# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_NiCluster
_database_code_depnum_ccdc_archive 'CCDC 1416907'
_audit_update_record             
;
2015-08-28 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_audit_creation_date             2015-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H66 N18 Ni8 S12, 4(F6 P)'
_chemical_formula_sum            'C72 H66 F24 N18 Ni8 P4 S12'
_chemical_formula_weight         2617.70
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9583(3)
_cell_length_b                   22.5215(5)
_cell_length_c                   15.3686(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.3771(13)
_cell_angle_gamma                90
_cell_volume                     4827.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0349 after correction.
The Ratio of minimum to maximum transmission is 0.7511.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39258
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.330
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7789
_reflns_number_total             8804
_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       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Olex2 (Dolomanov et al., 2009) and
 Yadokari-XG (Wakita, Nemoto et al., 2009)
 and ORTEP-3 for Windows (Farrugia ,1997)
;
_computing_publication_material  
;
Olex2 (Dolomanov et al., 2009) and
Yadokari-XG (Wakita, Nemoto et al., 2009)
 and publCIF (Westrip, 2010)
;
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.055
_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)+(0.0546P)²+9.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C2(H2), C14(H14), C25(H25), C3(H3), C20(H20), C22(H22),
 C10(H10), C13(H13), C23(H23), C8(H8), C28(H28), C5(H5), C19(H19), C15(H15),
 C24(H24), C9(H9), C7(H7), C4(H4), C18(H18), C17(H17), C12(H12), C29(H29)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.98240(3) 0.05893(2) 0.20728(3) 0.02303(11) Uani 1 1 d . . . . .
Ni1 Ni 0.83354(3) -0.05301(2) 0.13539(3) 0.02193(11) Uani 1 1 d . . . . .
Ni3 Ni 1.12209(3) 0.12563(2) 0.05929(3) 0.02254(11) Uani 1 1 d . . . . .
Ni4 Ni 1.14825(3) -0.07902(2) 0.07393(3) 0.02548(11) Uani 1 1 d . . . . .
S4 S 1.12056(6) 0.02593(3) 0.12307(5) 0.02372(17) Uani 1 1 d . . . . .
S2 S 0.86670(5) 0.04766(3) 0.08062(5) 0.02236(17) Uani 1 1 d . . . . .
S6 S 0.97339(5) -0.09534(3) 0.07022(5) 0.02178(17) Uani 1 1 d . . . . .
S3 S 0.93740(6) -0.04019(4) 0.26156(5) 0.02617(18) Uani 1 1 d . . . . .
S5 S 0.99524(6) 0.16022(3) 0.16009(5) 0.02504(17) Uani 1 1 d . . . . .
S1 S 0.73482(6) -0.09200(4) 0.00836(5) 0.02546(18) Uani 1 1 d . . . . .
N7 N 1.1629(2) -0.16623(13) 0.03451(18) 0.0288(6) Uani 1 1 d . . . . .
N6 N 1.09464(19) 0.19708(12) -0.02221(18) 0.0261(6) Uani 1 1 d . . . . .
N4 N 1.1071(2) 0.06061(12) 0.28189(18) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.72833(19) 0.00548(12) 0.16780(17) 0.0249(6) Uani 1 1 d . . . . .
N9 N 1.1602(2) -0.10328(13) 0.2025(2) 0.0311(6) Uani 1 1 d . . . . .
N3 N 0.8859(2) 0.06556(12) 0.30351(18) 0.0280(6) Uani 1 1 d . . . . .
N5 N 1.1798(2) 0.17302(12) 0.16032(18) 0.0274(6) Uani 1 1 d . . . . .
C6 C 0.7548(2) 0.05607(14) 0.1291(2) 0.0250(7) Uani 1 1 d . . . . .
N1 N 0.76484(19) -0.12928(12) 0.16676(18) 0.0254(6) Uani 1 1 d . . . . .
C27 C 0.9786(2) -0.20203(15) 0.1660(2) 0.0313(7) Uani 1 1 d . . . . .
H27 H 1.0092 -0.1824 0.2142 0.038 Uiso 1 1 calc R . . . .
C30 C 1.1142(3) 0.25540(15) -0.0256(3) 0.0357(8) Uani 1 1 d . . . . .
H30 H 1.1475 0.2738 0.0223 0.043 Uiso 1 1 calc R . . . .
C2 C 0.6552(2) -0.19211(16) 0.0869(3) 0.0341(8) Uani 1 1 d . . . . .
H2 H 0.6211 -0.2016 0.0340 0.041 Uiso 1 1 calc R . . . .
N8 N 1.2942(2) -0.06954(13) 0.0766(2) 0.0328(7) Uani 1 1 d . . . . .
C14 C 0.7772(3) 0.0947(2) 0.4101(3) 0.0471(10) Uani 1 1 d . . . . .
H14 H 0.7446 0.1254 0.4391 0.056 Uiso 1 1 calc R . . . .
C25 C 1.2671(3) 0.19419(16) 0.1833(2) 0.0351(8) Uani 1 1 d . . . . .
H25 H 1.3210 0.1814 0.1524 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6473(3) -0.22669(16) 0.1601(3) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.6056 -0.2601 0.1584 0.047 Uiso 1 1 calc R . . . .
C20 C 1.1359(3) 0.07900(15) 0.3622(2) 0.0313(8) Uani 1 1 d . . . . .
H20 H 1.0900 0.0950 0.3997 0.038 Uiso 1 1 calc R . . . .
C22 C 1.1114(3) 0.23033(17) 0.2733(2) 0.0369(8) Uani 1 1 d . . . . .
H22 H 1.0569 0.2421 0.3041 0.044 Uiso 1 1 calc R . . . .
C26 C 0.9532(2) -0.17152(14) 0.0901(2) 0.0238(7) Uani 1 1 d . . . . .
C16 C 1.1724(2) 0.03951(14) 0.2280(2) 0.0269(7) Uani 1 1 d . . . . .
C1 C 0.7145(2) -0.14296(14) 0.0932(2) 0.0263(7) Uani 1 1 d . . . . .
C10 C 0.6475(2) 0.00451(16) 0.2123(2) 0.0311(7) Uani 1 1 d . . . . .
H10 H 0.6304 -0.0308 0.2417 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7631(3) 0.0363(2) 0.4323(3) 0.0515(11) Uani 1 1 d . . . . .
H13 H 0.7200 0.0266 0.4764 0.062 Uiso 1 1 calc R . . . .
C23 C 1.2014(3) 0.25246(19) 0.2958(3) 0.0447(10) Uani 1 1 d . . . . .
H23 H 1.2090 0.2803 0.3420 0.054 Uiso 1 1 calc R . . . .
C11 C 0.8725(3) 0.00854(16) 0.3262(2) 0.0302(7) Uani 1 1 d . . . . .
C31 C 1.1560(2) -0.21402(16) 0.0119(2) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.6149(3) 0.10533(17) 0.1746(3) 0.0379(9) Uani 1 1 d . . . . .
H8 H 0.5747 0.1393 0.1760 0.046 Uiso 1 1 calc R . . . .
C28 C 0.9579(3) -0.26183(17) 0.1691(3) 0.0390(9) Uani 1 1 d . . . . .
H28 H 0.9742 -0.2842 0.2199 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7581(2) -0.16405(15) 0.2373(2) 0.0313(8) Uani 1 1 d . . . . .
H5 H 0.7943 -0.1546 0.2892 0.038 Uiso 1 1 calc R . . . .
C19 C 1.2306(3) 0.07518(16) 0.3915(2) 0.0360(8) Uani 1 1 d . . . . .
H19 H 1.2499 0.0891 0.4479 0.043 Uiso 1 1 calc R . . . .
C15 C 0.8388(3) 0.10804(17) 0.3455(2) 0.0376(8) Uani 1 1 d . . . . .
H15 H 0.8484 0.1484 0.3303 0.045 Uiso 1 1 calc R . . . .
C24 C 1.2804(3) 0.23437(18) 0.2513(3) 0.0436(10) Uani 1 1 d . . . . .
H24 H 1.3425 0.2491 0.2669 0.052 Uiso 1 1 calc R . . . .
C35 C 1.1651(3) -0.10815(17) 0.2760(3) 0.0356(8) Uani 1 1 d . . . . .
C9 C 0.5889(3) 0.05365(17) 0.2162(3) 0.0380(9) Uani 1 1 d . . . . .
H9 H 0.5313 0.0520 0.2471 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7000(3) 0.10740(16) 0.1309(2) 0.0319(8) Uani 1 1 d . . . . .
H7 H 0.7200 0.1427 0.1032 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6989(3) -0.21347(16) 0.2353(3) 0.0375(9) Uani 1 1 d . . . . .
H4 H 0.6941 -0.2378 0.2855 0.045 Uiso 1 1 calc R . . . .
C18 C 1.2969(3) 0.05087(17) 0.3376(2) 0.0370(8) Uani 1 1 d . . . . .
H18 H 1.3618 0.0464 0.3577 0.044 Uiso 1 1 calc R . . . .
C17 C 1.2686(3) 0.03291(17) 0.2540(2) 0.0340(8) Uani 1 1 d . . . . .
H17 H 1.3135 0.0166 0.2157 0.041 Uiso 1 1 calc R . . . .
C21 C 1.1028(2) 0.19038(15) 0.2044(2) 0.0277(7) Uani 1 1 d . . . . .
C36 C 1.1719(4) -0.1137(3) 0.3693(3) 0.0630(14) Uani 1 1 d . . . . .
H36A H 1.1491 -0.1530 0.3862 0.095 Uiso 1 1 calc GR . . . .
H36B H 1.1323 -0.0831 0.3955 0.095 Uiso 1 1 calc GR . . . .
H36C H 1.2388 -0.1087 0.3899 0.095 Uiso 1 1 calc GR . . . .
C12 C 0.8111(3) -0.00784(19) 0.3909(3) 0.0439(9) Uani 1 1 d . . . . .
H12 H 0.8027 -0.0484 0.4060 0.053 Uiso 1 1 calc R . . . .
C34 C 1.4763(3) -0.0838(3) 0.0777(4) 0.0739(17) Uani 1 1 d . . . . .
H34A H 1.4914 -0.1159 0.0374 0.111 Uiso 1 1 calc GR . . . .
H34B H 1.4998 -0.0944 0.1366 0.111 Uiso 1 1 calc GR . . . .
H34C H 1.5073 -0.0470 0.0595 0.111 Uiso 1 1 calc GR . . . .
C29 C 1.0870(3) 0.28908(16) -0.0972(3) 0.0432(10) Uani 1 1 d . . . . .
H29 H 1.0989 0.3306 -0.0975 0.052 Uiso 1 1 calc R . . . .
C32 C 1.1443(3) -0.27544(16) -0.0156(3) 0.0409(9) Uani 1 1 d . . . . .
H32A H 1.0982 -0.2775 -0.0654 0.061 Uiso 1 1 calc GR . . . .
H32B H 1.1205 -0.2990 0.0326 0.061 Uiso 1 1 calc GR . . . .
H32C H 1.2062 -0.2913 -0.0325 0.061 Uiso 1 1 calc GR . . . .
C33 C 1.3746(3) -0.07529(18) 0.0770(3) 0.0411(9) Uani 1 1 d . . . . .
P1 P 0.05875(7) 0.22604(4) 0.55321(6) 0.0322(2) Uani 1 1 d . . . . .
F2 F 0.14275(16) 0.25256(10) 0.61551(15) 0.0423(5) Uani 1 1 d . . . . .
F4 F -0.02545(17) 0.19998(11) 0.49127(16) 0.0503(6) Uani 1 1 d . . . . .
F3 F -0.01414(19) 0.27140(16) 0.5939(2) 0.0792(10) Uani 1 1 d . . . . .
F1 F 0.1313(2) 0.18104(14) 0.5133(2) 0.0807(10) Uani 1 1 d . . . . .
F6 F 0.0810(2) 0.27347(13) 0.48120(18) 0.0703(8) Uani 1 1 d . . . . .
F5 F 0.0360(3) 0.17889(16) 0.6255(2) 0.0880(12) Uani 1 1 d . . . . .
P2 P 0.51808(13) 0.09387(8) 0.62406(15) 0.0952(7) Uani 1 1 d . . . . .
F11 F 0.4916(4) 0.0257(2) 0.6239(5) 0.184(3) Uani 1 1 d . . . . .
F8 F 0.5830(7) 0.0865(3) 0.7097(3) 0.233(5) Uani 1 1 d . . . . .
F7 F 0.6047(3) 0.0786(2) 0.5687(3) 0.1057(13) Uani 1 1 d . . . . .
F9 F 0.4336(6) 0.1108(3) 0.6842(8) 0.308(7) Uani 1 1 d . . . . .
F12 F 0.5419(3) 0.16269(18) 0.6219(3) 0.0980(12) Uani 1 1 d . . . . .
F10 F 0.4517(4) 0.1013(2) 0.5405(6) 0.192(4) Uani 1 1 d . . . . .


_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 S4 2.4805(9) . ?
Ni2 S2 2.4902(9) . ?
Ni2 S3 2.4734(9) . ?
Ni2 S5 2.4027(9) . ?
Ni2 N4 2.044(3) . ?
Ni2 N3 2.047(3) . ?
Ni1 S2 2.4690(8) . ?
Ni1 S6 2.4259(8) . ?
Ni1 S3 2.3900(9) . ?
Ni1 S1 2.5016(9) . ?
Ni1 N2 2.050(3) . ?
Ni1 N1 2.035(3) . ?
Ni3 S4 2.4503(9) . ?
Ni3 S6 2.4460(8) 3_755 ?
Ni3 S5 2.5237(9) . ?
Ni3 S1 2.4117(9) 3_755 ?
Ni3 N6 2.065(3) . ?
Ni3 N5 2.024(3) . ?
Ni4 S4 2.5161(9) . ?
Ni4 S2 2.4785(9) 3_755 ?
Ni4 S6 2.4666(9) . ?
Ni4 N7 2.068(3) . ?
Ni4 N9 2.050(3) . ?
Ni4 N8 2.046(3) . ?
S4 C16 1.766(3) . ?
S2 Ni4 2.4785(9) 3_755 ?
S2 C6 1.769(3) . ?
S6 Ni3 2.4460(8) 3_755 ?
S6 C26 1.767(3) . ?
S3 C11 1.757(4) . ?
S5 C21 1.758(3) . ?
S1 Ni3 2.4116(9) 3_755 ?
S1 C1 1.769(3) . ?
N7 C31 1.134(4) . ?
N6 C30 1.343(4) . ?
N6 C26 1.345(4) 3_755 ?
N4 C20 1.348(4) . ?
N4 C16 1.344(4) . ?
N2 C6 1.344(4) . ?
N2 C10 1.343(4) . ?
N9 C35 1.134(5) . ?
N3 C11 1.346(5) . ?
N3 C15 1.341(5) . ?
N5 C25 1.343(4) . ?
N5 C21 1.352(4) . ?
C6 C7 1.386(5) . ?
N1 C1 1.342(4) . ?
N1 C5 1.344(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.387(5) . ?
C27 C28 1.379(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
C2 C1 1.383(5) . ?
N8 C33 1.129(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(7) . ?
C14 C15 1.374(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C22 C21 1.391(5) . ?
C26 N6 1.345(4) 3_755 ?
C16 C17 1.394(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C11 C12 1.389(5) . ?
C31 C32 1.454(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C8 C7 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) 3_755 ?
C5 H5 0.9500 . ?
C5 C4 1.386(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(6) . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C35 C36 1.439(6) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C12 H12 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.433(6) . ?
C29 C28 1.389(6) 3_755 ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P1 F2 1.599(2) . ?
P1 F4 1.593(2) . ?
P1 F3 1.589(3) . ?
P1 F1 1.574(3) . ?
P1 F6 1.578(3) . ?
P1 F5 1.579(3) . ?
P2 F11 1.578(5) . ?
P2 F8 1.575(7) . ?
P2 F7 1.546(4) . ?
P2 F9 1.574(5) . ?
P2 F12 1.586(4) . ?
P2 F10 1.561(6) . ?

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
S4 Ni2 S2 93.13(3) . . ?
S3 Ni2 S4 96.86(3) . . ?
S3 Ni2 S2 90.35(3) . . ?
S5 Ni2 S4 93.30(3) . . ?
S5 Ni2 S2 85.12(3) . . ?
S5 Ni2 S3 169.09(3) . . ?
N4 Ni2 S4 68.66(8) . . ?
N4 Ni2 S2 161.76(8) . . ?
N4 Ni2 S3 92.85(8) . . ?
N4 Ni2 S5 94.55(8) . . ?
N4 Ni2 N3 99.44(11) . . ?
N3 Ni2 S4 161.45(8) . . ?
N3 Ni2 S2 98.46(8) . . ?
N3 Ni2 S3 68.78(8) . . ?
N3 Ni2 S5 102.03(8) . . ?
S2 Ni1 S1 99.28(3) . . ?
S6 Ni1 S2 93.14(3) . . ?
S6 Ni1 S1 88.08(3) . . ?
S3 Ni1 S2 92.85(3) . . ?
S3 Ni1 S6 84.90(3) . . ?
S3 Ni1 S1 166.30(3) . . ?
N2 Ni1 S2 68.83(8) . . ?
N2 Ni1 S6 161.78(8) . . ?
N2 Ni1 S3 98.15(8) . . ?
N2 Ni1 S1 92.19(8) . . ?
N1 Ni1 S2 162.32(8) . . ?
N1 Ni1 S6 99.28(8) . . ?
N1 Ni1 S3 100.70(8) . . ?
N1 Ni1 S1 68.83(8) . . ?
N1 Ni1 N2 97.79(11) . . ?
S4 Ni3 S5 91.11(3) . . ?
S6 Ni3 S4 93.24(3) 3_755 . ?
S6 Ni3 S5 102.31(3) 3_755 . ?
S1 Ni3 S4 84.60(3) 3_755 . ?
S1 Ni3 S6 89.70(3) 3_755 3_755 ?
S1 Ni3 S5 167.48(3) 3_755 . ?
N6 Ni3 S4 162.19(8) . . ?
N6 Ni3 S6 69.06(8) . 3_755 ?
N6 Ni3 S5 90.83(8) . . ?
N6 Ni3 S1 96.85(8) . 3_755 ?
N5 Ni3 S4 100.73(8) . . ?
N5 Ni3 S6 163.24(8) . 3_755 ?
N5 Ni3 S5 68.48(8) . . ?
N5 Ni3 S1 100.72(8) . 3_755 ?
N5 Ni3 N6 96.45(11) . . ?
S2 Ni4 S4 90.70(3) 3_755 . ?
S6 Ni4 S4 89.01(3) . . ?
S6 Ni4 S2 88.65(3) . 3_755 ?
N7 Ni4 S4 176.78(8) . . ?
N7 Ni4 S2 89.73(8) . 3_755 ?
N7 Ni4 S6 87.80(8) . . ?
N9 Ni4 S4 88.19(8) . . ?
N9 Ni4 S2 178.89(9) . 3_755 ?
N9 Ni4 S6 91.33(9) . . ?
N9 Ni4 N7 91.39(11) . . ?
N8 Ni4 S4 93.51(9) . . ?
N8 Ni4 S2 91.91(9) . 3_755 ?
N8 Ni4 S6 177.41(9) . . ?
N8 Ni4 N7 89.67(12) . . ?
N8 Ni4 N9 88.16(12) . . ?
Ni2 S4 Ni4 124.78(3) . . ?
Ni3 S4 Ni2 87.37(3) . . ?
Ni3 S4 Ni4 137.45(4) . . ?
C16 S4 Ni2 76.68(12) . . ?
C16 S4 Ni3 101.34(11) . . ?
C16 S4 Ni4 111.99(11) . . ?
Ni1 S2 Ni2 87.24(3) . . ?
Ni1 S2 Ni4 125.37(3) . 3_755 ?
Ni4 S2 Ni2 138.26(4) 3_755 . ?
C6 S2 Ni2 102.44(11) . . ?
C6 S2 Ni1 76.90(11) . . ?
C6 S2 Ni4 109.42(11) . 3_755 ?
Ni1 S6 Ni3 91.43(3) . 3_755 ?
Ni1 S6 Ni4 138.10(4) . . ?
Ni3 S6 Ni4 124.45(3) 3_755 . ?
C26 S6 Ni1 99.99(10) . . ?
C26 S6 Ni3 77.56(11) . 3_755 ?
C26 S6 Ni4 107.77(10) . . ?
Ni1 S3 Ni2 89.39(3) . . ?
C11 S3 Ni2 76.77(12) . . ?
C11 S3 Ni1 102.97(12) . . ?
Ni2 S5 Ni3 87.43(3) . . ?
C21 S5 Ni2 108.85(11) . . ?
C21 S5 Ni3 75.38(12) . . ?
Ni3 S1 Ni1 90.42(3) 3_755 . ?
C1 S1 Ni1 75.67(11) . . ?
C1 S1 Ni3 105.95(11) . 3_755 ?
C31 N7 Ni4 169.4(3) . . ?
C30 N6 Ni3 138.8(3) . . ?
C30 N6 C26 118.9(3) . 3_755 ?
C26 N6 Ni3 102.2(2) 3_755 . ?
C20 N4 Ni2 137.3(2) . . ?
C16 N4 Ni2 103.3(2) . . ?
C16 N4 C20 119.3(3) . . ?
C6 N2 Ni1 103.0(2) . . ?
C10 N2 Ni1 137.6(2) . . ?
C10 N2 C6 119.4(3) . . ?
C35 N9 Ni4 170.0(3) . . ?
C11 N3 Ni2 102.7(2) . . ?
C15 N3 Ni2 138.6(3) . . ?
C15 N3 C11 118.7(3) . . ?
C25 N5 Ni3 135.8(3) . . ?
C25 N5 C21 119.9(3) . . ?
C21 N5 Ni3 103.7(2) . . ?
N2 C6 S2 111.1(2) . . ?
N2 C6 C7 122.4(3) . . ?
C7 C6 S2 126.5(3) . . ?
C1 N1 Ni1 103.3(2) . . ?
C1 N1 C5 119.6(3) . . ?
C5 N1 Ni1 137.1(2) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C28 C27 C26 117.8(3) . . ?
N6 C30 H30 119.3 . . ?
N6 C30 C29 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.7(3) . . ?
C1 C2 H2 121.2 . . ?
C33 N8 Ni4 167.4(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
N5 C25 H25 119.3 . . ?
N5 C25 C24 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
N4 C20 H20 119.2 . . ?
N4 C20 C19 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C23 C22 H22 120.9 . . ?
C23 C22 C21 118.2(4) . . ?
C21 C22 H22 120.9 . . ?
N6 C26 S6 111.0(2) 3_755 . ?
N6 C26 C27 122.8(3) 3_755 . ?
C27 C26 S6 126.1(3) . . ?
N4 C16 S4 111.2(2) . . ?
N4 C16 C17 122.1(3) . . ?
C17 C16 S4 126.6(3) . . ?
N1 C1 S1 112.2(2) . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 S1 125.6(3) . . ?
N2 C10 H10 119.3 . . ?
N2 C10 C9 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
N3 C11 S3 111.7(3) . . ?
N3 C11 C12 122.4(3) . . ?
C12 C11 S3 125.9(3) . . ?
N7 C31 C32 178.2(4) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(4) . 3_755 ?
C29 C28 H28 120.3 3_755 . ?
N1 C5 H5 119.6 . . ?
N1 C5 C4 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 H19 120.5 . . ?
N3 C15 C14 121.7(4) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C25 C24 H24 120.7 . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 H24 120.7 . . ?
N9 C35 C36 179.4(5) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17 121.0 . . ?
N5 C21 S5 112.2(2) . . ?
N5 C21 C22 121.5(3) . . ?
C22 C21 S5 126.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C30 C29 C28 119.5(3) . 3_755 ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 3_755 . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 178.9(5) . . ?
F4 P1 F2 179.60(15) . . ?
F3 P1 F2 89.40(14) . . ?
F3 P1 F4 90.21(14) . . ?
F1 P1 F2 90.36(14) . . ?
F1 P1 F4 90.03(14) . . ?
F1 P1 F3 179.7(2) . . ?
F1 P1 F6 90.8(2) . . ?
F1 P1 F5 89.6(2) . . ?
F6 P1 F2 90.35(14) . . ?
F6 P1 F4 89.57(15) . . ?
F6 P1 F3 89.39(19) . . ?
F6 P1 F5 179.6(2) . . ?
F5 P1 F2 89.66(14) . . ?
F5 P1 F4 90.43(15) . . ?
F5 P1 F3 90.2(2) . . ?
F11 P2 F12 178.1(4) . . ?
F8 P2 F11 91.5(4) . . ?
F8 P2 F12 90.4(4) . . ?
F7 P2 F11 88.4(3) . . ?
F7 P2 F8 90.0(3) . . ?
F7 P2 F9 177.0(6) . . ?
F7 P2 F12 92.1(2) . . ?
F7 P2 F10 91.3(4) . . ?
F9 P2 F11 93.2(3) . . ?
F9 P2 F8 87.3(5) . . ?
F9 P2 F12 86.5(3) . . ?
F10 P2 F11 88.4(4) . . ?
F10 P2 F8 178.7(4) . . ?
F10 P2 F9 91.4(5) . . ?
F10 P2 F12 89.8(2) . . ?

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
Ni2 S4 C16 N4 -2.8(2) . . . . ?
Ni2 S4 C16 C17 -179.7(3) . . . . ?
Ni2 S2 C6 N2 -80.2(2) . . . . ?
Ni2 S2 C6 C7 98.2(3) . . . . ?
Ni2 S3 C11 N3 2.1(2) . . . . ?
Ni2 S3 C11 C12 179.6(4) . . . . ?
Ni2 S5 C21 N5 78.5(2) . . . . ?
Ni2 S5 C21 C22 -105.1(3) . . . . ?
Ni2 N4 C20 C19 -177.3(3) . . . . ?
Ni2 N4 C16 S4 3.3(2) . . . . ?
Ni2 N4 C16 C17 -179.6(3) . . . . ?
Ni2 N3 C11 S3 -2.5(3) . . . . ?
Ni2 N3 C11 C12 179.9(3) . . . . ?
Ni2 N3 C15 C14 -179.5(3) . . . . ?
Ni1 S2 C6 N2 4.0(2) . . . . ?
Ni1 S2 C6 C7 -177.7(3) . . . . ?
Ni1 S6 C26 N6 92.7(2) . . . 3_755 ?
Ni1 S6 C26 C27 -84.7(3) . . . . ?
Ni1 S3 C11 N3 -84.2(2) . . . . ?
Ni1 S3 C11 C12 93.3(3) . . . . ?
Ni1 S1 C1 N1 -1.6(2) . . . . ?
Ni1 S1 C1 C2 179.1(3) . . . . ?
Ni1 N2 C6 S2 -4.8(2) . . . . ?
Ni1 N2 C6 C7 176.8(3) . . . . ?
Ni1 N2 C10 C9 -175.7(3) . . . . ?
Ni1 N1 C1 S1 1.9(3) . . . . ?
Ni1 N1 C1 C2 -178.7(3) . . . . ?
Ni1 N1 C5 C4 177.3(3) . . . . ?
Ni3 S4 C16 N4 81.8(2) . . . . ?
Ni3 S4 C16 C17 -95.2(3) . . . . ?
Ni3 S6 C26 N6 3.5(2) 3_755 . . 3_755 ?
Ni3 S6 C26 C27 -174.0(3) 3_755 . . . ?
Ni3 S5 C21 N5 -3.6(2) . . . . ?
Ni3 S5 C21 C22 172.9(3) . . . . ?
Ni3 S1 C1 N1 84.7(2) 3_755 . . . ?
Ni3 S1 C1 C2 -94.6(3) 3_755 . . . ?
Ni3 N6 C30 C29 175.4(3) . . . . ?
Ni3 N5 C25 C24 169.0(3) . . . . ?
Ni3 N5 C21 S5 4.5(3) . . . . ?
Ni3 N5 C21 C22 -172.2(3) . . . . ?
Ni4 S4 C16 N4 -125.2(2) . . . . ?
Ni4 S4 C16 C17 57.9(3) . . . . ?
Ni4 S2 C6 N2 127.2(2) 3_755 . . . ?
Ni4 S2 C6 C7 -54.5(3) 3_755 . . . ?
Ni4 S6 C26 N6 -119.0(2) . . . 3_755 ?
Ni4 S6 C26 C27 63.5(3) . . . . ?
S4 C16 C17 C18 174.4(3) . . . . ?
S2 C6 C7 C8 -178.2(3) . . . . ?
S3 C11 C12 C13 -177.2(3) . . . . ?
N6 C30 C29 C28 -2.8(6) . . . 3_755 ?
N4 C20 C19 C18 -1.2(5) . . . . ?
N4 C16 C17 C18 -2.2(5) . . . . ?
N2 C6 C7 C8 -0.1(5) . . . . ?
N2 C10 C9 C8 -1.2(6) . . . . ?
N3 C11 C12 C13 0.0(6) . . . . ?
N5 C25 C24 C23 0.1(6) . . . . ?
C6 N2 C10 C9 2.7(5) . . . . ?
N1 C5 C4 C3 0.3(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C14 C13 C12 C11 -0.7(7) . . . . ?
C25 N5 C21 S5 177.0(3) . . . . ?
C25 N5 C21 C22 0.4(5) . . . . ?
C3 C2 C1 S1 -179.4(3) . . . . ?
C3 C2 C1 N1 1.3(5) . . . . ?
C20 N4 C16 S4 -173.5(2) . . . . ?
C20 N4 C16 C17 3.6(5) . . . . ?
C20 C19 C18 C17 2.6(6) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C26 N6 C30 C29 -0.6(5) 3_755 . . . ?
C26 C27 C28 C29 0.0(5) . . . 3_755 ?
C16 N4 C20 C19 -1.8(5) . . . . ?
C1 N1 C5 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C10 N2 C6 S2 176.3(2) . . . . ?
C10 N2 C6 C7 -2.1(5) . . . . ?
C13 C14 C15 N3 -0.1(6) . . . . ?
C23 C22 C21 S5 -175.7(3) . . . . ?
C23 C22 C21 N5 0.4(6) . . . . ?
C11 N3 C15 C14 -0.6(5) . . . . ?
C28 C27 C26 S6 -179.2(3) . . . . ?
C28 C27 C26 N6 3.6(5) . . . 3_755 ?
C5 N1 C1 S1 -179.4(2) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
C19 C18 C17 C16 -0.9(6) . . . . ?
C15 N3 C11 S3 178.2(3) . . . . ?
C15 N3 C11 C12 0.6(5) . . . . ?
C15 C14 C13 C12 0.8(7) . . . . ?
C9 C8 C7 C6 1.6(6) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C21 N5 C25 C24 -0.7(5) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_preparation       'Magnetic properties'
