# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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(imdipa)NCS2
_database_code_depnum_ccdc_archive 'CCDC 2000847'
loop_
_audit_author_name
_audit_author_address
'Regis Guillot'
;ICMMO UMR CNRS Universite Paris Saclay FRANCE
France
;
_audit_update_record             
;
2020-06-22 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H27 N8 Ni S), 2(C N S), C H4 O '
_chemical_formula_sum            'C35 H58 N18 Ni2 O S4'
_chemical_formula_weight         992.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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'
S S 0.1250 0.1239 '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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8018(4)
_cell_length_b                   16.4349(4)
_cell_length_c                   19.1348(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.4940(10)
_cell_angle_gamma                90
_cell_volume                     4544.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9271
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.76


_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_T_max  0.8465
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145386
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         32.858
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16791
_reflns_number_gt                14103
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0487P)²+4.9647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         16791
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.05920(10) 0.33384(9) 0.93744(8) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.053903 0.322014 0.984989 0.019 Uiso 1 1 calc R U . . .
C2 C 0.01041(11) 0.29661(9) 0.87737(8) 0.0190(3) Uani 1 1 d . . . . .
H2 H -0.034772 0.255053 0.874962 0.023 Uiso 1 1 calc R U . . .
C3 C 0.10427(11) 0.38820(9) 0.84801(8) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.15005(13) 0.44639(11) 0.80675(8) 0.0259(3) Uani 1 1 d . . . . .
H4A H 0.173809 0.416792 0.769382 0.031 Uiso 1 1 calc R U . . .
H4B H 0.104760 0.487452 0.782962 0.031 Uiso 1 1 calc R U . . .
C5 C 0.24987(13) 0.56473(10) 0.82543(8) 0.0239(3) Uani 1 1 d . . . . .
H5A H 0.193612 0.599007 0.813776 0.029 Uiso 1 1 calc R U . . .
H5B H 0.270283 0.553737 0.780366 0.029 Uiso 1 1 calc R U . . .
C7 C 0.29426(12) 0.64920(10) 0.93983(8) 0.0218(3) Uani 1 1 d . . . . .
H7A H 0.337248 0.694228 0.958293 0.026 Uiso 1 1 calc R U . . .
H7B H 0.232285 0.673400 0.922091 0.026 Uiso 1 1 calc R U . . .
C8 C 0.24527(12) 0.64309(9) 1.05043(8) 0.0209(3) Uani 1 1 d . . . . .
H8A H 0.184137 0.662053 1.023458 0.025 Uiso 1 1 calc R U . . .
H8B H 0.283878 0.691948 1.064992 0.025 Uiso 1 1 calc R U . . .
C9 C 0.23149(12) 0.60027(10) 1.11769(8) 0.0222(3) Uani 1 1 d . . . . .
H9A H 0.215552 0.641647 1.150640 0.027 Uiso 1 1 calc R U . . .
H9B H 0.291027 0.575336 1.141679 0.027 Uiso 1 1 calc R U . . .
C10 C 0.15732(11) 0.53458(9) 1.10621(8) 0.0183(3) Uani 1 1 d . . . . .
H10A H 0.147230 0.516709 1.153338 0.022 Uiso 1 1 calc R U . . .
H10B H 0.098517 0.557968 1.079013 0.022 Uiso 1 1 calc R U . . .
C11 C 0.38477(11) 0.57390(10) 1.03849(8) 0.0205(3) Uani 1 1 d . . . . .
H11A H 0.417236 0.623886 1.057289 0.031 Uiso 1 1 calc R U . . .
H11B H 0.417406 0.547923 1.004993 0.031 Uiso 1 1 calc R U . . .
H11C H 0.382999 0.536604 1.078134 0.031 Uiso 1 1 calc R U . . .
C12 C 0.25606(10) 0.41274(9) 1.11137(7) 0.0166(2) Uani 1 1 d . . . . .
H12A H 0.228548 0.366875 1.133089 0.020 Uiso 1 1 calc R U . . .
H12B H 0.292665 0.446233 1.150435 0.020 Uiso 1 1 calc R U . . .
C13 C 0.31704(9) 0.38102(9) 1.06519(7) 0.0138(2) Uani 1 1 d . . . . .
C14 C 0.43044(11) 0.32008(10) 1.02875(8) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.482776 0.287223 1.027177 0.024 Uiso 1 1 calc R U . . .
C15 C 0.38252(10) 0.36801(9) 0.97523(8) 0.0169(2) Uani 1 1 d . . . . .
H15 H 0.395972 0.374261 0.929184 0.020 Uiso 1 1 calc R U . . .
C16 C 0.03801(10) 0.60762(9) 0.89939(7) 0.0146(2) Uani 1 1 d . . . . .
N1 N 0.11746(9) 0.39134(7) 0.91852(6) 0.0146(2) Uani 1 1 d . . . . .
N2 N 0.22727(10) 0.48701(8) 0.85641(7) 0.0181(2) Uani 1 1 d . . . . .
H112 H 0.282352 0.451285 0.857929 0.022 Uiso 1 1 calc R U . . .
N3 N 0.28918(9) 0.59395(8) 1.00084(7) 0.0169(2) Uani 1 1 d . . . . .
N4 N 0.18165(8) 0.46283(7) 1.06706(6) 0.0138(2) Uani 1 1 d . . . . .
H4 H 0.125376 0.427442 1.058741 0.017 Uiso 1 1 calc R U . . .
N5 N 0.31128(8) 0.40605(8) 0.99865(6) 0.0138(2) Uani 1 1 d . . . . .
N6 N 0.09372(10) 0.56375(8) 0.93103(7) 0.0203(2) Uani 1 1 d . . . . .
N7 N 0.04004(10) 0.33156(8) 0.82094(7) 0.0197(2) Uani 1 1 d . . . . .
H226 H 0.020647 0.319246 0.775403 0.024 Uiso 1 1 calc R U . . .
N8 N 0.38790(9) 0.32878(8) 1.08542(7) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.404052 0.304610 1.127303 0.022 Uiso 1 1 calc R U . . .
S1 S -0.04156(3) 0.66930(2) 0.85525(2) 0.01660(7) Uani 1 1 d . . . . .
Ni1 Ni 0.20498(2) 0.48703(2) 0.96315(2) 0.01203(4) Uani 1 1 d . . . . .
C6 C 0.32551(13) 0.61053(10) 0.87654(8) 0.0238(3) Uani 1 1 d . . . . .
H6A H 0.349760 0.653791 0.849599 0.029 Uiso 1 1 calc R U . . .
H6B H 0.376964 0.572480 0.895078 0.029 Uiso 1 1 calc R U . . .
C17 C 0.07076(10) 0.33803(9) 0.44180(7) 0.0151(2) Uani 1 1 d . . . . .
H17 H 0.074501 0.321655 0.489957 0.018 Uiso 1 1 calc R U . . .
C18 C 0.02152(11) 0.29901(9) 0.38276(8) 0.0179(3) Uani 1 1 d . . . . .
H18 H -0.015127 0.251416 0.381921 0.021 Uiso 1 1 calc R U . . .
C19 C 0.09179(10) 0.40533(9) 0.34991(7) 0.0147(2) Uani 1 1 d . . . . .
C20 C 0.12690(11) 0.46906(9) 0.30726(7) 0.0180(3) Uani 1 1 d . . . . .
H20A H 0.137740 0.445639 0.262114 0.022 Uiso 1 1 calc R U . . .
H20B H 0.081263 0.513703 0.295308 0.022 Uiso 1 1 calc R U . . .
C21 C 0.24705(15) 0.57197(12) 0.31744(9) 0.0299(4) Uani 1 1 d . . . . .
H21A H 0.194491 0.609668 0.301386 0.036 Uiso 1 1 calc R U . . .
H21B H 0.269291 0.554246 0.274656 0.036 Uiso 1 1 calc R U . . .
C22 C 0.32434(14) 0.61665(13) 0.36785(10) 0.0312(4) Uani 1 1 d . . . . .
H22A H 0.351878 0.656813 0.339983 0.037 Uiso 1 1 calc R U . . .
H22B H 0.373231 0.577069 0.388581 0.037 Uiso 1 1 calc R U . . .
C23 C 0.29305(14) 0.66092(11) 0.42891(9) 0.0277(4) Uani 1 1 d . . . . .
H23A H 0.336244 0.706563 0.444831 0.033 Uiso 1 1 calc R U . . .
H23B H 0.231202 0.684697 0.409746 0.033 Uiso 1 1 calc R U . . .
C24 C 0.24574(12) 0.66395(10) 0.54053(9) 0.0247(3) Uani 1 1 d . . . . .
H24A H 0.184436 0.682122 0.513247 0.030 Uiso 1 1 calc R U . . .
H24B H 0.285022 0.712991 0.551825 0.030 Uiso 1 1 calc R U . . .
C25 C 0.23300(12) 0.62703(11) 0.61067(9) 0.0253(3) Uani 1 1 d . . . . .
H25A H 0.216575 0.671244 0.640795 0.030 Uiso 1 1 calc R U . . .
H25B H 0.293103 0.604295 0.636065 0.030 Uiso 1 1 calc R U . . .
C26 C 0.16010(11) 0.56049(11) 0.60441(8) 0.0218(3) Uani 1 1 d . . . . .
H26A H 0.152833 0.545435 0.652990 0.026 Uiso 1 1 calc R U . . .
H26B H 0.100046 0.582117 0.577789 0.026 Uiso 1 1 calc R U . . .
C27 C 0.38314(11) 0.59065(10) 0.53060(9) 0.0219(3) Uani 1 1 d . . . . .
H27A H 0.381612 0.557728 0.573026 0.033 Uiso 1 1 calc R U . . .
H27B H 0.417286 0.641111 0.545237 0.033 Uiso 1 1 calc R U . . .
H27C H 0.413899 0.560011 0.498452 0.033 Uiso 1 1 calc R U . . .
C28 C 0.25929(10) 0.43901(10) 0.61247(7) 0.0171(3) Uani 1 1 d . . . . .
H28A H 0.233485 0.397508 0.640190 0.021 Uiso 1 1 calc R U . . .
H28B H 0.300009 0.475544 0.646602 0.021 Uiso 1 1 calc R U . . .
C29 C 0.31321(9) 0.39884(9) 0.56506(7) 0.0137(2) Uani 1 1 d . . . . .
C30 C 0.41412(11) 0.32303(10) 0.52614(9) 0.0216(3) Uani 1 1 d . . . . .
H30 H 0.460656 0.284049 0.523523 0.026 Uiso 1 1 calc R U . . .
C31 C 0.37118(11) 0.37367(10) 0.47308(8) 0.0188(3) Uani 1 1 d . . . . .
H31 H 0.382825 0.375852 0.426200 0.023 Uiso 1 1 calc R U . . .
C32 C 0.02529(10) 0.61606(9) 0.40061(7) 0.0144(2) Uani 1 1 d . . . . .
C34 C 0.33301(12) 0.27445(11) 0.24916(8) 0.0223(3) Uani 1 1 d . . . . .
C35 C 0.9791(2) 0.0407(2) 0.78033(16) 0.0591(8) Uani 1 1 d . . . . .
H35A H 1.002326 0.000918 0.818094 0.089 Uiso 1 1 calc R U . . .
H35B H 0.929639 0.072934 0.793477 0.089 Uiso 1 1 calc R U . . .
H35C H 1.029710 0.076840 0.774565 0.089 Uiso 1 1 calc R U . . .
N9 N 0.11426(8) 0.40504(8) 0.42057(6) 0.0139(2) Uani 1 1 d . . . . .
N10 N 0.21466(10) 0.50018(8) 0.35159(7) 0.0183(2) Uani 1 1 d . . . . .
H10 H 0.261414 0.456745 0.349808 0.022 Uiso 1 1 calc R U . . .
N11 N 0.28765(10) 0.61040(8) 0.49304(7) 0.0192(2) Uani 1 1 d . . . . .
N12 N 0.18338(9) 0.48640(8) 0.56753(6) 0.0157(2) Uani 1 1 d . . . . .
H12 H 0.127586 0.450736 0.562357 0.019 Uiso 1 1 calc R U . . .
N13 N 0.30806(8) 0.42142(8) 0.49786(6) 0.0142(2) Uani 1 1 d . . . . .
N14 N 0.08899(10) 0.57947(8) 0.43094(7) 0.0202(2) Uani 1 1 d . . . . .
N15 N 0.03575(9) 0.34257(8) 0.32473(7) 0.0175(2) Uani 1 1 d . . . . .
H150 H 0.012463 0.331453 0.279425 0.021 Uiso 1 1 calc R U . . .
N16 N 0.37666(9) 0.33957(8) 0.58432(7) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.391410 0.315812 0.626466 0.021 Uiso 1 1 calc R U . . .
N18 N 0.39023(13) 0.25622(12) 0.22024(9) 0.0356(4) Uani 1 1 d . . . . .
S2 S -0.06542(3) 0.66742(2) 0.35884(2) 0.01710(7) Uani 1 1 d . . . . .
S4 S 0.25463(3) 0.30223(3) 0.29314(2) 0.02827(9) Uani 1 1 d . . . . .
Ni2 Ni 0.20159(2) 0.50370(2) 0.46106(2) 0.01249(4) Uani 1 1 d . . . . .
O1 O 0.94436(17) -0.00025(18) 0.71552(14) 0.0830(9) Uani 1 1 d . . . . .
H100 H 0.986616 -0.028367 0.704541 0.125 Uiso 1 1 calc R U . . .
C33 C 0.13361(13) 0.84974(11) 0.72642(8) 0.0243(3) Uani 1 1 d . . . . .
N17 N 0.10746(15) 0.91136(12) 0.69902(9) 0.0396(4) Uani 1 1 d . . . . .
S3 S 0.16994(3) 0.76321(3) 0.76453(2) 0.02615(9) 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
C1 C2 1.363(2) . ?
C1 N1 1.3795(19) . ?
C2 N7 1.376(2) . ?
C3 N1 1.3217(18) . ?
C3 N7 1.3511(19) . ?
C3 C4 1.493(2) . ?
C4 N2 1.478(2) . ?
C5 N2 1.477(2) . ?
C5 C6 1.518(2) . ?
C7 N3 1.494(2) . ?
C7 C6 1.525(2) . ?
C8 N3 1.497(2) . ?
C8 C9 1.519(2) . ?
C9 C10 1.521(2) . ?
C10 N4 1.4827(19) . ?
C11 N3 1.479(2) . ?
C12 N4 1.4850(18) . ?
C12 C13 1.487(2) . ?
C13 N5 1.3231(17) . ?
C13 N8 1.3460(18) . ?
C14 C15 1.363(2) . ?
C14 N8 1.374(2) . ?
C15 N5 1.3813(19) . ?
C16 N6 1.1621(19) . ?
C16 S1 1.6424(15) . ?
N1 Ni1 2.0980(12) . ?
N2 Ni1 2.1382(13) . ?
N3 Ni1 2.1846(13) . ?
N4 Ni1 2.1279(12) . ?
N5 Ni1 2.0606(12) . ?
N6 Ni1 2.0594(14) . ?
C17 C18 1.365(2) . ?
C17 N9 1.3804(18) . ?
C18 N15 1.375(2) . ?
C19 N9 1.3207(17) . ?
C19 N15 1.3458(19) . ?
C19 C20 1.489(2) . ?
C20 N10 1.481(2) . ?
C21 N10 1.478(2) . ?
C21 C22 1.517(3) . ?
C22 C23 1.531(3) . ?
C23 N11 1.498(2) . ?
C24 N11 1.493(2) . ?
C24 C25 1.521(3) . ?
C25 C26 1.523(3) . ?
C26 N12 1.485(2) . ?
C27 N11 1.476(2) . ?
C28 N12 1.4799(19) . ?
C28 C29 1.486(2) . ?
C29 N13 1.3246(17) . ?
C29 N16 1.3480(18) . ?
C30 C31 1.359(2) . ?
C30 N16 1.374(2) . ?
C31 N13 1.3803(19) . ?
C32 N14 1.1621(19) . ?
C32 S2 1.6401(15) . ?
C34 N18 1.147(2) . ?
C34 S4 1.6385(17) . ?
C35 O1 1.407(3) . ?
N9 Ni2 2.1136(12) . ?
N10 Ni2 2.1457(13) . ?
N11 Ni2 2.1760(13) . ?
N12 Ni2 2.1311(12) . ?
N13 Ni2 2.0803(12) . ?
N14 Ni2 2.0605(14) . ?
C33 N17 1.167(3) . ?
C33 S3 1.6351(19) . ?

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
C2 C1 N1 109.48(13) . . ?
C1 C2 N7 105.88(13) . . ?
N1 C3 N7 110.77(13) . . ?
N1 C3 C4 122.08(13) . . ?
N7 C3 C4 126.92(13) . . ?
N2 C4 C3 109.00(12) . . ?
N2 C5 C6 111.71(12) . . ?
N3 C7 C6 116.26(13) . . ?
N3 C8 C9 116.32(13) . . ?
C8 C9 C10 115.56(13) . . ?
N4 C10 C9 113.00(13) . . ?
N4 C12 C13 109.00(11) . . ?
N5 C13 N8 111.04(13) . . ?
N5 C13 C12 122.80(12) . . ?
N8 C13 C12 126.02(12) . . ?
C15 C14 N8 106.25(13) . . ?
C14 C15 N5 109.12(13) . . ?
N6 C16 S1 179.34(15) . . ?
C3 N1 C1 106.17(12) . . ?
C3 N1 Ni1 112.74(10) . . ?
C1 N1 Ni1 140.59(10) . . ?
C5 N2 C4 110.08(12) . . ?
C5 N2 Ni1 118.59(10) . . ?
C4 N2 Ni1 110.88(10) . . ?
C11 N3 C7 108.15(12) . . ?
C11 N3 C8 108.19(12) . . ?
C7 N3 C8 105.64(12) . . ?
C11 N3 Ni1 113.50(10) . . ?
C7 N3 Ni1 110.64(9) . . ?
C8 N3 Ni1 110.38(9) . . ?
C10 N4 C12 112.56(11) . . ?
C10 N4 Ni1 115.45(9) . . ?
C12 N4 Ni1 112.76(9) . . ?
C13 N5 C15 106.07(12) . . ?
C13 N5 Ni1 113.81(10) . . ?
C15 N5 Ni1 140.12(10) . . ?
C16 N6 Ni1 165.20(13) . . ?
C3 N7 C2 107.70(12) . . ?
C13 N8 C14 107.53(12) . . ?
N6 Ni1 N5 176.42(5) . . ?
N6 Ni1 N1 87.36(5) . . ?
N5 Ni1 N1 90.59(5) . . ?
N6 Ni1 N4 96.45(5) . . ?
N5 Ni1 N4 80.67(5) . . ?
N1 Ni1 N4 91.69(5) . . ?
N6 Ni1 N2 89.64(6) . . ?
N5 Ni1 N2 92.88(5) . . ?
N1 Ni1 N2 79.66(5) . . ?
N4 Ni1 N2 169.20(5) . . ?
N6 Ni1 N3 88.18(5) . . ?
N5 Ni1 N3 94.03(5) . . ?
N1 Ni1 N3 174.40(5) . . ?
N4 Ni1 N3 92.19(5) . . ?
N2 Ni1 N3 96.92(5) . . ?
C5 C6 C7 114.21(15) . . ?
C18 C17 N9 109.32(12) . . ?
C17 C18 N15 106.03(13) . . ?
N9 C19 N15 111.28(13) . . ?
N9 C19 C20 121.55(13) . . ?
N15 C19 C20 127.16(12) . . ?
N10 C20 C19 107.22(11) . . ?
N10 C21 C22 112.18(14) . . ?
C21 C22 C23 113.85(17) . . ?
N11 C23 C22 116.14(15) . . ?
N11 C24 C25 116.67(14) . . ?
C24 C25 C26 115.98(14) . . ?
N12 C26 C25 113.14(13) . . ?
N12 C28 C29 108.63(11) . . ?
N13 C29 N16 110.99(13) . . ?
N13 C29 C28 122.85(13) . . ?
N16 C29 C28 126.05(13) . . ?
C31 C30 N16 106.18(13) . . ?
C30 C31 N13 109.46(13) . . ?
N14 C32 S2 179.10(15) . . ?
N18 C34 S4 177.58(19) . . ?
C19 N9 C17 105.90(12) . . ?
C19 N9 Ni2 111.79(10) . . ?
C17 N9 Ni2 142.31(10) . . ?
C21 N10 C20 110.54(12) . . ?
C21 N10 Ni2 121.10(11) . . ?
C20 N10 Ni2 108.39(9) . . ?
C27 N11 C24 108.27(12) . . ?
C27 N11 C23 107.78(13) . . ?
C24 N11 C23 105.95(13) . . ?
C27 N11 Ni2 113.59(10) . . ?
C24 N11 Ni2 110.56(10) . . ?
C23 N11 Ni2 110.36(10) . . ?
C28 N12 C26 112.37(12) . . ?
C28 N12 Ni2 112.86(9) . . ?
C26 N12 Ni2 115.80(10) . . ?
C29 N13 C31 105.85(12) . . ?
C29 N13 Ni2 113.01(9) . . ?
C31 N13 Ni2 140.61(10) . . ?
C32 N14 Ni2 166.46(13) . . ?
C19 N15 C18 107.46(12) . . ?
C29 N16 C30 107.51(12) . . ?
N14 Ni2 N13 174.42(5) . . ?
N14 Ni2 N9 88.14(5) . . ?
N13 Ni2 N9 89.07(5) . . ?
N14 Ni2 N12 94.94(5) . . ?
N13 Ni2 N12 80.38(5) . . ?
N9 Ni2 N12 93.11(5) . . ?
N14 Ni2 N10 88.94(5) . . ?
N13 Ni2 N10 95.23(5) . . ?
N9 Ni2 N10 78.38(5) . . ?
N12 Ni2 N10 170.55(5) . . ?
N14 Ni2 N11 88.88(5) . . ?
N13 Ni2 N11 94.26(5) . . ?
N9 Ni2 N11 174.71(5) . . ?
N12 Ni2 N11 91.50(5) . . ?
N10 Ni2 N11 97.20(5) . . ?
N17 C33 S3 179.8(2) . . ?

_refine_diff_density_max         1.943
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.089



