# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ni6_0m
_database_code_depnum_ccdc_archive 'CCDC 1419731'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H108 Ni6 S12, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H112 Cl4 Ni6 S12'
_chemical_formula_weight         2168.65
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1685(11)
_cell_length_b                   12.4485(12)
_cell_length_c                   18.1823(18)
_cell_angle_alpha                77.032(4)
_cell_angle_beta                 82.429(4)
_cell_angle_gamma                89.334(4)
_cell_volume                     2441.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0437 after correction.
The Ratio of minimum to maximum transmission is 0.8219.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23227
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.751
_diffrn_reflns_theta_max         66.751
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7717
_reflns_number_total             8407
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.466
_refine_diff_density_min         -2.985
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+7.2013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl1_2-C1_2 = Cl2_2-C1_2
 1.771 with sigma of 0.01
 Cl1_2-Cl2_2
 2.916 with sigma of 0.03
 Cl1_1-C1_1 = Cl2_1-C1_1
 1.771 with sigma of 0.01
 Cl1_1-Cl2_1
 2.916 with sigma of 0.03
 Cl1_3-C1_3 = Cl2_3-C1_3
 1.771 with sigma of 0.01
 Cl1_3-Cl2_3
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl1_2 \\sim Cl2_2 \\sim C1_2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl1_1 \\sim Cl2_1 \\sim C1_1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl1_3 \\sim Cl2_3 \\sim C1_3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl2_1 \\sim Cl1_1 \\sim C1_1: within 2A with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Cl1_3 \\sim C1_3 \\sim Cl2_3: within 2A with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Cl2_2 \\sim Cl1_2 \\sim C1_2: within 2A with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
4. Rigid body (RIGU) restrains
 Cl1_2, Cl2_2, C1_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, Cl1_2, Cl2_2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Cl1_1, Cl2_1, C1_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1_3, Cl2_3, C1_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.15) Cl2(0.15) C1(0.15) H1A(0.15) H1B(0.15) Cl1(0.65)
 Cl2(0.65) C1(0.65) H1A(0.65) H1B(0.65) Cl1(0.2) Cl2(0.2) C1(0.2) H1A(0.2)
 H1B(0.2)
6.a Free rotating group:
 Cl1(Cl2,C1), Cl1(Cl2,C1), Cl1(Cl2,C1)
6.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C23(H23A,H23B), C27(H27A,H27B), C30(H30A,
 H30B), C33(H33A,H33B), C36(H36A,H36B), C38(H38A,H38B), C42(H42A,H42B),
 C47(H47A,H47B), C102(H10A,H10B), C101(H10C,H10D), C1(H1A,H1B), C1(H1A,H1B),
 C1(H1A,H1B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C57(H57), C59(H59), C69(H69), C77(H77)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.05194(5) 0.21610(5) 0.48920(3) 0.01443(16) Uani 1 1 d . . . . .
Ni2 Ni -0.19994(5) 0.14554(5) 0.55015(3) 0.01470(16) Uani 1 1 d . . . . .
Ni3 Ni 0.25556(5) 0.08050(5) 0.43826(3) 0.01454(16) Uani 1 1 d . . . . .
S0AA S -0.06171(8) 0.22210(7) 0.59663(5) 0.01615(19) Uani 1 1 d . . . . .
S S 0.17578(7) 0.23406(7) 0.38225(5) 0.01585(19) Uani 1 1 d . . . . .
S1AA S -0.24940(7) 0.01161(7) 0.65135(5) 0.01590(19) Uani 1 1 d . . . . .
S2AA S -0.34565(7) 0.06900(7) 0.50852(5) 0.01550(19) Uani 1 1 d . . . . .
S3AA S -0.11921(7) 0.25817(7) 0.44177(5) 0.01628(19) Uani 1 1 d . . . . .
S4AA S 0.21277(7) 0.14869(7) 0.53950(5) 0.01555(19) Uani 1 1 d . . . . .
C11 C -0.3834(3) 0.2418(3) 0.2909(2) 0.0197(7) Uani 1 1 d . . . . .
C12 C -0.2692(4) 0.2661(3) 0.2481(2) 0.0250(8) Uani 1 1 d . . . . .
H12 H -0.1995 0.2611 0.2734 0.030 Uiso 1 1 calc R U . . .
C13 C 0.0786(3) 0.2056(3) 0.7107(2) 0.0194(7) Uani 1 1 d . . . . .
H13A H 0.1359 0.2467 0.6676 0.023 Uiso 1 1 calc R U . . .
H13B H 0.0298 0.2604 0.7327 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1894(3) 0.2374(3) 0.2282(2) 0.0199(7) Uani 1 1 d . . . . .
H14A H 0.2333 0.3085 0.2203 0.024 Uiso 1 1 calc R U . . .
H14B H 0.2493 0.1779 0.2345 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4552(3) 0.3388(3) 0.6092(2) 0.0189(7) Uani 1 1 d . . . . .
C16 C -0.3392(3) 0.1126(3) 0.7966(2) 0.0216(8) Uani 1 1 d . . . . .
C17 C 0.1026(4) 0.5165(3) 0.2902(2) 0.0286(9) Uani 1 1 d . . . . .
H17 H 0.1664 0.5183 0.3197 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2303(4) 0.1245(4) 0.8898(2) 0.0310(9) Uani 1 1 d . . . . .
H18 H 0.2343 0.1504 0.9347 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0496(4) 0.1525(4) 0.1572(2) 0.0331(10) Uani 1 1 d . . . . .
H19 H 0.0307 0.0950 0.2014 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2892(3) -0.0039(3) 0.8125(2) 0.0225(8) Uani 1 1 d . . . . .
H20 H 0.3340 -0.0663 0.8040 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2963(4) 0.0339(3) 0.8775(2) 0.0271(9) Uani 1 1 d . . . . .
H21 H 0.3463 -0.0020 0.9137 0.033 Uiso 1 1 calc R U . . .
C22 C 0.1502(3) 0.1410(3) 0.7705(2) 0.0175(7) Uani 1 1 d . . . . .
C23 C -0.4114(3) 0.1304(3) 0.7308(2) 0.0216(8) Uani 1 1 d . . . . .
H23A H -0.3813 0.1984 0.6933 0.026 Uiso 1 1 calc R U . . .
H23B H -0.4969 0.1418 0.7496 0.026 Uiso 1 1 calc R U . . .
C24 C -0.0805(4) 0.5128(3) 0.2028(2) 0.0331(10) Uani 1 1 d . . . . .
H24 H -0.1440 0.5116 0.1731 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6185(4) 0.4711(3) 0.5926(2) 0.0256(8) Uani 1 1 d . . . . .
H25 H 0.6947 0.5005 0.5669 0.031 Uiso 1 1 calc R U . . .
C27 C -0.0061(3) 0.1352(3) 0.6796(2) 0.0180(7) Uani 1 1 d . . . . .
H27A H -0.0747 0.1059 0.7192 0.022 Uiso 1 1 calc R U . . .
H27B H 0.0381 0.0721 0.6650 0.022 Uiso 1 1 calc R U . . .
C28 C 0.1301(3) 0.2361(3) 0.1583(2) 0.0220(8) Uani 1 1 d . . . . .
C29 C -0.2035(5) 0.0798(4) 0.9181(3) 0.0428(12) Uani 1 1 d . . . . .
H29 H -0.1571 0.0682 0.9593 0.051 Uiso 1 1 calc R U . . .
C30 C -0.4052(3) 0.0343(3) 0.6908(2) 0.0196(7) Uani 1 1 d . . . . .
H30A H -0.4563 0.0501 0.6492 0.023 Uiso 1 1 calc R U . . .
H30B H -0.4375 -0.0335 0.7276 0.023 Uiso 1 1 calc R U . . .
C31 C 0.5664(3) 0.3838(3) 0.5716(2) 0.0226(8) Uani 1 1 d . . . . .
H31 H 0.6067 0.3545 0.5313 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1283(4) 0.5362(4) 0.2117(3) 0.0380(10) Uani 1 1 d . . . . .
H32 H 0.2093 0.5506 0.1880 0.046 Uiso 1 1 calc R U . . .
C33 C 0.0999(3) 0.2218(3) 0.3012(2) 0.0180(7) Uani 1 1 d . . . . .
H33A H 0.0603 0.1482 0.3118 0.022 Uiso 1 1 calc R U . . .
H33B H 0.0365 0.2780 0.2941 0.022 Uiso 1 1 calc R U . . .
C34 C -0.4713(4) 0.2819(4) 0.1735(2) 0.0311(9) Uani 1 1 d . . . . .
H34 H -0.5408 0.2871 0.1479 0.037 Uiso 1 1 calc R U . . .
C35 C -0.2571(4) 0.2974(3) 0.1693(2) 0.0322(9) Uani 1 1 d . . . . .
H35 H -0.1791 0.3133 0.1410 0.039 Uiso 1 1 calc R U . . .
C36 C -0.3333(3) 0.0991(3) 0.4051(2) 0.0181(7) Uani 1 1 d . . . . .
H36A H -0.2472 0.1055 0.3829 0.022 Uiso 1 1 calc R U . . .
H36B H -0.3711 0.0384 0.3886 0.022 Uiso 1 1 calc R U . . .
C37 C 0.1579(4) 0.1778(3) 0.8364(2) 0.0259(8) Uani 1 1 d . . . . .
H37 H 0.1132 0.2402 0.8452 0.031 Uiso 1 1 calc R U . . .
C38 C -0.3970(3) 0.2075(3) 0.3770(2) 0.0191(7) Uani 1 1 d . . . . .
H38A H -0.4840 0.1989 0.3971 0.023 Uiso 1 1 calc R U . . .
H38B H -0.3629 0.2664 0.3971 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5607(4) 0.5152(3) 0.6503(3) 0.0279(9) Uani 1 1 d . . . . .
H39 H 0.5969 0.5752 0.6641 0.033 Uiso 1 1 calc R U . . .
C40 C -0.1888(4) 0.1760(4) 0.8628(3) 0.0353(10) Uani 1 1 d . . . . .
H40 H -0.1333 0.2316 0.8660 0.042 Uiso 1 1 calc R U . . .
C41 C -0.3535(5) 0.0165(4) 0.8542(2) 0.0361(10) Uani 1 1 d . . . . .
H41 H -0.4109 -0.0382 0.8524 0.043 Uiso 1 1 calc R U . . .
C42 C 0.3059(3) 0.2712(3) 0.5356(2) 0.0185(7) Uani 1 1 d . . . . .
H42A H 0.3464 0.2994 0.4831 0.022 Uiso 1 1 calc R U . . .
H42B H 0.2542 0.3300 0.5505 0.022 Uiso 1 1 calc R U . . .
C43 C -0.3578(4) 0.3055(4) 0.1316(2) 0.0344(10) Uani 1 1 d . . . . .
H43 H -0.3493 0.3270 0.0776 0.041 Uiso 1 1 calc R U . . .
C44 C -0.2564(4) 0.1912(3) 0.8020(2) 0.0271(8) Uani 1 1 d . . . . .
H44 H -0.2453 0.2572 0.7634 0.033 Uiso 1 1 calc R U . . .
C45 C -0.4840(4) 0.2507(3) 0.2523(2) 0.0223(8) Uani 1 1 d . . . . .
H45 H -0.5623 0.2353 0.2802 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2167(3) 0.0491(3) 0.7594(2) 0.0204(7) Uani 1 1 d . . . . .
H46 H 0.2123 0.0224 0.7148 0.024 Uiso 1 1 calc R U . . .
C47 C 0.4002(3) 0.2399(3) 0.5900(2) 0.0204(7) Uani 1 1 d . . . . .
H47A H 0.3619 0.1904 0.6376 0.024 Uiso 1 1 calc R U . . .
H47B H 0.4651 0.1986 0.5666 0.024 Uiso 1 1 calc R U . . .
C48 C 0.0228(5) 0.2340(5) 0.0279(3) 0.0415(12) Uani 1 1 d . . . . .
H48 H -0.0144 0.2339 -0.0161 0.050 Uiso 1 1 calc R U . . .
C49 C 0.0362(5) 0.5350(4) 0.1675(3) 0.0391(11) Uani 1 1 d . . . . .
H49 H 0.0535 0.5492 0.1136 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3978(4) 0.3839(3) 0.6674(2) 0.0280(9) Uani 1 1 d . . . . .
H51 H 0.3220 0.3541 0.6935 0.034 Uiso 1 1 calc R U . . .
C52 C 0.1570(5) 0.3180(4) 0.0925(2) 0.0380(11) Uani 1 1 d . . . . .
H52 H 0.2126 0.3756 0.0917 0.046 Uiso 1 1 calc R U . . .
C53 C -0.2856(6) -0.0001(4) 0.9137(3) 0.0495(14) Uani 1 1 d . . . . .
H53 H -0.2953 -0.0666 0.9518 0.059 Uiso 1 1 calc R U . . .
C56 C -0.0149(4) 0.4942(3) 0.3267(2) 0.0221(8) Uani 1 1 d . . . . .
C57 C -0.0041(4) 0.1517(5) 0.0923(3) 0.0410(12) Uani 1 1 d . . . . .
H57 H -0.0593 0.0940 0.0926 0.049 Uiso 1 1 calc R U . . .
C59 C -0.1063(4) 0.4921(3) 0.2819(2) 0.0269(8) Uani 1 1 d . . . . .
H59 H -0.1872 0.4764 0.3054 0.032 Uiso 1 1 calc R U . . .
C69 C 0.1038(6) 0.3169(5) 0.0275(3) 0.0495(14) Uani 1 1 d . . . . .
H69 H 0.1234 0.3734 -0.0172 0.059 Uiso 1 1 calc R U . . .
C77 C 0.4498(4) 0.4725(4) 0.6883(3) 0.0326(10) Uani 1 1 d . . . . .
H77 H 0.4094 0.5029 0.7280 0.039 Uiso 1 1 calc R U . . .
C102 C -0.1443(3) 0.4001(3) 0.4532(2) 0.0212(8) Uani 1 1 d . . . . .
H10A H -0.2201 0.4269 0.4332 0.025 Uiso 1 1 calc R U . . .
H10B H -0.1541 0.4003 0.5080 0.025 Uiso 1 1 calc R U . . .
C101 C -0.0405(4) 0.4787(3) 0.4118(2) 0.0227(8) Uani 1 1 d . . . . .
H10C H -0.0575 0.5519 0.4233 0.027 Uiso 1 1 calc R U . . .
H10D H 0.0340 0.4520 0.4336 0.027 Uiso 1 1 calc R U . . .
Cl1_2 Cl -0.3929(17) 0.439(2) 0.9347(14) 0.133(3) Uiso 0.15 1 d DG U P A 2
Cl2_2 Cl -0.6321(17) 0.4006(19) 0.8968(13) 0.133(3) Uiso 0.15 1 d DG U P A 2
C1_2 C -0.503(4) 0.3377(14) 0.934(5) 0.133(3) Uiso 0.15 1 d DG U P A 2
H1A_2 H -0.4687 0.2870 0.9019 0.159 Uiso 0.15 1 calc R U P A 2
H1B_2 H -0.5273 0.2939 0.9860 0.159 Uiso 0.15 1 calc R U P A 2
Cl1_1 Cl -0.5380(5) 0.4352(3) 0.9015(3) 0.1202(9) Uiso 0.65 1 d DG U P B 1
Cl2_1 Cl -0.5015(4) 0.2088(3) 0.9810(2) 0.1182(9) Uiso 0.65 1 d DG U P B 1
C1_1 C -0.5084(17) 0.2984(4) 0.8914(2) 0.1191(9) Uiso 0.65 1 d DG U P B 1
H1A_1 H -0.5730 0.2726 0.8668 0.143 Uiso 0.65 1 calc R U P B 1
H1B_1 H -0.4308 0.2973 0.8583 0.143 Uiso 0.65 1 calc R U P B 1
Cl1_3 Cl -0.4310(12) 0.4380(10) 0.8978(8) 0.109(2) Uiso 0.2 1 d DG U P C 3
Cl2_3 Cl -0.6059(11) 0.2782(10) 0.9950(7) 0.109(2) Uiso 0.2 1 d DG U P C 3
C1_3 C -0.492(4) 0.3022(18) 0.916(2) 0.109(2) Uiso 0.2 1 d DG U P C 3
H1A_3 H -0.5271 0.2919 0.8701 0.131 Uiso 0.2 1 calc R U P C 3
H1B_3 H -0.4273 0.2482 0.9250 0.131 Uiso 0.2 1 calc R U P C 3


_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 Ni2 2.9517(8) . ?
Ni1 Ni3 2.9894(8) . ?
Ni1 S0AA 2.2005(10) . ?
Ni1 S 2.2018(10) . ?
Ni1 S3AA 2.2090(10) . ?
Ni1 S4AA 2.1956(10) . ?
Ni2 Ni3 2.8438(8) 2_556 ?
Ni2 S0AA 2.1784(10) . ?
Ni2 S1AA 2.2016(10) . ?
Ni2 S2AA 2.1939(10) . ?
Ni2 S3AA 2.2323(10) . ?
Ni3 Ni2 2.8438(8) 2_556 ?
Ni3 S 2.1934(10) . ?
Ni3 S1AA 2.2009(10) 2_556 ?
Ni3 S2AA 2.1947(10) 2_556 ?
Ni3 S4AA 2.1904(10) . ?
S0AA C27 1.825(4) . ?
S C33 1.830(4) . ?
S1AA Ni3 2.2009(10) 2_556 ?
S1AA C30 1.837(4) . ?
S2AA Ni3 2.1947(10) 2_556 ?
S2AA C36 1.820(4) . ?
S3AA C102 1.838(4) . ?
S4AA C42 1.839(4) . ?
C11 C12 1.402(6) . ?
C11 C38 1.515(5) . ?
C11 C45 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C35 1.387(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C22 1.514(5) . ?
C13 C27 1.538(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C28 1.511(5) . ?
C14 C33 1.529(5) . ?
C15 C31 1.394(5) . ?
C15 C47 1.512(5) . ?
C15 C51 1.387(6) . ?
C16 C23 1.504(5) . ?
C16 C41 1.397(6) . ?
C16 C44 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C32 1.383(7) . ?
C17 C56 1.392(6) . ?
C18 H18 0.9500 . ?
C18 C21 1.384(6) . ?
C18 C37 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C28 1.389(6) . ?
C19 C57 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(6) . ?
C20 C46 1.390(5) . ?
C21 H21 0.9500 . ?
C22 C37 1.387(5) . ?
C22 C46 1.395(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C30 1.529(5) . ?
C24 H24 0.9500 . ?
C24 C49 1.377(7) . ?
C24 C59 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C31 1.387(6) . ?
C25 C39 1.375(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C52 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C40 1.376(7) . ?
C29 C53 1.383(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C49 1.390(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C43 1.388(7) . ?
C34 C45 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C43 1.384(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C38 1.534(5) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C77 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C44 1.397(6) . ?
C41 H41 0.9500 . ?
C41 C53 1.378(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C47 1.526(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C57 1.373(7) . ?
C48 C69 1.378(8) . ?
C49 H49 0.9500 . ?
C51 H51 0.9500 . ?
C51 C77 1.399(6) . ?
C52 H52 0.9500 . ?
C52 C69 1.393(7) . ?
C53 H53 0.9500 . ?
C56 C59 1.391(6) . ?
C56 C101 1.505(5) . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C69 H69 0.9500 . ?
C77 H77 0.9500 . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C101 1.528(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
Cl1_2 C1_2 1.7770 . ?
Cl2_2 C1_2 1.7658 . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
Cl1_1 C1_1 1.7768 . ?
Cl2_1 C1_1 1.7654 . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
Cl1_3 C1_3 1.7768 . ?
Cl2_3 C1_3 1.7657 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni2 Ni1 Ni3 128.32(3) . . ?
S0AA Ni1 Ni2 47.30(3) . . ?
S0AA Ni1 Ni3 136.99(3) . . ?
S0AA Ni1 S 171.59(4) . . ?
S0AA Ni1 S3AA 82.45(4) . . ?
S Ni1 Ni2 138.97(3) . . ?
S Ni1 Ni3 47.03(3) . . ?
S Ni1 S3AA 99.30(4) . . ?
S3AA Ni1 Ni2 48.69(3) . . ?
S3AA Ni1 Ni3 129.36(3) . . ?
S4AA Ni1 Ni2 125.45(3) . . ?
S4AA Ni1 Ni3 46.96(3) . . ?
S4AA Ni1 S0AA 96.96(4) . . ?
S4AA Ni1 S 82.54(4) . . ?
S4AA Ni1 S3AA 171.47(4) . . ?
Ni3 Ni2 Ni1 115.71(3) 2_556 . ?
S0AA Ni2 Ni1 47.94(3) . . ?
S0AA Ni2 Ni3 130.64(3) . 2_556 ?
S0AA Ni2 S1AA 96.38(4) . . ?
S0AA Ni2 S2AA 177.06(4) . . ?
S0AA Ni2 S3AA 82.41(4) . . ?
S1AA Ni2 Ni1 123.41(3) . . ?
S1AA Ni2 Ni3 49.75(3) . 2_556 ?
S1AA Ni2 S3AA 168.14(4) . . ?
S2AA Ni2 Ni1 135.00(3) . . ?
S2AA Ni2 Ni3 49.62(3) . 2_556 ?
S2AA Ni2 S1AA 81.88(4) . . ?
S2AA Ni2 S3AA 99.78(4) . . ?
S3AA Ni2 Ni1 48.01(3) . . ?
S3AA Ni2 Ni3 123.06(3) . 2_556 ?
Ni2 Ni3 Ni1 115.98(3) 2_556 . ?
S Ni3 Ni1 47.26(3) . . ?
S Ni3 Ni2 132.73(3) . 2_556 ?
S Ni3 S1AA 98.30(4) . 2_556 ?
S Ni3 S2AA 176.71(4) . 2_556 ?
S1AA Ni3 Ni1 123.54(3) 2_556 . ?
S1AA Ni3 Ni2 49.77(3) 2_556 2_556 ?
S2AA Ni3 Ni1 135.16(3) 2_556 . ?
S2AA Ni3 Ni2 49.59(3) 2_556 2_556 ?
S2AA Ni3 S1AA 81.87(4) 2_556 2_556 ?
S4AA Ni3 Ni1 47.11(3) . . ?
S4AA Ni3 Ni2 118.59(3) . 2_556 ?
S4AA Ni3 S 82.85(4) . . ?
S4AA Ni3 S1AA 163.92(4) . 2_556 ?
S4AA Ni3 S2AA 97.90(4) . 2_556 ?
Ni2 S0AA Ni1 84.76(4) . . ?
C27 S0AA Ni1 112.76(12) . . ?
C27 S0AA Ni2 115.05(12) . . ?
Ni3 S Ni1 85.71(4) . . ?
C33 S Ni1 113.34(12) . . ?
C33 S Ni3 114.08(12) . . ?
Ni3 S1AA Ni2 80.48(4) 2_556 . ?
C30 S1AA Ni2 107.50(12) . . ?
C30 S1AA Ni3 108.34(12) . 2_556 ?
Ni2 S2AA Ni3 80.78(3) . 2_556 ?
C36 S2AA Ni2 113.03(12) . . ?
C36 S2AA Ni3 115.86(12) . 2_556 ?
Ni1 S3AA Ni2 83.30(4) . . ?
C102 S3AA Ni1 102.85(13) . . ?
C102 S3AA Ni2 107.18(12) . . ?
Ni3 S4AA Ni1 85.94(4) . . ?
C42 S4AA Ni1 104.05(12) . . ?
C42 S4AA Ni3 112.53(12) . . ?
C12 C11 C38 120.8(3) . . ?
C45 C11 C12 118.3(4) . . ?
C45 C11 C38 120.8(3) . . ?
C11 C12 H12 119.7 . . ?
C35 C12 C11 120.7(4) . . ?
C35 C12 H12 119.7 . . ?
H13A C13 H13B 107.6 . . ?
C22 C13 H13A 108.6 . . ?
C22 C13 H13B 108.6 . . ?
C22 C13 C27 114.7(3) . . ?
C27 C13 H13A 108.6 . . ?
C27 C13 H13B 108.6 . . ?
H14A C14 H14B 107.7 . . ?
C28 C14 H14A 108.9 . . ?
C28 C14 H14B 108.9 . . ?
C28 C14 C33 113.4(3) . . ?
C33 C14 H14A 108.9 . . ?
C33 C14 H14B 108.9 . . ?
C31 C15 C47 121.2(3) . . ?
C51 C15 C31 118.5(3) . . ?
C51 C15 C47 120.2(3) . . ?
C41 C16 C23 121.3(4) . . ?
C44 C16 C23 120.9(3) . . ?
C44 C16 C41 117.8(4) . . ?
C32 C17 H17 119.4 . . ?
C32 C17 C56 121.2(4) . . ?
C56 C17 H17 119.4 . . ?
C21 C18 H18 119.9 . . ?
C21 C18 C37 120.2(4) . . ?
C37 C18 H18 119.9 . . ?
C28 C19 H19 119.5 . . ?
C28 C19 C57 121.0(4) . . ?
C57 C19 H19 119.5 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C46 120.2(4) . . ?
C46 C20 H20 119.9 . . ?
C18 C21 H21 120.2 . . ?
C20 C21 C18 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C37 C22 C13 119.7(3) . . ?
C37 C22 C46 118.2(3) . . ?
C46 C22 C13 121.9(3) . . ?
C16 C23 H23A 108.9 . . ?
C16 C23 H23B 108.9 . . ?
C16 C23 C30 113.3(3) . . ?
H23A C23 H23B 107.7 . . ?
C30 C23 H23A 108.9 . . ?
C30 C23 H23B 108.9 . . ?
C49 C24 H24 119.7 . . ?
C49 C24 C59 120.7(4) . . ?
C59 C24 H24 119.7 . . ?
C31 C25 H25 119.8 . . ?
C39 C25 H25 119.8 . . ?
C39 C25 C31 120.5(4) . . ?
S0AA C27 H27A 110.0 . . ?
S0AA C27 H27B 110.0 . . ?
C13 C27 S0AA 108.3(2) . . ?
C13 C27 H27A 110.0 . . ?
C13 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C19 C28 C14 121.4(3) . . ?
C52 C28 C14 120.6(4) . . ?
C52 C28 C19 118.0(4) . . ?
C40 C29 H29 120.0 . . ?
C40 C29 C53 120.1(4) . . ?
C53 C29 H29 120.0 . . ?
S1AA C30 H30A 109.4 . . ?
S1AA C30 H30B 109.4 . . ?
C23 C30 S1AA 111.3(3) . . ?
C23 C30 H30A 109.4 . . ?
C23 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C15 C31 H31 119.7 . . ?
C25 C31 C15 120.5(4) . . ?
C25 C31 H31 119.7 . . ?
C17 C32 H32 119.9 . . ?
C17 C32 C49 120.3(4) . . ?
C49 C32 H32 119.9 . . ?
S C33 H33A 109.4 . . ?
S C33 H33B 109.4 . . ?
C14 C33 S 111.2(2) . . ?
C14 C33 H33A 109.4 . . ?
C14 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C43 C34 H34 119.7 . . ?
C45 C34 H34 119.7 . . ?
C45 C34 C43 120.5(4) . . ?
C12 C35 H35 119.8 . . ?
C43 C35 C12 120.4(4) . . ?
C43 C35 H35 119.8 . . ?
S2AA C36 H36A 109.8 . . ?
S2AA C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C38 C36 S2AA 109.3(2) . . ?
C38 C36 H36A 109.8 . . ?
C38 C36 H36B 109.8 . . ?
C18 C37 H37 119.6 . . ?
C22 C37 C18 120.8(4) . . ?
C22 C37 H37 119.6 . . ?
C11 C38 C36 112.3(3) . . ?
C11 C38 H38A 109.1 . . ?
C11 C38 H38B 109.1 . . ?
C36 C38 H38A 109.1 . . ?
C36 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
C25 C39 H39 119.9 . . ?
C25 C39 C77 120.2(4) . . ?
C77 C39 H39 119.9 . . ?
C29 C40 H40 120.3 . . ?
C29 C40 C44 119.3(4) . . ?
C44 C40 H40 120.3 . . ?
C16 C41 H41 119.5 . . ?
C53 C41 C16 121.0(4) . . ?
C53 C41 H41 119.5 . . ?
S4AA C42 H42A 109.9 . . ?
S4AA C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C47 C42 S4AA 109.0(2) . . ?
C47 C42 H42A 109.9 . . ?
C47 C42 H42B 109.9 . . ?
C34 C43 H43 120.3 . . ?
C35 C43 C34 119.3(4) . . ?
C35 C43 H43 120.3 . . ?
C16 C44 C40 121.6(4) . . ?
C16 C44 H44 119.2 . . ?
C40 C44 H44 119.2 . . ?
C11 C45 H45 119.6 . . ?
C34 C45 C11 120.7(4) . . ?
C34 C45 H45 119.6 . . ?
C20 C46 C22 121.0(3) . . ?
C20 C46 H46 119.5 . . ?
C22 C46 H46 119.5 . . ?
C15 C47 C42 112.9(3) . . ?
C15 C47 H47A 109.0 . . ?
C15 C47 H47B 109.0 . . ?
C42 C47 H47A 109.0 . . ?
C42 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C57 C48 H48 120.1 . . ?
C57 C48 C69 119.8(4) . . ?
C69 C48 H48 120.1 . . ?
C24 C49 C32 119.1(4) . . ?
C24 C49 H49 120.5 . . ?
C32 C49 H49 120.5 . . ?
C15 C51 H51 119.4 . . ?
C15 C51 C77 121.1(4) . . ?
C77 C51 H51 119.4 . . ?
C28 C52 H52 119.5 . . ?
C28 C52 C69 121.0(5) . . ?
C69 C52 H52 119.5 . . ?
C29 C53 H53 119.9 . . ?
C41 C53 C29 120.2(4) . . ?
C41 C53 H53 119.9 . . ?
C17 C56 C101 119.8(4) . . ?
C59 C56 C17 118.0(4) . . ?
C59 C56 C101 122.1(4) . . ?
C19 C57 H57 120.0 . . ?
C48 C57 C19 120.1(5) . . ?
C48 C57 H57 120.0 . . ?
C24 C59 H59 119.6 . . ?
C56 C59 C24 120.7(4) . . ?
C56 C59 H59 119.6 . . ?
C48 C69 C52 120.1(5) . . ?
C48 C69 H69 120.0 . . ?
C52 C69 H69 120.0 . . ?
C39 C77 C51 119.2(4) . . ?
C39 C77 H77 120.4 . . ?
C51 C77 H77 120.4 . . ?
S3AA C102 H10A 109.1 . . ?
S3AA C102 H10B 109.1 . . ?
H10A C102 H10B 107.8 . . ?
C101 C102 S3AA 112.5(3) . . ?
C101 C102 H10A 109.1 . . ?
C101 C102 H10B 109.1 . . ?
C56 C101 C102 117.2(3) . . ?
C56 C101 H10C 108.0 . . ?
C56 C101 H10D 108.0 . . ?
C102 C101 H10C 108.0 . . ?
C102 C101 H10D 108.0 . . ?
H10C C101 H10D 107.2 . . ?
Cl1_2 C1_2 H1A_2 109.5 . . ?
Cl1_2 C1_2 H1B_2 109.5 . . ?
Cl2_2 C1_2 Cl1_2 110.8 . . ?
Cl2_2 C1_2 H1A_2 109.5 . . ?
Cl2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
Cl1_1 C1_1 H1A_1 109.5 . . ?
Cl1_1 C1_1 H1B_1 109.5 . . ?
Cl2_1 C1_1 Cl1_1 110.8 . . ?
Cl2_1 C1_1 H1A_1 109.5 . . ?
Cl2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
Cl1_3 C1_3 H1A_3 109.5 . . ?
Cl1_3 C1_3 H1B_3 109.5 . . ?
Cl2_3 C1_3 Cl1_3 110.8 . . ?
Cl2_3 C1_3 H1A_3 109.5 . . ?
Cl2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 108.1 . . ?

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
Ni1 S0AA C27 C13 91.7(2) . . . . ?
Ni1 S C33 C14 178.8(2) . . . . ?
Ni1 S3AA C102 C101 58.7(3) . . . . ?
Ni1 S4AA C42 C47 162.7(2) . . . . ?
Ni2 S0AA C27 C13 -173.3(2) . . . . ?
Ni2 S1AA C30 C23 -73.7(3) . . . . ?
Ni2 S2AA C36 C38 -87.4(2) . . . . ?
Ni2 S3AA C102 C101 145.6(2) . . . . ?
Ni3 S C33 C14 -85.3(3) . . . . ?
Ni3 S1AA C30 C23 -159.2(2) 2_556 . . . ?
Ni3 S2AA C36 C38 -178.1(2) 2_556 . . . ?
Ni3 S4AA C42 C47 -105.9(2) . . . . ?
S2AA C36 C38 C11 176.3(2) . . . . ?
S3AA C102 C101 C56 61.6(4) . . . . ?
S4AA C42 C47 C15 -162.5(3) . . . . ?
C11 C12 C35 C43 0.2(6) . . . . ?
C12 C11 C38 C36 -62.6(4) . . . . ?
C12 C11 C45 C34 0.6(6) . . . . ?
C12 C35 C43 C34 -0.1(7) . . . . ?
C13 C22 C37 C18 -175.3(4) . . . . ?
C13 C22 C46 C20 175.0(3) . . . . ?
C14 C28 C52 C69 179.3(4) . . . . ?
C15 C51 C77 C39 -0.3(7) . . . . ?
C16 C23 C30 S1AA -60.7(4) . . . . ?
C16 C41 C53 C29 1.4(9) . . . . ?
C17 C32 C49 C24 -0.7(7) . . . . ?
C17 C56 C59 C24 -0.6(6) . . . . ?
C17 C56 C101 C102 -148.8(3) . . . . ?
C19 C28 C52 C69 0.7(7) . . . . ?
C21 C18 C37 C22 0.3(7) . . . . ?
C21 C20 C46 C22 0.1(6) . . . . ?
C22 C13 C27 S0AA -169.3(3) . . . . ?
C23 C16 C41 C53 178.9(5) . . . . ?
C23 C16 C44 C40 179.9(4) . . . . ?
C25 C39 C77 C51 0.2(7) . . . . ?
C27 C13 C22 C37 -134.1(4) . . . . ?
C27 C13 C22 C46 50.6(5) . . . . ?
C28 C14 C33 S -175.9(3) . . . . ?
C28 C19 C57 C48 0.3(7) . . . . ?
C28 C52 C69 C48 0.2(8) . . . . ?
C29 C40 C44 C16 1.0(7) . . . . ?
C31 C15 C47 C42 -98.1(4) . . . . ?
C31 C15 C51 C77 -0.1(6) . . . . ?
C31 C25 C39 C77 0.3(6) . . . . ?
C32 C17 C56 C59 0.1(6) . . . . ?
C32 C17 C56 C101 -177.0(4) . . . . ?
C33 C14 C28 C19 -50.2(5) . . . . ?
C33 C14 C28 C52 131.2(4) . . . . ?
C37 C18 C21 C20 -0.6(7) . . . . ?
C37 C22 C46 C20 -0.4(5) . . . . ?
C38 C11 C12 C35 179.9(4) . . . . ?
C38 C11 C45 C34 -179.8(3) . . . . ?
C39 C25 C31 C15 -0.7(6) . . . . ?
C40 C29 C53 C41 -0.3(9) . . . . ?
C41 C16 C23 C30 -51.8(5) . . . . ?
C41 C16 C44 C40 0.0(6) . . . . ?
C43 C34 C45 C11 -0.4(6) . . . . ?
C44 C16 C23 C30 128.4(4) . . . . ?
C44 C16 C41 C53 -1.2(7) . . . . ?
C45 C11 C12 C35 -0.5(6) . . . . ?
C45 C11 C38 C36 117.8(4) . . . . ?
C45 C34 C43 C35 0.2(7) . . . . ?
C46 C20 C21 C18 0.4(6) . . . . ?
C46 C22 C37 C18 0.2(6) . . . . ?
C47 C15 C31 C25 -176.7(3) . . . . ?
C47 C15 C51 C77 177.2(4) . . . . ?
C49 C24 C59 C56 0.5(6) . . . . ?
C51 C15 C31 C25 0.6(6) . . . . ?
C51 C15 C47 C42 84.6(4) . . . . ?
C53 C29 C40 C44 -0.9(8) . . . . ?
C56 C17 C32 C49 0.6(6) . . . . ?
C57 C19 C28 C14 -179.6(4) . . . . ?
C57 C19 C28 C52 -1.0(7) . . . . ?
C57 C48 C69 C52 -0.9(8) . . . . ?
C59 C24 C49 C32 0.2(7) . . . . ?
C59 C56 C101 C102 34.2(5) . . . . ?
C69 C48 C57 C19 0.6(8) . . . . ?
C101 C56 C59 C24 176.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ni4_0m
_database_code_depnum_ccdc_archive 'CCDC 1419754'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2015.06.29 svn.r3191 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H72 Ni4 S8'
_chemical_formula_sum            'C64 H72 Ni4 S8'
_chemical_formula_weight         1332.53
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9570(9)
_cell_length_b                   15.3918(10)
_cell_length_c                   16.9527(11)
_cell_angle_alpha                86.571(2)
_cell_angle_beta                 70.541(2)
_cell_angle_gamma                73.400(2)
_cell_volume                     3052.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      3.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.233
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0703 before and 0.0388 after correction.
The Ratio of minimum to maximum transmission is 0.7717.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36951
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.643
_diffrn_reflns_theta_max         66.643
_diffrn_reflns_theta_min         3.771
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9930
_reflns_number_total             10539
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+1.3661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C9(H9A,H9B), C34(H34A,H34B), C57(H57A,H57B), C33(H33A,H33B),
 C58(H58A,H58B), C2(H2A,H2B), C17(H17A,H17B), C1(H1A,H1B), C25(H25A,H25B),
 C41(H41A,H41B), C10(H10A,H10B), C18(H18A,H18B), C50(H50A,H50B), C26(H26A,H26B),
  C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C36(H36), C12(H12), C4(H4), C5(H5), C16(H16), C28(H28),
 C38(H38), C13(H13), C8(H8), C40(H40), C44(H44), C15(H15), C14(H14), C20(H20),
 C63(H63), C52(H52), C64(H64), C24(H24), C37(H37), C32(H32), C29(H29), C56(H56),
  C6(H6), C39(H39), C62(H62), C22(H22), C23(H23), C30(H30), C48(H48), C7(H7),
 C46(H46), C31(H31), C53(H53), C45(H45), C55(H55), C47(H47), C54(H54), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.17113(2) 0.74091(2) 0.40607(2) 0.01433(6) Uani 1 1 d . . . . .
Ni3 Ni 0.42643(2) 0.77792(2) 0.44221(2) 0.01421(6) Uani 1 1 d . . . . .
Ni4 Ni 0.36700(2) 0.63212(2) 0.41409(2) 0.01360(6) Uani 1 1 d . . . . .
Ni2 Ni 0.22895(2) 0.88687(2) 0.43482(2) 0.01451(6) Uani 1 1 d . . . . .
S4 S 0.39903(3) 0.66627(2) 0.52742(2) 0.01470(8) Uani 1 1 d . . . . .
S5 S 0.53149(3) 0.66308(2) 0.35241(2) 0.01533(8) Uani 1 1 d . . . . .
S1 S 0.15937(3) 0.86754(2) 0.33690(2) 0.01590(8) Uani 1 1 d . . . . .
S2 S 0.08312(3) 0.83792(2) 0.51425(2) 0.01559(8) Uani 1 1 d . . . . .
S6 S 0.19446(3) 0.61619(2) 0.47750(2) 0.01565(8) Uani 1 1 d . . . . .
S7 S 0.30693(3) 0.64967(2) 0.30430(2) 0.01487(8) Uani 1 1 d . . . . .
S3 S 0.30905(3) 0.89121(2) 0.53034(2) 0.01669(8) Uani 1 1 d . . . . .
S8 S 0.40242(3) 0.88399(2) 0.35050(2) 0.01590(8) Uani 1 1 d . . . . .
C49 C 0.23392(13) 0.85875(10) 0.63409(9) 0.0191(3) Uani 1 1 d . . . . .
H49A H 0.2012 0.8095 0.6287 0.023 Uiso 1 1 calc R . . . .
H49B H 0.2882 0.8358 0.6652 0.023 Uiso 1 1 calc R . . . .
C3 C -0.15291(13) 0.78978(11) 0.56580(10) 0.0207(3) Uani 1 1 d . . . . .
C35 C 0.53606(13) 0.67727(11) 0.65174(10) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.14478(13) 0.55843(11) 0.72659(10) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.55859(13) 0.68914(10) 0.24219(9) 0.0179(3) Uani 1 1 d . . . . .
H9A H 0.4856 0.7200 0.2328 0.021 Uiso 1 1 calc R . . . .
H9B H 0.6076 0.7306 0.2265 0.021 Uiso 1 1 calc R . . . .
C34 C 0.60041(13) 0.63967(11) 0.56341(10) 0.0197(3) Uani 1 1 d . . . . .
H34A H 0.6742 0.5964 0.5619 0.024 Uiso 1 1 calc R . . . .
H34B H 0.6172 0.6900 0.5269 0.024 Uiso 1 1 calc R . . . .
C57 C 0.26209(13) 0.85461(10) 0.23165(9) 0.0178(3) Uani 1 1 d . . . . .
H57A H 0.3389 0.8215 0.2335 0.021 Uiso 1 1 calc R . . . .
H57B H 0.2417 0.8182 0.1960 0.021 Uiso 1 1 calc R . . . .
C33 C 0.53661(13) 0.59168(10) 0.52826(10) 0.0178(3) Uani 1 1 d . . . . .
H33A H 0.5240 0.5388 0.5624 0.021 Uiso 1 1 calc R . . . .
H33B H 0.5841 0.5688 0.4704 0.021 Uiso 1 1 calc R . . . .
C59 C 0.34169(14) 0.93208(10) 0.10320(10) 0.0213(3) Uani 1 1 d . . . . .
C58 C 0.26483(15) 0.94636(11) 0.19332(10) 0.0228(3) Uani 1 1 d . . . . .
H58A H 0.1868 0.9823 0.1964 0.027 Uiso 1 1 calc R . . . .
H58B H 0.2935 0.9804 0.2250 0.027 Uiso 1 1 calc R . . . .
C27 C 0.15256(14) 0.63526(11) 0.19076(11) 0.0239(3) Uani 1 1 d . . . . .
C2 C -0.12727(13) 0.85285(11) 0.49475(10) 0.0211(3) Uani 1 1 d . . . . .
H2A H -0.2001 0.8946 0.4925 0.025 Uiso 1 1 calc R . . . .
H2B H -0.0899 0.8165 0.4414 0.025 Uiso 1 1 calc R . . . .
C60 C 0.29579(15) 0.94686(11) 0.03832(11) 0.0255(4) Uani 1 1 d . . . . .
H60 H 0.2155 0.9690 0.0508 0.031 Uiso 1 1 calc R . . . .
C17 C 0.14311(13) 0.63465(10) 0.59089(9) 0.0181(3) Uani 1 1 d . . . . .
H17A H 0.1702 0.6834 0.6057 0.022 Uiso 1 1 calc R . . . .
H17B H 0.0586 0.6541 0.6117 0.022 Uiso 1 1 calc R . . . .
C61 C 0.36638(17) 0.92948(12) -0.04431(11) 0.0306(4) Uani 1 1 d . . . . .
H61 H 0.3343 0.9401 -0.0881 0.037 Uiso 1 1 calc R . . . .
C1 C -0.05076(13) 0.90878(10) 0.50240(10) 0.0188(3) Uani 1 1 d . . . . .
H1A H -0.0924 0.9516 0.5514 0.023 Uiso 1 1 calc R . . . .
H1B H -0.0331 0.9449 0.4519 0.023 Uiso 1 1 calc R . . . .
C25 C 0.25647(15) 0.55416(11) 0.28956(11) 0.0228(3) Uani 1 1 d . . . . .
H25A H 0.3149 0.5141 0.2425 0.027 Uiso 1 1 calc R . . . .
H25B H 0.2459 0.5184 0.3407 0.027 Uiso 1 1 calc R . . . .
C11 C 0.62404(14) 0.61959(10) 0.09739(10) 0.0224(3) Uani 1 1 d . . . . .
C36 C 0.49612(16) 0.62100(12) 0.71484(11) 0.0279(4) Uani 1 1 d . . . . .
H36 H 0.5097 0.5587 0.7017 0.033 Uiso 1 1 calc R . . . .
C12 C 0.72236(15) 0.63129(11) 0.03737(11) 0.0268(4) Uani 1 1 d . . . . .
H12 H 0.7882 0.6262 0.0524 0.032 Uiso 1 1 calc R . . . .
C4 C -0.12976(14) 0.69732(11) 0.54991(11) 0.0250(3) Uani 1 1 d . . . . .
H4 H -0.0999 0.6741 0.4937 0.030 Uiso 1 1 calc R . . . .
C41 C 0.44728(14) 0.98008(11) 0.37299(11) 0.0236(3) Uani 1 1 d . . . . .
H41A H 0.4434 1.0250 0.3290 0.028 Uiso 1 1 calc R . . . .
H41B H 0.3941 1.0100 0.4272 0.028 Uiso 1 1 calc R . . . .
C5 C -0.14957(15) 0.63839(12) 0.61500(13) 0.0311(4) Uani 1 1 d . . . . .
H5 H -0.1329 0.5754 0.6030 0.037 Uiso 1 1 calc R . . . .
C16 C 0.52913(16) 0.62708(12) 0.07340(11) 0.0296(4) Uani 1 1 d . . . . .
H16 H 0.4614 0.6190 0.1135 0.036 Uiso 1 1 calc R . . . .
C10 C 0.61750(15) 0.60188(11) 0.18769(10) 0.0240(3) Uani 1 1 d . . . . .
H10A H 0.6955 0.5763 0.1904 0.029 Uiso 1 1 calc R . . . .
H10B H 0.5747 0.5567 0.2095 0.029 Uiso 1 1 calc R . . . .
C43 C 0.65566(14) 0.89019(12) 0.30284(12) 0.0297(4) Uani 1 1 d . . . . .
C18 C 0.18658(15) 0.54719(11) 0.63237(10) 0.0247(3) Uani 1 1 d . . . . .
H18A H 0.1608 0.4984 0.6162 0.030 Uiso 1 1 calc R . . . .
H18B H 0.2711 0.5284 0.6117 0.030 Uiso 1 1 calc R . . . .
C51 C 0.08054(14) 0.91515(11) 0.76981(10) 0.0260(4) Uani 1 1 d . . . . .
C28 C 0.09836(14) 0.72674(12) 0.19006(11) 0.0252(4) Uani 1 1 d . . . . .
H28 H 0.0531 0.7596 0.2415 0.030 Uiso 1 1 calc R . . . .
C38 C 0.41580(17) 0.74496(13) 0.81608(12) 0.0342(4) Uani 1 1 d . . . . .
H38 H 0.3747 0.7682 0.8719 0.041 Uiso 1 1 calc R . . . .
C13 C 0.72509(16) 0.65044(12) -0.04465(11) 0.0305(4) Uani 1 1 d . . . . .
H13 H 0.7926 0.6584 -0.0851 0.037 Uiso 1 1 calc R . . . .
C8 C -0.19734(15) 0.82194(12) 0.64870(11) 0.0288(4) Uani 1 1 d . . . . .
H8 H -0.2142 0.8849 0.6609 0.035 Uiso 1 1 calc R . . . .
C40 C 0.51509(15) 0.76787(11) 0.67246(11) 0.0265(4) Uani 1 1 d . . . . .
H40 H 0.5421 0.8073 0.6304 0.032 Uiso 1 1 calc R . . . .
C44 C 0.66180(16) 0.91189(13) 0.22075(12) 0.0345(4) Uani 1 1 d . . . . .
H44 H 0.6099 0.9655 0.2108 0.041 Uiso 1 1 calc R . . . .
C15 C 0.53190(17) 0.64608(14) -0.00808(12) 0.0344(4) Uani 1 1 d . . . . .
H15 H 0.4663 0.6510 -0.0233 0.041 Uiso 1 1 calc R . . . .
C14 C 0.62967(17) 0.65793(12) -0.06722(11) 0.0315(4) Uani 1 1 d . . . . .
H14 H 0.6314 0.6711 -0.1230 0.038 Uiso 1 1 calc R . . . .
C20 C 0.07036(16) 0.51238(15) 0.77684(13) 0.0377(5) Uani 1 1 d . . . . .
H20 H 0.0444 0.4729 0.7519 0.045 Uiso 1 1 calc R . . . .
C63 C 0.52989(16) 0.88182(12) 0.00075(12) 0.0304(4) Uani 1 1 d . . . . .
H63 H 0.6103 0.8599 -0.0121 0.037 Uiso 1 1 calc R . . . .
C52 C 0.00492(16) 0.86393(13) 0.78414(12) 0.0340(4) Uani 1 1 d . . . . .
H52 H -0.0133 0.8460 0.7389 0.041 Uiso 1 1 calc R . . . .
C50 C 0.13851(15) 0.94026(11) 0.68229(10) 0.0247(3) Uani 1 1 d . . . . .
H50A H 0.1706 0.9908 0.6848 0.030 Uiso 1 1 calc R . . . .
H50B H 0.0820 0.9610 0.6528 0.030 Uiso 1 1 calc R . . . .
C64 C 0.45943(15) 0.89894(11) 0.08349(11) 0.0251(4) Uani 1 1 d . . . . .
H64 H 0.4919 0.8879 0.1271 0.030 Uiso 1 1 calc R . . . .
C26 C 0.14397(16) 0.58599(12) 0.27133(11) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.1168 0.5326 0.2688 0.033 Uiso 1 1 calc R . . . .
H26B H 0.0863 0.6267 0.3182 0.033 Uiso 1 1 calc R . . . .
C24 C 0.18088(16) 0.61530(12) 0.76504(11) 0.0298(4) Uani 1 1 d . . . . .
H24 H 0.2320 0.6472 0.7317 0.036 Uiso 1 1 calc R . . . .
C37 C 0.43701(18) 0.65433(13) 0.79619(12) 0.0356(4) Uani 1 1 d . . . . .
H37 H 0.4109 0.6149 0.8386 0.043 Uiso 1 1 calc R . . . .
C32 C 0.21728(18) 0.58877(13) 0.11443(13) 0.0376(5) Uani 1 1 d . . . . .
H32 H 0.2549 0.5259 0.1135 0.045 Uiso 1 1 calc R . . . .
C29 C 0.10933(17) 0.77136(13) 0.11485(13) 0.0332(4) Uani 1 1 d . . . . .
H29 H 0.0719 0.8343 0.1153 0.040 Uiso 1 1 calc R . . . .
C42 C 0.56837(15) 0.94969(13) 0.37656(12) 0.0302(4) Uani 1 1 d . . . . .
H42A H 0.5927 1.0043 0.3803 0.036 Uiso 1 1 calc R . . . .
H42B H 0.5675 0.9162 0.4284 0.036 Uiso 1 1 calc R . . . .
C56 C 0.10657(19) 0.94032(15) 0.83718(12) 0.0420(5) Uani 1 1 d . . . . .
H56 H 0.1583 0.9759 0.8278 0.050 Uiso 1 1 calc R . . . .
C6 C -0.19330(16) 0.67108(13) 0.69697(13) 0.0357(4) Uani 1 1 d . . . . .
H6 H -0.2068 0.6308 0.7415 0.043 Uiso 1 1 calc R . . . .
C39 C 0.45499(17) 0.80142(12) 0.75397(12) 0.0333(4) Uani 1 1 d . . . . .
H39 H 0.4406 0.8638 0.7672 0.040 Uiso 1 1 calc R . . . .
C62 C 0.48301(17) 0.89677(12) -0.06320(11) 0.0330(4) Uani 1 1 d . . . . .
H62 H 0.5311 0.8845 -0.1199 0.040 Uiso 1 1 calc R . . . .
C22 C 0.0703(2) 0.58083(18) 0.90074(13) 0.0558(7) Uani 1 1 d . . . . .
H22 H 0.0451 0.5886 0.9600 0.067 Uiso 1 1 calc R . . . .
C23 C 0.1438(2) 0.62646(14) 0.85108(13) 0.0459(6) Uani 1 1 d . . . . .
H23 H 0.1694 0.6660 0.8762 0.055 Uiso 1 1 calc R . . . .
C30 C 0.17441(17) 0.72410(15) 0.04002(12) 0.0387(5) Uani 1 1 d . . . . .
H30 H 0.1825 0.7544 -0.0112 0.046 Uiso 1 1 calc R . . . .
C48 C 0.73159(17) 0.81107(15) 0.31545(15) 0.0423(5) Uani 1 1 d . . . . .
H48 H 0.7290 0.7944 0.3708 0.051 Uiso 1 1 calc R . . . .
C7 C -0.21741(17) 0.76310(14) 0.71388(12) 0.0369(4) Uani 1 1 d . . . . .
H7 H -0.2477 0.7860 0.7702 0.044 Uiso 1 1 calc R . . . .
C46 C 0.81716(18) 0.77935(16) 0.16691(17) 0.0517(6) Uani 1 1 d . . . . .
H46 H 0.8728 0.7419 0.1209 0.062 Uiso 1 1 calc R . . . .
C31 C 0.22767(19) 0.63283(16) 0.03970(13) 0.0446(5) Uani 1 1 d . . . . .
H31 H 0.2717 0.6000 -0.0119 0.053 Uiso 1 1 calc R . . . .
C53 C -0.04503(18) 0.83827(16) 0.86566(16) 0.0537(7) Uani 1 1 d . . . . .
H53 H -0.0977 0.8034 0.8761 0.064 Uiso 1 1 calc R . . . .
C45 C 0.74166(17) 0.85733(15) 0.15328(14) 0.0428(5) Uani 1 1 d . . . . .
H45 H 0.7444 0.8736 0.0978 0.051 Uiso 1 1 calc R . . . .
C55 C 0.0583(2) 0.91422(18) 0.91698(14) 0.0557(7) Uani 1 1 d . . . . .
H55 H 0.0776 0.9310 0.9621 0.067 Uiso 1 1 calc R . . . .
C47 C 0.81161(18) 0.75591(16) 0.24755(19) 0.0547(6) Uani 1 1 d . . . . .
H47 H 0.8628 0.7016 0.2570 0.066 Uiso 1 1 calc R . . . .
C54 C -0.0166(2) 0.86452(18) 0.93089(13) 0.0576(8) Uani 1 1 d . . . . .
H54 H -0.0503 0.8473 0.9862 0.069 Uiso 1 1 calc R . . . .
C21 C 0.03350(17) 0.52388(19) 0.86407(15) 0.0560(7) Uani 1 1 d . . . . .
H21 H -0.0173 0.4921 0.8981 0.067 Uiso 1 1 calc R . . . .


_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 Ni4 2.6529(4) . ?
Ni1 Ni2 2.6799(4) . ?
Ni1 S1 2.2076(4) . ?
Ni1 S2 2.2033(4) . ?
Ni1 S6 2.2084(4) . ?
Ni1 S7 2.2137(4) . ?
Ni3 Ni4 2.6864(4) . ?
Ni3 Ni2 2.6668(4) . ?
Ni3 S4 2.2081(4) . ?
Ni3 S5 2.2049(4) . ?
Ni3 S3 2.2063(4) . ?
Ni3 S8 2.2154(4) . ?
Ni4 S4 2.2173(4) . ?
Ni4 S5 2.2133(4) . ?
Ni4 S6 2.2122(4) . ?
Ni4 S7 2.2198(4) . ?
Ni2 S1 2.2061(4) . ?
Ni2 S2 2.2245(4) . ?
Ni2 S3 2.2081(4) . ?
Ni2 S8 2.2151(4) . ?
S4 C33 1.8280(15) . ?
S5 C9 1.8245(15) . ?
S1 C57 1.8175(15) . ?
S2 C1 1.8341(15) . ?
S6 C17 1.8231(15) . ?
S7 C25 1.8311(16) . ?
S3 C49 1.8229(16) . ?
S8 C41 1.8376(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(2) . ?
C3 C2 1.510(2) . ?
C3 C4 1.391(2) . ?
C3 C8 1.390(3) . ?
C35 C34 1.506(2) . ?
C35 C36 1.392(2) . ?
C35 C40 1.386(2) . ?
C19 C18 1.509(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.384(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.521(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.524(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C59 C58 1.508(2) . ?
C59 C60 1.394(2) . ?
C59 C64 1.391(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C27 C28 1.384(2) . ?
C27 C26 1.509(2) . ?
C27 C32 1.391(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.525(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.392(3) . ?
C11 C10 1.517(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.525(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C43 C44 1.393(3) . ?
C43 C42 1.511(3) . ?
C43 C48 1.386(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C51 C52 1.378(3) . ?
C51 C50 1.507(2) . ?
C51 C56 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(3) . ?
C38 C39 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.386(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.400(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.387(3) . ?
C63 C62 1.388(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.403(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C64 H64 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.380(3) . ?
C37 H37 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C55 1.377(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C39 H39 0.9500 . ?
C62 H62 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C22 C21 1.372(4) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.376(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(3) . ?
C7 H7 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.378(4) . ?
C46 C47 1.376(4) . ?
C31 H31 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C45 H45 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.354(4) . ?
C47 H47 0.9500 . ?
C54 H54 0.9500 . ?
C21 H21 0.9500 . ?

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
Ni4 Ni1 Ni2 90.874(11) . . ?
S1 Ni1 Ni4 122.990(15) . . ?
S1 Ni1 Ni2 52.588(12) . . ?
S1 Ni1 S6 175.409(18) . . ?
S1 Ni1 S7 97.568(16) . . ?
S2 Ni1 Ni4 112.002(14) . . ?
S2 Ni1 Ni2 53.114(12) . . ?
S2 Ni1 S1 81.787(16) . . ?
S2 Ni1 S6 97.247(17) . . ?
S2 Ni1 S7 161.943(18) . . ?
S6 Ni1 Ni4 53.188(12) . . ?
S6 Ni1 Ni2 123.364(15) . . ?
S6 Ni1 S7 81.947(16) . . ?
S7 Ni1 Ni4 53.352(12) . . ?
S7 Ni1 Ni2 112.461(14) . . ?
Ni2 Ni3 Ni4 90.435(11) . . ?
S4 Ni3 Ni4 52.780(12) . . ?
S4 Ni3 Ni2 111.176(15) . . ?
S4 Ni3 S8 160.766(18) . . ?
S5 Ni3 Ni4 52.696(12) . . ?
S5 Ni3 Ni2 123.095(15) . . ?
S5 Ni3 S4 81.673(16) . . ?
S5 Ni3 S3 175.339(18) . . ?
S5 Ni3 S8 98.022(17) . . ?
S3 Ni3 Ni4 123.308(15) . . ?
S3 Ni3 Ni2 52.864(12) . . ?
S3 Ni3 S4 97.555(17) . . ?
S3 Ni3 S8 81.177(16) . . ?
S8 Ni3 Ni4 112.029(14) . . ?
S8 Ni3 Ni2 52.988(12) . . ?
Ni1 Ni4 Ni3 89.423(11) . . ?
S4 Ni4 Ni1 110.621(14) . . ?
S4 Ni4 Ni3 52.469(12) . . ?
S4 Ni4 S7 159.979(18) . . ?
S5 Ni4 Ni1 122.048(15) . . ?
S5 Ni4 Ni3 52.410(12) . . ?
S5 Ni4 S4 81.280(15) . . ?
S5 Ni4 S7 97.550(16) . . ?
S6 Ni4 Ni1 53.055(12) . . ?
S6 Ni4 Ni3 122.444(15) . . ?
S6 Ni4 S4 97.411(16) . . ?
S6 Ni4 S5 174.188(18) . . ?
S6 Ni4 S7 81.723(15) . . ?
S7 Ni4 Ni1 53.140(12) . . ?
S7 Ni4 Ni3 111.269(14) . . ?
Ni3 Ni2 Ni1 89.267(11) . . ?
S1 Ni2 Ni1 52.639(11) . . ?
S1 Ni2 Ni3 121.682(15) . . ?
S1 Ni2 S2 81.345(16) . . ?
S1 Ni2 S3 174.024(18) . . ?
S1 Ni2 S8 97.094(17) . . ?
S2 Ni2 Ni1 52.392(12) . . ?
S2 Ni2 Ni3 110.938(14) . . ?
S3 Ni2 Ni1 122.612(14) . . ?
S3 Ni2 Ni3 52.806(12) . . ?
S3 Ni2 S2 98.332(17) . . ?
S3 Ni2 S8 81.145(17) . . ?
S8 Ni2 Ni1 111.082(14) . . ?
S8 Ni2 Ni3 52.997(12) . . ?
S8 Ni2 S2 159.964(18) . . ?
Ni3 S4 Ni4 74.751(14) . . ?
C33 S4 Ni3 109.65(5) . . ?
C33 S4 Ni4 108.81(5) . . ?
Ni3 S5 Ni4 74.894(15) . . ?
C9 S5 Ni3 115.44(5) . . ?
C9 S5 Ni4 114.25(5) . . ?
Ni2 S1 Ni1 74.773(14) . . ?
C57 S1 Ni1 113.94(5) . . ?
C57 S1 Ni2 113.69(5) . . ?
Ni1 S2 Ni2 74.494(15) . . ?
C1 S2 Ni1 108.19(5) . . ?
C1 S2 Ni2 110.30(5) . . ?
Ni1 S6 Ni4 73.757(14) . . ?
C17 S6 Ni1 114.91(5) . . ?
C17 S6 Ni4 114.46(5) . . ?
Ni1 S7 Ni4 73.508(14) . . ?
C25 S7 Ni1 108.27(6) . . ?
C25 S7 Ni4 111.40(5) . . ?
Ni3 S3 Ni2 74.330(15) . . ?
C49 S3 Ni3 115.51(5) . . ?
C49 S3 Ni2 114.66(5) . . ?
Ni2 S8 Ni3 74.014(14) . . ?
C41 S8 Ni3 109.21(6) . . ?
C41 S8 Ni2 111.92(6) . . ?
S3 C49 H49A 109.6 . . ?
S3 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 S3 110.16(11) . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C4 C3 C2 120.69(15) . . ?
C8 C3 C2 121.07(15) . . ?
C8 C3 C4 118.22(15) . . ?
C36 C35 C34 120.26(14) . . ?
C40 C35 C34 121.36(15) . . ?
C40 C35 C36 118.38(15) . . ?
C20 C19 C18 121.55(17) . . ?
C24 C19 C18 120.14(15) . . ?
C24 C19 C20 118.31(17) . . ?
S5 C9 H9A 109.7 . . ?
S5 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 S5 110.00(10) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C35 C34 C33 113.81(13) . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
S1 C57 H57A 109.4 . . ?
S1 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 S1 111.35(11) . . ?
C58 C57 H57A 109.4 . . ?
C58 C57 H57B 109.4 . . ?
S4 C33 H33A 109.1 . . ?
S4 C33 H33B 109.1 . . ?
C34 C33 S4 112.34(10) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C60 C59 C58 120.64(15) . . ?
C64 C59 C58 120.49(15) . . ?
C64 C59 C60 118.78(15) . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C59 C58 C57 109.39(13) . . ?
C59 C58 H58A 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C28 C27 C26 121.86(16) . . ?
C28 C27 C32 118.19(16) . . ?
C32 C27 C26 119.94(16) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C3 C2 C1 113.74(13) . . ?
H2A C2 H2B 107.7 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.52(17) . . ?
C61 C60 H60 119.7 . . ?
S6 C17 H17A 109.6 . . ?
S6 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 S6 110.09(11) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.25(17) . . ?
C62 C61 H61 119.9 . . ?
S2 C1 H1A 109.1 . . ?
S2 C1 H1B 109.1 . . ?
C2 C1 S2 112.44(10) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
S7 C25 H25A 109.3 . . ?
S7 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 S7 111.81(11) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C12 C11 C16 118.37(15) . . ?
C12 C11 C10 121.63(16) . . ?
C16 C11 C10 119.98(15) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.03(16) . . ?
C37 C36 H36 119.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.58(17) . . ?
C13 C12 H12 119.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.05(17) . . ?
C5 C4 H4 119.5 . . ?
S8 C41 H41A 109.3 . . ?
S8 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 S8 111.66(11) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.18(17) . . ?
C6 C5 H5 119.9 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.04(17) . . ?
C15 C16 H16 119.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 C9 111.06(13) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C44 C43 C42 121.64(17) . . ?
C48 C43 C44 117.94(19) . . ?
C48 C43 C42 120.42(18) . . ?
C19 C18 C17 112.21(13) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C52 C51 C50 120.63(16) . . ?
C52 C51 C56 119.09(18) . . ?
C56 C51 C50 120.23(18) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.89(17) . . ?
C29 C28 H28 119.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C39 C38 C37 119.32(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.19(17) . . ?
C14 C13 H13 119.9 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.80(17) . . ?
C7 C8 H8 119.6 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.56(16) . . ?
C39 C40 H40 119.7 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(2) . . ?
C45 C44 H44 119.2 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.25(18) . . ?
C14 C15 H15 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.58(16) . . ?
C15 C14 H14 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.01(17) . . ?
C62 C63 H63 120.0 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.9(2) . . ?
C53 C52 H52 120.1 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 C49 110.34(13) . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.58(16) . . ?
C63 C64 H64 119.7 . . ?
C27 C26 C25 113.77(14) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.08(19) . . ?
C23 C24 H24 119.5 . . ?
C36 C37 C38 120.14(17) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 120.98(18) . . ?
C31 C32 H32 119.5 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.93(18) . . ?
C30 C29 H29 120.0 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C43 C42 C41 114.82(15) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.5 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.9(2) . . ?
C55 C56 H56 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.50(17) . . ?
C7 C6 H6 120.2 . . ?
C38 C39 C40 120.57(17) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C61 C62 C63 119.85(17) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.81(18) . . ?
C31 C30 H30 120.1 . . ?
C43 C48 H48 119.8 . . ?
C43 C48 C47 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.25(18) . . ?
C6 C7 H7 119.9 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.7(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.19(19) . . ?
C30 C31 H31 119.9 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(2) . . ?
C54 C53 H53 120.4 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.2 . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.4 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C57 C58 -169.47(9) . . . . ?
Ni1 S2 C1 C2 57.23(12) . . . . ?
Ni1 S6 C17 C18 -167.65(9) . . . . ?
Ni1 S7 C25 C26 56.40(13) . . . . ?
Ni3 S4 C33 C34 64.00(11) . . . . ?
Ni3 S5 C9 C10 -172.14(9) . . . . ?
Ni3 S3 C49 C50 -168.24(9) . . . . ?
Ni3 S8 C41 C42 53.76(13) . . . . ?
Ni4 S4 C33 C34 144.02(10) . . . . ?
Ni4 S5 C9 C10 -88.01(11) . . . . ?
Ni4 S6 C17 C18 -84.98(11) . . . . ?
Ni4 S7 C25 C26 135.34(11) . . . . ?
Ni2 S1 C57 C58 -86.30(11) . . . . ?
Ni2 S2 C1 C2 136.94(10) . . . . ?
Ni2 S3 C49 C50 -84.57(12) . . . . ?
Ni2 S8 C41 C42 133.73(11) . . . . ?
S5 C9 C10 C11 170.94(12) . . . . ?
S1 C57 C58 C59 -174.06(11) . . . . ?
S6 C17 C18 C19 -179.06(11) . . . . ?
S7 C25 C26 C27 63.40(18) . . . . ?
S3 C49 C50 C51 -176.76(12) . . . . ?
S8 C41 C42 C43 49.93(18) . . . . ?
C3 C2 C1 S2 54.65(16) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C8 C7 C6 0.0(3) . . . . ?
C35 C34 C33 S4 58.98(15) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C35 C40 C39 C38 0.5(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C19 C24 C23 C22 0.3(3) . . . . ?
C34 C35 C36 C37 179.96(16) . . . . ?
C34 C35 C40 C39 179.52(16) . . . . ?
C59 C60 C61 C62 0.4(3) . . . . ?
C58 C59 C60 C61 -176.86(15) . . . . ?
C58 C59 C64 C63 177.03(15) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C27 C32 C31 C30 0.5(3) . . . . ?
C2 C3 C4 C5 177.85(15) . . . . ?
C2 C3 C8 C7 -177.96(16) . . . . ?
C60 C59 C58 C57 104.51(17) . . . . ?
C60 C59 C64 C63 0.7(2) . . . . ?
C60 C61 C62 C63 -0.5(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 C16 C15 C14 0.0(3) . . . . ?
C36 C35 C34 C33 54.72(19) . . . . ?
C36 C35 C40 C39 -0.5(2) . . . . ?
C12 C11 C16 C15 -0.3(3) . . . . ?
C12 C11 C10 C9 98.23(18) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C4 C3 C2 C1 -124.93(16) . . . . ?
C4 C3 C8 C7 0.4(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C16 C11 C10 C9 -79.92(19) . . . . ?
C16 C15 C14 C13 0.2(3) . . . . ?
C10 C11 C12 C13 -177.89(15) . . . . ?
C10 C11 C16 C15 177.94(16) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C43 C48 C47 C46 0.5(3) . . . . ?
C18 C19 C20 C21 179.70(17) . . . . ?
C18 C19 C24 C23 -179.92(16) . . . . ?
C51 C52 C53 C54 -0.5(3) . . . . ?
C51 C56 C55 C54 -0.9(3) . . . . ?
C28 C27 C26 C25 -112.71(18) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C8 C3 C2 C1 53.4(2) . . . . ?
C8 C3 C4 C5 -0.5(2) . . . . ?
C40 C35 C34 C33 -125.31(16) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
C44 C43 C42 C41 46.5(2) . . . . ?
C44 C43 C48 C47 0.4(3) . . . . ?
C20 C19 C18 C17 114.00(18) . . . . ?
C20 C19 C24 C23 -0.2(3) . . . . ?
C52 C51 C50 C49 -76.0(2) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
C52 C53 C54 C55 -0.1(3) . . . . ?
C50 C51 C52 C53 177.60(16) . . . . ?
C50 C51 C56 C55 -176.92(18) . . . . ?
C64 C59 C58 C57 -71.79(19) . . . . ?
C64 C59 C60 C61 -0.5(2) . . . . ?
C64 C63 C62 C61 0.6(3) . . . . ?
C26 C27 C28 C29 178.71(15) . . . . ?
C26 C27 C32 C31 -179.13(18) . . . . ?
C24 C19 C18 C17 -66.3(2) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C32 C27 C28 C29 -0.7(2) . . . . ?
C32 C27 C26 C25 66.7(2) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C42 C43 C44 C45 -179.92(17) . . . . ?
C42 C43 C48 C47 179.60(18) . . . . ?
C56 C51 C52 C53 0.3(3) . . . . ?
C56 C51 C50 C49 101.30(19) . . . . ?
C56 C55 C54 C53 0.7(3) . . . . ?
C39 C38 C37 C36 -0.5(3) . . . . ?
C62 C63 C64 C59 -0.7(2) . . . . ?
C23 C22 C21 C20 -0.1(3) . . . . ?
C48 C43 C44 C45 -0.7(3) . . . . ?
C48 C43 C42 C41 -132.66(18) . . . . ?
C45 C46 C47 C48 -1.1(3) . . . . ?
C47 C46 C45 C44 0.7(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT230                     
;
PROBLEM: Hirshfeld Test Diff for C21 -- C22 .. 8.0 su:
RESPONSE: The very slight positional disorder present in three of the phenyl
 ring is not worth modelling; the elongated ellipsoids clearly show that
 this movement exists and this is clearly information worth retaining.
;
