# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2014

 
data_shelxl
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C96 H108 Ni6 S12' 
_chemical_formula_weight          1998.80

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'S'  'S'   0.3331   0.5567
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    11.3662(2)
_cell_length_b                    12.5415(3)
_cell_length_c                    32.7762(8)
_cell_angle_alpha                 90
_cell_angle_beta                  91.676(2)
_cell_angle_gamma                 90
_cell_volume                      4670.22(18)
_cell_formula_units_Z             2
_cell_measurement_temperature     291(2)
_cell_measurement_reflns_used     6472
_cell_measurement_theta_min       3.5212
_cell_measurement_theta_max       69.7619 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.421          
_exptl_crystal_F_000              2088
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.360
_exptl_crystal_size_mid           0.320
_exptl_crystal_size_min           0.250
_exptl_absorpt_coefficient_mu     4.150
_shelx_estimated_absorpt_T_min    0.317
_shelx_estimated_absorpt_T_max    0.424
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.24828
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       291(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type    'Gemini S Ultra, Agilent Technologies' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  15.9149 
_diffrn_reflns_number             18303
_diffrn_reflns_av_unetI/netI      0.0587
_diffrn_reflns_av_R_equivalents   0.0559
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_limit_l_max        38
_diffrn_reflns_theta_min          3.774
_diffrn_reflns_theta_max          65.081
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.909
_diffrn_measured_fraction_theta_full  0.857
_diffrn_reflns_Laue_measured_fraction_max    0.909
_diffrn_reflns_Laue_measured_fraction_full   0.857
_diffrn_reflns_point_group_measured_fraction_max   0.909
_diffrn_reflns_point_group_measured_fraction_full  0.857
_reflns_number_total              7239
_reflns_number_gt                 5929
_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)'
_computing_cell_refinement        'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction         'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material   SHELXL-2013
 
_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)+(0.0961P)²+35.5898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7239
_refine_ls_number_parameters      514
_refine_ls_number_restraints      31
_refine_ls_R_factor_all           0.1052
_refine_ls_R_factor_gt            0.0922
_refine_ls_wR_factor_ref          0.2468
_refine_ls_wR_factor_gt           0.2378
_refine_ls_goodness_of_fit_ref    1.079
_refine_ls_restrained_S_all       1.109
_refine_ls_shift/su_max           0.000
_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
Ni2 Ni -0.04436(11) 0.21146(11) 0.00527(4) 0.0426(4) Uani 1 1 d . . . . .
Ni1 Ni 0.16201(11) 0.16112(10) -0.02672(4) 0.0406(4) Uani 1 1 d . . . . .
Ni3 Ni -0.20903(11) 0.05932(10) 0.03250(4) 0.0409(4) Uani 1 1 d . . . . .
S4 S 0.15675(17) 0.23676(16) 0.03139(6) 0.0426(5) Uani 1 1 d . . . . .
S3 S -0.00670(17) 0.25371(16) -0.05175(6) 0.0439(5) Uani 1 1 d . . . . .
S2 S 0.33496(16) 0.07045(15) -0.00443(6) 0.0413(5) Uani 1 1 d . . . . .
S1 S 0.14202(17) 0.06055(16) -0.08095(6) 0.0418(5) Uani 1 1 d . . . . .
S5 S -0.23683(17) 0.16042(16) -0.02161(6) 0.0441(5) Uani 1 1 d . . . . .
S6 S -0.09087(18) 0.19282(16) 0.06256(6) 0.0452(5) Uani 1 1 d . . . . .
C40 C -0.6173(8) 0.4019(7) -0.0377(3) 0.072(3) Uani 1 1 d D . . . .
H40 H -0.6392 0.3653 -0.0145 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5286(7) 0.1736(7) 0.1111(3) 0.049(2) Uani 1 1 d . . . . .
C39 C -0.6801(10) 0.4923(8) -0.0487(4) 0.085(4) Uani 1 1 d D . . . .
H39 H -0.7402 0.5100 -0.0313 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6544(8) 0.1751(8) 0.1308(3) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.7136 0.1711 0.1119 0.071 Uiso 1 1 calc R U . . .
C38 C -0.6682(10) 0.5590(9) -0.0806(4) 0.094(4) Uani 1 1 d D . . . .
H38 H -0.7123 0.6201 -0.0861 0.113 Uiso 1 1 calc R U . . .
C43 C 0.1070(8) 0.1160(8) 0.1820(3) 0.054(2) Uani 1 1 d . . . . .
C37 C -0.5813(12) 0.5207(10) -0.1028(4) 0.123(6) Uani 1 1 d D . . . .
H37 H -0.5628 0.5550 -0.1269 0.148 Uiso 1 1 calc R U . . .
C36 C -0.5180(12) 0.4312(10) -0.0908(4) 0.108(5) Uani 1 1 d D . . . .
H36 H -0.4577 0.4139 -0.1083 0.129 Uiso 1 1 calc R U . . .
C48 C 0.1191(10) 0.1626(10) 0.2191(3) 0.075(3) Uani 1 1 d . . . . .
H48 H 0.0692 0.2196 0.2241 0.090 Uiso 1 1 calc R U . . .
C35 C -0.5265(7) 0.3635(7) -0.0585(3) 0.057(2) Uani 1 1 d D . . . .
C42 C 0.0041(8) 0.1480(8) 0.1447(3) 0.054(2) Uani 1 1 d . . . . .
H42A H -0.0589 0.0960 0.1456 0.065 Uiso 1 1 calc R U . . .
H42B H -0.0293 0.2167 0.1514 0.065 Uiso 1 1 calc R U . . .
C18 C -0.2241(7) 0.2717(7) -0.1155(3) 0.057(2) Uani 1 1 d D . . . .
H18A H -0.1856 0.3299 -0.1293 0.068 Uiso 1 1 calc R U . . .
H18B H -0.2608 0.3027 -0.0920 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2347(8) 0.1961(8) -0.1282(3) 0.072(3) Uani 1 1 d D . . . .
H2A H 0.3058 0.2180 -0.1416 0.086 Uiso 1 1 calc R U . . .
H2B H 0.2159 0.2524 -0.1092 0.086 Uiso 1 1 calc R U . . .
C27 C 0.1433(7) 0.4355(7) 0.0942(3) 0.061(3) Uani 1 1 d D . . . .
C4 C 0.1107(10) 0.1111(11) -0.1933(3) 0.087(4) Uani 1 1 d D . . . .
H4 H 0.1614 0.0529 -0.1927 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6176(11) 0.1886(12) 0.1959(3) 0.092(4) Uani 1 1 d . . . . .
H14 H 0.6301 0.1940 0.2240 0.110 Uiso 1 1 calc R U . . .
C6 C -0.0689(14) 0.1828(15) -0.2311(5) 0.195(11) Uani 1 1 d D U . . .
H6 H -0.1273 0.1791 -0.2516 0.234 Uiso 1 1 calc R U . . .
C15 C 0.6989(10) 0.1815(11) 0.1726(3) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.7781 0.1803 0.1806 0.094 Uiso 1 1 calc R U . . .
C3 C 0.1333(7) 0.1946(9) -0.1619(3) 0.071(3) Uani 1 1 d D . . . .
C7 C -0.0542(14) 0.2618(17) -0.2019(5) 0.191(10) Uani 1 1 d D U . . .
H7 H -0.1069 0.3184 -0.2016 0.229 Uiso 1 1 calc R U . . .
C34 C -0.4581(7) 0.2649(7) -0.0464(3) 0.060(2) Uani 1 1 d D . . . .
H34A H -0.4420 0.2258 -0.0712 0.072 Uiso 1 1 calc R U . . .
H34B H -0.5089 0.2205 -0.0303 0.072 Uiso 1 1 calc R U . . .
C26 C 0.1052(9) 0.4478(7) 0.0481(3) 0.061(3) Uani 1 1 d . . . . .
H26A H 0.0233 0.4276 0.0439 0.073 Uiso 1 1 calc R U . . .
H26B H 0.1145 0.5211 0.0393 0.073 Uiso 1 1 calc R U . . .
C12 C 0.4479(9) 0.1803(9) 0.1350(3) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.3684 0.1803 0.1274 0.081 Uiso 1 1 calc R U . . .
C28 C 0.0387(10) 0.4490(9) 0.1120(4) 0.084(4) Uani 1 1 d D . . . .
H28 H -0.0355 0.4581 0.0997 0.100 Uiso 1 1 calc R U . . .
C44 C 0.1952(9) 0.0334(9) 0.1832(3) 0.075(3) Uani 1 1 d D . . . .
H44 H 0.2010 -0.0065 0.1595 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4930(10) 0.1883(11) 0.1763(3) 0.084(4) Uani 1 1 d . . . . .
H13 H 0.4341 0.1946 0.1952 0.101 Uiso 1 1 calc R U . . .
C45 C 0.2734(9) 0.0046(10) 0.2150(3) 0.077(3) Uani 1 1 d D . . . .
H45 H 0.3231 -0.0522 0.2096 0.093 Uiso 1 1 calc R U . . .
C5 C 0.0216(12) 0.1103(14) -0.2236(4) 0.133(6) Uani 1 1 d D U . . .
H5 H 0.0231 0.0526 -0.2414 0.160 Uiso 1 1 calc R U . . .
C46 C 0.2867(11) 0.0483(11) 0.2528(4) 0.083(3) Uani 1 1 d . . . . .
H46 H 0.3389 0.0268 0.2736 0.100 Uiso 1 1 calc R U . . .
C29 C 0.0706(16) 0.4455(12) 0.1536(5) 0.107(5) Uani 1 1 d . . . . .
H29 H 0.0071 0.4595 0.1701 0.129 Uiso 1 1 calc R U . . .
C30 C 0.1767(16) 0.4258(12) 0.1771(5) 0.118(6) Uani 1 1 d D . . . .
H30 H 0.1717 0.4195 0.2053 0.142 Uiso 1 1 calc R U . . .
C32 C 0.2500(9) 0.4194(9) 0.1177(3) 0.078(3) Uani 1 1 d D . . . .
H32 H 0.3137 0.4084 0.1011 0.093 Uiso 1 1 calc R U . . .
C47 C 0.2068(12) 0.1313(12) 0.2541(3) 0.092(4) Uani 1 1 d . . . . .
H47 H 0.2056 0.1716 0.2779 0.110 Uiso 1 1 calc R U . . .
C8 C 0.0374(10) 0.2586(13) -0.1728(4) 0.126(6) Uani 1 1 d D U . . .
H8 H 0.0333 0.3169 -0.1553 0.151 Uiso 1 1 calc R U . . .
C31 C 0.2847(14) 0.4157(11) 0.1604(5) 0.104(5) Uani 1 1 d D . . . .
H31 H 0.3588 0.4085 0.1729 0.125 Uiso 1 1 calc R U . . .
C1 C 0.2676(8) 0.0952(8) -0.1020(3) 0.056(2) Uani 1 1 d . . . . .
H1A H 0.3272 0.1122 -0.0813 0.067 Uiso 1 1 calc R U . . .
H1B H 0.2965 0.0384 -0.1191 0.067 Uiso 1 1 calc R U . . .
C41 C 0.0411(7) 0.1530(7) 0.1053(2) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.0737 0.0843 0.0980 0.060 Uiso 1 1 calc R U . . .
H41B H 0.1037 0.2053 0.1039 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1761(9) 0.3820(7) 0.0264(3) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.2571 0.3986 0.0341 0.071 Uiso 1 1 calc R U . . .
H25B H 0.1654 0.3999 -0.0023 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3968(7) 0.0674(7) 0.0503(3) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.3310 0.0631 0.0684 0.057 Uiso 1 1 calc R U . . .
H9B H 0.4419 0.0022 0.0538 0.057 Uiso 1 1 calc R U . . .
C33 C -0.3298(7) 0.2794(7) -0.0200(3) 0.053(2) Uani 1 1 d D . . . .
H33A H -0.3462 0.2956 0.0082 0.063 Uiso 1 1 calc R U . . .
H33B H -0.2872 0.3393 -0.0311 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4790(8) 0.1652(7) 0.0653(3) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.5465 0.1661 0.0478 0.062 Uiso 1 1 calc R U . . .
H10B H 0.4352 0.2301 0.0596 0.062 Uiso 1 1 calc R U . . .
C17 C -0.1201(6) 0.1963(7) -0.0977(2) 0.048(2) Uani 1 1 d D . . . .
H17A H -0.0723 0.1756 -0.1204 0.057 Uiso 1 1 calc R U . . .
H17B H -0.1562 0.1319 -0.0875 0.057 Uiso 1 1 calc R U . . .
C19 C -0.3326(6) 0.2334(6) -0.1463(2) 0.056(2) Uani 1 1 d D . . . .
C20 C -0.3875(8) 0.2759(10) -0.1820(2) 0.076(3) Uani 1 1 d D . . . .
H20 H -0.3507 0.3381 -0.1903 0.091 Uiso 1 1 calc R U . . .
C21 C -0.4833(9) 0.2492(10) -0.2084(3) 0.097(4) Uani 1 1 d D U . . .
H21 H -0.5043 0.2933 -0.2302 0.116 Uiso 1 1 calc R U . . .
C22 C -0.5460(9) 0.1557(10) -0.2013(3) 0.100(4) Uani 1 1 d D U . . .
H22 H -0.6097 0.1296 -0.2167 0.120 Uiso 1 1 calc R U . . .
C23 C -0.4941(8) 0.1088(10) -0.1664(3) 0.079(3) Uani 1 1 d D . . . .
H23 H -0.5300 0.0459 -0.1583 0.095 Uiso 1 1 calc R U . . .
C24 C -0.3970(7) 0.1398(7) -0.1411(3) 0.064(3) Uani 1 1 d D . . . .
H24 H -0.3747 0.0950 -0.1196 0.077 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
Ni2 S6 1.979(2) . ?
Ni2 S3 2.001(2) . ?
Ni2 S5 2.421(3) . ?
Ni2 S4 2.438(2) . ?
Ni2 Ni1 2.6727(16) . ?
Ni2 Ni3 2.8352(17) . ?
Ni1 S4 2.130(2) . ?
Ni1 S1 2.186(2) . ?
Ni1 S3 2.368(2) . ?
Ni1 S2 2.368(2) . ?
Ni1 Ni3 2.8233(18) 3 ?
Ni3 S5 2.196(2) . ?
Ni3 S1 2.300(2) 3 ?
Ni3 S2 2.338(2) 3 ?
Ni3 S6 2.345(2) . ?
Ni3 Ni1 2.8232(18) 3 ?
S4 C25 1.842(9) . ?
S3 C17 2.081(9) . ?
S2 C9 1.908(9) . ?
S2 Ni3 2.338(2) 3 ?
S1 C1 1.662(8) . ?
S1 Ni3 2.300(2) 3 ?
S5 C33 1.830(8) . ?
S6 C41 2.083(9) . ?
C40 C35 1.342(6) . ?
C40 C39 1.382(8) . ?
C40 H40 0.9300 . ?
C11 C12 1.225(12) . ?
C11 C16 1.553(13) . ?
C11 C10 1.591(12) . ?
C39 C38 1.350(9) . ?
C39 H39 0.9300 . ?
C16 C15 1.449(14) . ?
C16 H16 0.9300 . ?
C38 C37 1.333(9) . ?
C38 H38 0.9300 . ?
C43 C48 1.353(13) . ?
C43 C44 1.441(13) . ?
C43 C42 1.715(13) . ?
C37 C36 1.384(9) . ?
C37 H37 0.9300 . ?
C36 C35 1.363(8) . ?
C36 H36 0.9300 . ?
C48 C47 1.548(17) . ?
C48 H48 0.9300 . ?
C35 C34 1.508(12) . ?
C42 C41 1.370(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C18 C17 1.610(8) . ?
C18 C19 1.643(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C2 C1 1.567(13) . ?
C2 C3 1.572(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C27 C28 1.350(8) . ?
C27 C32 1.431(9) . ?
C27 C26 1.570(14) . ?
C4 C5 1.398(5) . ?
C4 C3 1.486(17) . ?
C4 H4 0.9300 . ?
C14 C15 1.219(15) . ?
C14 C13 1.539(17) . ?
C14 H14 0.9300 . ?
C6 C7 1.386(5) . ?
C6 C5 1.390(5) . ?
C6 H6 0.9300 . ?
C15 H15 0.9300 . ?
C3 C8 1.393(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C34 C33 1.683(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C26 C25 1.368(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C12 C13 1.436(15) . ?
C12 H12 0.9300 . ?
C28 C29 1.402(19) . ?
C28 H28 0.9300 . ?
C44 C45 1.396(5) . ?
C44 H44 0.9300 . ?
C13 H13 0.9300 . ?
C45 C46 1.359(16) . ?
C45 H45 0.9300 . ?
C5 H5 0.9300 . ?
C46 C47 1.383(18) . ?
C46 H46 0.9300 . ?
C29 C30 1.43(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(9) . ?
C30 H30 0.9300 . ?
C32 C31 1.445(17) . ?
C32 H32 0.9300 . ?
C47 H47 0.9300 . ?
C8 H8 0.9300 . ?
C31 H31 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C9 C10 1.610(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C24 1.397(5) . ?
C19 C20 1.413(5) . ?
C20 C21 1.410(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.415(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
 
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
S6 Ni2 S3 171.00(11) . . ?
S6 Ni2 S5 92.89(9) . . ?
S3 Ni2 S5 86.89(9) . . ?
S6 Ni2 S4 87.48(9) . . ?
S3 Ni2 S4 93.99(9) . . ?
S5 Ni2 S4 172.02(9) . . ?
S6 Ni2 Ni1 127.30(9) . . ?
S3 Ni2 Ni1 58.80(7) . . ?
S5 Ni2 Ni1 126.08(7) . . ?
S4 Ni2 Ni1 49.00(6) . . ?
S6 Ni2 Ni3 54.88(7) . . ?
S3 Ni2 Ni3 129.31(9) . . ?
S5 Ni2 Ni3 48.60(6) . . ?
S4 Ni2 Ni3 126.71(7) . . ?
Ni1 Ni2 Ni3 124.03(6) . . ?
S4 Ni1 S1 168.25(10) . . ?
S4 Ni1 S3 92.74(8) . . ?
S1 Ni1 S3 86.41(9) . . ?
S4 Ni1 S2 89.01(9) . . ?
S1 Ni1 S2 92.26(8) . . ?
S3 Ni1 S2 177.43(8) . . ?
S4 Ni1 Ni2 59.75(7) . . ?
S1 Ni1 Ni2 112.56(8) . . ?
S3 Ni1 Ni2 46.29(6) . . ?
S2 Ni1 Ni2 136.27(7) . . ?
S4 Ni1 Ni3 120.43(8) . 3 ?
S1 Ni1 Ni3 52.82(6) . 3 ?
S3 Ni1 Ni3 127.59(8) . 3 ?
S2 Ni1 Ni3 52.65(6) . 3 ?
Ni2 Ni1 Ni3 115.32(6) . 3 ?
S5 Ni3 S1 166.42(9) . 3 ?
S5 Ni3 S2 90.69(9) . 3 ?
S1 Ni3 S2 90.19(8) 3 3 ?
S5 Ni3 S6 89.66(9) . . ?
S1 Ni3 S6 90.15(9) 3 . ?
S2 Ni3 S6 177.06(9) 3 . ?
S5 Ni3 Ni1 122.30(8) . 3 ?
S1 Ni3 Ni1 49.22(6) 3 3 ?
S2 Ni3 Ni1 53.62(6) 3 3 ?
S6 Ni3 Ni1 128.33(8) . 3 ?
S5 Ni3 Ni2 55.79(7) . . ?
S1 Ni3 Ni2 116.67(8) 3 . ?
S2 Ni3 Ni2 138.30(7) 3 . ?
S6 Ni3 Ni2 43.66(6) . . ?
Ni1 Ni3 Ni2 120.65(5) 3 . ?
C25 S4 Ni1 110.7(3) . . ?
C25 S4 Ni2 102.2(4) . . ?
Ni1 S4 Ni2 71.25(8) . . ?
Ni2 S3 C17 116.0(2) . . ?
Ni2 S3 Ni1 74.91(8) . . ?
C17 S3 Ni1 124.0(2) . . ?
C9 S2 Ni3 124.1(3) . 3 ?
C9 S2 Ni1 125.4(3) . . ?
Ni3 S2 Ni1 73.72(8) 3 . ?
C1 S1 Ni1 96.7(4) . . ?
C1 S1 Ni3 100.8(3) . 3 ?
Ni1 S1 Ni3 77.96(8) . 3 ?
C33 S5 Ni3 121.1(3) . . ?
C33 S5 Ni2 106.9(3) . . ?
Ni3 S5 Ni2 75.61(8) . . ?
Ni2 S6 C41 117.3(2) . . ?
Ni2 S6 Ni3 81.46(9) . . ?
C41 S6 Ni3 120.2(3) . . ?
C35 C40 C39 124.1(9) . . ?
C35 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
C12 C11 C16 115.5(9) . . ?
C12 C11 C10 110.9(9) . . ?
C16 C11 C10 133.7(7) . . ?
C38 C39 C40 130.4(9) . . ?
C38 C39 H39 114.8 . . ?
C40 C39 H39 114.8 . . ?
C15 C16 C11 133.4(8) . . ?
C15 C16 H16 113.3 . . ?
C11 C16 H16 113.3 . . ?
C37 C38 C39 106.9(9) . . ?
C37 C38 H38 126.5 . . ?
C39 C38 H38 126.5 . . ?
C48 C43 C44 103.4(9) . . ?
C48 C43 C42 126.1(9) . . ?
C44 C43 C42 130.5(8) . . ?
C38 C37 C36 121.7(10) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C35 C36 C37 132.6(10) . . ?
C35 C36 H36 113.7 . . ?
C37 C36 H36 113.7 . . ?
C43 C48 C47 127.1(11) . . ?
C43 C48 H48 116.5 . . ?
C47 C48 H48 116.5 . . ?
C40 C35 C36 104.2(8) . . ?
C40 C35 C34 123.9(8) . . ?
C36 C35 C34 131.9(7) . . ?
C41 C42 C43 117.4(7) . . ?
C41 C42 H42A 108.0 . . ?
C43 C42 H42A 108.0 . . ?
C41 C42 H42B 108.0 . . ?
C43 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C17 C18 C19 125.6(7) . . ?
C17 C18 H18A 105.9 . . ?
C19 C18 H18A 105.9 . . ?
C17 C18 H18B 105.9 . . ?
C19 C18 H18B 105.9 . . ?
H18A C18 H18B 106.2 . . ?
C1 C2 C3 122.2(8) . . ?
C1 C2 H2A 106.8 . . ?
C3 C2 H2A 106.8 . . ?
C1 C2 H2B 106.8 . . ?
C3 C2 H2B 106.8 . . ?
H2A C2 H2B 106.6 . . ?
C28 C27 C32 122.0(11) . . ?
C28 C27 C26 100.4(9) . . ?
C32 C27 C26 137.6(8) . . ?
C5 C4 C3 127.2(13) . . ?
C5 C4 H4 116.4 . . ?
C3 C4 H4 116.4 . . ?
C15 C14 C13 116.2(11) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
C7 C6 C5 105.7(17) . . ?
C7 C6 H6 127.1 . . ?
C5 C6 H6 127.1 . . ?
C14 C15 C16 110.3(11) . . ?
C14 C15 H15 124.9 . . ?
C16 C15 H15 124.9 . . ?
C8 C3 C4 96.3(11) . . ?
C8 C3 C2 136.5(13) . . ?
C4 C3 C2 127.1(9) . . ?
C6 C7 C8 121.8(18) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C35 C34 C33 118.7(7) . . ?
C35 C34 H34A 107.6 . . ?
C33 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
C33 C34 H34B 107.6 . . ?
H34A C34 H34B 107.1 . . ?
C25 C26 C27 107.0(8) . . ?
C25 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C11 C12 C13 110.7(10) . . ?
C11 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C27 C28 C29 102.1(12) . . ?
C27 C28 H28 128.9 . . ?
C29 C28 H28 128.9 . . ?
C45 C44 C43 129.4(10) . . ?
C45 C44 H44 115.3 . . ?
C43 C44 H44 115.3 . . ?
C12 C13 C14 133.9(9) . . ?
C12 C13 H13 113.0 . . ?
C14 C13 H13 113.0 . . ?
C46 C45 C44 128.8(11) . . ?
C46 C45 H45 115.6 . . ?
C44 C45 H45 115.6 . . ?
C6 C5 C4 129.7(16) . . ?
C6 C5 H5 115.2 . . ?
C4 C5 H5 115.2 . . ?
C45 C46 C47 106.0(11) . . ?
C45 C46 H46 127.0 . . ?
C47 C46 H46 127.0 . . ?
C28 C29 C30 135.8(12) . . ?
C28 C29 H29 112.1 . . ?
C30 C29 H29 112.1 . . ?
C31 C30 C29 123.6(14) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C27 C32 C31 136.8(11) . . ?
C27 C32 H32 111.6 . . ?
C31 C32 H32 111.6 . . ?
C46 C47 C48 125.3(10) . . ?
C46 C47 H47 117.4 . . ?
C48 C47 H47 117.4 . . ?
C7 C8 C3 139.2(16) . . ?
C7 C8 H8 110.4 . . ?
C3 C8 H8 110.4 . . ?
C30 C31 C32 99.3(12) . . ?
C30 C31 H31 130.3 . . ?
C32 C31 H31 130.3 . . ?
C2 C1 S1 104.2(6) . . ?
C2 C1 H1A 110.9 . . ?
S1 C1 H1A 110.9 . . ?
C2 C1 H1B 110.9 . . ?
S1 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C42 C41 S6 114.2(6) . . ?
C42 C41 H41A 108.7 . . ?
S6 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
S6 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C26 C25 S4 118.4(7) . . ?
C26 C25 H25A 107.7 . . ?
S4 C25 H25A 107.7 . . ?
C26 C25 H25B 107.7 . . ?
S4 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
C10 C9 S2 117.7(6) . . ?
C10 C9 H9A 107.9 . . ?
S2 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
S2 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
C34 C33 S5 112.9(6) . . ?
C34 C33 H33A 109.0 . . ?
S5 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
S5 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10A 106.9 . . ?
C9 C10 H10A 106.9 . . ?
C11 C10 H10B 106.9 . . ?
C9 C10 H10B 106.9 . . ?
H10A C10 H10B 106.7 . . ?
C18 C17 S3 119.5(6) . . ?
C18 C17 H17A 107.4 . . ?
S3 C17 H17A 107.4 . . ?
C18 C17 H17B 107.4 . . ?
S3 C17 H17B 107.4 . . ?
H17A C17 H17B 107.0 . . ?
C24 C19 C20 101.5(8) . . ?
C24 C19 C18 123.8(7) . . ?
C20 C19 C18 134.7(8) . . ?
C21 C20 C19 137.0(11) . . ?
C21 C20 H20 111.5 . . ?
C19 C20 H20 111.5 . . ?
C22 C21 C20 119.1(11) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 106.4(10) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
C22 C23 C24 131.7(11) . . ?
C22 C23 H23 114.1 . . ?
C24 C23 H23 114.1 . . ?
C19 C24 C23 124.1(9) . . ?
C19 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
 
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
C35 C40 C39 C38 1(2) . . . . ?
C12 C11 C16 C15 1.0(17) . . . . ?
C10 C11 C16 C15 -179.1(11) . . . . ?
C40 C39 C38 C37 2(2) . . . . ?
C39 C38 C37 C36 -3(2) . . . . ?
C38 C37 C36 C35 2(3) . . . . ?
C44 C43 C48 C47 -0.8(15) . . . . ?
C42 C43 C48 C47 176.6(10) . . . . ?
C39 C40 C35 C36 -1.5(18) . . . . ?
C39 C40 C35 C34 179.9(11) . . . . ?
C37 C36 C35 C40 0(3) . . . . ?
C37 C36 C35 C34 178.6(17) . . . . ?
C48 C43 C42 C41 137.6(10) . . . . ?
C44 C43 C42 C41 -45.8(14) . . . . ?
C13 C14 C15 C16 0.4(19) . . . . ?
C11 C16 C15 C14 -1(2) . . . . ?
C5 C4 C3 C8 2.8(14) . . . . ?
C5 C4 C3 C2 -179.0(10) . . . . ?
C1 C2 C3 C8 132.3(12) . . . . ?
C1 C2 C3 C4 -45.1(13) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C40 C35 C34 C33 -97.8(12) . . . . ?
C36 C35 C34 C33 84.0(16) . . . . ?
C28 C27 C26 C25 -146.8(9) . . . . ?
C32 C27 C26 C25 35.7(15) . . . . ?
C16 C11 C12 C13 0.1(14) . . . . ?
C10 C11 C12 C13 -179.8(9) . . . . ?
C32 C27 C28 C29 1.8(15) . . . . ?
C26 C27 C28 C29 -176.3(9) . . . . ?
C48 C43 C44 C45 1.6(15) . . . . ?
C42 C43 C44 C45 -175.6(10) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C15 C14 C13 C12 1(2) . . . . ?
C43 C44 C45 C46 -1(2) . . . . ?
C7 C6 C5 C4 1(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C44 C45 C46 C47 -1.0(18) . . . . ?
C27 C28 C29 C30 -5(2) . . . . ?
C28 C29 C30 C31 8(3) . . . . ?
C28 C27 C32 C31 -3(2) . . . . ?
C26 C27 C32 C31 174.6(13) . . . . ?
C45 C46 C47 C48 1.7(17) . . . . ?
C43 C48 C47 C46 -1(2) . . . . ?
C6 C7 C8 C3 1(3) . . . . ?
C4 C3 C8 C7 -2(2) . . . . ?
C2 C3 C8 C7 179.8(16) . . . . ?
C29 C30 C31 C32 -5.7(19) . . . . ?
C27 C32 C31 C30 4(2) . . . . ?
C3 C2 C1 S1 -55.6(10) . . . . ?
Ni1 S1 C1 C2 -88.1(6) . . . . ?
Ni3 S1 C1 C2 -167.1(6) 3 . . . ?
C43 C42 C41 S6 -179.9(6) . . . . ?
C27 C26 C25 S4 69.7(10) . . . . ?
Ni1 S4 C25 C26 136.6(8) . . . . ?
Ni2 S4 C25 C26 62.3(9) . . . . ?
C35 C34 C33 S5 -161.9(6) . . . . ?
Ni3 S5 C33 C34 -108.8(5) . . . . ?
Ni2 S5 C33 C34 168.1(5) . . . . ?
C12 C11 C10 C9 -61.6(11) . . . . ?
C16 C11 C10 C9 118.5(10) . . . . ?
S2 C9 C10 C11 176.3(6) . . . . ?
C19 C18 C17 S3 -170.0(6) . . . . ?
C17 C18 C19 C24 44.7(12) . . . . ?
C17 C18 C19 C20 -135.8(10) . . . . ?
C24 C19 C20 C21 3.1(16) . . . . ?
C18 C19 C20 C21 -176.5(11) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 0.8(15) . . . . ?
C21 C22 C23 C24 -1.2(17) . . . . ?
C20 C19 C24 C23 -2.8(12) . . . . ?
C18 C19 C24 C23 176.9(8) . . . . ?
C22 C23 C24 C19 2.6(18) . . . . ?
 
_refine_diff_density_max    1.231
_refine_diff_density_min   -0.680
_refine_diff_density_rms    0.128

_shelxl_version_number 2013-4



