# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2212626'
loop_
_audit_author_name
_audit_author_address
'Sakiat Hossain'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2022-10-13 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H90 Ni5 S10, C Cl2'
_chemical_formula_sum            'C81 H90 Cl2 Ni5 S10'
_chemical_formula_weight         1748.57
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.3158(3)
_cell_length_b                   17.0494(3)
_cell_length_c                   17.7725(4)
_cell_angle_alpha                61.5700(10)
_cell_angle_beta                 70.3550(10)
_cell_angle_gamma                68.3270(10)
_cell_volume                     3961.73(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      3.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0389 before and 0.0294 after correction.
The Ratio of minimum to maximum transmission is 0.9376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37197
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.741
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12411
_reflns_number_total             13420
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.876
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         13420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.019
_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)+(0.0098P)²+8.8218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C3(0.5) C1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00K(H00C,H00D), C00L(H00E,H00F), C00M(H00G,H00H), C00N(H00I,
 H00J), C00P(H00K,H00L), C00W(H00M,H00N), C00X(H00P,H00Q), C00Y(H00R,H00S),
 C00Z(H00U,H00V), C010(H01A,H01B), C012(H01C,H01D), C015(H01E,H01F), C019(H01G,
 H01H), C01D(H01L,H01M), C01E(H01N,H01O), C01L(H01V,H01W), C01U(H4,H),
 C021(H02A,H02B), C02L(H02Q,H02R)
3.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C013(H013), C014(H014), C02E(H02E), C02N(H02N),
 C02P(H02P), C02O(H02O), C02I(H02I), C018(H018), C01A(H01I), C01B(H01J),
 C01C(H01K), C01F(H01P), C01G(H01Q), C01H(H01R), C01I(H01S), C01J(H01T),
 C01K(H01U), C01M(H01X), C01O(H01Y), C01P(H01Z), C01Q(H01), C01R(H1), C01S(H2),
 C01T(H3), C01V(H5), C01W(H6), C01X(H7), C01Y(H8), C01Z(H9), C020(H020),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02C), C02B(H02D), C02C(H02F), C02D(H02G),
 C02F(H02H), C02G(H02J), C02H(H02K), C02J(H02L), C02K(H02M), C02M(H02S)
3.c Fitted hexagon refined as free rotating group:
 C017(C02E,C02N,C02P,C02O,C02I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ni01 Ni 0.45504(2) 0.34369(2) 0.49768(2) 0.01274(7) Uani 1 1 d . . . . .
Ni02 Ni 0.17698(2) 0.38983(2) 0.42394(2) 0.01268(7) Uani 1 1 d . . . . .
Ni03 Ni 0.27675(2) 0.45175(2) 0.47996(2) 0.01234(7) Uani 1 1 d . . . . .
Ni04 Ni 0.30364(2) 0.23988(2) 0.40213(2) 0.01365(7) Uani 1 1 d . . . . .
Ni05 Ni 0.47534(2) 0.21333(2) 0.43975(2) 0.01352(7) Uani 1 1 d . . . . .
S006 S 0.22909(4) 0.36284(4) 0.30445(4) 0.01479(12) Uani 1 1 d . . . . .
S007 S 0.40616(4) 0.48936(4) 0.41149(4) 0.01427(12) Uani 1 1 d . . . . .
S008 S 0.34226(4) 0.38258(4) 0.59316(3) 0.01404(11) Uani 1 1 d . . . . .
S009 S 0.15134(4) 0.40505(4) 0.54721(3) 0.01382(11) Uani 1 1 d . . . . .
S00A S 0.48131(4) 0.19206(4) 0.57096(4) 0.01536(12) Uani 1 1 d . . . . .
S00B S 0.43242(4) 0.26953(4) 0.31591(4) 0.01488(12) Uani 1 1 d . . . . .
S00C S 0.56320(4) 0.30330(4) 0.39954(4) 0.01516(12) Uani 1 1 d . . . . .
S00D S 0.16448(4) 0.24749(4) 0.47952(4) 0.01538(12) Uani 1 1 d . . . . .
S00E S 0.39668(4) 0.11621(4) 0.47737(4) 0.01577(12) Uani 1 1 d . . . . .
S00F S 0.21103(4) 0.52269(4) 0.36661(3) 0.01400(11) Uani 1 1 d . . . . .
C00I C 0.56869(16) 0.39303(17) 0.28937(15) 0.0178(5) Uani 1 1 d . . . . .
H00A H 0.595838 0.365546 0.247003 0.021 Uiso 1 1 calc R U . . .
H00B H 0.508641 0.430204 0.279859 0.021 Uiso 1 1 calc R U . . .
C00J C 0.28127(16) 0.19255(16) 0.84322(15) 0.0174(5) Uani 1 1 d . . . . .
C00K C 0.32813(17) 0.65417(16) 0.43404(16) 0.0201(5) Uani 1 1 d . . . . .
H00C H 0.271753 0.636222 0.458621 0.024 Uiso 1 1 calc R U . . .
H00D H 0.328045 0.690887 0.462242 0.024 Uiso 1 1 calc R U . . .
C00L C 0.33750(16) 0.24589(17) 0.75969(15) 0.0195(5) Uani 1 1 d . . . . .
H00E H 0.395900 0.204918 0.749567 0.023 Uiso 1 1 calc R U . . .
H00F H 0.346970 0.294741 0.766748 0.023 Uiso 1 1 calc R U . . .
C00M C 0.29501(16) 0.28823(16) 0.67978(15) 0.0163(5) Uani 1 1 d . . . . .
H00G H 0.230521 0.310936 0.695880 0.020 Uiso 1 1 calc R U . . .
H00H H 0.305650 0.241370 0.658973 0.020 Uiso 1 1 calc R U . . .
C00N C 0.29224(16) 0.54000(16) 0.26324(14) 0.0167(5) Uani 1 1 d . . . . .
H00I H 0.331586 0.574248 0.257602 0.020 Uiso 1 1 calc R U . . .
H00J H 0.328972 0.480716 0.262501 0.020 Uiso 1 1 calc R U . . .
C00O C 0.40991(18) 0.73922(17) 0.28275(17) 0.0240(5) Uani 1 1 d . . . . .
H00O H 0.462305 0.715762 0.304630 0.029 Uiso 1 1 calc R U . . .
C00P C 0.14024(16) 0.19469(16) 0.59860(15) 0.0182(5) Uani 1 1 d . . . . .
H00K H 0.164815 0.128439 0.619341 0.022 Uiso 1 1 calc R U . . .
H00L H 0.167149 0.218806 0.621521 0.022 Uiso 1 1 calc R U . . .
C00Q C 0.33122(17) 0.71412(16) 0.33791(16) 0.0197(5) Uani 1 1 d . . . . .
C00R C 0.64192(17) 0.52390(17) 0.18648(16) 0.0202(5) Uani 1 1 d . . . . .
C00S C 0.00902(16) 0.16976(18) 0.72639(16) 0.0228(5) Uani 1 1 d . . . . .
C00T C 0.21750(17) 0.15576(18) 0.84406(17) 0.0220(5) Uani 1 1 d . . . . .
H00T H 0.208530 0.163767 0.791604 0.026 Uiso 1 1 calc R U . . .
C00U C 0.45710(16) 0.13554(16) 0.16291(15) 0.0173(5) Uani 1 1 d . . . . .
C00V C 0.07508(17) 0.48535(17) 0.69748(16) 0.0204(5) Uani 1 1 d . . . . .
C00W C 0.35873(16) 0.05846(16) 0.59489(15) 0.0173(5) Uani 1 1 d . . . . .
H00M H 0.409139 0.032075 0.624160 0.021 Uiso 1 1 calc R U . . .
H00N H 0.314193 0.102616 0.617334 0.021 Uiso 1 1 calc R U . . .
C00X C 0.31788(17) -0.01752(17) 0.61248(16) 0.0199(5) Uani 1 1 d . . . . .
H00P H 0.267756 0.010411 0.582613 0.024 Uiso 1 1 calc R U . . .
H00Q H 0.362630 -0.059162 0.587124 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.62533(18) 0.45303(18) 0.27886(16) 0.0227(5) Uani 1 1 d . . . . .
H00R H 0.594736 0.484288 0.318037 0.027 Uiso 1 1 calc R U . . .
H00S H 0.682617 0.413956 0.295268 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.24285(16) 0.59318(17) 0.18644(15) 0.0192(5) Uani 1 1 d . . . . .
H00U H 0.199249 0.561863 0.195308 0.023 Uiso 1 1 calc R U . . .
H00V H 0.210545 0.654500 0.184285 0.023 Uiso 1 1 calc R U . . .
C010 C 0.06625(16) 0.51203(17) 0.54574(15) 0.0179(5) Uani 1 1 d . . . . .
H01A H 0.069119 0.557966 0.486155 0.022 Uiso 1 1 calc R U . . .
H01B H 0.006963 0.500537 0.566764 0.022 Uiso 1 1 calc R U . . .
C011 C 0.30771(16) 0.60069(17) 0.10069(15) 0.0187(5) Uani 1 1 d . . . . .
C012 C 0.42114(16) 0.20207(17) 0.20712(16) 0.0186(5) Uani 1 1 d . . . . .
H01C H 0.361514 0.196647 0.241440 0.022 Uiso 1 1 calc R U . . .
H01D H 0.415491 0.264495 0.162707 0.022 Uiso 1 1 calc R U . . .
C013 C 0.54883(17) 0.10243(19) 0.13621(17) 0.0246(5) Uani 1 1 d . . . . .
H013 H 0.589624 0.123265 0.143635 0.029 Uiso 1 1 calc R U . . .
C014 C 0.00233(19) 0.4466(2) 0.74553(18) 0.0277(6) Uani 1 1 d . . . . .
H014 H -0.044314 0.460706 0.718658 0.033 Uiso 1 1 calc R U . . .
C015 C 0.07987(17) 0.54970(17) 0.60240(16) 0.0206(5) Uani 1 1 d . . . . .
H01E H 0.138109 0.563741 0.579199 0.025 Uiso 1 1 calc R U . . .
H01F H 0.034429 0.606980 0.597957 0.025 Uiso 1 1 calc R U . . .
C016 C 0.28485(16) -0.07368(17) 0.70788(16) 0.0196(5) Uani 1 1 d . . . . .
C017 C 0.10095(11) 0.32236(12) 0.16596(12) 0.0205(5) Uani 1 1 d G . . . .
C02E C 0.03268(13) 0.39472(12) 0.12701(13) 0.0389(7) Uani 1 1 d G . . . .
H02E H 0.028069 0.454481 0.117937 0.047 Uiso 1 1 calc R U . . .
C02N C -0.02870(12) 0.3778(2) 0.10163(15) 0.0795(19) Uani 1 1 d G . . . .
H02N H -0.074377 0.426165 0.075569 0.095 Uiso 1 1 calc R U . . .
C02P C -0.02181(17) 0.2884(3) 0.11519(18) 0.092(2) Uani 1 1 d G . . . .
H02P H -0.062876 0.277084 0.098204 0.111 Uiso 1 1 calc R U . . .
C02O C 0.0465(2) 0.21608(19) 0.15413(18) 0.0789(17) Uani 1 1 d G . . . .
H02O H 0.051071 0.156318 0.163208 0.095 Uiso 1 1 calc R U . . .
C02I C 0.10784(15) 0.23304(11) 0.17952(14) 0.0408(7) Uani 1 1 d G . . . .
H02I H 0.153518 0.184632 0.205578 0.049 Uiso 1 1 calc R U . . .
C018 C 0.67333(19) 0.65480(19) 0.01542(17) 0.0255(6) Uani 1 1 d . . . . .
H018 H 0.683994 0.698565 -0.041296 0.031 Uiso 1 1 calc R U . . .
C019 C 0.48028(16) 0.18573(17) 0.26626(16) 0.0183(5) Uani 1 1 d . . . . .
H01G H 0.540106 0.191117 0.232536 0.022 Uiso 1 1 calc R U . . .
H01H H 0.485392 0.123847 0.311673 0.022 Uiso 1 1 calc R U . . .
C01A C 0.36374(19) 0.66022(19) 0.06239(17) 0.0265(6) Uani 1 1 d . . . . .
H01I H 0.360051 0.697376 0.088945 0.032 Uiso 1 1 calc R U . . .
C01B C 0.57502(18) 0.60367(19) 0.15502(17) 0.0246(5) Uani 1 1 d . . . . .
H01J H 0.519291 0.613465 0.191191 0.030 Uiso 1 1 calc R U . . .
C01C C 0.72391(18) 0.51037(19) 0.13062(17) 0.0245(5) Uani 1 1 d . . . . .
H01K H 0.768919 0.457033 0.150265 0.029 Uiso 1 1 calc R U . . .
C01D C 0.40480(16) 0.56710(16) 0.45649(16) 0.0189(5) Uani 1 1 d . . . . .
H01L H 0.398222 0.535193 0.519403 0.023 Uiso 1 1 calc R U . . .
H01M H 0.461636 0.584044 0.433382 0.023 Uiso 1 1 calc R U . . .
C01E C 0.59958(17) 0.14754(17) 0.58256(17) 0.0209(5) Uani 1 1 d . . . . .
H01N H 0.637875 0.165149 0.525098 0.025 Uiso 1 1 calc R U . . .
H01O H 0.609707 0.175382 0.614120 0.025 Uiso 1 1 calc R U . . .
C01F C 0.43122(19) 0.6113(2) -0.05592(17) 0.0280(6) Uani 1 1 d . . . . .
H01P H 0.471985 0.615331 -0.108066 0.034 Uiso 1 1 calc R U . . .
C01G C 0.4107(2) 0.79898(19) 0.19540(19) 0.0316(6) Uani 1 1 d . . . . .
H01Q H 0.463524 0.815257 0.159455 0.038 Uiso 1 1 calc R U . . .
C01H C 0.59094(19) 0.66875(19) 0.06997(18) 0.0271(6) Uani 1 1 d . . . . .
H01R H 0.545956 0.721877 0.049723 0.032 Uiso 1 1 calc R U . . .
C01I C 0.39780(18) 0.10434(18) 0.14945(17) 0.0229(5) Uani 1 1 d . . . . .
H01S H 0.336157 0.126180 0.165898 0.028 Uiso 1 1 calc R U . . .
C01J C 0.25425(19) 0.74950(18) 0.30271(18) 0.0257(6) Uani 1 1 d . . . . .
H01T H 0.201415 0.732930 0.338111 0.031 Uiso 1 1 calc R U . . .
C01K C 0.3152(2) 0.5468(2) 0.05852(17) 0.0279(6) Uani 1 1 d . . . . .
H01U H 0.278520 0.506479 0.082722 0.034 Uiso 1 1 calc R U . . .
C01L C 0.14538(17) 0.32897(19) 0.28476(16) 0.0221(5) Uani 1 1 d . . . . .
H01V H 0.145378 0.265321 0.323603 0.026 Uiso 1 1 calc R U . . .
H01W H 0.085780 0.367329 0.296530 0.026 Uiso 1 1 calc R U . . .
C01M C -0.03144(18) 0.22006(19) 0.77783(17) 0.0271(6) Uani 1 1 d . . . . .
H01X H -0.039077 0.283595 0.752007 0.032 Uiso 1 1 calc R U . . .
C01N C 0.72416(18) 0.01128(17) 0.63487(18) 0.0247(5) Uani 1 1 d . . . . .
C01O C -0.0017(2) 0.3872(2) 0.83290(19) 0.0348(7) Uani 1 1 d . . . . .
H01Y H -0.051231 0.362550 0.864154 0.042 Uiso 1 1 calc R U . . .
C01P C 0.16705(19) 0.10720(19) 0.92227(19) 0.0293(6) Uani 1 1 d . . . . .
H01Z H 0.124833 0.082872 0.921800 0.035 Uiso 1 1 calc R U . . .
C01Q C 0.0676(2) 0.3644(2) 0.87388(19) 0.0345(7) Uani 1 1 d . . . . .
H01 H 0.065542 0.323484 0.932082 0.041 Uiso 1 1 calc R U . . .
C01R C 0.73963(19) 0.5756(2) 0.04556(17) 0.0279(6) Uani 1 1 d . . . . .
H1 H 0.795020 0.565784 0.008933 0.033 Uiso 1 1 calc R U . . .
C01S C 0.25850(19) -0.04142(19) 0.77303(17) 0.0265(6) Uani 1 1 d . . . . .
H2 H 0.260571 0.017939 0.758775 0.032 Uiso 1 1 calc R U . . .
C01T C -0.04848(18) 0.0825(2) 0.90649(18) 0.0329(7) Uani 1 1 d . . . . .
H3 H -0.068741 0.053677 0.966213 0.039 Uiso 1 1 calc R U . . .
C01U C 0.03807(17) 0.21747(19) 0.62890(17) 0.0260(6) Uani 1 1 d . . . . .
H4 H 0.015208 0.283586 0.611600 0.031 Uiso 1 1 calc R U . . .
H H 0.011762 0.199388 0.599955 0.031 Uiso 1 1 calc R U . . .
C01V C 0.75723(19) 0.03927(18) 0.67858(19) 0.0279(6) Uani 1 1 d . . . . .
H5 H 0.717451 0.073968 0.709753 0.033 Uiso 1 1 calc R U . . .
C01W C 0.29182(17) 0.18068(18) 0.92303(16) 0.0210(5) Uani 1 1 d . . . . .
H6 H 0.333315 0.205582 0.923914 0.025 Uiso 1 1 calc R U . . .
C01X C 0.17943(19) 0.0950(2) 1.00059(18) 0.0315(6) Uani 1 1 d . . . . .
H7 H 0.146208 0.061811 1.052884 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.24142(18) 0.1323(2) 1.00106(17) 0.0280(6) Uani 1 1 d . . . . .
H8 H 0.249303 0.125011 1.053692 0.034 Uiso 1 1 calc R U . . .
C01Z C 0.14375(18) 0.46348(19) 0.74024(18) 0.0256(6) Uani 1 1 d . . . . .
H9 H 0.192419 0.489641 0.709921 0.031 Uiso 1 1 calc R U . . .
C020 C 0.7851(2) -0.0431(2) 0.5913(2) 0.0348(7) Uani 1 1 d . . . . .
H020 H 0.764004 -0.064066 0.563432 0.042 Uiso 1 1 calc R U . . .
C021 C 0.62541(18) 0.04368(17) 0.63040(19) 0.0263(6) Uani 1 1 d . . . . .
H02A H 0.614079 0.015245 0.600104 0.032 Uiso 1 1 calc R U . . .
H02B H 0.589305 0.025597 0.688934 0.032 Uiso 1 1 calc R U . . .
C022 C -0.00628(19) 0.0313(2) 0.8569(2) 0.0365(7) Uani 1 1 d . . . . .
H022 H 0.003608 -0.032553 0.883558 0.044 Uiso 1 1 calc R U . . .
C023 C 0.1398(2) 0.4033(2) 0.8272(2) 0.0318(6) Uani 1 1 d . . . . .
H023 H 0.186192 0.388789 0.854514 0.038 Uiso 1 1 calc R U . . .
C024 C 0.02170(18) 0.0745(2) 0.76701(19) 0.0304(6) Uani 1 1 d . . . . .
H024 H 0.049094 0.039485 0.733865 0.037 Uiso 1 1 calc R U . . .
C025 C 0.3764(2) 0.5518(2) -0.01893(18) 0.0320(6) Uani 1 1 d . . . . .
H025 H 0.380461 0.514938 -0.045955 0.038 Uiso 1 1 calc R U . . .
C026 C 0.22897(19) -0.0967(2) 0.85957(18) 0.0312(6) Uani 1 1 d . . . . .
H026 H 0.211686 -0.073924 0.902329 0.037 Uiso 1 1 calc R U . . .
C027 C 0.2553(2) 0.80929(19) 0.2153(2) 0.0328(7) Uani 1 1 d . . . . .
H027 H 0.203187 0.832460 0.193014 0.039 Uiso 1 1 calc R U . . .
C028 C 0.4248(2) 0.6648(2) -0.01459(18) 0.0308(6) Uani 1 1 d . . . . .
H028 H 0.462018 0.704532 -0.038850 0.037 Uiso 1 1 calc R U . . .
C029 C 0.3332(2) 0.83436(19) 0.16169(18) 0.0337(7) Uani 1 1 d . . . . .
H029 H 0.333732 0.874633 0.103437 0.040 Uiso 1 1 calc R U . . .
C02A C 0.58047(19) 0.0390(2) 0.09880(18) 0.0284(6) Uani 1 1 d . . . . .
H02C H 0.642024 0.017580 0.081546 0.034 Uiso 1 1 calc R U . . .
C02B C -0.06058(19) 0.1771(2) 0.86697(18) 0.0319(6) Uani 1 1 d . . . . .
H02D H -0.088353 0.211896 0.900324 0.038 Uiso 1 1 calc R U . . .
C02C C 0.5209(2) 0.0078(2) 0.08713(19) 0.0323(6) Uani 1 1 d . . . . .
H02F H 0.542057 -0.035495 0.062799 0.039 Uiso 1 1 calc R U . . .
C02D C 0.2251(2) -0.1846(2) 0.88235(19) 0.0353(7) Uani 1 1 d . . . . .
H02G H 0.205109 -0.221187 0.940114 0.042 Uiso 1 1 calc R U . . .
C02F C 0.4295(2) 0.0409(2) 0.1117(2) 0.0313(6) Uani 1 1 d . . . . .
H02H H 0.389108 0.020710 0.102986 0.038 Uiso 1 1 calc R U . . .
C02G C 0.2512(2) -0.2177(2) 0.8188(2) 0.0447(8) Uani 1 1 d . . . . .
H02J H 0.249054 -0.277214 0.833625 0.054 Uiso 1 1 calc R U . . .
C02H C 0.2807(2) -0.1629(2) 0.7324(2) 0.0351(7) Uani 1 1 d . . . . .
H02K H 0.297999 -0.186434 0.690176 0.042 Uiso 1 1 calc R U . . .
C02J C 0.8486(2) 0.0160(2) 0.6761(2) 0.0366(7) Uani 1 1 d . . . . .
H02L H 0.869679 0.035191 0.705406 0.044 Uiso 1 1 calc R U . . .
C02K C 0.8764(2) -0.0666(2) 0.5885(2) 0.0455(8) Uani 1 1 d . . . . .
H02M H 0.916204 -0.102890 0.558921 0.055 Uiso 1 1 calc R U . . .
C02L C 0.1679(2) 0.3398(4) 0.1929(2) 0.0569(12) Uani 1 1 d . . . . .
H02Q H 0.225874 0.297928 0.183542 0.068 Uiso 1 1 calc R U . . .
H02R H 0.174023 0.402081 0.155245 0.068 Uiso 1 1 calc R U . . .
C02M C 0.9088(2) -0.0358(2) 0.6301(3) 0.0460(8) Uani 1 1 d . . . . .
H02S H 0.970247 -0.049882 0.627066 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl -0.10059(7) 0.21487(7) 0.48278(7) 0.0620(3) Uani 1 1 d . . . . .
Cl2 Cl -0.14798(18) 0.23262(17) 0.33191(11) 0.1552(11) Uani 1 1 d . . . . .
C3 C -0.0918(4) 0.2599(4) 0.3634(4) 0.0337(13) Uani 0.5 1 d . . P . .
C1 C -0.1598(6) 0.1953(7) 0.4423(6) 0.068(2) Uani 0.5 1 d . . P . .


_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
Ni01 Ni03 2.8392(4) . ?
Ni01 Ni05 2.7415(4) . ?
Ni01 S007 2.2105(6) . ?
Ni01 S008 2.1853(6) . ?
Ni01 S00A 2.2169(6) . ?
Ni01 S00C 2.1926(6) . ?
Ni02 Ni03 2.8488(4) . ?
Ni02 Ni04 2.7311(4) . ?
Ni02 S006 2.2071(6) . ?
Ni02 S009 2.2106(6) . ?
Ni02 S00D 2.2032(6) . ?
Ni02 S00F 2.1976(6) . ?
Ni03 S007 2.2090(6) . ?
Ni03 S008 2.1992(6) . ?
Ni03 S009 2.2140(6) . ?
Ni03 S00F 2.2013(6) . ?
Ni04 Ni05 2.9213(4) . ?
Ni04 S006 2.2269(6) . ?
Ni04 S00B 2.2137(6) . ?
Ni04 S00D 2.2173(6) . ?
Ni04 S00E 2.2032(6) . ?
Ni05 S00A 2.2137(6) . ?
Ni05 S00B 2.1876(6) . ?
Ni05 S00C 2.1932(6) . ?
Ni05 S00E 2.1851(6) . ?
S006 C01L 1.849(2) . ?
S007 C01D 1.836(2) . ?
S008 C00M 1.820(2) . ?
S009 C010 1.834(2) . ?
S00A C01E 1.838(2) . ?
S00B C019 1.828(2) . ?
S00C C00I 1.820(2) . ?
S00D C00P 1.825(2) . ?
S00E C00W 1.827(2) . ?
S00F C00N 1.831(2) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C00Y 1.528(3) . ?
C00J C00L 1.512(3) . ?
C00J C00T 1.393(3) . ?
C00J C01W 1.395(3) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00Q 1.511(3) . ?
C00K C01D 1.526(3) . ?
C00L H00E 0.9700 . ?
C00L H00F 0.9700 . ?
C00L C00M 1.528(3) . ?
C00M H00G 0.9700 . ?
C00M H00H 0.9700 . ?
C00N H00I 0.9700 . ?
C00N H00J 0.9700 . ?
C00N C00Z 1.535(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.397(4) . ?
C00O C01G 1.392(4) . ?
C00P H00K 0.9700 . ?
C00P H00L 0.9700 . ?
C00P C01U 1.529(3) . ?
C00Q C01J 1.393(4) . ?
C00R C00Y 1.511(3) . ?
C00R C01B 1.394(4) . ?
C00R C01C 1.388(4) . ?
C00S C01M 1.389(4) . ?
C00S C01U 1.510(3) . ?
C00S C024 1.391(4) . ?
C00T H00T 0.9300 . ?
C00T C01P 1.390(4) . ?
C00U C012 1.515(3) . ?
C00U C013 1.392(4) . ?
C00U C01I 1.391(4) . ?
C00V C014 1.391(4) . ?
C00V C015 1.508(4) . ?
C00V C01Z 1.402(4) . ?
C00W H00M 0.9700 . ?
C00W H00N 0.9700 . ?
C00W C00X 1.527(3) . ?
C00X H00P 0.9700 . ?
C00X H00Q 0.9700 . ?
C00X C016 1.517(3) . ?
C00Y H00R 0.9700 . ?
C00Y H00S 0.9700 . ?
C00Z H00U 0.9700 . ?
C00Z H00V 0.9700 . ?
C00Z C011 1.513(3) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C015 1.532(3) . ?
C011 C01A 1.392(4) . ?
C011 C01K 1.390(4) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 C019 1.523(3) . ?
C013 H013 0.9300 . ?
C013 C02A 1.385(4) . ?
C014 H014 0.9300 . ?
C014 C01O 1.387(4) . ?
C015 H01E 0.9700 . ?
C015 H01F 0.9700 . ?
C016 C01S 1.387(4) . ?
C016 C02H 1.391(4) . ?
C017 C02E 1.3900 . ?
C017 C02I 1.3900 . ?
C017 C02L 1.497(3) . ?
C02E H02E 0.9300 . ?
C02E C02N 1.3900 . ?
C02N H02N 0.9300 . ?
C02N C02P 1.3900 . ?
C02P H02P 0.9300 . ?
C02P C02O 1.3900 . ?
C02O H02O 0.9300 . ?
C02O C02I 1.3900 . ?
C02I H02I 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01H 1.382(4) . ?
C018 C01R 1.379(4) . ?
C019 H01G 0.9700 . ?
C019 H01H 0.9700 . ?
C01A H01I 0.9300 . ?
C01A C028 1.382(4) . ?
C01B H01J 0.9300 . ?
C01B C01H 1.391(4) . ?
C01C H01K 0.9300 . ?
C01C C01R 1.392(4) . ?
C01D H01L 0.9700 . ?
C01D H01M 0.9700 . ?
C01E H01N 0.9700 . ?
C01E H01O 0.9700 . ?
C01E C021 1.514(3) . ?
C01F H01P 0.9300 . ?
C01F C025 1.379(4) . ?
C01F C028 1.376(4) . ?
C01G H01Q 0.9300 . ?
C01G C029 1.387(5) . ?
C01H H01R 0.9300 . ?
C01I H01S 0.9300 . ?
C01I C02F 1.390(4) . ?
C01J H01T 0.9300 . ?
C01J C027 1.392(4) . ?
C01K H01U 0.9300 . ?
C01K C025 1.388(4) . ?
C01L H01V 0.9700 . ?
C01L H01W 0.9700 . ?
C01L C02L 1.481(4) . ?
C01M H01X 0.9300 . ?
C01M C02B 1.385(4) . ?
C01N C01V 1.395(4) . ?
C01N C020 1.390(4) . ?
C01N C021 1.515(4) . ?
C01O H01Y 0.9300 . ?
C01O C01Q 1.385(4) . ?
C01P H01Z 0.9300 . ?
C01P C01X 1.380(4) . ?
C01Q H01 0.9300 . ?
C01Q C023 1.382(5) . ?
C01R H1 0.9300 . ?
C01S H2 0.9300 . ?
C01S C026 1.394(4) . ?
C01T H3 0.9300 . ?
C01T C022 1.376(5) . ?
C01T C02B 1.383(4) . ?
C01U H4 0.9700 . ?
C01U H 0.9700 . ?
C01V H5 0.9300 . ?
C01V C02J 1.384(4) . ?
C01W H6 0.9300 . ?
C01W C01Y 1.387(4) . ?
C01X H7 0.9300 . ?
C01X C01Y 1.384(4) . ?
C01Y H8 0.9300 . ?
C01Z H9 0.9300 . ?
C01Z C023 1.385(4) . ?
C020 H020 0.9300 . ?
C020 C02K 1.383(5) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C022 H022 0.9300 . ?
C022 C024 1.394(4) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C025 H025 0.9300 . ?
C026 H026 0.9300 . ?
C026 C02D 1.374(4) . ?
C027 H027 0.9300 . ?
C027 C029 1.381(5) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02C 0.9300 . ?
C02A C02C 1.378(4) . ?
C02B H02D 0.9300 . ?
C02C H02F 0.9300 . ?
C02C C02F 1.381(4) . ?
C02D H02G 0.9300 . ?
C02D C02G 1.372(5) . ?
C02F H02H 0.9300 . ?
C02G H02J 0.9300 . ?
C02G C02H 1.389(4) . ?
C02H H02K 0.9300 . ?
C02J H02L 0.9300 . ?
C02J C02M 1.385(5) . ?
C02K H02M 0.9300 . ?
C02K C02M 1.391(5) . ?
C02L H02Q 0.9700 . ?
C02L H02R 0.9700 . ?
C02M H02S 0.9300 . ?
Cl1 C3 1.854(6) . ?
Cl1 C1 1.580(9) . ?
Cl2 C3 1.509(7) . ?
Cl2 C1 1.715(10) . ?
C3 C1 1.673(11) . ?

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
Ni05 Ni01 Ni03 102.753(12) . . ?
S007 Ni01 Ni03 50.003(16) . . ?
S007 Ni01 Ni05 116.870(19) . . ?
S007 Ni01 S00A 165.64(2) . . ?
S008 Ni01 Ni03 49.858(16) . . ?
S008 Ni01 Ni05 126.141(19) . . ?
S008 Ni01 S007 82.30(2) . . ?
S008 Ni01 S00A 97.95(2) . . ?
S008 Ni01 S00C 176.95(3) . . ?
S00A Ni01 Ni03 119.922(19) . . ?
S00A Ni01 Ni05 51.721(17) . . ?
S00C Ni01 Ni03 127.852(19) . . ?
S00C Ni01 Ni05 51.321(17) . . ?
S00C Ni01 S007 97.42(2) . . ?
S00C Ni01 S00A 81.57(2) . . ?
Ni04 Ni02 Ni03 100.205(12) . . ?
S006 Ni02 Ni03 121.913(19) . . ?
S006 Ni02 Ni04 52.307(17) . . ?
S006 Ni02 S009 169.16(2) . . ?
S009 Ni02 Ni03 49.972(16) . . ?
S009 Ni02 Ni04 118.938(19) . . ?
S00D Ni02 Ni03 125.336(19) . . ?
S00D Ni02 Ni04 52.074(17) . . ?
S00D Ni02 S006 80.73(2) . . ?
S00D Ni02 S009 98.54(2) . . ?
S00F Ni02 Ni03 49.694(16) . . ?
S00F Ni02 Ni04 120.008(19) . . ?
S00F Ni02 S006 96.44(2) . . ?
S00F Ni02 S009 82.72(2) . . ?
S00F Ni02 S00D 171.51(3) . . ?
Ni01 Ni03 Ni02 116.129(12) . . ?
S007 Ni03 Ni01 50.052(16) . . ?
S007 Ni03 Ni02 127.654(19) . . ?
S007 Ni03 S009 176.03(2) . . ?
S008 Ni03 Ni01 49.429(16) . . ?
S008 Ni03 Ni02 131.082(19) . . ?
S008 Ni03 S007 82.02(2) . . ?
S008 Ni03 S009 97.73(2) . . ?
S008 Ni03 S00F 179.27(2) . . ?
S009 Ni03 Ni01 127.053(19) . . ?
S009 Ni03 Ni02 49.868(16) . . ?
S00F Ni03 Ni01 130.860(19) . . ?
S00F Ni03 Ni02 49.581(16) . . ?
S00F Ni03 S007 97.74(2) . . ?
S00F Ni03 S009 82.56(2) . . ?
Ni02 Ni04 Ni05 112.605(13) . . ?
S006 Ni04 Ni02 51.652(16) . . ?
S006 Ni04 Ni05 128.074(19) . . ?
S00B Ni04 Ni02 114.212(19) . . ?
S00B Ni04 Ni05 48.033(16) . . ?
S00B Ni04 S006 89.80(2) . . ?
S00B Ni04 S00D 165.80(2) . . ?
S00D Ni04 Ni02 51.611(17) . . ?
S00D Ni04 Ni05 133.470(19) . . ?
S00D Ni04 S006 79.99(2) . . ?
S00E Ni04 Ni02 137.83(2) . . ?
S00E Ni04 Ni05 47.999(17) . . ?
S00E Ni04 S006 169.30(2) . . ?
S00E Ni04 S00B 81.22(2) . . ?
S00E Ni04 S00D 109.83(2) . . ?
Ni01 Ni05 Ni04 108.116(12) . . ?
S00A Ni05 Ni01 51.827(17) . . ?
S00A Ni05 Ni04 119.705(19) . . ?
S00B Ni05 Ni01 114.149(19) . . ?
S00B Ni05 Ni04 48.797(16) . . ?
S00B Ni05 S00A 161.69(3) . . ?
S00B Ni05 S00C 98.11(2) . . ?
S00C Ni05 Ni01 51.301(17) . . ?
S00C Ni05 Ni04 134.40(2) . . ?
S00C Ni05 S00A 81.63(2) . . ?
S00E Ni05 Ni01 132.42(2) . . ?
S00E Ni05 Ni04 48.530(17) . . ?
S00E Ni05 S00A 99.41(2) . . ?
S00E Ni05 S00B 82.22(2) . . ?
S00E Ni05 S00C 175.73(3) . . ?
Ni02 S006 Ni04 76.04(2) . . ?
C01L S006 Ni02 110.57(8) . . ?
C01L S006 Ni04 108.82(9) . . ?
Ni03 S007 Ni01 79.94(2) . . ?
C01D S007 Ni01 110.92(8) . . ?
C01D S007 Ni03 102.98(8) . . ?
Ni01 S008 Ni03 80.71(2) . . ?
C00M S008 Ni01 114.72(8) . . ?
C00M S008 Ni03 111.97(8) . . ?
Ni02 S009 Ni03 80.16(2) . . ?
C010 S009 Ni02 111.14(8) . . ?
C010 S009 Ni03 102.73(8) . . ?
Ni05 S00A Ni01 76.45(2) . . ?
C01E S00A Ni01 107.79(8) . . ?
C01E S00A Ni05 108.62(9) . . ?
Ni05 S00B Ni04 83.17(2) . . ?
C019 S00B Ni04 105.95(8) . . ?
C019 S00B Ni05 110.43(8) . . ?
Ni01 S00C Ni05 77.38(2) . . ?
C00I S00C Ni01 114.45(8) . . ?
C00I S00C Ni05 117.11(8) . . ?
Ni02 S00D Ni04 76.32(2) . . ?
C00P S00D Ni02 113.96(8) . . ?
C00P S00D Ni04 122.44(8) . . ?
Ni05 S00E Ni04 83.47(2) . . ?
C00W S00E Ni04 118.55(8) . . ?
C00W S00E Ni05 114.67(8) . . ?
Ni02 S00F Ni03 80.73(2) . . ?
C00N S00F Ni02 112.25(8) . . ?
C00N S00F Ni03 112.40(8) . . ?
S00C C00I H00A 110.1 . . ?
S00C C00I H00B 110.1 . . ?
H00A C00I H00B 108.4 . . ?
C00Y C00I S00C 108.13(16) . . ?
C00Y C00I H00A 110.1 . . ?
C00Y C00I H00B 110.1 . . ?
C00T C00J C00L 122.6(2) . . ?
C00T C00J C01W 118.0(2) . . ?
C01W C00J C00L 119.3(2) . . ?
H00C C00K H00D 107.4 . . ?
C00Q C00K H00C 108.3 . . ?
C00Q C00K H00D 108.3 . . ?
C00Q C00K C01D 115.7(2) . . ?
C01D C00K H00C 108.3 . . ?
C01D C00K H00D 108.3 . . ?
C00J C00L H00E 108.9 . . ?
C00J C00L H00F 108.9 . . ?
C00J C00L C00M 113.5(2) . . ?
H00E C00L H00F 107.7 . . ?
C00M C00L H00E 108.9 . . ?
C00M C00L H00F 108.9 . . ?
S008 C00M H00G 109.5 . . ?
S008 C00M H00H 109.5 . . ?
C00L C00M S008 110.65(16) . . ?
C00L C00M H00G 109.5 . . ?
C00L C00M H00H 109.5 . . ?
H00G C00M H00H 108.1 . . ?
S00F C00N H00I 109.6 . . ?
S00F C00N H00J 109.6 . . ?
H00I C00N H00J 108.1 . . ?
C00Z C00N S00F 110.14(16) . . ?
C00Z C00N H00I 109.6 . . ?
C00Z C00N H00J 109.6 . . ?
C00Q C00O H00O 119.6 . . ?
C01G C00O H00O 119.6 . . ?
C01G C00O C00Q 120.7(3) . . ?
S00D C00P H00K 110.2 . . ?
S00D C00P H00L 110.2 . . ?
H00K C00P H00L 108.5 . . ?
C01U C00P S00D 107.73(16) . . ?
C01U C00P H00K 110.2 . . ?
C01U C00P H00L 110.2 . . ?
C00O C00Q C00K 121.1(2) . . ?
C01J C00Q C00K 120.7(2) . . ?
C01J C00Q C00O 118.1(2) . . ?
C01B C00R C00Y 120.9(2) . . ?
C01C C00R C00Y 120.6(2) . . ?
C01C C00R C01B 118.5(2) . . ?
C01M C00S C01U 120.7(2) . . ?
C01M C00S C024 118.3(2) . . ?
C024 C00S C01U 121.0(3) . . ?
C00J C00T H00T 119.6 . . ?
C01P C00T C00J 120.9(2) . . ?
C01P C00T H00T 119.6 . . ?
C013 C00U C012 122.1(2) . . ?
C01I C00U C012 119.9(2) . . ?
C01I C00U C013 118.0(2) . . ?
C014 C00V C015 121.2(2) . . ?
C014 C00V C01Z 118.0(2) . . ?
C01Z C00V C015 120.8(2) . . ?
S00E C00W H00M 109.9 . . ?
S00E C00W H00N 109.9 . . ?
H00M C00W H00N 108.3 . . ?
C00X C00W S00E 109.08(16) . . ?
C00X C00W H00M 109.9 . . ?
C00X C00W H00N 109.9 . . ?
C00W C00X H00P 108.4 . . ?
C00W C00X H00Q 108.4 . . ?
H00P C00X H00Q 107.5 . . ?
C016 C00X C00W 115.5(2) . . ?
C016 C00X H00P 108.4 . . ?
C016 C00X H00Q 108.4 . . ?
C00I C00Y H00R 109.2 . . ?
C00I C00Y H00S 109.2 . . ?
C00R C00Y C00I 112.2(2) . . ?
C00R C00Y H00R 109.2 . . ?
C00R C00Y H00S 109.2 . . ?
H00R C00Y H00S 107.9 . . ?
C00N C00Z H00U 109.4 . . ?
C00N C00Z H00V 109.4 . . ?
H00U C00Z H00V 108.0 . . ?
C011 C00Z C00N 111.36(19) . . ?
C011 C00Z H00U 109.4 . . ?
C011 C00Z H00V 109.4 . . ?
S009 C010 H01A 109.2 . . ?
S009 C010 H01B 109.2 . . ?
H01A C010 H01B 107.9 . . ?
C015 C010 S009 111.97(16) . . ?
C015 C010 H01A 109.2 . . ?
C015 C010 H01B 109.2 . . ?
C01A C011 C00Z 121.0(2) . . ?
C01K C011 C00Z 121.3(2) . . ?
C01K C011 C01A 117.6(2) . . ?
C00U C012 H01C 108.9 . . ?
C00U C012 H01D 108.9 . . ?
C00U C012 C019 113.5(2) . . ?
H01C C012 H01D 107.7 . . ?
C019 C012 H01C 108.9 . . ?
C019 C012 H01D 108.9 . . ?
C00U C013 H013 119.4 . . ?
C02A C013 C00U 121.2(2) . . ?
C02A C013 H013 119.4 . . ?
C00V C014 H014 119.5 . . ?
C01O C014 C00V 121.0(3) . . ?
C01O C014 H014 119.5 . . ?
C00V C015 C010 114.6(2) . . ?
C00V C015 H01E 108.6 . . ?
C00V C015 H01F 108.6 . . ?
C010 C015 H01E 108.6 . . ?
C010 C015 H01F 108.6 . . ?
H01E C015 H01F 107.6 . . ?
C01S C016 C00X 123.8(2) . . ?
C01S C016 C02H 117.4(2) . . ?
C02H C016 C00X 118.8(2) . . ?
C02E C017 C02I 120.0 . . ?
C02E C017 C02L 120.5(2) . . ?
C02I C017 C02L 119.5(2) . . ?
C017 C02E H02E 120.0 . . ?
C02N C02E C017 120.0 . . ?
C02N C02E H02E 120.0 . . ?
C02E C02N H02N 120.0 . . ?
C02E C02N C02P 120.0 . . ?
C02P C02N H02N 120.0 . . ?
C02N C02P H02P 120.0 . . ?
C02O C02P C02N 120.0 . . ?
C02O C02P H02P 120.0 . . ?
C02P C02O H02O 120.0 . . ?
C02I C02O C02P 120.0 . . ?
C02I C02O H02O 120.0 . . ?
C017 C02I H02I 120.0 . . ?
C02O C02I C017 120.0 . . ?
C02O C02I H02I 120.0 . . ?
C01H C018 H018 120.2 . . ?
C01R C018 H018 120.2 . . ?
C01R C018 C01H 119.6(2) . . ?
S00B C019 H01G 109.6 . . ?
S00B C019 H01H 109.6 . . ?
C012 C019 S00B 110.47(16) . . ?
C012 C019 H01G 109.6 . . ?
C012 C019 H01H 109.6 . . ?
H01G C019 H01H 108.1 . . ?
C011 C01A H01I 119.6 . . ?
C028 C01A C011 120.8(2) . . ?
C028 C01A H01I 119.6 . . ?
C00R C01B H01J 119.7 . . ?
C01H C01B C00R 120.5(2) . . ?
C01H C01B H01J 119.7 . . ?
C00R C01C H01K 119.6 . . ?
C00R C01C C01R 120.8(3) . . ?
C01R C01C H01K 119.6 . . ?
S007 C01D H01L 109.3 . . ?
S007 C01D H01M 109.3 . . ?
C00K C01D S007 111.61(16) . . ?
C00K C01D H01L 109.3 . . ?
C00K C01D H01M 109.3 . . ?
H01L C01D H01M 108.0 . . ?
S00A C01E H01N 109.2 . . ?
S00A C01E H01O 109.2 . . ?
H01N C01E H01O 107.9 . . ?
C021 C01E S00A 112.21(18) . . ?
C021 C01E H01N 109.2 . . ?
C021 C01E H01O 109.2 . . ?
C025 C01F H01P 120.5 . . ?
C028 C01F H01P 120.5 . . ?
C028 C01F C025 119.1(3) . . ?
C00O C01G H01Q 119.8 . . ?
C029 C01G C00O 120.4(3) . . ?
C029 C01G H01Q 119.8 . . ?
C018 C01H C01B 120.3(3) . . ?
C018 C01H H01R 119.9 . . ?
C01B C01H H01R 119.9 . . ?
C00U C01I H01S 119.6 . . ?
C02F C01I C00U 120.8(2) . . ?
C02F C01I H01S 119.6 . . ?
C00Q C01J H01T 119.5 . . ?
C027 C01J C00Q 121.0(3) . . ?
C027 C01J H01T 119.5 . . ?
C011 C01K H01U 119.3 . . ?
C025 C01K C011 121.4(2) . . ?
C025 C01K H01U 119.3 . . ?
S006 C01L H01V 109.8 . . ?
S006 C01L H01W 109.8 . . ?
H01V C01L H01W 108.2 . . ?
C02L C01L S006 109.51(19) . . ?
C02L C01L H01V 109.8 . . ?
C02L C01L H01W 109.8 . . ?
C00S C01M H01X 119.5 . . ?
C02B C01M C00S 121.0(3) . . ?
C02B C01M H01X 119.5 . . ?
C01V C01N C021 121.1(2) . . ?
C020 C01N C01V 118.2(3) . . ?
C020 C01N C021 120.6(3) . . ?
C014 C01O H01Y 119.8 . . ?
C01Q C01O C014 120.4(3) . . ?
C01Q C01O H01Y 119.8 . . ?
C00T C01P H01Z 119.9 . . ?
C01X C01P C00T 120.2(3) . . ?
C01X C01P H01Z 119.9 . . ?
C01O C01Q H01 120.4 . . ?
C023 C01Q C01O 119.2(3) . . ?
C023 C01Q H01 120.4 . . ?
C018 C01R C01C 120.2(2) . . ?
C018 C01R H1 119.9 . . ?
C01C C01R H1 119.9 . . ?
C016 C01S H2 119.5 . . ?
C016 C01S C026 120.9(3) . . ?
C026 C01S H2 119.5 . . ?
C022 C01T H3 120.2 . . ?
C022 C01T C02B 119.6(3) . . ?
C02B C01T H3 120.2 . . ?
C00P C01U H4 109.0 . . ?
C00P C01U H 109.0 . . ?
C00S C01U C00P 112.8(2) . . ?
C00S C01U H4 109.0 . . ?
C00S C01U H 109.0 . . ?
H4 C01U H 107.8 . . ?
C01N C01V H5 119.6 . . ?
C02J C01V C01N 120.7(3) . . ?
C02J C01V H5 119.6 . . ?
C00J C01W H6 119.5 . . ?
C01Y C01W C00J 121.1(2) . . ?
C01Y C01W H6 119.5 . . ?
C01P C01X H7 120.1 . . ?
C01P C01X C01Y 119.8(2) . . ?
C01Y C01X H7 120.1 . . ?
C01W C01Y H8 120.0 . . ?
C01X C01Y C01W 120.0(2) . . ?
C01X C01Y H8 120.0 . . ?
C00V C01Z H9 119.7 . . ?
C023 C01Z C00V 120.6(3) . . ?
C023 C01Z H9 119.7 . . ?
C01N C020 H020 119.4 . . ?
C02K C020 C01N 121.3(3) . . ?
C02K C020 H020 119.4 . . ?
C01E C021 C01N 109.5(2) . . ?
C01E C021 H02A 109.8 . . ?
C01E C021 H02B 109.8 . . ?
C01N C021 H02A 109.8 . . ?
C01N C021 H02B 109.8 . . ?
H02A C021 H02B 108.2 . . ?
C01T C022 H022 119.9 . . ?
C01T C022 C024 120.3(3) . . ?
C024 C022 H022 119.9 . . ?
C01Q C023 C01Z 120.7(3) . . ?
C01Q C023 H023 119.6 . . ?
C01Z C023 H023 119.6 . . ?
C00S C024 C022 120.6(3) . . ?
C00S C024 H024 119.7 . . ?
C022 C024 H024 119.7 . . ?
C01F C025 C01K 120.1(3) . . ?
C01F C025 H025 119.9 . . ?
C01K C025 H025 119.9 . . ?
C01S C026 H026 119.6 . . ?
C02D C026 C01S 120.7(3) . . ?
C02D C026 H026 119.6 . . ?
C01J C027 H027 119.8 . . ?
C029 C027 C01J 120.3(3) . . ?
C029 C027 H027 119.8 . . ?
C01A C028 H028 119.5 . . ?
C01F C028 C01A 121.0(3) . . ?
C01F C028 H028 119.5 . . ?
C01G C029 H029 120.3 . . ?
C027 C029 C01G 119.5(3) . . ?
C027 C029 H029 120.3 . . ?
C013 C02A H02C 120.0 . . ?
C02C C02A C013 120.1(3) . . ?
C02C C02A H02C 120.0 . . ?
C01M C02B H02D 119.9 . . ?
C01T C02B C01M 120.1(3) . . ?
C01T C02B H02D 119.9 . . ?
C02A C02C H02F 120.2 . . ?
C02A C02C C02F 119.7(2) . . ?
C02F C02C H02F 120.2 . . ?
C026 C02D H02G 120.4 . . ?
C02G C02D C026 119.2(3) . . ?
C02G C02D H02G 120.4 . . ?
C01I C02F H02H 119.9 . . ?
C02C C02F C01I 120.2(3) . . ?
C02C C02F H02H 119.9 . . ?
C02D C02G H02J 119.8 . . ?
C02D C02G C02H 120.4(3) . . ?
C02H C02G H02J 119.8 . . ?
C016 C02H H02K 119.3 . . ?
C02G C02H C016 121.4(3) . . ?
C02G C02H H02K 119.3 . . ?
C01V C02J H02L 119.8 . . ?
C01V C02J C02M 120.4(3) . . ?
C02M C02J H02L 119.8 . . ?
C020 C02K H02M 120.0 . . ?
C020 C02K C02M 119.9(3) . . ?
C02M C02K H02M 120.0 . . ?
C017 C02L H02Q 108.5 . . ?
C017 C02L H02R 108.5 . . ?
C01L C02L C017 115.1(2) . . ?
C01L C02L H02Q 108.5 . . ?
C01L C02L H02R 108.5 . . ?
H02Q C02L H02R 107.5 . . ?
C02J C02M C02K 119.4(3) . . ?
C02J C02M H02S 120.3 . . ?
C02K C02M H02S 120.3 . . ?
C1 Cl1 C3 57.6(4) . . ?
C3 Cl2 C1 62.1(4) . . ?
Cl2 C3 Cl1 117.8(4) . . ?
Cl2 C3 C1 65.0(4) . . ?
C1 C3 Cl1 52.9(4) . . ?
Cl1 C1 Cl2 122.3(6) . . ?
Cl1 C1 C3 69.4(4) . . ?
C3 C1 Cl2 52.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni01 S007 C01D C00K -147.29(15) . . . . ?
Ni01 S008 C00M C00L 94.15(17) . . . . ?
Ni01 S00A C01E C021 -178.85(17) . . . . ?
Ni01 S00C C00I C00Y 86.26(17) . . . . ?
Ni02 S006 C01L C02L 162.3(2) . . . . ?
Ni02 S009 C010 C015 -150.96(15) . . . . ?
Ni02 S00D C00P C01U 88.98(17) . . . . ?
Ni02 S00F C00N C00Z 93.48(16) . . . . ?
Ni03 S007 C01D C00K -63.24(18) . . . . ?
Ni03 S008 C00M C00L -176.19(14) . . . . ?
Ni03 S009 C010 C015 -66.72(17) . . . . ?
Ni03 S00F C00N C00Z -177.65(14) . . . . ?
Ni04 S006 C01L C02L -116.0(3) . . . . ?
Ni04 S00B C019 C012 65.37(17) . . . . ?
Ni04 S00D C00P C01U 177.58(14) . . . . ?
Ni04 S00E C00W C00X 92.59(17) . . . . ?
Ni05 S00A C01E C021 -97.56(19) . . . . ?
Ni05 S00B C019 C012 153.91(15) . . . . ?
Ni05 S00C C00I C00Y 174.14(14) . . . . ?
Ni05 S00E C00W C00X -171.24(14) . . . . ?
S006 C01L C02L C017 -175.0(3) . . . . ?
S009 C010 C015 C00V -60.0(2) . . . . ?
S00A C01E C021 C01N 177.99(18) . . . . ?
S00C C00I C00Y C00R 174.16(18) . . . . ?
S00D C00P C01U C00S 174.41(19) . . . . ?
S00E C00W C00X C016 178.70(17) . . . . ?
S00F C00N C00Z C011 -174.61(17) . . . . ?
C00J C00L C00M S008 159.29(17) . . . . ?
C00J C00T C01P C01X 0.2(4) . . . . ?
C00J C01W C01Y C01X 0.0(4) . . . . ?
C00K C00Q C01J C027 176.1(2) . . . . ?
C00L C00J C00T C01P -179.9(2) . . . . ?
C00L C00J C01W C01Y 179.9(2) . . . . ?
C00N C00Z C011 C01A -73.9(3) . . . . ?
C00N C00Z C011 C01K 104.4(3) . . . . ?
C00O C00Q C01J C027 -0.9(4) . . . . ?
C00O C01G C029 C027 -0.5(4) . . . . ?
C00Q C00K C01D S007 -61.7(2) . . . . ?
C00Q C00O C01G C029 -0.2(4) . . . . ?
C00Q C01J C027 C029 0.3(4) . . . . ?
C00R C01B C01H C018 0.3(4) . . . . ?
C00R C01C C01R C018 -0.3(4) . . . . ?
C00S C01M C02B C01T 1.0(4) . . . . ?
C00T C00J C00L C00M 23.1(3) . . . . ?
C00T C00J C01W C01Y 1.1(4) . . . . ?
C00T C01P C01X C01Y 0.9(4) . . . . ?
C00U C012 C019 S00B 179.48(17) . . . . ?
C00U C013 C02A C02C 0.2(4) . . . . ?
C00U C01I C02F C02C 0.1(4) . . . . ?
C00V C014 C01O C01Q -0.8(5) . . . . ?
C00V C01Z C023 C01Q -0.8(4) . . . . ?
C00W C00X C016 C01S 25.1(3) . . . . ?
C00W C00X C016 C02H -154.7(2) . . . . ?
C00X C016 C01S C026 -179.9(2) . . . . ?
C00X C016 C02H C02G 179.9(3) . . . . ?
C00Y C00R C01B C01H 179.8(2) . . . . ?
C00Y C00R C01C C01R -179.8(2) . . . . ?
C00Z C011 C01A C028 178.0(3) . . . . ?
C00Z C011 C01K C025 -178.2(3) . . . . ?
C011 C01A C028 C01F 0.6(5) . . . . ?
C011 C01K C025 C01F -0.2(5) . . . . ?
C012 C00U C013 C02A 177.6(2) . . . . ?
C012 C00U C01I C02F -177.8(2) . . . . ?
C013 C00U C012 C019 -34.8(3) . . . . ?
C013 C00U C01I C02F 1.0(4) . . . . ?
C013 C02A C02C C02F 0.9(4) . . . . ?
C014 C00V C015 C010 -52.2(3) . . . . ?
C014 C00V C01Z C023 1.5(4) . . . . ?
C014 C01O C01Q C023 1.5(5) . . . . ?
C015 C00V C014 C01O 179.8(3) . . . . ?
C015 C00V C01Z C023 -179.0(2) . . . . ?
C016 C01S C026 C02D -0.1(4) . . . . ?
C017 C02E C02N C02P 0.0 . . . . ?
C02E C017 C02I C02O 0.0 . . . . ?
C02E C017 C02L C01L 93.7(4) . . . . ?
C02E C02N C02P C02O 0.0 . . . . ?
C02N C02P C02O C02I 0.0 . . . . ?
C02P C02O C02I C017 0.0 . . . . ?
C02I C017 C02E C02N 0.0 . . . . ?
C02I C017 C02L C01L -86.8(4) . . . . ?
C01A C011 C01K C025 0.1(4) . . . . ?
C01B C00R C00Y C00I 77.3(3) . . . . ?
C01B C00R C01C C01R 1.1(4) . . . . ?
C01C C00R C00Y C00I -101.9(3) . . . . ?
C01C C00R C01B C01H -1.1(4) . . . . ?
C01D C00K C00Q C00O -48.7(3) . . . . ?
C01D C00K C00Q C01J 134.4(2) . . . . ?
C01G C00O C00Q C00K -176.1(2) . . . . ?
C01G C00O C00Q C01J 0.9(4) . . . . ?
C01H C018 C01R C01C -0.4(4) . . . . ?
C01I C00U C012 C019 143.9(2) . . . . ?
C01I C00U C013 C02A -1.2(4) . . . . ?
C01J C027 C029 C01G 0.4(4) . . . . ?
C01K C011 C01A C028 -0.3(4) . . . . ?
C01M C00S C01U C00P 112.3(3) . . . . ?
C01M C00S C024 C022 0.5(4) . . . . ?
C01N C01V C02J C02M -0.1(5) . . . . ?
C01N C020 C02K C02M 0.2(5) . . . . ?
C01O C01Q C023 C01Z -0.7(4) . . . . ?
C01P C01X C01Y C01W -0.9(4) . . . . ?
C01R C018 C01H C01B 0.4(4) . . . . ?
C01S C016 C02H C02G 0.1(4) . . . . ?
C01S C026 C02D C02G 0.3(5) . . . . ?
C01T C022 C024 C00S 1.3(4) . . . . ?
C01U C00S C01M C02B 178.1(2) . . . . ?
C01U C00S C024 C022 -179.3(3) . . . . ?
C01V C01N C020 C02K -2.1(4) . . . . ?
C01V C01N C021 C01E 62.1(3) . . . . ?
C01V C02J C02M C02K -1.9(5) . . . . ?
C01W C00J C00L C00M -155.7(2) . . . . ?
C01W C00J C00T C01P -1.1(4) . . . . ?
C01Z C00V C014 C01O -0.7(4) . . . . ?
C01Z C00V C015 C010 128.4(2) . . . . ?
C020 C01N C01V C02J 2.1(4) . . . . ?
C020 C01N C021 C01E -114.2(3) . . . . ?
C020 C02K C02M C02J 1.9(5) . . . . ?
C021 C01N C01V C02J -174.4(3) . . . . ?
C021 C01N C020 C02K 174.4(3) . . . . ?
C022 C01T C02B C01M 0.8(4) . . . . ?
C024 C00S C01M C02B -1.6(4) . . . . ?
C024 C00S C01U C00P -67.9(3) . . . . ?
C025 C01F C028 C01A -0.7(5) . . . . ?
C026 C02D C02G C02H -0.3(5) . . . . ?
C028 C01F C025 C01K 0.5(5) . . . . ?
C02A C02C C02F C01I -1.1(5) . . . . ?
C02B C01T C022 C024 -2.0(4) . . . . ?
C02D C02G C02H C016 0.1(5) . . . . ?
C02H C016 C01S C026 -0.1(4) . . . . ?
C02L C017 C02E C02N 179.5(2) . . . . ?
C02L C017 C02I C02O -179.5(2) . . . . ?
Cl1 C3 C1 Cl2 -176.8(5) . . . . ?
Cl2 C3 C1 Cl1 176.8(5) . . . . ?
C3 Cl1 C1 Cl2 3.0(5) . . . . ?
C3 Cl2 C1 Cl1 -3.5(6) . . . . ?
C1 Cl1 C3 Cl2 -3.3(5) . . . . ?
C1 Cl2 C3 Cl1 2.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
