0.6094(5) 0.0359(17) Uani 0.67(2) 1 d D U P A 2
H26' H 0.4070 -0.1824 0.6629 0.043 Uiso 0.67(2) 1 calc R U P A 2
C27' C 0.4909(10) -0.1430(6) 0.5517(5) 0.0308(17) Uani 0.67(2) 1 d D U P A 2
H27' H 0.5352 -0.1000 0.5655 0.037 Uiso 0.67(2) 1 calc R U P A 2
C28' C 0.5030(9) -0.1560(7) 0.4731(5) 0.0262(11) Uani 0.67(2) 1 d D U P A 2
H28' H 0.5552 -0.1216 0.4336 0.031 Uiso 0.67(2) 1 calc R U P A 2
C29 C 0.3583(5) -0.3225(4) 0.3469(2) 0.0239(9) Uani 0.630(6) 1 d D U P A 1
C30 C 0.2181(5) -0.2692(5) 0.3343(2) 0.0304(10) Uani 0.630(6) 1 d D U P A 1
H30 H 0.1795 -0.1953 0.3344 0.037 Uiso 0.630(6) 1 calc R U P A 1
C31 C 0.1320(6) -0.3220(5) 0.3214(2) 0.0373(12) Uani 0.630(6) 1 d D U P A 1
H31 H 0.0358 -0.2840 0.3130 0.045 Uiso 0.630(6) 1 calc R U P A 1
C32 C 0.1855(6) -0.4276(5) 0.3208(2) 0.0380(12) Uani 0.630(6) 1 d D U P A 1
H32 H 0.1267 -0.4632 0.3116 0.046 Uiso 0.630(6) 1 calc R U P A 1
C33 C 0.3279(6) -0.4841(4) 0.3337(2) 0.0340(10) Uani 0.630(6) 1 d D U P A 1
H33 H 0.3655 -0.5578 0.3333 0.041 Uiso 0.630(6) 1 calc R U P A 1
C34 C 0.4138(6) -0.4317(4) 0.3471(2) 0.0261(9) Uani 0.630(6) 1 d D U P A 1
H34 H 0.5099 -0.4699 0.3563 0.031 Uiso 0.630(6) 1 calc R U P A 1
C29' C 0.3236(8) -0.2926(7) 0.3491(4) 0.0239(9) Uani 0.370(6) 1 d D U P A 2
C30' C 0.1875(8) -0.2273(8) 0.3500(4) 0.0294(15) Uani 0.370(6) 1 d D U P A 2
H30' H 0.1658 -0.1582 0.3586 0.035 Uiso 0.370(6) 1 calc R U P A 2
C31' C 0.0837(8) -0.2633(8) 0.3383(3) 0.0361(16) Uani 0.370(6) 1 d D U P A 2
H31' H -0.0093 -0.2186 0.3390 0.043 Uiso 0.370(6) 1 calc R U P A 2
C32' C 0.1131(11) -0.3619(9) 0.3258(4) 0.0406(18) Uani 0.370(6) 1 d D U P A 2
H32' H 0.0401 -0.3848 0.3178 0.049 Uiso 0.370(6) 1 calc R U P A 2
C33' C 0.2486(10) -0.4304(8) 0.3244(4) 0.0340(16) Uani 0.370(6) 1 d D U P A 2
H33' H 0.2685 -0.4992 0.3156 0.041 Uiso 0.370(6) 1 calc R U P A 2
C34' C 0.3548(10) -0.3939(8) 0.3367(4) 0.0303(15) Uani 0.370(6) 1 d D U P A 2
H34' H 0.4479 -0.4387 0.3364 0.036 Uiso 0.370(6) 1 calc R U P A 2
C35 C 0.5011(3) -0.1432(2) 0.11443(15) 0.0304(5) Uani 1 1 d . . . . .
H35 H 0.5956 -0.1741 0.1055 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4181(3) -0.0282(2) 0.08759(14) 0.0314(5) Uani 1 1 d . . . . .
H36 H 0.4477 0.0305 0.0569 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2859(3) -0.0188(2) 0.11506(14) 0.0285(5) Uani 1 1 d . . . . .
H37 H 0.2108 0.0480 0.1067 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2822(3) -0.1248(2) 0.15712(15) 0.0293(5) Uani 1 1 d . . . . .
H38 H 0.2046 -0.1415 0.1813 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4151(3) -0.20146(19) 0.15659(15) 0.0302(5) Uani 1 1 d . . . . .
H39 H 0.4421 -0.2788 0.1805 0.036 Uiso 1 1 calc R U . . .
P2 P 0.9879(8) -0.3022(7) 0.0803(5) 0.0226(10) Uani 0.55(2) 1 d D U P B 1
F1 F 0.8727(10) -0.1955(8) 0.0228(7) 0.0468(19) Uani 0.55(2) 1 d D U P B 1
F2 F 0.9254(12) -0.3774(9) 0.0526(8) 0.048(2) Uani 0.55(2) 1 d D U P B 1
F3 F 1.1037(11) -0.4097(8) 0.1382(7) 0.0414(19) Uani 0.55(2) 1 d D U P B 1
F4 F 1.0545(12) -0.2280(9) 0.1079(7) 0.0403(18) Uani 0.55(2) 1 d D U P B 1
F5 F 0.8906(11) -0.3026(5) 0.1561(6) 0.0540(19) Uani 0.55(2) 1 d D U P B 1
F6 F 1.0866(11) -0.3000(9) 0.0042(5) 0.0408(16) Uani 0.55(2) 1 d D U P B 1
P2' P 0.9835(10) -0.3069(8) 0.0762(6) 0.0236(13) Uani 0.45(2) 1 d D U P B 2
F1' F 0.9014(13) -0.1991(9) 0.0028(7) 0.042(2) Uani 0.45(2) 1 d D U P B 2
F2' F 0.9490(13) -0.3827(9) 0.0319(7) 0.0362(18) Uani 0.45(2) 1 d D U P B 2
F3' F 1.0673(13) -0.4145(9) 0.1496(7) 0.0360(19) Uani 0.45(2) 1 d D U P B 2
F4' F 1.0209(14) -0.2325(10) 0.1201(8) 0.040(2) Uani 0.45(2) 1 d D U P B 2
F5' F 0.8482(10) -0.2960(6) 0.1271(9) 0.051(2) Uani 0.45(2) 1 d D U P B 2
F6' F 1.1188(10) -0.3199(10) 0.0245(8) 0.042(2) Uani 0.45(2) 1 d D U P B 2
C1S C 0.8888(9) -0.1765(9) 0.4597(6) 0.079(3) Uani 0.5 1 d D U P C -1
H1S1 H 0.8230 -0.1200 0.4153 0.118 Uiso 0.5 1 calc R U P C -1
H1S2 H 0.8485 -0.2313 0.4907 0.118 Uiso 0.5 1 calc R U P C -1
H1S3 H 0.9728 -0.2121 0.4353 0.118 Uiso 0.5 1 calc R U P C -1
C2S C 0.9228(12) -0.1239(8) 0.5182(6) 0.060(3) Uani 0.5 1 d D U P C -1
H2S1 H 0.9839 -0.1823 0.5649 0.072 Uiso 0.5 1 calc R U P C -1
H2S2 H 0.8370 -0.0872 0.5417 0.072 Uiso 0.5 1 calc R U P C -1
C3S C 0.9917(16) -0.0406(12) 0.4782(10) 0.065(3) Uani 0.5 1 d D U P C -1
H3S1 H 1.0769 -0.0761 0.4536 0.079 Uiso 0.5 1 calc R U P C -1
H3S2 H 0.9299 0.0197 0.4327 0.079 Uiso 0.5 1 calc R U P C -1
C4S C 1.0266(18) 0.0067(13) 0.5403(12) 0.078(4) Uani 0.5 1 d D U P C -1
H4S1 H 1.0830 -0.0543 0.5876 0.093 Uiso 0.5 1 calc R U P C -1
H4S2 H 0.9406 0.0460 0.5621 0.093 Uiso 0.5 1 calc R U P C -1
C5S C 1.1039(19) 0.0850(13) 0.5036(10) 0.104(5) Uani 0.5 1 d D U P C -1
H5S1 H 1.1803 0.0513 0.4729 0.155 Uiso 0.5 1 calc R U P C -1
H5S2 H 1.1398 0.1007 0.5485 0.155 Uiso 0.5 1 calc R U P C -1
H5S3 H 1.0416 0.1535 0.4657 0.155 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1824(6) . ?
Ni1 S1 2.1847(6) . ?
Ni1 S4 2.1876(6) . ?
Ni1 S3 2.1935(6) . ?
Ni1 Ru1 2.8435(4) . ?
Ru1 C39 2.161(2) . ?
Ru1 C35 2.168(2) . ?
Ru1 C38 2.196(2) . ?
Ru1 C37 2.214(2) . ?
Ru1 C36 2.216(2) . ?
Ru1 P1 2.3180(5) . ?
Ru1 S4 2.4256(5) . ?
Ru1 S3 2.4275(5) . ?
S1 C7 1.832(2) . ?
S1 C9 1.856(2) . ?
S2 C8 1.833(2) . ?
S2 C13 1.859(2) . ?
S3 C12 1.831(2) . ?
S4 C16 1.833(2) . ?
P1 C23' 1.832(4) . ?
P1 C23 1.834(7) . ?
P1 C17 1.838(3) . ?
P1 C17' 1.838(3) . ?
P1 C29' 1.850(6) . ?
P1 C29 1.852(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 C8 1.511(3) . ?
C6 C7 1.498(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(3) . ?
C9 C11 1.527(3) . ?
C9 C12 1.531(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.519(3) . ?
C13 C14 1.525(3) . ?
C13 C16 1.534(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.390(9) . ?
C17 C18 1.405(8) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C17' C22' 1.388(11) . ?
C17' C18' 1.391(10) . ?
C18' C19' 1.392(10) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.380(10) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.383(12) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.404(11) . ?
C21' H21' 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C24 1.397(13) . ?
C23 C28 1.404(13) . ?
C24 C25 1.402(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C23' C24' 1.401(7) . ?
C23' C28' 1.405(7) . ?
C24' C25' 1.396(7) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.391(8) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.376(8) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.392(7) . ?
C27' H27' 0.9500 . ?
C28' H28' 0.9500 . ?
C29 C30 1.380(6) . ?
C29 C34 1.402(6) . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29' C30' 1.390(10) . ?
C29' C34' 1.392(10) . ?
C30' C31' 1.382(10) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.358(12) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.399(13) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.412(11) . ?
C33' H33' 0.9500 . ?
C34' H34' 0.9500 . ?
C35 C39 1.418(4) . ?
C35 C36 1.442(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.402(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.415(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.418(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P2 F2 1.586(8) . ?
P2 F5 1.588(7) . ?
P2 F1 1.596(8) . ?
P2 F6 1.600(8) . ?
P2 F4 1.600(8) . ?
P2 F3 1.606(8) . ?
P2' F4' 1.592(10) . ?
P2' F5' 1.593(9) . ?
P2' F1' 1.596(9) . ?
P2' F2' 1.599(10) . ?
P2' F6' 1.600(9) . ?
P2' F3' 1.601(9) . ?
C1S C2S 1.517(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.517(8) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.515(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.519(9) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?

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
S2 Ni1 S1 94.98(2) . . ?
S2 Ni1 S4 90.21(2) . . ?
S1 Ni1 S4 167.93(3) . . ?
S2 Ni1 S3 170.54(2) . . ?
S1 Ni1 S3 90.45(2) . . ?
S4 Ni1 S3 83.03(2) . . ?
S2 Ni1 Ru1 114.790(19) . . ?
S1 Ni1 Ru1 112.131(19) . . ?
S4 Ni1 Ru1 55.830(15) . . ?
S3 Ni1 Ru1 55.841(15) . . ?
C39 Ru1 C35 38.25(10) . . ?
C39 Ru1 C38 37.98(10) . . ?
C35 Ru1 C38 63.68(10) . . ?
C39 Ru1 C37 62.98(9) . . ?
C35 Ru1 C37 63.17(10) . . ?
C38 Ru1 C37 37.43(9) . . ?
C39 Ru1 C36 63.46(9) . . ?
C35 Ru1 C36 38.40(10) . . ?
C38 Ru1 C36 62.70(9) . . ?
C37 Ru1 C36 36.91(10) . . ?
C39 Ru1 P1 90.57(6) . . ?
C35 Ru1 P1 116.74(7) . . ?
C38 Ru1 P1 100.82(7) . . ?
C37 Ru1 P1 136.71(7) . . ?
C36 Ru1 P1 153.44(6) . . ?
C39 Ru1 S4 131.88(8) . . ?
C35 Ru1 S4 100.44(7) . . ?
C38 Ru1 S4 162.73(7) . . ?
C37 Ru1 S4 130.91(7) . . ?
C36 Ru1 S4 100.84(7) . . ?
P1 Ru1 S4 92.362(18) . . ?
C39 Ru1 S3 154.26(8) . . ?
C35 Ru1 S3 150.40(7) . . ?
C38 Ru1 S3 116.51(7) . . ?
C37 Ru1 S3 98.34(6) . . ?
C36 Ru1 S3 113.08(7) . . ?
P1 Ru1 S3 92.674(19) . . ?
S4 Ru1 S3 73.502(17) . . ?
C39 Ru1 Ni1 140.88(7) . . ?
C35 Ru1 Ni1 105.68(7) . . ?
C38 Ru1 Ni1 126.56(7) . . ?
C37 Ru1 Ni1 89.64(6) . . ?
C36 Ru1 Ni1 77.80(6) . . ?
P1 Ru1 Ni1 127.062(16) . . ?
S4 Ru1 Ni1 48.261(14) . . ?
S3 Ru1 Ni1 48.392(14) . . ?
C7 S1 C9 103.37(10) . . ?
C7 S1 Ni1 112.92(8) . . ?
C9 S1 Ni1 104.42(7) . . ?
C8 S2 C13 105.08(10) . . ?
C8 S2 Ni1 112.83(8) . . ?
C13 S2 Ni1 105.35(7) . . ?
C12 S3 Ni1 102.55(7) . . ?
C12 S3 Ru1 113.53(8) . . ?
Ni1 S3 Ru1 75.767(18) . . ?
C16 S4 Ni1 102.16(7) . . ?
C16 S4 Ru1 113.35(8) . . ?
Ni1 S4 Ru1 75.909(18) . . ?
C23 P1 C17 101.8(5) . . ?
C23' P1 C17' 101.0(2) . . ?
C23' P1 C29' 97.4(4) . . ?
C17' P1 C29' 111.0(3) . . ?
C23 P1 C29 108.6(6) . . ?
C17 P1 C29 97.36(17) . . ?
C23' P1 Ru1 124.0(3) . . ?
C23 P1 Ru1 119.8(5) . . ?
C17 P1 Ru1 115.87(8) . . ?
C17' P1 Ru1 115.87(8) . . ?
C29' P1 Ru1 105.9(2) . . ?
C29 P1 Ru1 110.76(13) . . ?
C2 C1 C6 121.1(2) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 C8 118.6(2) . . ?
C6 C5 C8 121.8(2) . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 118.6(2) . . ?
C5 C6 C7 122.4(2) . . ?
C6 C7 S1 110.73(15) . . ?
C6 C7 H7A 109.5 . . ?
S1 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C5 C8 S2 108.67(14) . . ?
C5 C8 H8A 110.0 . . ?
S2 C8 H8A 110.0 . . ?
C5 C8 H8B 110.0 . . ?
S2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C11 111.23(19) . . ?
C10 C9 C12 110.11(19) . . ?
C11 C9 C12 112.3(2) . . ?
C10 C9 S1 108.96(17) . . ?
C11 C9 S1 111.59(16) . . ?
C12 C9 S1 102.24(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 S3 112.12(15) . . ?
C9 C12 H12A 109.2 . . ?
S3 C12 H12A 109.2 . . ?
C9 C12 H12B 109.2 . . ?
S3 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C15 C13 C14 112.10(19) . . ?
C15 C13 C16 112.53(19) . . ?
C14 C13 C16 110.45(18) . . ?
C15 C13 S2 112.13(16) . . ?
C14 C13 S2 107.88(16) . . ?
C16 C13 S2 101.15(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 S4 111.52(15) . . ?
C13 C16 H16A 109.3 . . ?
S4 C16 H16A 109.3 . . ?
C13 C16 H16B 109.3 . . ?
S4 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 116.1(6) . . ?
C22 C17 P1 119.5(5) . . ?
C18 C17 P1 124.4(4) . . ?
C19 C18 C17 123.1(7) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C20 C19 C18 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.7(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C17 C22 C21 122.1(9) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22' C17' C18' 123.0(8) . . ?
C22' C17' P1 118.7(7) . . ?
C18' C17' P1 117.2(5) . . ?
C17' C18' C19' 117.7(9) . . ?
C17' C18' H18' 121.1 . . ?
C19' C18' H18' 121.1 . . ?
C20' C19' C18' 120.8(8) . . ?
C20' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C19' C20' C21' 120.5(9) . . ?
C19' C20' H20' 119.8 . . ?
C21' C20' H20' 119.8 . . ?
C20' C21' C22' 120.5(12) . . ?
C20' C21' H21' 119.8 . . ?
C22' C21' H21' 119.8 . . ?
C17' C22' C21' 117.5(12) . . ?
C17' C22' H22' 121.3 . . ?
C21' C22' H22' 121.3 . . ?
C24 C23 C28 118.8(10) . . ?
C24 C23 P1 124.5(12) . . ?
C28 C23 P1 116.6(12) . . ?
C23 C24 C25 120.8(10) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.1(11) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 121.8(12) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.8(12) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.6(12) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C24' C23' C28' 118.7(5) . . ?
C24' C23' P1 122.5(6) . . ?
C28' C23' P1 118.8(6) . . ?
C25' C24' C23' 120.1(6) . . ?
C25' C24' H24' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C26' C25' C24' 120.3(5) . . ?
C26' C25' H25' 119.8 . . ?
C24' C25' H25' 119.8 . . ?
C27' C26' C25' 120.0(6) . . ?
C27' C26' H26' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C26' C27' C28' 120.4(6) . . ?
C26' C27' H27' 119.8 . . ?
C28' C27' H27' 119.8 . . ?
C27' C28' C23' 120.5(5) . . ?
C27' C28' H28' 119.8 . . ?
C23' C28' H28' 119.8 . . ?
C30 C29 C34 118.9(4) . . ?
C30 C29 P1 117.1(3) . . ?
C34 C29 P1 123.5(3) . . ?
C29 C30 C31 121.1(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.9(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C30' C29' C34' 119.9(7) . . ?
C30' C29' P1 120.9(6) . . ?
C34' C29' P1 118.7(6) . . ?
C31' C30' C29' 119.7(9) . . ?
C31' C30' H30' 120.1 . . ?
C29' C30' H30' 120.1 . . ?
C32' C31' C30' 120.8(9) . . ?
C32' C31' H31' 119.6 . . ?
C30' C31' H31' 119.6 . . ?
C31' C32' C33' 121.5(8) . . ?
C31' C32' H32' 119.2 . . ?
C33' C32' H32' 119.2 . . ?
C32' C33' C34' 117.8(8) . . ?
C32' C33' H33' 121.1 . . ?
C34' C33' H33' 121.1 . . ?
C29' C34' C33' 120.3(9) . . ?
C29' C34' H34' 119.9 . . ?
C33' C34' H34' 119.9 . . ?
C39 C35 C36 107.2(2) . . ?
C39 C35 Ru1 70.61(13) . . ?
C36 C35 Ru1 72.61(13) . . ?
C39 C35 H35 126.4 . . ?
C36 C35 H35 126.4 . . ?
Ru1 C35 H35 122.1 . . ?
C37 C36 C35 107.6(2) . . ?
C37 C36 Ru1 71.45(13) . . ?
C35 C36 Ru1 69.00(13) . . ?
C37 C36 H36 126.2 . . ?
C35 C36 H36 126.2 . . ?
Ru1 C36 H36 124.9 . . ?
C36 C37 C38 109.1(2) . . ?
C36 C37 Ru1 71.64(14) . . ?
C38 C37 Ru1 70.59(13) . . ?
C36 C37 H37 125.4 . . ?
C38 C37 H37 125.4 . . ?
Ru1 C37 H37 123.9 . . ?
C37 C38 C39 107.6(2) . . ?
C37 C38 Ru1 71.98(13) . . ?
C39 C38 Ru1 69.70(13) . . ?
C37 C38 H38 126.2 . . ?
C39 C38 H38 126.2 . . ?
Ru1 C38 H38 123.7 . . ?
C38 C39 C35 108.5(2) . . ?
C38 C39 Ru1 72.32(13) . . ?
C35 C39 Ru1 71.14(13) . . ?
C38 C39 H39 125.7 . . ?
C35 C39 H39 125.7 . . ?
Ru1 C39 H39 122.4 . . ?
F2 P2 F5 90.2(5) . . ?
F2 P2 F1 89.8(7) . . ?
F5 P2 F1 90.0(5) . . ?
F2 P2 F6 90.8(6) . . ?
F5 P2 F6 179.0(7) . . ?
F1 P2 F6 89.8(5) . . ?
F2 P2 F4 178.7(7) . . ?
F5 P2 F4 90.8(5) . . ?
F1 P2 F4 91.0(7) . . ?
F6 P2 F4 88.3(6) . . ?
F2 P2 F3 90.0(6) . . ?
F5 P2 F3 90.0(5) . . ?
F1 P2 F3 179.8(9) . . ?
F6 P2 F3 90.2(5) . . ?
F4 P2 F3 89.1(7) . . ?
F4' P2' F5' 89.3(6) . . ?
F4' P2' F1' 89.6(8) . . ?
F5' P2' F1' 90.4(6) . . ?
F4' P2' F2' 178.9(8) . . ?
F5' P2' F2' 91.7(6) . . ?
F1' P2' F2' 91.0(7) . . ?
F4' P2' F6' 92.0(7) . . ?
F5' P2' F6' 178.7(9) . . ?
F1' P2' F6' 89.9(6) . . ?
F2' P2' F6' 87.0(7) . . ?
F4' P2' F3' 90.1(8) . . ?
F5' P2' F3' 90.2(6) . . ?
F1' P2' F3' 179.4(9) . . ?
F2' P2' F3' 89.4(7) . . ?
F6' P2' F3' 89.6(6) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 114.6(10) . . ?
C1S C2S H2S1 108.6 . . ?
C3S C2S H2S1 108.6 . . ?
C1S C2S H2S2 108.6 . . ?
C3S C2S H2S2 108.6 . . ?
H2S1 C2S H2S2 107.6 . . ?
C4S C3S C2S 112.1(9) . . ?
C4S C3S H3S1 109.2 . . ?
C2S C3S H3S1 109.2 . . ?
C4S C3S H3S2 109.2 . . ?
C2S C3S H3S2 109.2 . . ?
H3S1 C3S H3S2 107.9 . . ?
C3S C4S C5S 113.5(12) . . ?
C3S C4S H4S1 108.9 . . ?
C5S C4S H4S1 108.9 . . ?
C3S C4S H4S2 108.9 . . ?
C5S C4S H4S2 108.9 . . ?
H4S1 C4S H4S2 107.7 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.9(3) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C3 C4 C5 C8 178.3(2) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
C2 C1 C6 C7 178.4(2) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C8 C5 C6 C1 -177.63(19) . . . . ?
C4 C5 C6 C7 -177.42(19) . . . . ?
C8 C5 C6 C7 3.4(3) . . . . ?
C1 C6 C7 S1 97.6(2) . . . . ?
C5 C6 C7 S1 -83.5(2) . . . . ?
C9 S1 C7 C6 -158.65(16) . . . . ?
Ni1 S1 C7 C6 89.11(16) . . . . ?
C4 C5 C8 S2 -100.1(2) . . . . ?
C6 C5 C8 S2 79.1(2) . . . . ?
C13 S2 C8 C5 152.38(16) . . . . ?
Ni1 S2 C8 C5 -93.36(16) . . . . ?
C7 S1 C9 C10 77.09(17) . . . . ?
Ni1 S1 C9 C10 -164.58(14) . . . . ?
C7 S1 C9 C11 -46.12(18) . . . . ?
Ni1 S1 C9 C11 72.20(16) . . . . ?
C7 S1 C9 C12 -166.38(15) . . . . ?
Ni1 S1 C9 C12 -48.06(15) . . . . ?
C10 C9 C12 S3 172.79(16) . . . . ?
C11 C9 C12 S3 -62.7(2) . . . . ?
S1 C9 C12 S3 57.10(17) . . . . ?
Ni1 S3 C12 C9 -39.65(17) . . . . ?
Ru1 S3 C12 C9 -119.40(15) . . . . ?
C8 S2 C13 C15 46.09(19) . . . . ?
Ni1 S2 C13 C15 -73.29(16) . . . . ?
C8 S2 C13 C14 -77.82(17) . . . . ?
Ni1 S2 C13 C14 162.80(13) . . . . ?
C8 S2 C13 C16 166.21(15) . . . . ?
Ni1 S2 C13 C16 46.83(15) . . . . ?
C15 C13 C16 S4 61.2(2) . . . . ?
C14 C13 C16 S4 -172.72(15) . . . . ?
S2 C13 C16 S4 -58.68(17) . . . . ?
Ni1 S4 C16 C13 43.89(16) . . . . ?
Ru1 S4 C16 C13 123.62(14) . . . . ?
C23 P1 C17 C22 -155.5(7) . . . . ?
C29 P1 C17 C22 93.6(3) . . . . ?
Ru1 P1 C17 C22 -23.7(3) . . . . ?
C23 P1 C17 C18 24.6(7) . . . . ?
C29 P1 C17 C18 -86.3(4) . . . . ?
Ru1 P1 C17 C18 156.4(4) . . . . ?
C22 C17 C18 C19 -0.19(14) . . . . ?
P1 C17 C18 C19 179.7(3) . . . . ?
C17 C18 C19 C20 -0.06(15) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
P1 C17 C22 C21 -179.5(4) . . . . ?
C20 C21 C22 C17 -0.4(4) . . . . ?
C23' P1 C17' C22' -156.4(5) . . . . ?
C29' P1 C17' C22' 101.2(5) . . . . ?
Ru1 P1 C17' C22' -19.6(4) . . . . ?
C23' P1 C17' C18' 35.3(6) . . . . ?
C29' P1 C17' C18' -67.1(5) . . . . ?
Ru1 P1 C17' C18' 172.0(5) . . . . ?
C22' C17' C18' C19' -0.12(15) . . . . ?
P1 C17' C18' C19' 167.7(4) . . . . ?
C17' C18' C19' C20' -0.02(15) . . . . ?
C18' C19' C20' C21' 0.0(3) . . . . ?
C19' C20' C21' C22' 0.2(4) . . . . ?
C18' C17' C22' C21' 0.3(3) . . . . ?
P1 C17' C22' C21' -167.3(4) . . . . ?
C20' C21' C22' C17' -0.4(4) . . . . ?
C17 P1 C23 C24 -106.1(9) . . . . ?
C29 P1 C23 C24 -4.1(10) . . . . ?
Ru1 P1 C23 C24 124.6(8) . . . . ?
C17 P1 C23 C28 71.0(6) . . . . ?
C29 P1 C23 C28 173.0(6) . . . . ?
Ru1 P1 C23 C28 -58.4(8) . . . . ?
C28 C23 C24 C25 -0.02(14) . . . . ?
P1 C23 C24 C25 177.0(10) . . . . ?
C23 C24 C25 C26 -0.02(14) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
P1 C23 C28 C27 -177.2(10) . . . . ?
C17' P1 C23' C24' -96.3(4) . . . . ?
C29' P1 C23' C24' 16.8(5) . . . . ?
Ru1 P1 C23' C24' 131.8(3) . . . . ?
C17' P1 C23' C28' 81.2(4) . . . . ?
C29' P1 C23' C28' -165.7(4) . . . . ?
Ru1 P1 C23' C28' -50.7(4) . . . . ?
C28' C23' C24' C25' -0.07(13) . . . . ?
P1 C23' C24' C25' 177.4(5) . . . . ?
C23' C24' C25' C26' 0.01(14) . . . . ?
C24' C25' C26' C27' -0.1(3) . . . . ?
C25' C26' C27' C28' 0.2(4) . . . . ?
C26' C27' C28' C23' -0.3(4) . . . . ?
C24' C23' C28' C27' 0.2(3) . . . . ?
P1 C23' C28' C27' -177.4(5) . . . . ?
C23 P1 C29 C30 74.6(5) . . . . ?
C17 P1 C29 C30 179.67(19) . . . . ?
Ru1 P1 C29 C30 -59.0(2) . . . . ?
C23 P1 C29 C34 -113.5(6) . . . . ?
C17 P1 C29 C34 -8.4(3) . . . . ?
Ru1 P1 C29 C34 112.9(2) . . . . ?
C34 C29 C30 C31 -0.34(13) . . . . ?
P1 C29 C30 C31 171.9(3) . . . . ?
C29 C30 C31 C32 -0.20(14) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C29 -0.6(4) . . . . ?
C30 C29 C34 C33 0.7(3) . . . . ?
P1 C29 C34 C33 -171.1(3) . . . . ?
C23' P1 C29' C30' 64.5(4) . . . . ?
C17' P1 C29' C30' 169.3(3) . . . . ?
Ru1 P1 C29' C30' -64.1(4) . . . . ?
C23' P1 C29' C34' -124.2(4) . . . . ?
C17' P1 C29' C34' -19.4(4) . . . . ?
Ru1 P1 C29' C34' 107.2(3) . . . . ?
C34' C29' C30' C31' -0.17(14) . . . . ?
P1 C29' C30' C31' 171.0(5) . . . . ?
C29' C30' C31' C32' -0.07(15) . . . . ?
C30' C31' C32' C33' 0.1(3) . . . . ?
C31' C32' C33' C34' 0.1(4) . . . . ?
C30' C29' C34' C33' 0.4(3) . . . . ?
P1 C29' C34' C33' -171.0(5) . . . . ?
C32' C33' C34' C29' -0.3(4) . . . . ?
C39 C35 C36 C37 1.2(3) . . . . ?
Ru1 C35 C36 C37 -61.38(16) . . . . ?
C39 C35 C36 Ru1 62.54(16) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
Ru1 C36 C37 C38 -60.94(16) . . . . ?
C35 C36 C37 Ru1 59.81(16) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
Ru1 C37 C38 C39 -60.94(16) . . . . ?
C36 C37 C38 Ru1 61.59(17) . . . . ?
C37 C38 C39 C35 0.1(3) . . . . ?
Ru1 C38 C39 C35 -62.32(16) . . . . ?
C37 C38 C39 Ru1 62.41(16) . . . . ?
C36 C35 C39 C38 -0.8(3) . . . . ?
Ru1 C35 C39 C38 63.08(16) . . . . ?
C36 C35 C39 Ru1 -63.85(16) . . . . ?
C1S C2S C3S C4S -178.4(8) . . . . ?
C2S C3S C4S C5S 176.3(12) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_xs1177a
_database_code_depnum_ccdc_archive 'CCDC 1561283'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-20 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         '2(C39 H44 Ni P Ru S2 Se2), 2(F6 P), C5 H12'
_chemical_formula_sum            'C83 H100 F12 Ni2 P4 Ru2 S4 Se4'
_chemical_formula_weight         2213.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   10.4311(2)
_cell_length_b                   13.7933(3)
_cell_length_c                   17.0273(3)
_cell_angle_alpha                71.685(2)
_cell_angle_beta                 86.5782(17)
_cell_angle_gamma                69.258(2)
_cell_volume                     2171.35(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    13662
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      72.14

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.342
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            27022
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         71.880
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8480
_reflns_number_gt                7577
_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 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0349P)²+1.6379P] 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         8480
_refine_ls_number_parameters     719
_refine_ls_number_restraints     851
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.064
_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
Ni1 Ni 0.47743(4) 0.10655(3) 0.20208(3) 0.01808(10) Uani 1 1 d . . . . .
Ru1 Ru 0.43603(2) -0.09968(2) 0.22667(2) 0.01826(6) Uani 1 1 d . . . . .
S1 S 0.29886(6) 0.24671(5) 0.13647(4) 0.01925(12) Uani 1 1 d . . . . .
S2 S 0.61740(6) 0.14112(5) 0.10527(4) 0.01877(12) Uani 1 1 d . . . . .
Se1 Se 0.33940(3) 0.04213(2) 0.30018(2) 0.01983(7) Uani 1 1 d . . . . .
Se2 Se 0.63989(3) -0.06242(2) 0.26574(2) 0.01987(7) Uani 1 1 d . . . . .
P1 P 0.46517(7) -0.24225(5) 0.34889(4) 0.02042(13) Uani 1 1 d D . . . .
C1 C 0.2978(3) 0.4711(2) -0.0443(2) 0.0261(6) Uani 1 1 d . . . . .
H1 H 0.2022 0.5003 -0.0373 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3474(3) 0.4990(2) -0.12260(19) 0.0275(6) Uani 1 1 d . . . . .
H2 H 0.2857 0.5466 -0.1689 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4872(3) 0.4572(2) -0.13322(18) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.5217 0.4772 -0.1865 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5761(3) 0.3859(2) -0.06539(19) 0.0245(6) Uani 1 1 d . . . . .
H4 H 0.6716 0.3567 -0.0728 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5278(3) 0.3568(2) 0.01280(18) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.3872(3) 0.4005(2) 0.02415(18) 0.0226(5) Uani 1 1 d . . . . .
C7 C 0.3290(3) 0.3763(2) 0.10802(19) 0.0240(6) Uani 1 1 d . . . . .
H7A H 0.2414 0.4362 0.1076 0.029 Uiso 1 1 calc R U . . .
H7B H 0.3937 0.3727 0.1500 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6280(3) 0.2769(2) 0.08404(18) 0.0230(5) Uani 1 1 d . . . . .
H8A H 0.6059 0.3008 0.1339 0.028 Uiso 1 1 calc R U . . .
H8B H 0.7224 0.2742 0.0699 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1639(3) 0.2642(2) 0.21251(17) 0.0219(5) Uani 1 1 d . . . . .
C10 C 0.0265(3) 0.3418(2) 0.16521(19) 0.0272(6) Uani 1 1 d . . . . .
H10A H -0.0472 0.3465 0.2039 0.041 Uiso 1 1 calc R U . . .
H10B H 0.0075 0.3139 0.1226 0.041 Uiso 1 1 calc R U . . .
H10C H 0.0314 0.4145 0.1389 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1998(3) 0.3074(2) 0.27702(19) 0.0274(6) Uani 1 1 d . . . . .
H11A H 0.1325 0.3077 0.3197 0.041 Uiso 1 1 calc R U . . .
H11B H 0.1983 0.3820 0.2502 0.041 Uiso 1 1 calc R U . . .
H11C H 0.2917 0.2604 0.3026 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1591(3) 0.1502(2) 0.24930(18) 0.0236(5) Uani 1 1 d . . . . .
H12A H 0.1299 0.1285 0.2052 0.028 Uiso 1 1 calc R U . . .
H12B H 0.0901 0.1507 0.2918 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7942(3) 0.0453(2) 0.14436(18) 0.0225(5) Uani 1 1 d . . . . .
C14 C 0.8846(3) 0.0448(2) 0.07067(19) 0.0270(6) Uani 1 1 d . . . . .
H14A H 0.8920 0.1170 0.0463 0.040 Uiso 1 1 calc R U . . .
H14B H 0.8437 0.0272 0.0290 0.040 Uiso 1 1 calc R U . . .
H14C H 0.9763 -0.0101 0.0893 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8511(3) 0.0746(2) 0.21059(19) 0.0273(6) Uani 1 1 d . . . . .
H15A H 0.9396 0.0178 0.2340 0.041 Uiso 1 1 calc R U . . .
H15B H 0.7865 0.0800 0.2546 0.041 Uiso 1 1 calc R U . . .
H15C H 0.8637 0.1448 0.1858 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7727(3) -0.0642(2) 0.17867(17) 0.0224(5) Uani 1 1 d . . . . .
H16A H 0.8617 -0.1227 0.2017 0.027 Uiso 1 1 calc R U . . .
H16B H 0.7392 -0.0808 0.1330 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6314(3) -0.3541(2) 0.36747(18) 0.0255(5) Uani 0.46(4) 1 d D U P A 1
C18 C 0.6918(15) -0.4237(10) 0.4461(7) 0.032(2) Uani 0.46(4) 1 d D U P A 1
H18 H 0.6462 -0.4116 0.4940 0.038 Uiso 0.46(4) 1 calc R U P A 1
C19 C 0.8164(16) -0.5098(11) 0.4558(10) 0.036(3) Uani 0.46(4) 1 d D U P A 1
H19 H 0.8549 -0.5555 0.5098 0.044 Uiso 0.46(4) 1 calc R U P A 1
C20 C 0.8847(16) -0.5288(14) 0.3862(11) 0.037(2) Uani 0.46(4) 1 d D U P A 1
H20 H 0.9699 -0.5874 0.3921 0.044 Uiso 0.46(4) 1 calc R U P A 1
C21 C 0.8266(16) -0.4610(14) 0.3081(11) 0.0271(19) Uani 0.46(4) 1 d D U P A 1
H21 H 0.8721 -0.4733 0.2602 0.032 Uiso 0.46(4) 1 calc R U P A 1
C22 C 0.7033(15) -0.3758(13) 0.2994(9) 0.0245(19) Uani 0.46(4) 1 d D U P A 1
H22 H 0.6659 -0.3303 0.2452 0.029 Uiso 0.46(4) 1 calc R U P A 1
C17' C 0.6314(3) -0.3541(2) 0.36747(18) 0.0255(5) Uani 0.54(4) 1 d D U P A 2
C18' C 0.6661(14) -0.4320(8) 0.4457(6) 0.0301(18) Uani 0.54(4) 1 d D U P A 2
H18' H 0.6082 -0.4232 0.4901 0.036 Uiso 0.54(4) 1 calc R U P A 2
C19' C 0.7860(15) -0.5228(10) 0.4584(8) 0.038(2) Uani 0.54(4) 1 d D U P A 2
H19' H 0.8101 -0.5760 0.5116 0.045 Uiso 0.54(4) 1 calc R U P A 2
C20' C 0.8700(15) -0.5358(12) 0.3939(10) 0.040(2) Uani 0.54(4) 1 d D U P A 2
H20' H 0.9518 -0.5981 0.4030 0.048 Uiso 0.54(4) 1 calc R U P A 2
C21' C 0.8361(15) -0.4586(13) 0.3159(10) 0.035(3) Uani 0.54(4) 1 d D U P A 2
H21' H 0.8946 -0.4684 0.2719 0.042 Uiso 0.54(4) 1 calc R U P A 2
C22' C 0.7167(13) -0.3668(12) 0.3018(7) 0.0229(17) Uani 0.54(4) 1 d D U P A 2
H22' H 0.6935 -0.3136 0.2485 0.028 Uiso 0.54(4) 1 calc R U P A 2
C23 C 0.444(2) -0.2150(17) 0.4487(7) 0.0235(8) Uani 0.30(3) 1 d D U P A 1
C24 C 0.350(2) -0.2436(15) 0.5042(11) 0.031(3) Uani 0.30(3) 1 d D U P A 1
H24 H 0.2937 -0.2781 0.4912 0.037 Uiso 0.30(3) 1 calc R U P A 1
C25 C 0.3397(19) -0.2213(18) 0.5787(11) 0.038(3) Uani 0.30(3) 1 d D U P A 1
H25 H 0.2762 -0.2403 0.6173 0.045 Uiso 0.30(3) 1 calc R U P A 1
C26 C 0.423(2) -0.1710(16) 0.5959(13) 0.036(3) Uani 0.30(3) 1 d D U P A 1
H26 H 0.4155 -0.1558 0.6470 0.043 Uiso 0.30(3) 1 calc R U P A 1
C27 C 0.516(3) -0.1420(18) 0.5421(14) 0.032(3) Uani 0.30(3) 1 d D U P A 1
H27 H 0.5721 -0.1075 0.5556 0.039 Uiso 0.30(3) 1 calc R U P A 1
C28 C 0.527(3) -0.164(2) 0.4672(14) 0.0273(11) Uani 0.30(3) 1 d D U P A 1
H28 H 0.5907 -0.1453 0.4289 0.033 Uiso 0.30(3) 1 calc R U P A 1
C23' C 0.4418(10) -0.2239(8) 0.4521(4) 0.0235(8) Uani 0.70(3) 1 d D U P A 2
C24' C 0.3638(8) -0.2716(9) 0.5113(5) 0.0295(14) Uani 0.70(3) 1 d D U P A 2
H24' H 0.3178 -0.3135 0.4981 0.035 Uiso 0.70(3) 1 calc R U P A 2
C25' C 0.3539(8) -0.2575(9) 0.5891(5) 0.0357(15) Uani 0.70(3) 1 d D U P A 2
H25' H 0.3010 -0.2901 0.6287 0.043 Uiso 0.70(3) 1 calc R U P A 2
C26' C 0.4192(8) -0.1973(8) 0.6101(5) 0.0367(17) Uani 0.70(3) 1 d D U P A 2
H26' H 0.4113 -0.1884 0.6635 0.044 Uiso 0.70(3) 1 calc R U P A 2
C27' C 0.4963(10) -0.1500(8) 0.5526(6) 0.0324(17) Uani 0.70(3) 1 d D U P A 2
H27' H 0.5419 -0.1083 0.5664 0.039 Uiso 0.70(3) 1 calc R U P A 2
C28' C 0.5075(10) -0.1633(9) 0.4743(6) 0.0273(11) Uani 0.70(3) 1 d D U P A 2
H28' H 0.5609 -0.1304 0.4353 0.033 Uiso 0.70(3) 1 calc R U P A 2
C29 C 0.3533(6) -0.3189(5) 0.3465(4) 0.0277(11) Uani 0.662(9) 1 d D U P A 1
C30 C 0.2118(7) -0.2625(6) 0.3343(3) 0.0322(14) Uani 0.662(9) 1 d D U P A 1
H30 H 0.1761 -0.1889 0.3343 0.039 Uiso 0.662(9) 1 calc R U P A 1
C31 C 0.1218(7) -0.3112(7) 0.3223(3) 0.0378(15) Uani 0.662(9) 1 d D U P A 1
H31 H 0.0258 -0.2713 0.3142 0.045 Uiso 0.662(9) 1 calc R U P A 1
C32 C 0.1732(8) -0.4180(6) 0.3221(3) 0.0375(14) Uani 0.662(9) 1 d D U P A 1
H32 H 0.1123 -0.4518 0.3137 0.045 Uiso 0.662(9) 1 calc R U P A 1
C33 C 0.3141(8) -0.4769(6) 0.3343(3) 0.0349(13) Uani 0.662(9) 1 d D U P A 1
H33 H 0.3491 -0.5506 0.3343 0.042 Uiso 0.662(9) 1 calc R U P A 1
C34 C 0.4031(7) -0.4276(5) 0.3466(3) 0.0282(12) Uani 0.662(9) 1 d D U P A 1
H34 H 0.4989 -0.4680 0.3551 0.034 Uiso 0.662(9) 1 calc R U P A 1
C29' C 0.3283(11) -0.2966(10) 0.3461(8) 0.0277(11) Uani 0.338(9) 1 d D U P A 2
C30' C 0.1920(12) -0.2289(11) 0.3461(7) 0.032(2) Uani 0.338(9) 1 d D U P A 2
H30' H 0.1713 -0.1598 0.3540 0.038 Uiso 0.338(9) 1 calc R U P A 2
C31' C 0.0865(12) -0.2642(12) 0.3345(6) 0.036(2) Uani 0.338(9) 1 d D U P A 2
H31' H -0.0069 -0.2196 0.3344 0.044 Uiso 0.338(9) 1 calc R U P A 2
C32' C 0.1197(15) -0.3645(13) 0.3233(5) 0.040(3) Uani 0.338(9) 1 d D U P A 2
H32' H 0.0473 -0.3878 0.3154 0.048 Uiso 0.338(9) 1 calc R U P A 2
C33' C 0.2527(16) -0.4326(12) 0.3230(6) 0.036(2) Uani 0.338(9) 1 d D U P A 2
H33' H 0.2724 -0.5015 0.3151 0.043 Uiso 0.338(9) 1 calc R U P A 2
C34' C 0.3582(14) -0.3970(11) 0.3348(7) 0.036(2) Uani 0.338(9) 1 d D U P A 2
H34' H 0.4512 -0.4424 0.3349 0.043 Uiso 0.338(9) 1 calc R U P A 2
C35 C 0.5060(3) -0.1438(3) 0.11576(18) 0.0315(7) Uani 1 1 d . . . . .
H35 H 0.6005 -0.1758 0.1072 0.038 Uiso 1 1 calc R U . . .
C36 C 0.4261(4) -0.0286(3) 0.09027(17) 0.0295(6) Uani 1 1 d . . . . .
H36 H 0.4579 0.0290 0.0617 0.035 Uiso 1 1 calc R U . . .
C37 C 0.2927(3) -0.0178(2) 0.11557(17) 0.0290(6) Uani 1 1 d . . . . .
H37 H 0.2181 0.0494 0.1069 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2864(3) -0.1224(3) 0.15600(19) 0.0304(6) Uani 1 1 d . . . . .
H38 H 0.2081 -0.1380 0.1792 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4195(4) -0.2002(2) 0.15543(18) 0.0296(7) Uani 1 1 d . . . . .
H39 H 0.4453 -0.2773 0.1780 0.036 Uiso 1 1 calc R U . . .
P2 P 0.9879(7) -0.3019(6) 0.0814(4) 0.0226(4) Uani 0.72(3) 1 d D U P B 1
F1 F 0.8742(9) -0.1925(6) 0.0249(7) 0.0387(15) Uani 0.72(3) 1 d D U P B 1
F2 F 0.9224(14) -0.3741(10) 0.0525(9) 0.045(2) Uani 0.72(3) 1 d D U P B 1
F3 F 1.1023(11) -0.4121(5) 0.1385(6) 0.0344(13) Uani 0.72(3) 1 d D U P B 1
F4 F 1.0571(14) -0.2317(9) 0.1106(8) 0.0358(18) Uani 0.72(3) 1 d D U P B 1
F5 F 0.8911(12) -0.3015(7) 0.1574(6) 0.0428(17) Uani 0.72(3) 1 d D U P B 1
F6 F 1.0858(11) -0.3015(10) 0.0047(6) 0.0343(15) Uani 0.72(3) 1 d D U P B 1
P2' P 0.9832(17) -0.3055(14) 0.0779(10) 0.0226(4) Uani 0.28(3) 1 d D U P B 2
F1' F 0.895(2) -0.2008(16) 0.0048(14) 0.036(3) Uani 0.28(3) 1 d D U P B 2
F2' F 0.934(3) -0.382(2) 0.0427(19) 0.034(3) Uani 0.28(3) 1 d D U P B 2
F3' F 1.073(2) -0.4106(16) 0.1505(11) 0.0344(13) Uani 0.28(3) 1 d D U P B 2
F4' F 1.035(3) -0.229(2) 0.111(2) 0.036(4) Uani 0.28(3) 1 d D U P B 2
F5' F 0.858(2) -0.2880(18) 0.1368(15) 0.038(3) Uani 0.28(3) 1 d D U P B 2
F6' F 1.111(2) -0.325(2) 0.0200(14) 0.031(3) Uani 0.28(3) 1 d D U P B 2
C1S C 0.8969(15) -0.1535(15) 0.4644(9) 0.110(5) Uani 0.5 1 d D U P C -1
H1S1 H 0.8210 -0.0971 0.4263 0.165 Uiso 0.5 1 calc R U P C -1
H1S2 H 0.8674 -0.2138 0.4963 0.165 Uiso 0.5 1 calc R U P C -1
H1S3 H 0.9753 -0.1808 0.4326 0.165 Uiso 0.5 1 calc R U P C -1
C2S C 0.9382(16) -0.1057(14) 0.5225(8) 0.091(4) Uani 0.5 1 d D U P C -1
H2S1 H 1.0061 -0.1654 0.5652 0.109 Uiso 0.5 1 calc R U P C -1
H2S2 H 0.8564 -0.0735 0.5511 0.109 Uiso 0.5 1 calc R U P C -1
C3S C 1.000(2) -0.0188(19) 0.4807(9) 0.099(5) Uani 0.5 1 d D U P C -1
H3S1 H 1.0826 -0.0503 0.4528 0.118 Uiso 0.5 1 calc R U P C -1
H3S2 H 0.9323 0.0419 0.4382 0.118 Uiso 0.5 1 calc R U P C -1
C4S C 1.037(2) 0.024(2) 0.5439(12) 0.118(6) Uani 0.5 1 d D U P C -1
H4S1 H 1.0975 -0.0372 0.5891 0.142 Uiso 0.5 1 calc R U P C -1
H4S2 H 0.9526 0.0615 0.5683 0.142 Uiso 0.5 1 calc R U P C -1
C5S C 1.110(2) 0.1040(18) 0.5043(12) 0.110(6) Uani 0.5 1 d D U P C -1
H5S1 H 1.1817 0.0726 0.4704 0.166 Uiso 0.5 1 calc R U P C -1
H5S2 H 1.1510 0.1183 0.5477 0.166 Uiso 0.5 1 calc R U P C -1
H5S3 H 1.0433 0.1725 0.4693 0.166 Uiso 0.5 1 calc R U P C -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1881(8) . ?
Ni1 S1 2.1898(8) . ?
Ni1 Se2 2.3050(5) . ?
Ni1 Se1 2.3107(5) . ?
Ni1 Ru1 2.9246(5) . ?
Ru1 C39 2.163(3) . ?
Ru1 C35 2.171(3) . ?
Ru1 C38 2.189(3) . ?
Ru1 C37 2.211(3) . ?
Ru1 C36 2.212(3) . ?
Ru1 P1 2.3174(7) . ?
Ru1 Se2 2.5271(3) . ?
Ru1 Se1 2.5298(3) . ?
S1 C7 1.834(3) . ?
S1 C9 1.859(3) . ?
S2 C8 1.835(3) . ?
S2 C13 1.860(3) . ?
Se1 C12 1.977(3) . ?
Se2 C16 1.968(3) . ?
P1 C17' 1.830(3) . ?
P1 C17 1.830(3) . ?
P1 C23 1.838(8) . ?
P1 C29 1.841(4) . ?
P1 C29' 1.841(7) . ?
P1 C23' 1.842(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.397(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(4) . ?
C5 C8 1.508(4) . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C12 1.516(4) . ?
C9 C11 1.524(4) . ?
C9 C10 1.536(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.524(4) . ?
C13 C14 1.524(4) . ?
C13 C16 1.531(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.397(11) . ?
C17 C18 1.405(10) . ?
C18 C19 1.391(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C17' C18' 1.394(9) . ?
C17' C22' 1.403(9) . ?
C18' C19' 1.389(9) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.379(10) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.386(10) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.392(10) . ?
C21' H21' 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C28 1.390(14) . ?
C23 C24 1.391(14) . ?
C24 C25 1.386(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(15) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C23' C28' 1.396(7) . ?
C23' C24' 1.405(7) . ?
C24' C25' 1.392(7) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.378(8) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.381(8) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.394(7) . ?
C27' H27' 0.9500 . ?
C28' H28' 0.9500 . ?
C29 C30 1.396(7) . ?
C29 C34 1.402(7) . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C29' C34' 1.381(13) . ?
C29' C30' 1.398(13) . ?
C30' C31' 1.398(13) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.374(15) . ?
C31' H31' 0.9500 . ?
C32' C33' 1.373(15) . ?
C32' H32' 0.9500 . ?
C33' C34' 1.401(13) . ?
C33' H33' 0.9500 . ?
C34' H34' 0.9500 . ?
C35 C39 1.404(5) . ?
C35 C36 1.441(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.424(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P2 F2 1.590(6) . ?
P2 F5 1.593(5) . ?
P2 F4 1.596(6) . ?
P2 F1 1.602(5) . ?
P2 F6 1.609(6) . ?
P2 F3 1.613(5) . ?
P2' F4' 1.592(13) . ?
P2' F2' 1.595(13) . ?
P2' F5' 1.596(13) . ?
P2' F1' 1.596(13) . ?
P2' F3' 1.600(13) . ?
P2' F6' 1.608(13) . ?
C1S C2S 1.504(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.519(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.511(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.516(10) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?

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
S2 Ni1 S1 94.24(3) . . ?
S2 Ni1 Se2 90.52(2) . . ?
S1 Ni1 Se2 167.74(3) . . ?
S2 Ni1 Se1 170.32(3) . . ?
S1 Ni1 Se1 90.73(2) . . ?
Se2 Ni1 Se1 83.024(17) . . ?
S2 Ni1 Ru1 114.03(2) . . ?
S1 Ni1 Ru1 111.50(2) . . ?
Se2 Ni1 Ru1 56.304(12) . . ?
Se1 Ni1 Ru1 56.333(12) . . ?
C39 Ru1 C35 37.81(12) . . ?
C39 Ru1 C38 38.20(12) . . ?
C35 Ru1 C38 63.50(12) . . ?
C39 Ru1 C37 62.96(11) . . ?
C35 Ru1 C37 62.91(12) . . ?
C38 Ru1 C37 37.47(11) . . ?
C39 Ru1 C36 63.46(11) . . ?
C35 Ru1 C36 38.39(12) . . ?
C38 Ru1 C36 62.96(11) . . ?
C37 Ru1 C36 36.98(12) . . ?
C39 Ru1 P1 90.91(8) . . ?
C35 Ru1 P1 116.70(9) . . ?
C38 Ru1 P1 101.21(8) . . ?
C37 Ru1 P1 137.24(9) . . ?
C36 Ru1 P1 153.66(8) . . ?
C39 Ru1 Se2 131.33(9) . . ?
C35 Ru1 Se2 100.35(9) . . ?
C38 Ru1 Se2 162.51(9) . . ?
C37 Ru1 Se2 130.76(8) . . ?
C36 Ru1 Se2 100.42(8) . . ?
P1 Ru1 Se2 91.999(19) . . ?
C39 Ru1 Se1 153.89(9) . . ?
C35 Ru1 Se1 150.90(9) . . ?
C38 Ru1 Se1 115.96(9) . . ?
C37 Ru1 Se1 98.29(8) . . ?
C36 Ru1 Se1 113.35(8) . . ?
P1 Ru1 Se1 92.271(19) . . ?
Se2 Ru1 Se1 74.449(10) . . ?
C39 Ru1 Ni1 139.74(8) . . ?
C35 Ru1 Ni1 105.13(9) . . ?
C38 Ru1 Ni1 125.41(8) . . ?
C37 Ru1 Ni1 88.45(8) . . ?
C36 Ru1 Ni1 76.60(8) . . ?
P1 Ru1 Ni1 127.90(2) . . ?
Se2 Ru1 Ni1 49.363(11) . . ?
Se1 Ru1 Ni1 49.479(11) . . ?
C7 S1 C9 102.67(13) . . ?
C7 S1 Ni1 112.83(9) . . ?
C9 S1 Ni1 106.71(9) . . ?
C8 S2 C13 104.15(12) . . ?
C8 S2 Ni1 113.03(9) . . ?
C13 S2 Ni1 107.96(9) . . ?
C12 Se1 Ni1 98.54(8) . . ?
C12 Se1 Ru1 111.82(8) . . ?
Ni1 Se1 Ru1 74.188(14) . . ?
C16 Se2 Ni1 98.33(8) . . ?
C16 Se2 Ru1 111.26(8) . . ?
Ni1 Se2 Ru1 74.334(14) . . ?
C17 P1 C23 101.9(7) . . ?
C17 P1 C29 99.0(2) . . ?
C23 P1 C29 106.6(8) . . ?
C17' P1 C29' 109.0(4) . . ?
C17' P1 C23' 100.6(3) . . ?
C29' P1 C23' 99.4(5) . . ?
C17' P1 Ru1 116.05(9) . . ?
C17 P1 Ru1 116.05(9) . . ?
C23 P1 Ru1 119.9(7) . . ?
C29 P1 Ru1 110.98(19) . . ?
C29' P1 Ru1 106.5(4) . . ?
C23' P1 Ru1 123.6(3) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C8 119.0(2) . . ?
C6 C5 C8 121.3(3) . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 118.5(3) . . ?
C5 C6 C7 122.3(3) . . ?
C6 C7 S1 111.35(19) . . ?
C6 C7 H7A 109.4 . . ?
S1 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
S1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C5 C8 S2 109.25(18) . . ?
C5 C8 H8A 109.8 . . ?
S2 C8 H8A 109.8 . . ?
C5 C8 H8B 109.8 . . ?
S2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C12 C9 C11 113.0(2) . . ?
C12 C9 C10 109.5(2) . . ?
C11 C9 C10 111.0(2) . . ?
C12 C9 S1 102.99(18) . . ?
C11 C9 S1 111.45(19) . . ?
C10 C9 S1 108.56(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 Se1 111.91(18) . . ?
C9 C12 H12A 109.2 . . ?
Se1 C12 H12A 109.2 . . ?
C9 C12 H12B 109.2 . . ?
Se1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C15 C13 C14 111.9(2) . . ?
C15 C13 C16 112.4(2) . . ?
C14 C13 C16 109.9(2) . . ?
C15 C13 S2 111.98(19) . . ?
C14 C13 S2 108.23(19) . . ?
C16 C13 S2 101.90(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 Se2 111.65(18) . . ?
C13 C16 H16A 109.3 . . ?
Se2 C16 H16A 109.3 . . ?
C13 C16 H16B 109.3 . . ?
Se2 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C18 116.4(9) . . ?
C22 C17 P1 118.7(7) . . ?
C18 C17 P1 124.9(6) . . ?
C19 C18 C17 122.0(10) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 119.8(11) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.0(12) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.5(13) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 122.2(12) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C18' C17' C22' 120.4(7) . . ?
C18' C17' P1 119.1(5) . . ?
C22' C17' P1 120.2(6) . . ?
C19' C18' C17' 119.6(8) . . ?
C19' C18' H18' 120.2 . . ?
C17' C18' H18' 120.2 . . ?
C20' C19' C18' 120.2(9) . . ?
C20' C19' H19' 119.9 . . ?
C18' C19' H19' 119.9 . . ?
C19' C20' C21' 120.5(10) . . ?
C19' C20' H20' 119.8 . . ?
C21' C20' H20' 119.8 . . ?
C20' C21' C22' 120.4(11) . . ?
C20' C21' H21' 119.8 . . ?
C22' C21' H21' 119.8 . . ?
C21' C22' C17' 118.9(10) . . ?
C21' C22' H22' 120.5 . . ?
C17' C22' H22' 120.5 . . ?
C28 C23 C24 120.8(13) . . ?
C28 C23 P1 116.9(16) . . ?
C24 C23 P1 122.3(15) . . ?
C25 C24 C23 119.3(13) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C26 C25 C24 119.0(13) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 122.6(15) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 118.5(16) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 119.7(15) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28' C23' C24' 117.9(5) . . ?
C28' C23' P1 119.3(7) . . ?
C24' C23' P1 122.8(6) . . ?
C25' C24' C23' 120.0(6) . . ?
C25' C24' H24' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C26' C25' C24' 121.5(6) . . ?
C26' C25' H25' 119.3 . . ?
C24' C25' H25' 119.3 . . ?
C25' C26' C27' 119.2(6) . . ?
C25' C26' H26' 120.4 . . ?
C27' C26' H26' 120.4 . . ?
C26' C27' C28' 120.1(6) . . ?
C26' C27' H27' 119.9 . . ?
C28' C27' H27' 119.9 . . ?
C27' C28' C23' 121.4(6) . . ?
C27' C28' H28' 119.3 . . ?
C23' C28' H28' 119.3 . . ?
C30 C29 C34 117.9(5) . . ?
C30 C29 P1 118.3(4) . . ?
C34 C29 P1 123.4(4) . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 119.3(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C34' C29' C30' 120.4(9) . . ?
C34' C29' P1 120.8(9) . . ?
C30' C29' P1 118.4(9) . . ?
C29' C30' C31' 119.1(11) . . ?
C29' C30' H30' 120.5 . . ?
C31' C30' H30' 120.5 . . ?
C32' C31' C30' 119.1(11) . . ?
C32' C31' H31' 120.5 . . ?
C30' C31' H31' 120.5 . . ?
C33' C32' C31' 123.0(11) . . ?
C33' C32' H32' 118.5 . . ?
C31' C32' H32' 118.5 . . ?
C32' C33' C34' 117.8(11) . . ?
C32' C33' H33' 121.1 . . ?
C34' C33' H33' 121.1 . . ?
C29' C34' C33' 120.7(11) . . ?
C29' C34' H34' 119.7 . . ?
C33' C34' H34' 119.7 . . ?
C39 C35 C36 107.9(3) . . ?
C39 C35 Ru1 70.79(17) . . ?
C36 C35 Ru1 72.34(16) . . ?
C39 C35 H35 126.0 . . ?
C36 C35 H35 126.0 . . ?
Ru1 C35 H35 122.5 . . ?
C37 C36 C35 107.0(3) . . ?
C37 C36 Ru1 71.49(16) . . ?
C35 C36 Ru1 69.27(16) . . ?
C37 C36 H36 126.5 . . ?
C35 C36 H36 126.5 . . ?
Ru1 C36 H36 124.4 . . ?
C36 C37 C38 109.4(3) . . ?
C36 C37 Ru1 71.53(17) . . ?
C38 C37 Ru1 70.39(16) . . ?
C36 C37 H37 125.3 . . ?
C38 C37 H37 125.3 . . ?
Ru1 C37 H37 124.3 . . ?
C37 C38 C39 107.2(3) . . ?
C37 C38 Ru1 72.13(17) . . ?
C39 C38 Ru1 69.92(16) . . ?
C37 C38 H38 126.4 . . ?
C39 C38 H38 126.4 . . ?
Ru1 C38 H38 123.2 . . ?
C35 C39 C38 108.4(3) . . ?
C35 C39 Ru1 71.40(16) . . ?
C38 C39 Ru1 71.88(16) . . ?
C35 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
Ru1 C39 H39 122.6 . . ?
F2 P2 F5 90.6(5) . . ?
F2 P2 F4 178.7(6) . . ?
F5 P2 F4 90.1(5) . . ?
F2 P2 F1 90.5(5) . . ?
F5 P2 F1 90.1(4) . . ?
F4 P2 F1 90.6(5) . . ?
F2 P2 F6 89.8(5) . . ?
F5 P2 F6 179.6(6) . . ?
F4 P2 F6 89.5(5) . . ?
F1 P2 F6 89.8(4) . . ?
F2 P2 F3 89.5(5) . . ?
F5 P2 F3 89.9(4) . . ?
F4 P2 F3 89.4(5) . . ?
F1 P2 F3 179.9(7) . . ?
F6 P2 F3 90.3(4) . . ?
F4' P2' F2' 178.6(16) . . ?
F4' P2' F5' 89.1(13) . . ?
F2' P2' F5' 92.2(13) . . ?
F4' P2' F1' 89.3(13) . . ?
F2' P2' F1' 90.2(12) . . ?
F5' P2' F1' 90.9(10) . . ?
F4' P2' F3' 90.7(13) . . ?
F2' P2' F3' 89.9(13) . . ?
F5' P2' F3' 89.8(10) . . ?
F1' P2' F3' 179.3(14) . . ?
F4' P2' F6' 90.8(13) . . ?
F2' P2' F6' 87.9(13) . . ?
F5' P2' F6' 179.0(14) . . ?
F1' P2' F6' 90.1(10) . . ?
F3' P2' F6' 89.1(10) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 114.3(12) . . ?
C1S C2S H2S1 108.7 . . ?
C3S C2S H2S1 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
C3S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
C4S C3S C2S 110.3(11) . . ?
C4S C3S H3S1 109.6 . . ?
C2S C3S H3S1 109.6 . . ?
C4S C3S H3S2 109.6 . . ?
C2S C3S H3S2 109.6 . . ?
H3S1 C3S H3S2 108.1 . . ?
C3S C4S C5S 110.8(13) . . ?
C3S C4S H4S1 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 108.1 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C8 178.4(2) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C2 C1 C6 C7 177.7(2) . . . . ?
C4 C5 C6 C1 1.4(4) . . . . ?
C8 C5 C6 C1 -177.6(2) . . . . ?
C4 C5 C6 C7 -177.1(2) . . . . ?
C8 C5 C6 C7 3.8(4) . . . . ?
C1 C6 C7 S1 97.9(3) . . . . ?
C5 C6 C7 S1 -83.6(3) . . . . ?
C9 S1 C7 C6 -156.0(2) . . . . ?
Ni1 S1 C7 C6 89.5(2) . . . . ?
C4 C5 C8 S2 -100.5(2) . . . . ?
C6 C5 C8 S2 78.5(3) . . . . ?
C13 S2 C8 C5 148.85(19) . . . . ?
Ni1 S2 C8 C5 -94.23(19) . . . . ?
C7 S1 C9 C12 -168.87(18) . . . . ?
Ni1 S1 C9 C12 -50.00(18) . . . . ?
C7 S1 C9 C11 -47.5(2) . . . . ?
Ni1 S1 C9 C11 71.4(2) . . . . ?
C7 S1 C9 C10 75.1(2) . . . . ?
Ni1 S1 C9 C10 -166.08(17) . . . . ?
C11 C9 C12 Se1 -62.3(3) . . . . ?
C10 C9 C12 Se1 173.42(19) . . . . ?
S1 C9 C12 Se1 58.0(2) . . . . ?
C8 S2 C13 C15 47.7(2) . . . . ?
Ni1 S2 C13 C15 -72.7(2) . . . . ?
C8 S2 C13 C14 -76.1(2) . . . . ?
Ni1 S2 C13 C14 163.49(17) . . . . ?
C8 S2 C13 C16 168.06(18) . . . . ?
Ni1 S2 C13 C16 47.67(18) . . . . ?
C15 C13 C16 Se2 61.1(3) . . . . ?
C14 C13 C16 Se2 -173.52(18) . . . . ?
S2 C13 C16 Se2 -58.9(2) . . . . ?
C23 P1 C17 C22 -160.6(11) . . . . ?
C29 P1 C17 C22 90.2(8) . . . . ?
Ru1 P1 C17 C22 -28.5(8) . . . . ?
C23 P1 C17 C18 21.6(11) . . . . ?
C29 P1 C17 C18 -87.6(8) . . . . ?
Ru1 P1 C17 C18 153.7(8) . . . . ?
C22 C17 C18 C19 -0.13(14) . . . . ?
P1 C17 C18 C19 177.7(5) . . . . ?
C17 C18 C19 C20 -0.04(15) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
P1 C17 C22 C21 -177.6(5) . . . . ?
C29' P1 C17' C18' -71.7(8) . . . . ?
C23' P1 C17' C18' 32.2(8) . . . . ?
Ru1 P1 C17' C18' 168.1(7) . . . . ?
C29' P1 C17' C22' 102.4(8) . . . . ?
C23' P1 C17' C22' -153.7(8) . . . . ?
Ru1 P1 C17' C22' -17.8(7) . . . . ?
C22' C17' C18' C19' -0.13(14) . . . . ?
P1 C17' C18' C19' 173.9(4) . . . . ?
C17' C18' C19' C20' -0.06(15) . . . . ?
C18' C19' C20' C21' 0.1(3) . . . . ?
C19' C20' C21' C22' 0.1(4) . . . . ?
C20' C21' C22' C17' -0.3(4) . . . . ?
C18' C17' C22' C21' 0.3(3) . . . . ?
P1 C17' C22' C21' -173.7(5) . . . . ?
C17 P1 C23 C28 72.1(8) . . . . ?
C29 P1 C23 C28 175.4(7) . . . . ?
Ru1 P1 C23 C28 -57.6(10) . . . . ?
C17 P1 C23 C24 -107.5(12) . . . . ?
C29 P1 C23 C24 -4.3(14) . . . . ?
Ru1 P1 C23 C24 122.8(12) . . . . ?
C28 C23 C24 C25 0.02(15) . . . . ?
P1 C23 C24 C25 179.6(13) . . . . ?
C23 C24 C25 C26 0.02(15) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
P1 C23 C28 C27 -179.7(13) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C17' P1 C23' C28' 81.2(4) . . . . ?
C29' P1 C23' C28' -167.3(5) . . . . ?
Ru1 P1 C23' C28' -50.2(5) . . . . ?
C17' P1 C23' C24' -96.6(5) . . . . ?
C29' P1 C23' C24' 14.9(6) . . . . ?
Ru1 P1 C23' C24' 132.0(4) . . . . ?
C28' C23' C24' C25' 0.05(13) . . . . ?
P1 C23' C24' C25' 177.9(5) . . . . ?
C23' C24' C25' C26' 0.04(14) . . . . ?
C24' C25' C26' C27' -0.1(3) . . . . ?
C25' C26' C27' C28' 0.0(4) . . . . ?
C26' C27' C28' C23' 0.1(4) . . . . ?
C24' C23' C28' C27' -0.1(3) . . . . ?
P1 C23' C28' C27' -178.0(5) . . . . ?
C17 P1 C29 C30 179.2(3) . . . . ?
C23 P1 C29 C30 73.9(7) . . . . ?
Ru1 P1 C29 C30 -58.3(3) . . . . ?
C17 P1 C29 C34 -8.5(4) . . . . ?
C23 P1 C29 C34 -113.8(7) . . . . ?
Ru1 P1 C29 C34 114.0(3) . . . . ?
C34 C29 C30 C31 -0.20(14) . . . . ?
P1 C29 C30 C31 172.5(4) . . . . ?
C29 C30 C31 C32 -0.15(14) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C30 C29 C34 C33 0.4(3) . . . . ?
P1 C29 C34 C33 -171.9(4) . . . . ?
C17' P1 C29' C34' -17.5(7) . . . . ?
C23' P1 C29' C34' -122.2(6) . . . . ?
Ru1 P1 C29' C34' 108.4(5) . . . . ?
C17' P1 C29' C30' 169.7(5) . . . . ?
C23' P1 C29' C30' 65.0(6) . . . . ?
Ru1 P1 C29' C30' -64.4(6) . . . . ?
C34' C29' C30' C31' -0.08(14) . . . . ?
P1 C29' C30' C31' 172.8(8) . . . . ?
C29' C30' C31' C32' -0.05(14) . . . . ?
C30' C31' C32' C33' 0.1(3) . . . . ?
C31' C32' C33' C34' 0.0(4) . . . . ?
C30' C29' C34' C33' 0.2(3) . . . . ?
P1 C29' C34' C33' -172.5(8) . . . . ?
C32' C33' C34' C29' -0.1(4) . . . . ?
C39 C35 C36 C37 0.3(3) . . . . ?
Ru1 C35 C36 C37 -61.9(2) . . . . ?
C39 C35 C36 Ru1 62.2(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
Ru1 C36 C37 C38 -60.5(2) . . . . ?
C35 C36 C37 Ru1 60.46(19) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
Ru1 C37 C38 C39 -61.46(19) . . . . ?
C36 C37 C38 Ru1 61.2(2) . . . . ?
C36 C35 C39 C38 -0.5(3) . . . . ?
Ru1 C35 C39 C38 62.7(2) . . . . ?
C36 C35 C39 Ru1 -63.2(2) . . . . ?
C37 C38 C39 C35 0.5(3) . . . . ?
Ru1 C38 C39 C35 -62.4(2) . . . . ?
C37 C38 C39 Ru1 62.9(2) . . . . ?
C1S C2S C3S C4S 179.7(13) . . . . ?
C2S C3S C4S C5S 175(2) . . . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.082

