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

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

data_Ni_PDT
_database_code_depnum_ccdc_archive 'CCDC 1474346'
_audit_update_record             
;
2017-02-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52.50 B4 F16 N21 Ni2 O0.75 S4'
_chemical_formula_weight         1552.53

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   48.447(9)
_cell_length_b                   51.450(12)
_cell_length_c                   22.862(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     56986(20)
_cell_formula_units_Z            32
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4873
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      18.9275

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             25264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_T_max  0.8665
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73701
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_av_R_equivalents  0.1509
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.847
_reflns_number_total             21849
_reflns_number_gt                10248
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_max     0.737
_reflns_Friedel_fraction_full    0.715

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1364P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2655 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21849
_refine_ls_number_parameters     1769
_refine_ls_number_restraints     1706
_refine_ls_R_factor_all          0.1994
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2550
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.08777(4) -0.07358(4) 0.08277(9) 0.0521(5) Uani 1 1 d . U . . .
Ni2 Ni -0.00460(4) -0.10335(5) 0.38792(9) 0.0601(6) Uani 1 1 d . U . . .
Ni3 Ni 0.17387(4) -0.16695(4) 0.64502(9) 0.0520(5) Uani 1 1 d . U . . .
Ni4 Ni 0.12621(4) -0.25442(4) 0.34193(9) 0.0528(5) Uani 1 1 d . U . . .
S1 S 0.10014(9) -0.07923(9) 0.18485(18) 0.0599(11) Uani 1 1 d . U . . .
S2 S 0.03799(8) -0.08048(9) 0.36970(19) 0.0591(11) Uani 1 1 d . U . . .
S3 S 0.03995(9) -0.08176(8) 0.10096(19) 0.0590(11) Uani 1 1 d . U . . .
S4 S -0.00966(9) -0.11400(10) 0.28561(18) 0.0646(12) Uani 1 1 d . U . . .
S5 S 0.16090(8) -0.21106(8) 0.62420(18) 0.0554(10) Uani 1 1 d . U . . .
S6 S 0.11507(8) -0.26036(8) 0.44431(17) 0.0530(10) Uani 1 1 d . U . . .
S7 S 0.16602(10) -0.15198(9) 0.54586(19) 0.0658(12) Uani 1 1 d . U . . .
S8 S 0.15230(10) -0.21551(8) 0.3615(2) 0.0642(12) Uani 1 1 d . U . . .
C1 C 0.0696(3) -0.0664(4) -0.0463(8) 0.067(4) Uani 1 1 d . U . . .
H1 H 0.0718 -0.0843 -0.0504 0.081 Uiso 1 1 d R U . . .
C2 C 0.0594(4) -0.0520(4) -0.0950(9) 0.080(5) Uani 1 1 d . U . . .
H2 H 0.0548 -0.0600 -0.1302 0.096 Uiso 1 1 d R U . . .
C3 C 0.0569(4) -0.0264(5) -0.0871(9) 0.086(5) Uani 1 1 d . U . . .
H3 H 0.0500 -0.0163 -0.1175 0.103 Uiso 1 1 d R U . . .
C4 C 0.0642(4) -0.0146(4) -0.0357(9) 0.082(5) Uani 1 1 d . U . . .
H4 H 0.0625 0.0033 -0.0298 0.099 Uiso 1 1 d R U . . .
C5 C 0.0740(3) -0.0301(4) 0.0089(8) 0.066(4) Uani 1 1 d . U . . .
C6 C 0.0823(3) -0.0193(3) 0.0660(7) 0.062(4) Uani 1 1 d . U . . .
H6 H 0.0821 -0.0016 0.0743 0.074 Uiso 1 1 d R U . . .
C7 C 0.1038(3) -0.0472(3) 0.2001(7) 0.055(3) Uani 1 1 d . U . . .
C8 C 0.1177(4) -0.0516(4) 0.3044(8) 0.067(4) Uani 1 1 d . U . . .
C9 C 0.1394(4) -0.0442(4) 0.3371(9) 0.086(5) Uani 1 1 d . U . . .
H9 H 0.1509 -0.0310 0.3235 0.104 Uiso 1 1 d R U . . .
C10 C 0.1434(4) -0.0547(5) 0.3921(10) 0.095(6) Uani 1 1 d . U . . .
H10 H 0.1578 -0.0490 0.4156 0.114 Uiso 1 1 d R U . . .
C11 C 0.1264(4) -0.0734(4) 0.4109(9) 0.086(5) Uani 1 1 d . U . . .
H11 H 0.1303 -0.0814 0.4464 0.103 Uiso 1 1 d R U . . .
C12 C 0.1035(3) -0.0816(4) 0.3779(7) 0.067(4) Uani 1 1 d . U . . .
C13 C 0.0993(3) -0.0707(3) 0.3238(7) 0.063(4) Uani 1 1 d . U . . .
H13 H 0.0855 -0.0770 0.2994 0.075 Uiso 1 1 d R U . . .
C14 C 0.0587(3) -0.1042(3) 0.3943(6) 0.056(3) Uani 1 1 d . U . . .
C15 C 0.0115(4) -0.1533(4) 0.4295(8) 0.073(4) Uani 1 1 d . U . . .
H15 H 0.0225 -0.1674 0.4400 0.088 Uiso 1 1 d R U . . .
C16 C -0.0187(4) -0.1537(4) 0.4308(8) 0.075(4) Uani 1 1 d . U . . .
C17 C -0.0335(5) -0.1757(5) 0.4524(10) 0.100(6) Uani 1 1 d . U . . .
H17 H -0.0247 -0.1909 0.4642 0.120 Uiso 1 1 d R U . . .
C18 C -0.0616(5) -0.1742(5) 0.4565(10) 0.101(6) Uani 1 1 d . U . . .
H18 H -0.0723 -0.1874 0.4726 0.121 Uiso 1 1 d R U . . .
C19 C -0.0752(5) -0.1516(5) 0.4374(9) 0.092(5) Uani 1 1 d . U . . .
H19 H -0.0943 -0.1501 0.4358 0.111 Uiso 1 1 d R U . . .
C20 C -0.0588(4) -0.1323(4) 0.4177(7) 0.074(4) Uani 1 1 d . U . . .
H20 H -0.0675 -0.1168 0.4075 0.088 Uiso 1 1 d R U . . .
C21 C 0.1493(4) -0.0608(4) 0.0612(7) 0.070(4) Uani 1 1 d . U . . .
H21 H 0.1455 -0.0443 0.0756 0.084 Uiso 1 1 d R U . . .
C22 C 0.1770(4) -0.0675(5) 0.0448(9) 0.094(6) Uani 1 1 d . U . . .
H22 H 0.1916 -0.0558 0.0470 0.112 Uiso 1 1 d R U . . .
C23 C 0.1806(5) -0.0921(5) 0.0249(10) 0.094(6) Uani 1 1 d . U . . .
H23 H 0.1980 -0.0968 0.0112 0.113 Uiso 1 1 d R U . . .
C24 C 0.1600(4) -0.1100(5) 0.0203(9) 0.091(6) Uani 1 1 d . U . . .
H24 H 0.1639 -0.1268 0.0081 0.110 Uiso 1 1 d R U . . .
C25 C 0.1328(4) -0.1031(4) 0.0387(7) 0.067(4) Uani 1 1 d . U . . .
C26 C 0.1088(4) -0.1205(4) 0.0329(8) 0.076(4) Uani 1 1 d . U . . .
H26 H 0.1096 -0.1371 0.0169 0.091 Uiso 1 1 d R U . . .
C27 C 0.0398(4) -0.1125(3) 0.0749(6) 0.057(3) Uani 1 1 d . U . . .
C28 C -0.0091(4) -0.1211(4) 0.0948(7) 0.071(4) Uani 1 1 d . U . . .
C29 C -0.0141(3) -0.1082(4) 0.1474(6) 0.074(4) Uani 1 1 d . U . . .
H29 H 0.0008 -0.1024 0.1694 0.089 Uiso 1 1 d R U . . .
C30 C -0.0400(4) -0.1050(4) 0.1673(8) 0.082(5) Uani 1 1 d . U . . .
C31 C -0.0621(4) -0.1136(5) 0.1337(9) 0.105(6) Uani 1 1 d . U . . .
H31 H -0.0801 -0.1120 0.1472 0.126 Uiso 1 1 d R U . . .
C32 C -0.0577(5) -0.1258(6) 0.0839(11) 0.123(8) Uani 1 1 d . U . . .
H32 H -0.0723 -0.1311 0.0602 0.147 Uiso 1 1 d R U . . .
C33 C -0.0313(5) -0.1310(5) 0.0636(9) 0.106(7) Uani 1 1 d . U . . .
H33 H -0.0279 -0.1413 0.0310 0.128 Uiso 1 1 d R U . . .
C34 C -0.0342(3) -0.0931(4) 0.2691(8) 0.072(4) Uani 1 1 d . U . . .
C35 C -0.0435(4) -0.0628(5) 0.4105(9) 0.099(7) Uani 1 1 d . U . . .
H35 H -0.0581 -0.0514 0.4052 0.119 Uiso 1 1 d R U . . .
C36 C -0.0308(4) -0.0667(4) 0.4657(8) 0.080(5) Uani 1 1 d . U . . .
C37 C -0.0404(5) -0.0554(5) 0.5167(10) 0.124(9) Uani 1 1 d . U . . .
H37 H -0.0553 -0.0441 0.5138 0.149 Uiso 1 1 d R U . . .
C38 C -0.0260(7) -0.0592(7) 0.5704(12) 0.158(13) Uani 1 1 d . U . . .
H38 H -0.0317 -0.0504 0.6038 0.189 Uiso 1 1 d R U . . .
C39 C -0.0054(4) -0.0766(4) 0.5706(9) 0.090(6) Uani 1 1 d . U . . .
H39 H 0.0037 -0.0803 0.6054 0.108 Uiso 1 1 d R U . . .
C40 C 0.0027(4) -0.0893(4) 0.5184(8) 0.071(5) Uani 1 1 d . U . . .
H40 H 0.0177 -0.1006 0.5189 0.085 Uiso 1 1 d R U . . .
C41 C 0.1907(4) -0.1114(3) 0.6723(7) 0.058(4) Uani 1 1 d . U . . .
H41 H 0.2078 -0.1154 0.6564 0.070 Uiso 1 1 d R U . . .
C42 C 0.1866(4) -0.0851(3) 0.6920(8) 0.071(4) Uani 1 1 d . U . . .
H42 H 0.2007 -0.0729 0.6900 0.086 Uiso 1 1 d R U . . .
C43 C 0.1611(4) -0.0790(4) 0.7161(8) 0.075(5) Uani 1 1 d . U . . .
H43 H 0.1580 -0.0623 0.7298 0.090 Uiso 1 1 d R U . . .
C44 C 0.1413(4) -0.0972(3) 0.7181(8) 0.070(4) Uani 1 1 d . U . . .
H44 H 0.1239 -0.0929 0.7318 0.084 Uiso 1 1 d R U . . .
C45 C 0.1472(3) -0.1230(3) 0.6959(7) 0.058(4) Uani 1 1 d . U . . .
C46 C 0.1274(3) -0.1442(3) 0.6979(7) 0.055(4) Uani 1 1 d . U . . .
H46 H 0.1096 -0.1420 0.7123 0.066 Uiso 1 1 d R U . . .
C47 C 0.1291(3) -0.2094(3) 0.6539(7) 0.053(4) Uani 1 1 d . U . . .
C48 C 0.1157(3) -0.2556(3) 0.6366(7) 0.054(4) Uani 1 1 d . U . . .
C49 C 0.1079(3) -0.2747(3) 0.6722(7) 0.062(4) Uani 1 1 d . U . . .
H49 H 0.1001 -0.2708 0.7083 0.074 Uiso 1 1 d R U . . .
C50 C 0.1126(4) -0.3008(3) 0.6552(7) 0.067(4) Uani 1 1 d . U . . .
H50 H 0.1079 -0.3144 0.6799 0.081 Uiso 1 1 d R U . . .
C51 C 0.1242(4) -0.3064(3) 0.6013(7) 0.062(4) Uani 1 1 d . U . . .
H51 H 0.1269 -0.3234 0.5887 0.075 Uiso 1 1 d R U . . .
C52 C 0.1313(3) -0.2856(3) 0.5648(7) 0.052(4) Uani 1 1 d . U . . .
C53 C 0.1279(3) -0.2605(3) 0.5813(6) 0.050(3) Uani 1 1 d . U . . .
H53 H 0.1337 -0.2470 0.5574 0.061 Uiso 1 1 d R U . . .
C54 C 0.1398(3) -0.2827(3) 0.4586(6) 0.045(3) Uani 1 1 d . U . . .
C55 C 0.1702(4) -0.2897(3) 0.3197(7) 0.060(4) Uani 1 1 d . U . . .
H55 H 0.1839 -0.3022 0.3250 0.072 Uiso 1 1 d R U . . .
C56 C 0.1655(3) -0.2771(3) 0.2618(7) 0.053(4) Uani 1 1 d . U . . .
C57 C 0.1823(4) -0.2824(4) 0.2148(8) 0.069(4) Uani 1 1 d . U . . .
H57 H 0.1959 -0.2952 0.2164 0.083 Uiso 1 1 d R U . . .
C58 C 0.1773(4) -0.2683(4) 0.1642(8) 0.082(5) Uani 1 1 d . U . . .
H58 H 0.1880 -0.2717 0.1314 0.099 Uiso 1 1 d R U . . .
C59 C 0.1577(4) -0.2499(3) 0.1619(8) 0.067(4) Uani 1 1 d . U . . .
H59 H 0.1553 -0.2399 0.1284 0.081 Uiso 1 1 d R U . . .
C60 C 0.1409(4) -0.2453(3) 0.2096(7) 0.064(4) Uani 1 1 d . U . . .
H60 H 0.1261 -0.2339 0.2071 0.076 Uiso 1 1 d R U . . .
C61 C 0.1843(4) -0.1872(3) 0.7734(8) 0.070(4) Uani 1 1 d . U . . .
H61 H 0.1659 -0.1834 0.7815 0.084 Uiso 1 1 d R U . . .
C62 C 0.2003(5) -0.1998(4) 0.8153(10) 0.092(6) Uani 1 1 d . U . . .
H62 H 0.1927 -0.2045 0.8511 0.111 Uiso 1 1 d R U . . .
C63 C 0.2289(5) -0.2045(4) 0.8034(10) 0.093(6) Uani 1 1 d . U . . .
H63 H 0.2400 -0.2128 0.8310 0.112 Uiso 1 1 d R U . . .
C64 C 0.2400(4) -0.1971(4) 0.7489(10) 0.090(6) Uani 1 1 d . U . . .
H64 H 0.2584 -0.1998 0.7392 0.108 Uiso 1 1 d R U . . .
C65 C 0.2223(4) -0.1856(3) 0.7089(8) 0.062(4) Uani 1 1 d . U . . .
C66 C 0.2314(4) -0.1776(3) 0.6504(9) 0.069(4) Uani 1 1 d . U . . .
H66 H 0.2495 -0.1798 0.6380 0.083 Uiso 1 1 d R U . . .
C67 C 0.1987(4) -0.1535(3) 0.5247(8) 0.061(4) Uani 1 1 d . U . . .
C68 C 0.1904(5) -0.1421(4) 0.4206(8) 0.078(4) Uani 1 1 d . U . . .
C69 C 0.1952(5) -0.1196(4) 0.3909(10) 0.095(5) Uani 1 1 d . U . . .
H69 H 0.2088 -0.1078 0.4019 0.115 Uiso 1 1 d R U . . .
C70 C 0.1775(6) -0.1165(5) 0.3402(12) 0.119(8) Uani 1 1 d . U . . .
H70 H 0.1807 -0.1015 0.3185 0.142 Uiso 1 1 d R U . . .
C71 C 0.1563(5) -0.1311(4) 0.3242(10) 0.101(6) Uani 1 1 d . U . . .
H71 H 0.1453 -0.1273 0.2920 0.121 Uiso 1 1 d R U . . .
C72 C 0.1533(4) -0.1533(4) 0.3556(8) 0.074(4) Uani 1 1 d . U . . .
C73 C 0.1690(4) -0.1581(4) 0.4042(8) 0.081(5) Uani 1 1 d . U . . .
H73 H 0.1652 -0.1727 0.4270 0.097 Uiso 1 1 d R U . . .
C74 C 0.1270(4) -0.1943(3) 0.3389(8) 0.069(4) Uani 1 1 d . U . . .
C75 C 0.1026(4) -0.2030(3) 0.3217(7) 0.066(4) Uani 1 1 d . U . . .
H75 H 0.0888 -0.1913 0.3113 0.080 Uiso 1 1 d R U . . .
C76 C 0.0707(4) -0.2654(4) 0.2955(8) 0.075(4) Uani 1 1 d . U . . .
C77 C 0.0480(5) -0.2785(5) 0.2752(10) 0.098(6) Uani 1 1 d . U . . .
H77 H 0.0330 -0.2686 0.2627 0.118 Uiso 1 1 d R U . . .
C78 C 0.0472(5) -0.3040(5) 0.2712(10) 0.101(6) Uani 1 1 d . U . . .
H78 H 0.0317 -0.3122 0.2560 0.121 Uiso 1 1 d R U . . .
C79 C 0.0689(4) -0.3174(4) 0.2896(8) 0.082(5) Uani 1 1 d . U . . .
H79 H 0.0685 -0.3355 0.2894 0.099 Uiso 1 1 d R U . . .
C80 C 0.0925(4) -0.3046(4) 0.3115(7) 0.069(4) Uani 1 1 d . U . . .
H80 H 0.1077 -0.3142 0.3240 0.082 Uiso 1 1 d R U . . .
N1 N 0.0759(3) -0.0555(3) 0.0049(6) 0.063(3) Uani 1 1 d . U . . .
N2 N 0.0898(2) -0.0361(2) 0.1044(6) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.0985(3) -0.0287(3) 0.1585(6) 0.062(3) Uani 1 1 d . U . . .
H3A H 0.1006 -0.0126 0.1670 0.074 Uiso 1 1 d R U . . .
N4 N 0.1125(3) -0.0385(3) 0.2520(6) 0.068(4) Uani 1 1 d . U . . .
H4A H 0.1152 -0.0220 0.2536 0.082 Uiso 1 1 d R U . . .
N5 N 0.0866(3) -0.1016(3) 0.3992(6) 0.069(4) Uani 1 1 d . U . . .
H5 H 0.0951 -0.1139 0.4173 0.082 Uiso 1 1 d R U . . .
N6 N 0.0497(3) -0.1275(3) 0.4107(6) 0.067(3) Uani 1 1 d . U . . .
H6A H 0.0607 -0.1398 0.4210 0.080 Uiso 1 1 d R U . . .
N7 N 0.0211(3) -0.1313(3) 0.4124(5) 0.060(3) Uani 1 1 d . U . . .
N8 N -0.0324(3) -0.1318(3) 0.4141(6) 0.068(3) Uani 1 1 d . U . . .
N9 N 0.1287(3) -0.0791(3) 0.0577(5) 0.060(3) Uani 1 1 d . U . . .
N10 N 0.0863(3) -0.1107(3) 0.0544(5) 0.058(3) Uani 1 1 d . U . . .
N11 N 0.0632(3) -0.1243(3) 0.0547(6) 0.069(4) Uani 1 1 d . U . . .
H11A H 0.0626 -0.1399 0.0414 0.083 Uiso 1 1 d R U . . .
N12 N 0.0167(3) -0.1271(3) 0.0742(6) 0.074(4) Uani 1 1 d . U . . .
H12 H 0.0187 -0.1422 0.0587 0.088 Uiso 1 1 d R U . . .
N13 N -0.0462(3) -0.0891(3) 0.2193(6) 0.081(4) Uani 1 1 d . U . . .
H13A H -0.0592 -0.0778 0.2170 0.098 Uiso 1 1 d R U . . .
N14 N -0.0436(3) -0.0755(3) 0.3115(6) 0.079(4) Uani 1 1 d . U . . .
H14 H -0.0559 -0.0640 0.3035 0.094 Uiso 1 1 d R U . . .
N15 N -0.0334(3) -0.0777(3) 0.3670(6) 0.076(4) Uani 1 1 d . U . . .
N16 N -0.0107(3) -0.0848(3) 0.4684(6) 0.067(3) Uani 1 1 d . U . . .
N17 N 0.1722(3) -0.1290(3) 0.6753(6) 0.060(3) Uani 1 1 d . U . . .
N18 N 0.1355(3) -0.1660(2) 0.6778(5) 0.051(3) Uani 1 1 d . U . . .
N19 N 0.1186(3) -0.1876(2) 0.6769(6) 0.057(3) Uani 1 1 d . U . . .
H19A H 0.1021 -0.1869 0.6911 0.068 Uiso 1 1 d R U . . .
N20 N 0.1116(3) -0.2293(2) 0.6569(6) 0.058(3) Uani 1 1 d . U . . .
H20A H 0.0958 -0.2263 0.6728 0.070 Uiso 1 1 d R U . . .
N21 N 0.1451(3) -0.2922(2) 0.5114(6) 0.056(3) Uani 1 1 d . U . . .
H21A H 0.1582 -0.3034 0.5137 0.067 Uiso 1 1 d R U . . .
N22 N 0.1566(2) -0.2916(2) 0.4137(5) 0.050(3) Uani 1 1 d . U . . .
H22A H 0.1690 -0.3029 0.4215 0.060 Uiso 1 1 d R U . . .
N23 N 0.1543(2) -0.2824(2) 0.3604(5) 0.047(3) Uani 1 1 d . U . . .
N24 N 0.1459(3) -0.2588(3) 0.2613(6) 0.058(3) Uani 1 1 d . U . . .
N25 N 0.1954(3) -0.1800(3) 0.7203(6) 0.066(3) Uani 1 1 d . U . . .
N26 N 0.2132(3) -0.1677(2) 0.6167(7) 0.059(3) Uani 1 1 d . U . . .
N27 N 0.2194(3) -0.1614(3) 0.5612(7) 0.069(4) Uani 1 1 d . U . . .
H27 H 0.2362 -0.1625 0.5490 0.083 Uiso 1 1 d R U . . .
N28 N 0.2075(3) -0.1479(3) 0.4701(7) 0.079(4) Uani 1 1 d . U . . .
H28 H 0.2251 -0.1475 0.4644 0.095 Uiso 1 1 d R U . . .
N29 N 0.1305(4) -0.1688(3) 0.3378(7) 0.080(4) Uani 1 1 d . U . . .
H29A H 0.1169 -0.1604 0.3231 0.096 Uiso 1 1 d R U . . .
N30 N 0.0974(3) -0.2285(3) 0.3177(6) 0.067(3) Uani 1 1 d . U . . .
N31 N 0.0753(4) -0.2369(4) 0.2999(9) 0.110(6) Uani 1 1 d . U . . .
H31A H 0.0619 -0.2267 0.2903 0.132 Uiso 1 1 d R U . . .
N32 N 0.0940(3) -0.2791(3) 0.3134(5) 0.061(3) Uani 1 1 d . U . . .
C100 C 0.0523(6) -0.1393(7) 0.2050(13) 0.176(14) Uani 1 1 d . U . . .
H10A H 0.0345 -0.1329 0.2165 0.264 Uiso 1 1 d R U . . .
H10B H 0.0502 -0.1562 0.1878 0.264 Uiso 1 1 d R U . . .
H10C H 0.0603 -0.1277 0.1770 0.264 Uiso 1 1 d R U . . .
C101 C 0.0692(5) -0.1429(5) 0.2546(11) 0.099(7) Uani 1 1 d . U . . .
N100 N 0.0811(5) -0.1441(5) 0.2931(11) 0.147(9) Uani 1 1 d . U . . .
C110 C 0.0223(8) -0.0414(7) 0.2332(15) 0.182(14) Uani 1 1 d . U . . .
H11B H 0.0387 -0.0492 0.2487 0.273 Uiso 1 1 d R U . . .
H11C H 0.0146 -0.0297 0.2615 0.273 Uiso 1 1 d R U . . .
H11D H 0.0090 -0.0547 0.2244 0.273 Uiso 1 1 d R U . . .
C111 C 0.0278(6) -0.0250(7) 0.1849(16) 0.147(11) Uani 1 1 d . U . . .
N110 N 0.0318(5) -0.0154(6) 0.1403(13) 0.180(12) Uani 1 1 d . U . . .
C120 C 0.0989(8) -0.1963(6) 0.5264(13) 0.171(14) Uani 1 1 d . U . . .
H12A H 0.1158 -0.1888 0.5405 0.257 Uiso 1 1 d R U . . .
H12B H 0.0851 -0.1956 0.5565 0.257 Uiso 1 1 d R U . . .
H12C H 0.1022 -0.2142 0.5160 0.257 Uiso 1 1 d R U . . .
N120 N 0.0846(6) -0.1679(6) 0.4390(11) 0.191(15) Uani 1 1 d . U . . .
C121 C 0.0915(4) -0.1818(5) 0.4777(10) 0.100(7) Uani 1 1 d . U . . .
N131 N 0.1249(6) 0.0247(7) 0.0456(13) 0.185(14) Uani 1 1 d . U . . .
C180 C 0.0315(8) -0.1488(12) -0.163(3) 0.35(4) Uani 1 1 d . U . . .
H18A H 0.0487 -0.1579 -0.1589 0.522 Uiso 1 1 d R U . . .
H18B H 0.0335 -0.1350 -0.1909 0.522 Uiso 1 1 d R U . . .
H18C H 0.0175 -0.1606 -0.1761 0.522 Uiso 1 1 d R U . . .
C181 C 0.0224(6) -0.1333(6) -0.108(2) 0.153(12) Uani 1 1 d . U . . .
N180 N 0.0176(6) -0.1184(5) -0.0756(15) 0.160(11) Uani 1 1 d . U . . .
C140 C 0.2139(12) 0.0008(10) 0.143(3) 0.29(3) Uani 1 1 d . U . . .
H14A H 0.2167 0.0188 0.1519 0.431 Uiso 1 1 d R U . . .
H14B H 0.2278 -0.0095 0.1615 0.431 Uiso 1 1 d R U . . .
H14C H 0.2152 -0.0015 0.1009 0.431 Uiso 1 1 d R U . . .
N141 N 0.1638(10) -0.0127(8) 0.186(3) 0.30(3) Uani 1 1 d . U . . .
C160 C 0.2060(11) -0.2329(7) 0.4904(19) 0.25(3) Uani 1 1 d . . . . .
H16D H 0.2032 -0.2144 0.4825 0.373 Uiso 0.5 1 d R U P A 2
H16E H 0.1903 -0.2396 0.5129 0.373 Uiso 0.5 1 d R U P A 2
H16F H 0.2230 -0.2353 0.5129 0.373 Uiso 0.5 1 d R U P A 2
H16A H 0.2187 -0.2310 0.4573 0.373 Uiso 0.5 1 d R U P B 1
H16B H 0.1971 -0.2500 0.4886 0.373 Uiso 0.5 1 d R U P B 1
H16C H 0.1919 -0.2193 0.4886 0.373 Uiso 0.5 1 d R U P B 1
N161 N 0.2319(9) -0.2300(8) 0.587(2) 0.116(13) Uiso 0.5 1 d D . P C 1
B1 B 0.1028(12) -0.1283(13) -0.132(3) 0.176(9) Uani 1 1 d . U . . .
F11 F 0.1230(4) -0.1141(3) -0.1021(9) 0.163(6) Uani 1 1 d . U . . .
F12 F 0.0875(5) -0.1370(5) -0.0948(11) 0.209(8) Uani 1 1 d . U . . .
F13 F 0.1197(4) -0.1453(4) -0.1652(9) 0.185(7) Uani 1 1 d . U . . .
F14 F 0.0912(4) -0.1114(5) -0.1707(12) 0.217(8) Uani 1 1 d . U . . .
B2 B 0.0911(4) -0.1136(4) 0.5609(10) 0.155(8) Uani 1 1 d D U . . .
F21 F 0.0666(3) -0.1061(3) 0.5446(7) 0.154(6) Uani 1 1 d D U . . .
F22 F 0.0925(3) -0.1350(3) 0.5916(7) 0.152(6) Uani 1 1 d D U . . .
F23 F 0.1037(4) -0.0946(3) 0.5892(10) 0.216(8) Uani 1 1 d D U . D 2
F24 F 0.1060(4) -0.1181(5) 0.5111(9) 0.242(9) Uani 1 1 d D U . E 2
B3 B 0.0315(4) -0.0649(4) -0.2594(9) 0.198(9) Uani 1 1 d D U . . .
F31 F 0.0252(3) -0.0811(4) -0.2150(7) 0.191(7) Uani 1 1 d D U . . .
F32 F 0.0401(4) -0.0419(4) -0.2370(8) 0.193(7) Uani 1 1 d D U . . .
N150 N 0.0332(12) -0.1599(12) 0.600(3) 0.15(2) Uiso 0.5 1 d . . P F 2
C150 C 0.0171(9) -0.1296(10) 0.671(2) 0.127(18) Uiso 0.5 1 d . . P F 2
H15A H 0.0325 -0.1184 0.6826 0.190 Uiso 0.5 1 d R U P F 2
H15B H 0.0106 -0.1394 0.7053 0.190 Uiso 0.5 1 d R U P F 2
H15C H 0.0020 -0.1189 0.6560 0.190 Uiso 0.5 1 d R U P F 2
C151 C 0.0252(11) -0.1437(10) 0.636(3) 0.118(16) Uiso 0.5 1 d . . P F 2
F33 F 0.0517(4) -0.0740(4) -0.2946(10) 0.259(10) Uani 1 1 d D U . . .
F34 F 0.0079(4) -0.0620(4) -0.2912(8) 0.235(9) Uani 1 1 d D U . . .
F41 F -0.0027(4) -0.1786(5) 0.2871(17) 0.343(17) Uani 1 1 d D U . . .
F42 F 0.0390(4) -0.1880(4) 0.3142(15) 0.321(16) Uani 1 1 d D U . . .
F43 F 0.0151(4) -0.2172(5) 0.2668(16) 0.331(16) Uani 1 1 d D U . . .
B5 B 0.1272(5) -0.1659(4) 0.1563(11) 0.195(11) Uani 1 1 d D U . . .
F52 F 0.1215(6) -0.1847(4) 0.1886(11) 0.269(12) Uani 1 1 d D U . G 1
F53 F 0.1456(4) -0.1721(5) 0.1202(9) 0.240(10) Uani 1 1 d D U . H 1
F54 F 0.1058(4) -0.1593(5) 0.1313(11) 0.236(11) Uani 1 1 d D U . I 1
F51 F 0.1346(6) -0.1479(5) 0.1880(13) 0.40(3) Uani 1 1 d D U . J 2
B6 B 0.0927(4) 0.0345(4) 0.2366(9) 0.179(9) Uani 1 1 d D U . . .
F63 F 0.1168(4) 0.0198(3) 0.2498(9) 0.201(7) Uani 1 1 d D U . . .
F64 F 0.0814(5) 0.0241(3) 0.1846(8) 0.219(8) Uani 1 1 d D U . K 2
F62 F 0.0999(4) 0.0607(3) 0.2295(8) 0.195(7) Uani 1 1 d D U . L 2
F61 F 0.0744(3) 0.0315(3) 0.2832(7) 0.159(6) Uani 1 1 d D U . M 2
B7 B 0.0000 0.0000 0.362(4) 0.30(3) Uani 1 2 d S TU P N 1
F71 F 0.0055(10) -0.0193(11) 0.401(2) 0.54(5) Uani 1 1 d . U . N 1
F72 F -0.0194(6) -0.0106(6) 0.3370(14) 0.282(14) Uani 1 1 d . U . N 1
B8 B 0.0270(7) -0.1883(5) -0.0033(14) 0.213(14) Uani 0.5 1 d D U P . .
F84 F 0.0196(9) -0.1897(6) -0.0579(16) 0.249(15) Uani 0.5 1 d D U P . .
F82 F 0.0071(7) -0.1783(5) 0.0277(18) 0.209(14) Uani 0.5 1 d D U P . .
F83 F 0.0320(8) -0.2119(5) 0.0142(18) 0.241(16) Uani 0.5 1 d D U P . .
F81 F 0.0486(7) -0.1732(4) 0.0032(15) 0.178(12) Uani 0.5 1 d D U P . .
B9 B -0.0476(5) -0.2929(5) 0.2392(13) 0.282(14) Uani 1 1 d D U . . .
F91 F -0.0650(4) -0.3137(4) 0.2256(13) 0.279(12) Uani 1 1 d D U . . .
F92 F -0.0208(4) -0.2981(5) 0.2222(15) 0.324(14) Uani 1 1 d D U . . .
F93 F -0.0568(4) -0.2705(4) 0.2142(13) 0.267(12) Uani 1 1 d D U . . .
F94 F -0.0471(7) -0.2897(6) 0.3000(12) 0.360(15) Uani 1 1 d D U . . .
N4WB N 0.2131(10) -0.2539(9) 0.386(2) 0.133(15) Uiso 0.5 1 d . . P O 2
O5W O 0.2222(8) -0.0466(11) 0.3609(16) 0.159(17) Uani 0.5 1 d . . P P 1
O6W O 0.0161(19) -0.2674(16) 0.117(4) 0.34(6) Uani 0.5 1 d . . P Q 2
C4WA C 0.2073(11) -0.2476(11) 0.435(3) 0.123(17) Uiso 0.5 1 d . . P O 2
F44 F 0.0039(7) -0.2069(7) 0.3569(15) 0.436(19) Uani 1 1 d D U . . .
C3AA C 0.2206(14) -0.2307(13) 0.545(3) 0.16(2) Uiso 0.5 1 d D . P C 1
C1B C 0.1531(7) 0.0467(6) 0.1242(15) 0.146(10) Uani 1 1 d . U . R 1
H1BA H 0.1728 0.0432 0.1186 0.219 Uiso 1 1 d R U . R 1
H1BB H 0.1472 0.0399 0.1624 0.219 Uiso 1 1 d R U . R 1
H1BC H 0.1498 0.0654 0.1226 0.219 Uiso 1 1 d R U . R 1
C5AA C 0.1367(7) 0.0348(7) 0.0801(18) 0.146(11) Uani 1 1 d . U . . .
C6AA C 0.1839(12) -0.0124(9) 0.164(2) 0.189(17) Uani 1 1 d . U . . .
B4 B 0.0138(5) -0.1977(5) 0.3055(14) 0.327(17) Uani 1 1 d D U . . .
N1A N 0.0684(9) -0.2375(9) 0.161(2) 0.116(13) Uiso 0.5 1 d D . P S -1
C1A C 0.0736(13) -0.2229(11) 0.129(3) 0.14(2) Uiso 0.5 1 d D . P S -1
C1C C 0.073(3) -0.215(3) 0.067(3) 0.34(7) Uiso 0.5 1 d D . P S -1
H1CA H 0.0586 -0.1992 0.0719 0.514 Uiso 0.5 1 d R U P S -1
H1CB H 0.0722 -0.2227 0.0222 0.514 Uiso 0.5 1 d R U P S -1
H1CC H 0.0943 -0.2075 0.0744 0.514 Uiso 0.5 1 d R U P S -1
N1BB N 0.0273(9) -0.2099(8) 0.499(2) 0.144(19) Uiso 0.6 1 d G . P T 2
C1DB C 0.0323(6) -0.2291(7) 0.4717(15) 0.138(18) Uiso 0.6 1 d G . P T 2
C1EB C 0.0332(9) -0.2534(8) 0.442(2) 0.157(19) Uiso 0.6 1 d G . P T 2
H1EA H 0.0513 -0.2556 0.4236 0.236 Uiso 0.6 1 calc R U P T 2
H1EB H 0.0301 -0.2675 0.4703 0.236 Uiso 0.6 1 calc R U P T 2
H1EC H 0.0187 -0.2539 0.4121 0.236 Uiso 0.6 1 calc R U P T 2
N1C N -0.0531(7) -0.2155(9) 0.0551(18) 0.30(3) Uani 1 1 d G U . U -1
C1F C -0.0426(5) -0.2083(5) 0.0977(16) 0.171(14) Uani 1 1 d G U . U -1
C1G C -0.0294(9) -0.1992(9) 0.1511(19) 0.24(2) Uani 1 1 d G U . U -1
H1GA H -0.0398 -0.2075 0.1895 0.363 Uiso 1 1 d G U . U -1
H1GB H -0.0305 -0.1780 0.1538 0.363 Uiso 1 1 d G U . U -1
H1GC H -0.0076 -0.2051 0.1519 0.363 Uiso 1 1 d G U . U -1
O1DA O 0.020(3) -0.165(2) 0.584(6) 0.16(3) Uiso 0.2 1 d . . P V 1
O1EA O 0.033(3) -0.220(3) 0.507(6) 0.16(3) Uiso 0.2 1 d . . P V 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.995(13) . ?
Ni1 N10 2.018(14) . ?
Ni1 N9 2.083(13) . ?
Ni1 N1 2.089(13) . ?
Ni1 S3 2.391(5) . ?
Ni1 S1 2.427(4) . ?
Ni2 N7 1.983(14) . ?
Ni2 N15 1.980(14) . ?
Ni2 N8 2.079(15) . ?
Ni2 N16 2.094(14) . ?
Ni2 S2 2.411(5) . ?
Ni2 S4 2.415(5) . ?
Ni3 N18 2.004(13) . ?
Ni3 N26 2.011(13) . ?
Ni3 N17 2.073(14) . ?
Ni3 N25 2.121(14) . ?
Ni3 S5 2.402(5) . ?
Ni3 S7 2.424(5) . ?
Ni4 N30 2.009(14) . ?
Ni4 N23 2.024(12) . ?
Ni4 N24 2.087(13) . ?
Ni4 N32 2.115(14) . ?
Ni4 S8 2.409(5) . ?
Ni4 S6 2.421(4) . ?
S1 C7 1.693(17) . ?
S2 C14 1.678(17) . ?
S3 C27 1.691(17) . ?
S4 C34 1.646(19) . ?
S5 C47 1.684(16) . ?
S6 C54 1.692(15) . ?
S7 C67 1.657(18) . ?
S8 C74 1.720(18) . ?
C1 N1 1.33(2) . ?
C1 C2 1.43(2) . ?
C2 C3 1.33(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.38(2) . ?
C5 N1 1.32(2) . ?
C5 C6 1.48(2) . ?
C6 N2 1.285(19) . ?
C7 N4 1.33(2) . ?
C7 N3 1.37(2) . ?
C8 C9 1.35(2) . ?
C8 N4 1.40(2) . ?
C8 C13 1.40(2) . ?
C9 C10 1.38(3) . ?
C10 C11 1.34(3) . ?
C11 C12 1.41(2) . ?
C12 C13 1.37(2) . ?
C12 N5 1.40(2) . ?
C14 N6 1.33(2) . ?
C14 N5 1.363(19) . ?
C15 N7 1.29(2) . ?
C15 C16 1.47(2) . ?
C16 N8 1.36(2) . ?
C16 C17 1.43(3) . ?
C17 C18 1.36(3) . ?
C18 C19 1.40(3) . ?
C19 C20 1.35(3) . ?
C20 N8 1.28(2) . ?
C21 N9 1.38(2) . ?
C21 C22 1.43(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.36(3) . ?
C24 C25 1.43(2) . ?
C25 N9 1.32(2) . ?
C25 C26 1.47(3) . ?
C26 N10 1.30(2) . ?
C27 N12 1.34(2) . ?
C27 N11 1.37(2) . ?
C28 C33 1.39(2) . ?
C28 C29 1.39(2) . ?
C28 N12 1.37(2) . ?
C29 C30 1.34(2) . ?
C30 C31 1.39(3) . ?
C30 N13 1.47(3) . ?
C31 C32 1.32(3) . ?
C32 C33 1.39(3) . ?
C34 N13 1.30(2) . ?
C34 N14 1.40(2) . ?
C35 N15 1.35(2) . ?
C35 C36 1.42(3) . ?
C36 N16 1.35(2) . ?
C36 C37 1.39(3) . ?
C37 C38 1.42(3) . ?
C38 C39 1.34(3) . ?
C39 C40 1.42(3) . ?
C40 N16 1.33(2) . ?
C41 N17 1.277(19) . ?
C41 C42 1.44(2) . ?
C42 C43 1.39(3) . ?
C43 C44 1.34(2) . ?
C44 C45 1.45(2) . ?
C45 N17 1.337(19) . ?
C45 C46 1.45(2) . ?
C46 N18 1.272(18) . ?
C47 N20 1.333(18) . ?
C47 N19 1.341(18) . ?
C48 C49 1.33(2) . ?
C48 C53 1.42(2) . ?
C48 N20 1.439(18) . ?
C49 C50 1.42(2) . ?
C50 C51 1.38(2) . ?
C51 C52 1.40(2) . ?
C52 C53 1.35(2) . ?
C52 N21 1.431(19) . ?
C54 N21 1.327(18) . ?
C54 N22 1.386(18) . ?
C55 N23 1.265(18) . ?
C55 C56 1.49(2) . ?
C56 N24 1.340(19) . ?
C56 C57 1.38(2) . ?
C57 C58 1.39(3) . ?
C58 C59 1.34(2) . ?
C59 C60 1.38(2) . ?
C60 N24 1.39(2) . ?
C61 C62 1.39(2) . ?
C61 N25 1.38(2) . ?
C62 C63 1.43(3) . ?
C63 C64 1.41(3) . ?
C64 C65 1.38(2) . ?
C65 N25 1.36(2) . ?
C65 C66 1.47(3) . ?
C66 N26 1.28(2) . ?
C67 N28 1.35(2) . ?
C67 N27 1.37(2) . ?
C68 C69 1.36(3) . ?
C68 C73 1.38(3) . ?
C68 N28 1.43(3) . ?
C69 C70 1.45(3) . ?
C70 C71 1.32(3) . ?
C71 C72 1.36(3) . ?
C72 C73 1.37(3) . ?
C72 N29 1.42(2) . ?
C74 N29 1.32(2) . ?
C74 C75 1.32(2) . ?
C75 N30 1.34(2) . ?
C76 C77 1.37(3) . ?
C76 N32 1.39(2) . ?
C76 N31 1.49(3) . ?
C77 C78 1.32(3) . ?
C78 C79 1.33(3) . ?
C79 C80 1.41(2) . ?
C80 N32 1.32(2) . ?
N2 N3 1.360(18) . ?
N6 N7 1.398(18) . ?
N10 N11 1.319(18) . ?
N14 N15 1.368(19) . ?
N18 N19 1.384(17) . ?
N22 N23 1.313(16) . ?
N26 N27 1.343(19) . ?
N30 N31 1.22(2) . ?
C100 C101 1.41(3) . ?
C101 N100 1.05(3) . ?
C110 C111 1.41(4) . ?
C111 N110 1.15(4) . ?
C120 C121 1.39(3) . ?
N120 C121 1.19(3) . ?
N131 C5AA 1.10(4) . ?
C180 C181 1.55(5) . ?
C181 N180 1.09(4) . ?
C140 C6AA 1.68(7) . ?
N141 C6AA 1.09(7) . ?
C160 C4WA 1.47(7) . ?
C160 C3AA 1.43(6) . ?
N161 C3AA 1.11(3) . ?
B1 F12 1.21(6) . ?
B1 F14 1.37(6) . ?
B1 F11 1.39(5) . ?
B1 F13 1.43(6) . ?
B2 F21 1.302(18) . ?
B2 F22 1.309(18) . ?
B2 F23 1.326(18) . ?
B2 F24 1.367(19) . ?
B3 F31 1.348(19) . ?
B3 F33 1.352(19) . ?
B3 F32 1.357(19) . ?
B3 F34 1.359(19) . ?
N150 C151 1.24(7) . ?
C150 C151 1.15(6) . ?
F41 B4 1.33(2) . ?
F42 B4 1.33(2) . ?
F43 B4 1.34(2) . ?
B5 F51 1.23(2) . ?
B5 F54 1.23(2) . ?
B5 F53 1.256(19) . ?
B5 F52 1.25(2) . ?
B6 F61 1.395(19) . ?
B6 F62 1.404(18) . ?
B6 F64 1.413(19) . ?
B6 F63 1.422(19) . ?
B7 F72 1.23(4) . ?
B7 F72 1.23(4) 2 ?
B7 F71 1.35(6) 2 ?
B7 F71 1.35(6) . ?
B8 F83 1.30(3) . ?
B8 F84 1.30(3) . ?
B8 F82 1.30(3) . ?
B8 F81 1.31(3) . ?
B9 F93 1.36(2) . ?
B9 F92 1.38(2) . ?
B9 F91 1.40(2) . ?
B9 F94 1.40(2) . ?
N4WB C4WA 1.20(7) . ?
F44 B4 1.35(2) . ?
C1B C5AA 1.42(5) . ?
N1A C1A 1.09(3) . ?
C1A C1C 1.46(3) . ?
N1BB C1DB 1.1914 . ?
C1DB C1EB 1.4211 . ?
N1C C1F 1.1619 . ?
C1F C1G 1.4543 . ?
O1DA O1EA 3.38(18) . ?

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
N2 Ni1 N10 175.5(5) . . ?
N2 Ni1 N9 98.8(6) . . ?
N10 Ni1 N9 79.4(6) . . ?
N2 Ni1 N1 78.2(6) . . ?
N10 Ni1 N1 97.9(5) . . ?
N9 Ni1 N1 95.0(5) . . ?
N2 Ni1 S3 100.1(4) . . ?
N10 Ni1 S3 81.6(4) . . ?
N9 Ni1 S3 161.0(4) . . ?
N1 Ni1 S3 87.7(4) . . ?
N2 Ni1 S1 82.3(4) . . ?
N10 Ni1 S1 101.8(4) . . ?
N9 Ni1 S1 90.7(4) . . ?
N1 Ni1 S1 160.2(4) . . ?
S3 Ni1 S1 92.93(16) . . ?
N7 Ni2 N15 174.0(6) . . ?
N7 Ni2 N8 79.4(6) . . ?
N15 Ni2 N8 94.7(6) . . ?
N7 Ni2 N16 99.8(5) . . ?
N15 Ni2 N16 79.0(6) . . ?
N8 Ni2 N16 88.6(6) . . ?
N7 Ni2 S2 82.2(4) . . ?
N15 Ni2 S2 103.7(5) . . ?
N8 Ni2 S2 161.5(4) . . ?
N16 Ni2 S2 92.9(4) . . ?
N7 Ni2 S4 100.0(4) . . ?
N15 Ni2 S4 81.1(5) . . ?
N8 Ni2 S4 93.1(4) . . ?
N16 Ni2 S4 160.2(4) . . ?
S2 Ni2 S4 91.74(16) . . ?
N18 Ni3 N26 176.8(6) . . ?
N18 Ni3 N17 79.3(5) . . ?
N26 Ni3 N17 99.4(5) . . ?
N18 Ni3 N25 99.2(6) . . ?
N26 Ni3 N25 77.9(6) . . ?
N17 Ni3 N25 92.6(5) . . ?
N18 Ni3 S5 81.7(4) . . ?
N26 Ni3 S5 99.6(4) . . ?
N17 Ni3 S5 161.0(4) . . ?
N25 Ni3 S5 89.5(4) . . ?
N18 Ni3 S7 101.3(4) . . ?
N26 Ni3 S7 81.6(4) . . ?
N17 Ni3 S7 90.4(4) . . ?
N25 Ni3 S7 159.5(4) . . ?
S5 Ni3 S7 94.23(17) . . ?
N30 Ni4 N23 175.1(6) . . ?
N30 Ni4 N24 98.3(5) . . ?
N23 Ni4 N24 78.5(5) . . ?
N30 Ni4 N32 78.5(6) . . ?
N23 Ni4 N32 97.7(5) . . ?
N24 Ni4 N32 90.0(5) . . ?
N30 Ni4 S8 82.2(5) . . ?
N23 Ni4 S8 101.5(4) . . ?
N24 Ni4 S8 90.8(4) . . ?
N32 Ni4 S8 160.6(4) . . ?
N30 Ni4 S6 101.3(4) . . ?
N23 Ni4 S6 81.9(4) . . ?
N24 Ni4 S6 160.4(4) . . ?
N32 Ni4 S6 93.3(4) . . ?
S8 Ni4 S6 92.43(17) . . ?
C7 S1 Ni1 96.2(6) . . ?
C14 S2 Ni2 95.6(6) . . ?
C27 S3 Ni1 96.3(6) . . ?
C34 S4 Ni2 98.4(7) . . ?
C47 S5 Ni3 96.4(6) . . ?
C54 S6 Ni4 96.6(5) . . ?
C67 S7 Ni3 96.2(7) . . ?
C74 S8 Ni4 95.5(7) . . ?
N1 C1 C2 123.2(19) . . ?
C3 C2 C1 116(2) . . ?
C2 C3 C4 122(2) . . ?
C5 C4 C3 118(2) . . ?
N1 C5 C4 123.4(19) . . ?
N1 C5 C6 114.7(15) . . ?
C4 C5 C6 121.9(18) . . ?
N2 C6 C5 115.4(16) . . ?
N4 C7 N3 116.3(15) . . ?
N4 C7 S1 122.9(14) . . ?
N3 C7 S1 120.8(12) . . ?
C9 C8 N4 118.8(18) . . ?
C9 C8 C13 121.4(18) . . ?
N4 C8 C13 119.7(15) . . ?
C8 C9 C10 120(2) . . ?
C11 C10 C9 119.3(19) . . ?
C10 C11 C12 122(2) . . ?
C13 C12 C11 118.4(18) . . ?
C13 C12 N5 121.9(15) . . ?
C11 C12 N5 119.6(17) . . ?
C12 C13 C8 118.7(16) . . ?
N6 C14 N5 113.1(15) . . ?
N6 C14 S2 123.7(12) . . ?
N5 C14 S2 123.2(14) . . ?
N7 C15 C16 112.2(17) . . ?
N8 C16 C17 120.5(18) . . ?
N8 C16 C15 118.2(17) . . ?
C17 C16 C15 121.3(19) . . ?
C18 C17 C16 119(2) . . ?
C19 C18 C17 120(2) . . ?
C20 C19 C18 116(2) . . ?
N8 C20 C19 128(2) . . ?
N9 C21 C22 119.9(19) . . ?
C23 C22 C21 116(2) . . ?
C22 C23 C24 124(2) . . ?
C23 C24 C25 119(2) . . ?
N9 C25 C24 117.8(19) . . ?
N9 C25 C26 118.6(16) . . ?
C24 C25 C26 123.4(19) . . ?
N10 C26 C25 113.1(17) . . ?
N12 C27 N11 116.0(15) . . ?
N12 C27 S3 122.1(14) . . ?
N11 C27 S3 121.9(13) . . ?
C33 C28 C29 118.7(18) . . ?
C33 C28 N12 116.6(18) . . ?
C29 C28 N12 124.3(15) . . ?
C30 C29 C28 121.0(16) . . ?
C29 C30 C31 119(2) . . ?
C29 C30 N13 122.2(16) . . ?
C31 C30 N13 117.8(18) . . ?
C32 C31 C30 120(2) . . ?
C31 C32 C33 122(2) . . ?
C28 C33 C32 118(2) . . ?
N13 C34 N14 111.0(16) . . ?
N13 C34 S4 128.9(17) . . ?
N14 C34 S4 120.0(13) . . ?
N15 C35 C36 114.7(17) . . ?
N16 C36 C37 119.6(19) . . ?
N16 C36 C35 117.1(18) . . ?
C37 C36 C35 122.8(19) . . ?
C36 C37 C38 120(2) . . ?
C39 C38 C37 117(2) . . ?
C38 C39 C40 121(2) . . ?
N16 C40 C39 120.5(18) . . ?
N17 C41 C42 123.7(17) . . ?
C43 C42 C41 117.3(18) . . ?
C44 C43 C42 119.5(18) . . ?
C43 C44 C45 119.2(18) . . ?
N17 C45 C44 120.9(16) . . ?
N17 C45 C46 115.6(14) . . ?
C44 C45 C46 123.4(16) . . ?
N18 C46 C45 116.6(15) . . ?
N20 C47 N19 112.3(13) . . ?
N20 C47 S5 124.3(11) . . ?
N19 C47 S5 123.3(12) . . ?
C49 C48 C53 121.9(15) . . ?
C49 C48 N20 117.2(14) . . ?
C53 C48 N20 120.9(14) . . ?
C48 C49 C50 119.2(16) . . ?
C51 C50 C49 120.5(16) . . ?
C50 C51 C52 118.1(16) . . ?
C53 C52 C51 122.0(15) . . ?
C53 C52 N21 121.4(14) . . ?
C51 C52 N21 116.3(14) . . ?
C52 C53 C48 118.2(14) . . ?
N21 C54 N22 116.1(12) . . ?
N21 C54 S6 124.2(12) . . ?
N22 C54 S6 119.7(11) . . ?
N23 C55 C56 115.4(15) . . ?
N24 C56 C57 123.5(16) . . ?
N24 C56 C55 115.0(14) . . ?
C57 C56 C55 121.2(16) . . ?
C56 C57 C58 116.4(17) . . ?
C59 C58 C57 121.7(18) . . ?
C58 C59 C60 120.4(17) . . ?
N24 C60 C59 119.0(16) . . ?
C62 C61 N25 120.9(19) . . ?
C61 C62 C63 119(2) . . ?
C64 C63 C62 119.3(19) . . ?
C65 C64 C63 118(2) . . ?
N25 C65 C64 123.8(19) . . ?
N25 C65 C66 113.6(15) . . ?
C64 C65 C66 122.6(18) . . ?
N26 C66 C65 117.2(17) . . ?
N28 C67 N27 113.3(16) . . ?
N28 C67 S7 124.3(15) . . ?
N27 C67 S7 122.4(13) . . ?
C69 C68 C73 120(2) . . ?
C69 C68 N28 118(2) . . ?
C73 C68 N28 121.7(18) . . ?
C68 C69 C70 113(2) . . ?
C71 C70 C69 128(2) . . ?
C70 C71 C72 115(2) . . ?
C71 C72 C73 121(2) . . ?
C71 C72 N29 114(2) . . ?
C73 C72 N29 124.2(18) . . ?
C72 C73 C68 122(2) . . ?
N29 C74 C75 116.5(17) . . ?
N29 C74 S8 122.8(16) . . ?
C75 C74 S8 120.7(14) . . ?
N30 C75 C74 121.3(17) . . ?
C77 C76 N32 120(2) . . ?
C77 C76 N31 129(2) . . ?
N32 C76 N31 111.0(16) . . ?
C78 C77 C76 122(2) . . ?
C77 C78 C79 118(2) . . ?
C78 C79 C80 121(2) . . ?
N32 C80 C79 121.3(19) . . ?
C5 N1 C1 117.5(15) . . ?
C5 N1 Ni1 113.7(12) . . ?
C1 N1 Ni1 128.7(13) . . ?
C6 N2 N3 121.5(14) . . ?
C6 N2 Ni1 117.9(12) . . ?
N3 N2 Ni1 120.6(10) . . ?
N2 N3 C7 119.8(13) . . ?
C7 N4 C8 131.1(16) . . ?
C14 N5 C12 128.5(15) . . ?
C14 N6 N7 117.2(14) . . ?
C15 N7 N6 119.2(15) . . ?
C15 N7 Ni2 119.9(12) . . ?
N6 N7 Ni2 120.9(11) . . ?
C20 N8 C16 116.9(17) . . ?
C20 N8 Ni2 132.8(15) . . ?
C16 N8 Ni2 110.3(12) . . ?
C25 N9 C21 123.3(15) . . ?
C25 N9 Ni1 111.2(12) . . ?
C21 N9 Ni1 125.5(12) . . ?
C26 N10 N11 120.5(16) . . ?
C26 N10 Ni1 117.3(13) . . ?
N11 N10 Ni1 122.1(11) . . ?
N10 N11 C27 118.0(14) . . ?
C27 N12 C28 128.8(16) . . ?
C34 N13 C30 122.0(17) . . ?
N15 N14 C34 118.0(14) . . ?
C35 N15 N14 120.5(15) . . ?
C35 N15 Ni2 117.2(12) . . ?
N14 N15 Ni2 122.3(12) . . ?
C36 N16 C40 120.7(16) . . ?
C36 N16 Ni2 112.0(12) . . ?
C40 N16 Ni2 127.3(12) . . ?
C41 N17 C45 119.3(15) . . ?
C41 N17 Ni3 128.5(12) . . ?
C45 N17 Ni3 111.9(11) . . ?
C46 N18 N19 122.0(13) . . ?
C46 N18 Ni3 116.3(11) . . ?
N19 N18 Ni3 121.7(9) . . ?
C47 N19 N18 116.9(13) . . ?
C47 N20 C48 128.0(13) . . ?
C54 N21 C52 126.8(13) . . ?
N23 N22 C54 121.4(12) . . ?
C55 N23 N22 121.6(13) . . ?
C55 N23 Ni4 118.0(11) . . ?
N22 N23 Ni4 120.4(9) . . ?
C56 N24 C60 118.8(14) . . ?
C56 N24 Ni4 113.1(10) . . ?
C60 N24 Ni4 128.1(11) . . ?
C65 N25 C61 119.0(15) . . ?
C65 N25 Ni3 112.5(11) . . ?
C61 N25 Ni3 127.5(12) . . ?
C66 N26 N27 120.6(15) . . ?
C66 N26 Ni3 117.8(13) . . ?
N27 N26 Ni3 120.9(11) . . ?
N26 N27 C67 118.8(14) . . ?
C67 N28 C68 126.2(17) . . ?
C74 N29 C72 130.6(17) . . ?
N31 N30 C75 122.2(17) . . ?
N31 N30 Ni4 117.8(14) . . ?
C75 N30 Ni4 120.1(13) . . ?
N30 N31 C76 120.0(18) . . ?
C80 N32 C76 116.9(16) . . ?
C80 N32 Ni4 130.4(13) . . ?
C76 N32 Ni4 112.7(12) . . ?
N100 C101 C100 175(3) . . ?
N110 C111 C110 169(5) . . ?
N120 C121 C120 175(3) . . ?
N180 C181 C180 166(5) . . ?
F12 B1 F14 116(5) . . ?
F12 B1 F11 107(5) . . ?
F14 B1 F11 106(5) . . ?
F12 B1 F13 120(6) . . ?
F14 B1 F13 106(5) . . ?
F11 B1 F13 100(4) . . ?
F21 B2 F22 116.9(16) . . ?
F21 B2 F23 109.8(16) . . ?
F22 B2 F23 109.6(15) . . ?
F21 B2 F24 107.1(15) . . ?
F22 B2 F24 106.2(15) . . ?
F23 B2 F24 106.7(16) . . ?
F31 B3 F33 113.4(17) . . ?
F31 B3 F32 108.9(15) . . ?
F33 B3 F32 107.7(15) . . ?
F31 B3 F34 106.4(15) . . ?
F33 B3 F34 109.1(16) . . ?
F32 B3 F34 111.4(16) . . ?
C150 C151 N150 176(7) . . ?
F54 B5 F53 111.3(18) . . ?
F54 B5 F52 107.6(18) . . ?
F53 B5 F52 110.1(18) . . ?
F61 B6 F62 110.7(15) . . ?
F61 B6 F64 110.8(15) . . ?
F62 B6 F64 111.3(15) . . ?
F61 B6 F63 107.4(15) . . ?
F62 B6 F63 109.4(15) . . ?
F64 B6 F63 107.2(14) . . ?
F72 B7 F72 124(8) . 2 ?
F72 B7 F71 119(3) . 2 ?
F72 B7 F71 97(2) 2 2 ?
F72 B7 F71 97(2) . . ?
F72 B7 F71 119(3) 2 . ?
F71 B7 F71 99(8) 2 . ?
F83 B8 F84 107.3(17) . . ?
F83 B8 F82 109.9(18) . . ?
F84 B8 F82 109.7(18) . . ?
F83 B8 F81 111.7(18) . . ?
F84 B8 F81 111.2(18) . . ?
F82 B8 F81 107.0(17) . . ?
F93 B9 F92 110.6(17) . . ?
F93 B9 F91 111.0(16) . . ?
F92 B9 F91 110.9(16) . . ?
F93 B9 F94 108.7(17) . . ?
F92 B9 F94 106.6(16) . . ?
F91 B9 F94 108.9(16) . . ?
N4WB C4WA C160 161(6) . . ?
N161 C3AA C160 177(8) . . ?
N131 C5AA C1B 177(5) . . ?
N141 C6AA C140 156(5) . . ?
F41 B4 F42 108.5(17) . . ?
F41 B4 F43 112.0(17) . . ?
F42 B4 F43 109.5(17) . . ?
F41 B4 F44 108.8(17) . . ?
F42 B4 F44 109.0(17) . . ?
F43 B4 F44 109.0(17) . . ?
N1A C1A C1C 148(9) . . ?
N1BB C1DB C1EB 169.5 . . ?
N1C C1F C1G 179.94(11) . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Ni_SPT
_database_code_depnum_ccdc_archive 'CCDC 1474347'
_audit_update_record             
;
2017-02-13 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H149 N40 Ni4 O24 S12.50'
_chemical_formula_weight         3267.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   31.3107(19)
_cell_length_b                   31.3107(19)
_cell_length_c                   145.863(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     123840(21)
_cell_formula_units_Z            18
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    34271
_cell_measurement_theta_min      2.1955
_cell_measurement_theta_max      27.492

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.789
_exptl_crystal_F_000             30618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            180269
_diffrn_reflns_av_unetI/netI     0.4553
_diffrn_reflns_av_R_equivalents  0.1829
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -172
_diffrn_reflns_limit_l_max       170
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             24237
_reflns_number_gt                5210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0840P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24237
_refine_ls_number_parameters     857
_refine_ls_number_restraints     788
_refine_ls_R_factor_all          0.2916
_refine_ls_R_factor_gt           0.1110
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2549
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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 0.50551(5) 0.30729(5) 0.62630(2) 0.0555(4) Uani 1 1 d . U . . .
Ni2 Ni 0.35649(5) 0.41924(5) 0.53776(2) 0.0727(5) Uani 1 1 d . U . . .
S1 S 0.48673(9) 0.25039(10) 0.61399(2) 0.0680(9) Uani 1 1 d . U . . .
S2 S 0.23033(13) 0.17608(15) 0.58356(3) 0.1026(12) Uani 1 1 d . U . . .
S3 S 0.33481(10) 0.36210(10) 0.55018(2) 0.0701(9) Uani 1 1 d . U . . .
S4 S 0.32236(10) 0.35560(10) 0.52651(2) 0.0763(9) Uani 1 1 d . U . . .
S5 S 0.52984(12) 0.32468(12) 0.49427(2) 0.0684(9) Uani 1 1 d . U . . .
S6 S 0.57974(9) 0.13825(9) 0.52898(2) 0.0510(7) Uani 1 1 d . U . . .
N1 N 0.5010(3) 0.3599(3) 0.63459(5) 0.052(2) Uani 1 1 d . U . . .
N2 N 0.4438(2) 0.3044(3) 0.62166(5) 0.0421(19) Uani 1 1 d . U . . .
N3 N 0.4151(3) 0.2750(3) 0.61512(5) 0.060(2) Uani 1 1 d . U . . .
N4 N 0.4072(3) 0.2163(3) 0.60410(5) 0.086(3) Uani 1 1 d . U . . .
H4 H 0.4194 0.1979 0.6022 0.103 Uiso 1 1 calc R U . . .
N5 N 0.2626(3) 0.3470(3) 0.56166(6) 0.098(3) Uani 1 1 d . U . . .
H5 H 0.2454 0.3598 0.5639 0.117 Uiso 1 1 calc R U . . .
N6 N 0.2737(3) 0.3993(3) 0.55025(6) 0.085(3) Uani 1 1 d . U . . .
H6 H 0.2489 0.4019 0.5524 0.102 Uiso 0.5 1 calc R U P . .
N7 N 0.3001(3) 0.4233(3) 0.54295(6) 0.078(3) Uani 1 1 d . U . . .
N8 N 0.3541(3) 0.4696(3) 0.52903(6) 0.079(3) Uani 1 1 d . U . . .
N9 N 0.4100(3) 0.4780(3) 0.54585(5) 0.067(2) Uani 1 1 d . U . . .
N10 N 0.4174(3) 0.4255(3) 0.53222(5) 0.053(2) Uani 1 1 d . U . . .
N11 N 0.4223(3) 0.4025(3) 0.52512(5) 0.055(2) Uani 1 1 d . U . . .
N12 N 0.3783(3) 0.3411(3) 0.51462(5) 0.069(2) Uani 1 1 d . U . . .
H12 H 0.3485 0.3210 0.5125 0.082 Uiso 1 1 calc R U . . .
N13 N 0.5608(2) 0.1895(3) 0.51758(4) 0.046(2) Uani 1 1 d . U . . .
H13 H 0.5400 0.1592 0.5158 0.055 Uiso 1 1 calc R U . . .
N14 N 0.6231(3) 0.2368(3) 0.52772(4) 0.0417(19) Uani 1 1 d . U . . .
N15 N 0.6488(3) 0.2335(3) 0.53490(5) 0.051(2) Uani 1 1 d . U . . .
O1 O 0.1932(3) 0.1685(3) 0.58970(6) 0.118(3) Uani 1 1 d . U . . .
O2 O 0.2205(3) 0.1368(3) 0.57714(6) 0.130(3) Uani 1 1 d . U . . .
O3 O 0.5076(3) 0.2979(3) 0.48572(4) 0.091(2) Uani 1 1 d . U . . .
O4 O 0.5745(2) 0.3712(2) 0.49380(4) 0.0679(19) Uani 1 1 d . U . . .
N16 N 0.6993(3) 0.2257(3) 0.54785(5) 0.060(2) Uani 1 1 d . U . . .
C1 C 0.5294(3) 0.3870(3) 0.64101(6) 0.059(3) Uani 1 1 d . U . . .
H1 H 0.5571 0.3834 0.6424 0.071 Uiso 1 1 calc R U . . .
C2 C 0.5241(4) 0.4219(4) 0.64636(7) 0.068(3) Uani 1 1 d . U . . .
H2 H 0.5462 0.4407 0.6511 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4834(4) 0.4259(4) 0.64394(7) 0.070(3) Uani 1 1 d . U . . .
H3 H 0.4770 0.4489 0.6470 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4537(4) 0.3972(4) 0.63738(6) 0.060(3) Uani 1 1 d . U . . .
H4A H 0.4259 0.4003 0.6358 0.072 Uiso 1 1 calc R U . . .
C5 C 0.4611(4) 0.3633(4) 0.63281(6) 0.051(2) Uani 1 1 d . U . . .
C6 C 0.4303(3) 0.3320(3) 0.62554(6) 0.041(2) Uani 1 1 d . U . . .
H6A H 0.4011 0.3320 0.6237 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4328(4) 0.2488(4) 0.61125(6) 0.054(3) Uani 1 1 d . U . . .
C8 C 0.3654(4) 0.2092(4) 0.59960(7) 0.062(3) Uani 1 1 d . U . . .
C9 C 0.3412(4) 0.2340(4) 0.60130(6) 0.072(3) Uani 1 1 d . U . . .
H9 H 0.3528 0.2589 0.6059 0.086 Uiso 1 1 calc R U . . .
C10 C 0.2989(4) 0.2229(4) 0.59624(7) 0.082(3) Uani 1 1 d . U . . .
H10 H 0.2803 0.2384 0.5977 0.098 Uiso 1 1 calc R U . . .
C11 C 0.2850(4) 0.1912(4) 0.58952(7) 0.068(3) Uani 1 1 d . U . . .
C12 C 0.3074(5) 0.1680(5) 0.58767(8) 0.113(5) Uani 1 1 d . U . . .
H12A H 0.2972 0.1468 0.5825 0.136 Uiso 1 1 calc R U . . .
C13 C 0.3489(4) 0.1727(5) 0.59327(7) 0.109(4) Uani 1 1 d . U . . .
H13A H 0.3628 0.1521 0.5925 0.131 Uiso 1 1 calc R U . . .
C14 C 0.2400(4) 0.2285(4) 0.57734(8) 0.093(3) Uani 1 1 d D U . . .
C15 C 0.2205(6) 0.2582(6) 0.57893(10) 0.175(7) Uani 1 1 d D U . . .
H15 H 0.1981 0.2495 0.5839 0.210 Uiso 1 1 calc R U . . .
C16 C 0.2299(5) 0.2976(5) 0.57420(9) 0.165(7) Uani 1 1 d . U . . .
H16 H 0.2179 0.3188 0.5759 0.198 Uiso 1 1 calc R U . . .
C17 C 0.2574(4) 0.3055(5) 0.56684(9) 0.092(4) Uani 1 1 d . U . . .
C18 C 0.2765(6) 0.2814(6) 0.56439(11) 0.191(8) Uani 1 1 d . U . . .
H18 H 0.2969 0.2907 0.5591 0.229 Uiso 1 1 calc R U . . .
C19 C 0.2684(6) 0.2419(7) 0.56928(11) 0.209(9) Uani 1 1 d D U . . .
H19 H 0.2821 0.2225 0.5673 0.251 Uiso 1 1 calc R U . . .
C20 C 0.2894(4) 0.3709(4) 0.55383(7) 0.084(3) Uani 1 1 d . U . . .
C21 C 0.2877(4) 0.4524(4) 0.53940(7) 0.090(4) Uani 1 1 d . U . . .
H21 H 0.2613 0.4562 0.5416 0.108 Uiso 1 1 calc R U . . .
C22 C 0.3178(4) 0.4793(4) 0.53159(7) 0.074(3) Uani 1 1 d . U . . .
C23 C 0.3100(4) 0.5134(4) 0.52621(7) 0.090(3) Uani 1 1 d . U . . .
H23 H 0.2845 0.5201 0.5278 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3391(4) 0.5359(4) 0.51885(7) 0.090(4) Uani 1 1 d . U . . .
H24 H 0.3340 0.5579 0.5152 0.108 Uiso 1 1 calc R U . . .
C25 C 0.3796(4) 0.5251(4) 0.51671(7) 0.086(4) Uani 1 1 d . U . . .
H25 H 0.4026 0.5427 0.5120 0.103 Uiso 1 1 calc R U . . .
C26 C 0.3831(4) 0.4911(4) 0.52140(7) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.4060 0.4813 0.5195 0.098 Uiso 1 1 calc R U . . .
C27 C 0.4020(4) 0.5024(4) 0.55231(7) 0.085(3) Uani 1 1 d . U . . .
H27 H 0.3693 0.4943 0.5538 0.102 Uiso 1 1 calc R U . . .
C28 C 0.4418(5) 0.5399(4) 0.55683(8) 0.093(4) Uani 1 1 d . U . . .
H28 H 0.4355 0.5564 0.5616 0.111 Uiso 1 1 calc R U . . .
C29 C 0.4899(5) 0.5547(5) 0.55478(8) 0.111(4) Uani 1 1 d . U . . .
H29 H 0.5170 0.5813 0.5578 0.133 Uiso 1 1 calc R U . . .
C30 C 0.4957(4) 0.5264(4) 0.54762(7) 0.088(4) Uani 1 1 d . U . . .
H30 H 0.5278 0.5343 0.5457 0.105 Uiso 1 1 calc R U . . .
C31 C 0.4553(4) 0.4885(4) 0.54363(7) 0.069(3) Uani 1 1 d . U . . .
C32 C 0.4581(4) 0.4589(3) 0.53611(6) 0.061(3) Uani 1 1 d . U . . .
H32 H 0.4891 0.4640 0.5341 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3798(4) 0.3693(4) 0.52207(6) 0.051(2) Uani 1 1 d . U . . .
C34 C 0.4162(4) 0.3393(4) 0.50997(7) 0.059(3) Uani 1 1 d . U . . .
C35 C 0.4648(3) 0.3679(3) 0.51195(6) 0.055(3) Uani 1 1 d . U . . .
H35 H 0.4748 0.3907 0.5169 0.067 Uiso 1 1 calc R U . . .
C36 C 0.4990(4) 0.3642(3) 0.50700(6) 0.048(2) Uani 1 1 d . U . . .
H36 H 0.5331 0.3841 0.5084 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4843(4) 0.3318(4) 0.49995(6) 0.055(2) Uani 1 1 d . U . . .
C38 C 0.4355(4) 0.3021(4) 0.49753(7) 0.067(3) Uani 1 1 d . U . . .
H38 H 0.4257 0.2790 0.4926 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4015(4) 0.3081(4) 0.50272(7) 0.070(3) Uani 1 1 d . U . . .
H39 H 0.3675 0.2900 0.5012 0.084 Uiso 1 1 calc R U . . .
C40 C 0.5401(4) 0.2855(4) 0.50136(6) 0.051(2) Uani 1 1 d . U . . .
C41 C 0.5764(3) 0.3055(3) 0.50780(5) 0.042(2) Uani 1 1 d . U . . .
H41 H 0.5958 0.3402 0.5085 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5844(3) 0.2737(3) 0.51327(5) 0.045(2) Uani 1 1 d . U . . .
H42 H 0.6102 0.2876 0.5177 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5577(3) 0.2245(3) 0.51267(6) 0.041(2) Uani 1 1 d . U . . .
C44 C 0.5193(3) 0.2056(4) 0.50603(6) 0.064(3) Uani 1 1 d . U . . .
H44 H 0.4987 0.1709 0.5054 0.076 Uiso 1 1 calc R U . . .
C45 C 0.5112(4) 0.2375(4) 0.50033(6) 0.060(3) Uani 1 1 d . U . . .
H45 H 0.4856 0.2246 0.4959 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5892(3) 0.1918(3) 0.52456(6) 0.040(2) Uani 1 1 d . U . . .
C47 C 0.6869(3) 0.2749(3) 0.53796(6) 0.051(3) Uani 1 1 d . U . . .
H47 H 0.6959 0.3060 0.5353 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7133(4) 0.2704(4) 0.54531(6) 0.054(3) Uani 1 1 d . U . . .
C49 C 0.7514(4) 0.3096(4) 0.54902(7) 0.086(3) Uani 1 1 d . U . . .
H49 H 0.7605 0.3417 0.5469 0.104 Uiso 1 1 calc R U . . .
C50 C 0.7791(5) 0.3032(5) 0.55634(9) 0.125(5) Uani 1 1 d . U . . .
H50 H 0.8074 0.3306 0.5589 0.150 Uiso 1 1 calc R U . . .
C51 C 0.7632(5) 0.2569(4) 0.55931(8) 0.116(5) Uani 1 1 d . U . . .
H51 H 0.7783 0.2506 0.5644 0.139 Uiso 1 1 calc R U . . .
C52 C 0.7235(4) 0.2185(4) 0.55466(7) 0.082(3) Uani 1 1 d . U . . .
H52 H 0.7132 0.1855 0.5564 0.099 Uiso 1 1 calc R U . . .
S7 S 0.6667 0.3333 0.47868(19) 0.371(10) Uiso 0.75 3 d DS U P . .
O8 O 0.6231(6) 0.3320(6) 0.47446(10) 0.245(8) Uiso 0.75 1 d D U P . .
O9 O 0.6667 0.3333 0.48878(15) 0.136(7) Uiso 0.75 3 d S U P . .
O102 O 0.5956(3) 0.4973(2) 0.50907(5) 0.092(2) Uiso 1 1 d . . . . .
N102 N 0.5495(4) 0.5341(4) 0.50861(8) 0.133(4) Uiso 1 1 d . . . . .
C104 C 0.5614(4) 0.5026(4) 0.51200(8) 0.100(4) Uiso 1 1 d . . . . .
H104 H 0.5426 0.4827 0.5170 0.120 Uiso 1 1 calc R U . . .
C105 C 0.5161(5) 0.5458(5) 0.51335(10) 0.185(7) Uiso 1 1 d . . . . .
H10A H 0.5118 0.5699 0.5098 0.278 Uiso 1 1 calc R U . . .
H10B H 0.4841 0.5157 0.5141 0.278 Uiso 1 1 calc R U . . .
H10C H 0.5297 0.5597 0.5194 0.278 Uiso 1 1 calc R U . . .
C106 C 0.5783(5) 0.5635(5) 0.50026(10) 0.160(6) Uiso 1 1 d . . . . .
H10D H 0.5663 0.5856 0.4984 0.240 Uiso 1 1 calc R U . . .
H10E H 0.6134 0.5830 0.5018 0.240 Uiso 1 1 calc R U . . .
H10F H 0.5738 0.5408 0.4952 0.240 Uiso 1 1 calc R U . . .
C101 C 0.1908(8) 0.3545(7) 0.49962(14) 0.247(9) Uiso 1 1 d . . . . .
H101 H 0.1563 0.3397 0.5007 0.296 Uiso 1 1 calc R U . . .
N101 N 0.2399(6) 0.3839(5) 0.50633(10) 0.194(6) Uiso 1 1 d . . . . .
O101 O 0.2205(5) 0.3600(5) 0.49158(10) 0.256(6) Uiso 1 1 d . . . . .
C102 C 0.2910(5) 0.3962(5) 0.50312(10) 0.173(6) Uiso 1 1 d . . . . .
H10G H 0.2903 0.3902 0.4965 0.259 Uiso 1 1 calc R U . . .
H10H H 0.3146 0.4309 0.5044 0.259 Uiso 1 1 calc R U . . .
H10I H 0.3011 0.3753 0.5064 0.259 Uiso 1 1 calc R U . . .
C103 C 0.2203(6) 0.3870(6) 0.51651(11) 0.194(7) Uiso 1 1 d . . . . .
H10J H 0.1852 0.3764 0.5162 0.291 Uiso 1 1 calc R U . . .
H10K H 0.2253 0.3654 0.5207 0.291 Uiso 1 1 calc R U . . .
H10L H 0.2388 0.4210 0.5187 0.291 Uiso 1 1 calc R U . . .
O103 O 0.5874(4) 0.5593(4) 0.53177(7) 0.172(4) Uiso 1 1 d . . . . .
N103 N 0.6594(6) 0.5474(6) 0.53268(11) 0.197(6) Uiso 1 1 d . . . . .
C107 C 0.6141(7) 0.5400(6) 0.53587(12) 0.187(7) Uiso 1 1 d . . . . .
H107 H 0.6006 0.5203 0.5412 0.224 Uiso 1 1 calc R U . . .
C108 C 0.6867(7) 0.5276(7) 0.53570(12) 0.241(9) Uiso 1 1 d . . . . .
H10M H 0.7168 0.5404 0.5320 0.362 Uiso 1 1 calc R U . . .
H10N H 0.6955 0.5366 0.5421 0.362 Uiso 1 1 calc R U . . .
H10O H 0.6675 0.4917 0.5351 0.362 Uiso 1 1 calc R U . . .
C109 C 0.6823(7) 0.5812(7) 0.52466(14) 0.262(10) Uiso 1 1 d . . . . .
H10P H 0.7137 0.5832 0.5231 0.393 Uiso 1 1 calc R U . . .
H10Q H 0.6600 0.5684 0.5194 0.393 Uiso 1 1 calc R U . . .
H10R H 0.6881 0.6142 0.5262 0.393 Uiso 1 1 calc R U . . .
C110 C 0.3914(8) 0.2948(7) 0.57360(16) 0.110(8) Uiso 0.5 1 d D . P . .
H110 H 0.3845 0.3129 0.5780 0.132 Uiso 0.5 1 calc R U P . .
C111 C 0.3944(10) 0.2237(8) 0.57088(18) 0.169(13) Uiso 0.5 1 d D . P . .
H11A H 0.3924 0.2269 0.5642 0.254 Uiso 0.5 1 calc R U P . .
H11B H 0.3612 0.2034 0.5734 0.254 Uiso 0.5 1 calc R U P . .
H11C H 0.4142 0.2082 0.5722 0.254 Uiso 0.5 1 calc R U P . .
C112 C 0.4523(13) 0.2833(14) 0.5796(3) 0.37(3) Uiso 0.5 1 d D . P . .
H11D H 0.4604 0.3165 0.5815 0.552 Uiso 0.5 1 calc R U P . .
H11E H 0.4457 0.2623 0.5850 0.552 Uiso 0.5 1 calc R U P . .
H11F H 0.4801 0.2851 0.5762 0.552 Uiso 0.5 1 calc R U P . .
N104 N 0.4138(7) 0.2648(7) 0.57441(13) 0.108(7) Uiso 0.5 1 d D . P . .
O104 O 0.3826(10) 0.2882(10) 0.56357(17) 0.264(12) Uiso 0.5 1 d D . P . .
N105 N 0.3258(11) 0.5612(12) 0.5590(2) 0.175(10) Uiso 0.5 1 d . . P . .
C113 C 0.3652(13) 0.5974(12) 0.5652(2) 0.153(12) Uiso 0.5 1 d . . P . .
H113 H 0.3489 0.5958 0.5708 0.184 Uiso 0.5 1 calc R U P . .
C114 C 0.2854(10) 0.5210(10) 0.56101(18) 0.137(11) Uiso 0.5 1 d . . P . .
H11G H 0.2846 0.5143 0.5676 0.206 Uiso 0.5 1 calc R U P . .
H11H H 0.2570 0.5248 0.5594 0.206 Uiso 0.5 1 calc R U P . .
H11I H 0.2839 0.4935 0.5575 0.206 Uiso 0.5 1 calc R U P . .
C115 C 0.3444(11) 0.5860(11) 0.5512(2) 0.178(13) Uiso 0.5 1 d . . P . .
H11J H 0.3764 0.6154 0.5524 0.266 Uiso 0.5 1 calc R U P . .
H11K H 0.3486 0.5648 0.5468 0.266 Uiso 0.5 1 calc R U P . .
H11L H 0.3217 0.5960 0.5487 0.266 Uiso 0.5 1 calc R U P . .
O105 O 0.4130(9) 0.6314(8) 0.56667(14) 0.179(8) Uiso 0.5 1 d . . P . .
O1W O 0.1996(4) 0.3831(4) 0.56968(7) 0.213(5) Uani 1 1 d . . . . .
O2W O 0.2794(4) 0.2731(4) 0.50672(7) 0.207(5) Uani 1 1 d . . . . .
O3W O 0.6253(4) 0.5233(4) 0.56863(9) 0.234(6) 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
Ni1 N15 1.974(7) 16_545 ?
Ni1 N2 2.005(7) . ?
Ni1 N16 2.072(8) 16_545 ?
Ni1 N1 2.104(8) . ?
Ni1 S6 2.344(3) 16_545 ?
Ni1 S1 2.387(3) . ?
Ni2 N7 1.982(9) . ?
Ni2 N10 1.990(8) . ?
Ni2 N8 2.057(8) . ?
Ni2 N9 2.122(9) . ?
Ni2 S4 2.383(3) . ?
Ni2 S3 2.394(3) . ?
S1 C7 1.711(10) . ?
S2 O1 1.390(8) . ?
S2 O2 1.452(9) . ?
S2 C14 1.765(12) . ?
S2 C11 1.760(11) . ?
S3 C20 1.667(12) . ?
S4 C33 1.750(10) . ?
S5 O4 1.430(6) . ?
S5 O3 1.470(6) . ?
S5 C40 1.753(9) . ?
S5 C37 1.757(10) . ?
S6 C46 1.679(9) . ?
S6 Ni1 2.343(3) 16_545 ?
N1 C1 1.278(10) . ?
N1 C5 1.332(10) . ?
N2 C6 1.271(9) . ?
N2 N3 1.319(9) . ?
N3 C7 1.323(10) . ?
N4 C8 1.380(11) . ?
N4 C7 1.396(11) . ?
N5 C20 1.392(12) . ?
N5 C17 1.442(13) . ?
N6 C20 1.317(11) . ?
N6 N7 1.327(10) . ?
N7 C21 1.266(11) . ?
N8 C22 1.368(12) . ?
N8 C26 1.380(11) . ?
N9 C27 1.313(11) . ?
N9 C31 1.326(11) . ?
N10 C32 1.305(10) . ?
N10 N11 1.313(9) . ?
N11 C33 1.291(10) . ?
N12 C33 1.387(10) . ?
N12 C34 1.394(11) . ?
N13 C46 1.330(9) . ?
N13 C43 1.354(10) . ?
N14 C46 1.352(9) . ?
N14 N15 1.355(8) . ?
N15 C47 1.325(10) . ?
N15 Ni1 1.973(7) 16_545 ?
N16 C48 1.294(10) . ?
N16 C52 1.337(11) . ?
N16 Ni1 2.072(8) 16_545 ?
C1 C2 1.418(11) . ?
C2 C3 1.384(11) . ?
C3 C4 1.324(11) . ?
C4 C5 1.368(11) . ?
C5 C6 1.439(11) . ?
C8 C9 1.352(12) . ?
C8 C13 1.354(12) . ?
C9 C10 1.399(12) . ?
C10 C11 1.305(13) . ?
C11 C12 1.267(13) . ?
C12 C13 1.476(14) . ?
C14 C15 1.362(12) . ?
C14 C19 1.404(12) . ?
C15 C16 1.311(15) . ?
C16 C17 1.320(14) . ?
C17 C18 1.227(15) . ?
C18 C19 1.336(16) . ?
C21 C22 1.450(13) . ?
C22 C23 1.441(13) . ?
C23 C24 1.356(13) . ?
C24 C25 1.498(13) . ?
C25 C26 1.316(11) . ?
C27 C28 1.381(13) . ?
C28 C29 1.368(13) . ?
C29 C30 1.438(13) . ?
C30 C31 1.359(13) . ?
C31 C32 1.466(12) . ?
C34 C35 1.356(11) . ?
C34 C39 1.355(12) . ?
C35 C36 1.344(10) . ?
C36 C37 1.353(11) . ?
C37 C38 1.381(11) . ?
C38 C39 1.392(11) . ?
C40 C45 1.319(11) . ?
C40 C41 1.363(10) . ?
C41 C42 1.393(10) . ?
C42 C43 1.336(10) . ?
C43 C44 1.423(11) . ?
C44 C45 1.416(11) . ?
C47 C48 1.402(11) . ?
C48 C49 1.325(12) . ?
C49 C50 1.452(13) . ?
C50 C51 1.349(13) . ?
C51 C52 1.399(13) . ?
S7 O8 1.478(5) 3_665 ?
S7 O8 1.478(5) . ?
S7 O8 1.478(5) 2_655 ?
S7 O9 1.47(3) . ?
O102 C104 1.239(11) . ?
N102 C104 1.312(13) . ?
N102 C105 1.447(15) . ?
N102 C106 1.520(14) . ?
C101 O101 1.45(2) . ?
C101 N101 1.66(2) . ?
N101 C102 1.522(16) . ?
N101 C103 1.627(17) . ?
O103 C107 1.388(16) . ?
N103 C107 1.396(18) . ?
N103 C108 1.356(18) . ?
N103 C109 1.498(19) . ?
C110 N104 1.43(2) . ?
C110 O104 1.48(3) . ?
C111 N104 1.23(2) . ?
C112 N104 1.29(3) . ?
N105 C114 1.30(3) . ?
N105 C115 1.34(3) . ?
N105 C113 1.49(3) . ?
C113 O105 1.35(3) . ?

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
N15 Ni1 N2 174.0(3) 16_545 . ?
N15 Ni1 N16 78.1(3) 16_545 16_545 ?
N2 Ni1 N16 101.3(3) . 16_545 ?
N15 Ni1 N1 96.2(3) 16_545 . ?
N2 Ni1 N1 77.8(3) . . ?
N16 Ni1 N1 87.2(3) 16_545 . ?
N15 Ni1 S6 80.5(2) 16_545 16_545 ?
N2 Ni1 S6 99.68(19) . 16_545 ?
N16 Ni1 S6 158.5(2) 16_545 16_545 ?
N1 Ni1 S6 92.8(2) . 16_545 ?
N15 Ni1 S1 105.2(2) 16_545 . ?
N2 Ni1 S1 80.8(2) . . ?
N16 Ni1 S1 93.1(2) 16_545 . ?
N1 Ni1 S1 158.2(2) . . ?
S6 Ni1 S1 94.78(10) 16_545 . ?
N7 Ni2 N10 171.7(4) . . ?
N7 Ni2 N8 79.2(4) . . ?
N10 Ni2 N8 94.2(3) . . ?
N7 Ni2 N9 94.3(4) . . ?
N10 Ni2 N9 80.7(4) . . ?
N8 Ni2 N9 89.7(3) . . ?
N7 Ni2 S4 106.0(3) . . ?
N10 Ni2 S4 79.0(3) . . ?
N8 Ni2 S4 92.4(3) . . ?
N9 Ni2 S4 159.7(3) . . ?
N7 Ni2 S3 80.2(3) . . ?
N10 Ni2 S3 106.3(2) . . ?
N8 Ni2 S3 159.4(3) . . ?
N9 Ni2 S3 91.9(2) . . ?
S4 Ni2 S3 93.18(11) . . ?
C7 S1 Ni1 94.0(4) . . ?
O1 S2 O2 117.8(6) . . ?
O1 S2 C14 103.2(6) . . ?
O2 S2 C14 108.8(6) . . ?
O1 S2 C11 110.2(5) . . ?
O2 S2 C11 108.2(6) . . ?
C14 S2 C11 108.2(5) . . ?
C20 S3 Ni2 93.7(4) . . ?
C33 S4 Ni2 94.2(4) . . ?
O4 S5 O3 118.9(4) . . ?
O4 S5 C40 108.2(5) . . ?
O3 S5 C40 107.6(4) . . ?
O4 S5 C37 109.6(5) . . ?
O3 S5 C37 106.8(5) . . ?
C40 S5 C37 104.7(4) . . ?
C46 S6 Ni1 97.0(3) . 16_545 ?
C1 N1 C5 117.2(9) . . ?
C1 N1 Ni1 130.2(7) . . ?
C5 N1 Ni1 112.6(7) . . ?
C6 N2 N3 117.1(8) . . ?
C6 N2 Ni1 117.5(6) . . ?
N3 N2 Ni1 125.4(6) . . ?
N2 N3 C7 113.1(8) . . ?
C8 N4 C7 128.8(10) . . ?
C20 N5 C17 133.0(10) . . ?
C20 N6 N7 111.4(10) . . ?
C21 N7 N6 114.1(10) . . ?
C21 N7 Ni2 119.6(8) . . ?
N6 N7 Ni2 126.3(7) . . ?
C22 N8 C26 122.0(10) . . ?
C22 N8 Ni2 110.7(7) . . ?
C26 N8 Ni2 127.3(8) . . ?
C27 N9 C31 121.5(11) . . ?
C27 N9 Ni2 127.2(8) . . ?
C31 N9 Ni2 111.2(8) . . ?
C32 N10 N11 116.7(9) . . ?
C32 N10 Ni2 113.9(7) . . ?
N11 N10 Ni2 129.4(7) . . ?
C33 N11 N10 111.0(9) . . ?
C33 N12 C34 130.5(9) . . ?
C46 N13 C43 132.7(8) . . ?
C46 N14 N15 111.7(7) . . ?
C47 N15 N14 117.7(8) . . ?
C47 N15 Ni1 115.5(6) . 16_545 ?
N14 N15 Ni1 126.4(6) . 16_545 ?
C48 N16 C52 118.8(10) . . ?
C48 N16 Ni1 114.1(7) . 16_545 ?
C52 N16 Ni1 127.1(7) . 16_545 ?
N1 C1 C2 127.2(10) . . ?
C3 C2 C1 113.3(10) . . ?
C4 C3 C2 119.4(11) . . ?
C3 C4 C5 122.9(10) . . ?
N1 C5 C4 119.8(10) . . ?
N1 C5 C6 115.3(9) . . ?
C4 C5 C6 124.8(10) . . ?
N2 C6 C5 116.8(9) . . ?
N3 C7 N4 120.3(9) . . ?
N3 C7 S1 126.5(8) . . ?
N4 C7 S1 113.3(8) . . ?
C9 C8 C13 121.5(12) . . ?
C9 C8 N4 125.4(11) . . ?
C13 C8 N4 113.1(11) . . ?
C8 C9 C10 119.4(11) . . ?
C11 C10 C9 120.2(12) . . ?
C12 C11 C10 121.6(13) . . ?
C12 C11 S2 119.0(11) . . ?
C10 C11 S2 119.1(11) . . ?
C11 C12 C13 122.5(12) . . ?
C8 C13 C12 114.1(12) . . ?
C15 C14 C19 111.7(13) . . ?
C15 C14 S2 128.3(11) . . ?
C19 C14 S2 119.8(11) . . ?
C16 C15 C14 125.8(14) . . ?
C15 C16 C17 115.0(14) . . ?
C18 C17 C16 126.5(15) . . ?
C18 C17 N5 122.1(13) . . ?
C16 C17 N5 111.4(13) . . ?
C17 C18 C19 119.0(15) . . ?
C18 C19 C14 121.6(14) . . ?
N6 C20 N5 111.2(11) . . ?
N6 C20 S3 128.4(9) . . ?
N5 C20 S3 120.4(9) . . ?
N7 C21 C22 113.3(11) . . ?
N8 C22 C23 118.9(11) . . ?
N8 C22 C21 117.2(10) . . ?
C23 C22 C21 123.8(12) . . ?
C24 C23 C22 119.8(12) . . ?
C23 C24 C25 118.2(11) . . ?
C26 C25 C24 119.9(11) . . ?
C25 C26 N8 120.8(11) . . ?
N9 C27 C28 118.9(12) . . ?
C29 C28 C27 123.8(13) . . ?
C28 C29 C30 114.0(13) . . ?
C31 C30 C29 119.9(12) . . ?
N9 C31 C30 121.7(11) . . ?
N9 C31 C32 114.8(11) . . ?
C30 C31 C32 123.3(11) . . ?
N10 C32 C31 119.3(10) . . ?
N11 C33 N12 118.4(10) . . ?
N11 C33 S4 126.1(8) . . ?
N12 C33 S4 115.5(8) . . ?
C35 C34 C39 120.5(11) . . ?
C35 C34 N12 124.5(10) . . ?
C39 C34 N12 114.8(10) . . ?
C36 C35 C34 120.5(10) . . ?
C35 C36 C37 119.1(10) . . ?
C36 C37 C38 123.1(10) . . ?
C36 C37 S5 117.4(8) . . ?
C38 C37 S5 119.3(8) . . ?
C37 C38 C39 115.7(10) . . ?
C34 C39 C38 120.9(10) . . ?
C45 C40 C41 122.7(9) . . ?
C45 C40 S5 118.1(8) . . ?
C41 C40 S5 119.2(8) . . ?
C40 C41 C42 118.3(8) . . ?
C43 C42 C41 123.5(9) . . ?
C42 C43 N13 129.9(9) . . ?
C42 C43 C44 115.9(9) . . ?
N13 C43 C44 114.2(8) . . ?
C45 C44 C43 121.1(9) . . ?
C40 C45 C44 118.4(10) . . ?
N13 C46 N14 118.2(8) . . ?
N13 C46 S6 117.4(7) . . ?
N14 C46 S6 124.4(7) . . ?
N15 C47 C48 116.6(9) . . ?
N16 C48 C49 123.1(10) . . ?
N16 C48 C47 115.3(10) . . ?
C49 C48 C47 121.5(11) . . ?
C48 C49 C50 119.8(11) . . ?
C51 C50 C49 117.3(12) . . ?
C50 C51 C52 117.4(12) . . ?
N16 C52 C51 123.4(11) . . ?
O8 S7 O8 103.9(16) 3_665 . ?
O8 S7 O8 103.9(16) 3_665 2_655 ?
O8 S7 O8 103.9(16) . 2_655 ?
O8 S7 O9 114.6(14) 3_665 . ?
O8 S7 O9 114.6(14) . . ?
O8 S7 O9 114.6(14) 2_655 . ?
C104 N102 C105 121.5(13) . . ?
C104 N102 C106 116.9(13) . . ?
C105 N102 C106 121.0(13) . . ?
O102 C104 N102 123.9(13) . . ?
O101 C101 N101 92.9(15) . . ?
C102 N101 C103 130.2(14) . . ?
C102 N101 C101 121.7(15) . . ?
C103 N101 C101 107.4(14) . . ?
C107 N103 C108 129(2) . . ?
C107 N103 C109 117.8(18) . . ?
C108 N103 C109 112.8(17) . . ?
N103 C107 O103 124.4(18) . . ?
N104 C110 O104 96.1(16) . . ?
C111 N104 C112 125(2) . . ?
C111 N104 C110 120(2) . . ?
C112 N104 C110 114(2) . . ?
C114 N105 C115 133(3) . . ?
C114 N105 C113 130(3) . . ?
C115 N105 C113 97(3) . . ?
O105 C113 N105 150(3) . . ?

_refine_diff_density_max         0.889
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.068 -0.090 0.000 59895 11025 ' '
_platon_squeeze_details          
;
;

