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

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

data_1
_audit_block_doi                 10.5517/cc14hkls
_database_code_depnum_ccdc_archive 'CCDC 1057645'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H32 N6 Ni S2'
_chemical_formula_sum            'C29 H32 N6 Ni S2'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            red

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         587.42

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_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                   11.023(2)
_cell_length_b                   10.298(2)
_cell_length_c                   25.687(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90.00
_cell_volume                     2867.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6584
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.48
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23278
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6584
_reflns_number_gt                4362
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku RAXIS-RAPID'
_computing_cell_refinement       'Rigaku RAXIS-RAPID'
_computing_data_reduction        'Rigaku RAXIS-RAPID'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0908P)²+1.1859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6584
_refine_ls_number_parameters     345
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.68153(4) 0.83773(4) 0.094701(16) 0.05933(18) Uani 1 1 d . . .
S1 S 0.54298(9) 0.80130(11) 0.02260(4) 0.0758(3) Uani 1 1 d . . .
S2 S 0.76997(12) 0.92390(11) 0.03282(4) 0.0862(3) Uani 1 1 d . . .
N1 N 0.8109(3) 0.8802(3) 0.15109(11) 0.0582(6) Uani 1 1 d . . .
N2 N 0.5849(3) 0.7631(3) 0.14042(12) 0.0648(7) Uani 1 1 d . . .
N4 N 0.6608(3) 0.9420(3) 0.55153(11) 0.0701(8) Uani 1 1 d . . .
C5 C 0.7029(3) 0.8406(3) 0.22578(13) 0.0558(7) Uani 1 1 d . . .
C4 C 0.8068(3) 0.8807(3) 0.20498(12) 0.0543(7) Uani 1 1 d . . .
C3 C 0.9234(3) 0.9187(3) 0.23383(14) 0.0620(8) Uani 1 1 d . . .
H3 H 0.9450 0.9265 0.2704 0.074 Uiso 1 1 calc R . .
C6 C 0.5976(3) 0.7850(3) 0.19521(14) 0.0613(8) Uani 1 1 d . . .
C1 C 0.9262(3) 0.9167(4) 0.14767(14) 0.0668(9) Uani 1 1 d . . .
H1 H 0.9550 0.9243 0.1160 0.080 Uiso 1 1 calc R . .
C2 C 0.9983(3) 0.9419(4) 0.19778(15) 0.0693(9) Uani 1 1 d . . .
H2 H 1.0802 0.9689 0.2049 0.083 Uiso 1 1 calc R . .
C9 C 0.4784(4) 0.6969(5) 0.12705(18) 0.0874(12) Uani 1 1 d . . .
H9 H 0.4473 0.6679 0.0929 0.105 Uiso 1 1 calc R . .
C7 C 0.4931(3) 0.7337(4) 0.21299(17) 0.0757(10) Uani 1 1 d . . .
H7 H 0.4768 0.7377 0.2472 0.091 Uiso 1 1 calc R . .
C8 C 0.4205(4) 0.6770(5) 0.17000(19) 0.0967(14) Uani 1 1 d . . .
H8 H 0.3464 0.6334 0.1697 0.116 Uiso 1 1 calc R . .
C13 C 0.7021(3) 0.8835(3) 0.39297(14) 0.0614(8) Uani 1 1 d . . .
C10 C 0.7063(3) 0.8540(3) 0.28334(13) 0.0580(7) Uani 1 1 d . . .
C14 C 0.6864(4) 0.7618(3) 0.36805(14) 0.0661(9) Uani 1 1 d . . .
H14 H 0.6751 0.6888 0.3879 0.079 Uiso 1 1 calc R . .
C11 C 0.7265(3) 0.9731(3) 0.30819(14) 0.0659(9) Uani 1 1 d . . .
H11 H 0.7425 1.0450 0.2886 0.079 Uiso 1 1 calc R . .
C15 C 0.6872(3) 0.7484(3) 0.31487(14) 0.0635(8) Uani 1 1 d . . .
H15 H 0.6747 0.6666 0.2995 0.076 Uiso 1 1 calc R . .
C12 C 0.7236(4) 0.9883(3) 0.36120(14) 0.0678(9) Uani 1 1 d . . .
H12 H 0.7364 1.0703 0.3763 0.081 Uiso 1 1 calc R . .
N3 N 0.7013(3) 0.8971(3) 0.44704(11) 0.0675(7) Uani 1 1 d . . .
C19 C 0.6244(5) 0.8117(4) 0.47131(16) 0.0911(13) Uani 1 1 d . . .
H19A H 0.5388 0.8334 0.4578 0.109 Uiso 1 1 calc R . .
H19B H 0.6377 0.7235 0.4605 0.109 Uiso 1 1 calc R . .
C17 C 0.7367(5) 1.0295(4) 0.52692(16) 0.0886(12) Uani 1 1 d . . .
H17A H 0.7220 1.1176 0.5376 0.106 Uiso 1 1 calc R . .
H17B H 0.8228 1.0096 0.5403 0.106 Uiso 1 1 calc R . .
C16 C 0.7154(5) 1.0239(4) 0.47034(16) 0.0985(15) Uani 1 1 d . . .
H16A H 0.7837 1.0667 0.4583 0.118 Uiso 1 1 calc R . .
H16B H 0.6415 1.0735 0.4569 0.118 Uiso 1 1 calc R . .
C18 C 0.6442(5) 0.8158(4) 0.52803(17) 0.0922(14) Uani 1 1 d . . .
H18A H 0.5743 0.7749 0.5395 0.111 Uiso 1 1 calc R . .
H18B H 0.7166 0.7640 0.5416 0.111 Uiso 1 1 calc R . .
C20 C 0.6425(3) 0.9636(4) 0.60194(14) 0.0657(8) Uani 1 1 d . . .
C21 C 0.6790(4) 1.0762(3) 0.62433(14) 0.0683(9) Uani 1 1 d . . .
H21 H 0.7156 1.1397 0.6066 0.082 Uiso 1 1 calc R . .
C24 C 0.5699(4) 0.8927(5) 0.67360(18) 0.0876(12) Uani 1 1 d . . .
H24 H 0.5310 0.8296 0.6906 0.105 Uiso 1 1 calc R . .
C23 C 0.6070(5) 1.0041(5) 0.70025(19) 0.0951(13) Uani 1 1 d . . .
H23 H 0.5963 1.0183 0.7349 0.114 Uiso 1 1 calc R . .
C22 C 0.6608(5) 1.0930(4) 0.67275(19) 0.0934(13) Uani 1 1 d . . .
H22 H 0.6863 1.1711 0.6894 0.112 Uiso 1 1 calc R . .
N5 N 0.5866(3) 0.8694(3) 0.62433(13) 0.0785(9) Uani 1 1 d . . .
C25 C 0.6403(4) 0.8785(4) -0.01119(15) 0.0751(10) Uani 1 1 d . . .
N6 N 0.6192(4) 0.9004(4) -0.06250(13) 0.0905(10) Uani 1 1 d . . .
C26 C 0.5047(5) 0.8565(5) -0.09703(17) 0.0995(15) Uani 1 1 d . . .
H27A H 0.4445 0.8352 -0.0751 0.119 Uiso 1 1 calc R . .
H27B H 0.4716 0.9277 -0.1201 0.119 Uiso 1 1 calc R . .
C27 C 0.5209(6) 0.7459(10) -0.1291(4) 0.213(5) Uani 1 1 d . . .
H28A H 0.5931 0.7579 -0.1445 0.319 Uiso 1 1 calc R . .
H28B H 0.4499 0.7366 -0.1567 0.319 Uiso 1 1 calc R . .
H28C H 0.5303 0.6692 -0.1075 0.319 Uiso 1 1 calc R . .
C28 C 0.6989(8) 0.9875(8) -0.0868(2) 0.162(3) Uani 1 1 d D . .
H29A H 0.6500 1.0316 -0.1169 0.195 Uiso 1 1 calc R . .
H29B H 0.7345 1.0528 -0.0614 0.195 Uiso 1 1 calc R . .
C29 C 0.7937(10) 0.9164(13) -0.1036(5) 0.255(7) Uani 1 1 d D . .
H30A H 0.8460 0.8786 -0.0735 0.382 Uiso 1 1 calc R . .
H30B H 0.8416 0.9733 -0.1216 0.382 Uiso 1 1 calc R . .
H30C H 0.7584 0.8489 -0.1274 0.382 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 1.887(3) . ?
Ni1 N1 1.890(3) . ?
Ni1 S2 2.1976(13) . ?
Ni1 S1 2.2075(13) . ?
S1 C25 1.696(5) . ?
S2 C25 1.718(4) . ?
N1 C1 1.343(4) . ?
N1 C4 1.393(4) . ?
N2 C9 1.346(5) . ?
N2 C6 1.407(4) . ?
N4 C20 1.365(4) . ?
N4 C18 1.431(5) . ?
N4 C17 1.451(5) . ?
C5 C6 1.400(5) . ?
C5 C4 1.411(5) . ?
C5 C10 1.479(5) . ?
C4 C3 1.417(5) . ?
C3 C2 1.369(5) . ?
C3 H3 0.9300 . ?
C6 C7 1.417(5) . ?
C1 C2 1.408(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C9 C8 1.387(6) . ?
C9 H9 0.9300 . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C13 N3 1.398(4) . ?
C13 C12 1.399(4) . ?
C13 C14 1.403(5) . ?
C10 C11 1.382(4) . ?
C10 C15 1.395(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
N3 C16 1.433(5) . ?
N3 C19 1.440(5) . ?
C19 C18 1.434(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 C16 1.431(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 C21 1.323(5) . ?
C20 N5 1.334(5) . ?
C21 C22 1.307(5) . ?
C21 H21 0.9300 . ?
C24 N5 1.333(5) . ?
C24 C23 1.360(6) . ?
C24 H24 0.9300 . ?
C23 C22 1.357(6) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C25 N6 1.315(5) . ?
N6 C28 1.473(8) . ?
N6 C26 1.474(6) . ?
C26 C27 1.436(7) . ?
C26 H27A 0.9700 . ?
C26 H27B 0.9700 . ?
C27 H28A 0.9600 . ?
C27 H28B 0.9600 . ?
C27 H28C 0.9600 . ?
C28 C29 1.407(11) . ?
C28 H29A 0.9700 . ?
C28 H29B 0.9700 . ?
C29 H30A 0.9600 . ?
C29 H30B 0.9600 . ?
C29 H30C 0.9600 . ?

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 N1 92.88(12) . . ?
N2 Ni1 S2 171.81(9) . . ?
N1 Ni1 S2 95.08(9) . . ?
N2 Ni1 S1 94.02(9) . . ?
N1 Ni1 S1 173.05(9) . . ?
S2 Ni1 S1 78.00(5) . . ?
C25 S1 Ni1 86.80(14) . . ?
C25 S2 Ni1 86.59(15) . . ?
C1 N1 C4 105.5(3) . . ?
C1 N1 Ni1 127.3(2) . . ?
C4 N1 Ni1 127.3(2) . . ?
C9 N2 C6 105.1(3) . . ?
C9 N2 Ni1 127.7(3) . . ?
C6 N2 Ni1 126.3(2) . . ?
C20 N4 C18 121.3(3) . . ?
C20 N4 C17 120.6(3) . . ?
C18 N4 C17 114.9(3) . . ?
C6 C5 C4 123.7(3) . . ?
C6 C5 C10 117.8(3) . . ?
C4 C5 C10 118.5(3) . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 C3 109.2(3) . . ?
C5 C4 C3 127.2(3) . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C6 N2 123.3(3) . . ?
C5 C6 C7 127.7(3) . . ?
N2 C6 C7 108.9(3) . . ?
N1 C1 C2 112.0(3) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C9 C8 112.2(4) . . ?
N2 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.0(4) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N3 C13 C12 122.4(3) . . ?
N3 C13 C14 121.3(3) . . ?
C12 C13 C14 116.3(3) . . ?
C11 C10 C15 116.9(3) . . ?
C11 C10 C5 121.2(3) . . ?
C15 C10 C5 121.9(3) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C14 C15 C10 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C10 C15 H15 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C13 N3 C16 119.1(3) . . ?
C13 N3 C19 118.7(3) . . ?
C16 N3 C19 113.8(3) . . ?
C18 C19 N3 115.4(4) . . ?
C18 C19 H19A 108.4 . . ?
N3 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
N3 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C16 C17 N4 114.6(3) . . ?
C16 C17 H17A 108.6 . . ?
N4 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
N4 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C16 N3 116.5(4) . . ?
C17 C16 H16A 108.2 . . ?
N3 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
N3 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
N4 C18 C19 116.0(3) . . ?
N4 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
N4 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C21 C20 N5 125.3(3) . . ?
C21 C20 N4 118.0(3) . . ?
N5 C20 N4 116.7(3) . . ?
C22 C21 C20 116.2(3) . . ?
C22 C21 H21 121.9 . . ?
C20 C21 H21 121.9 . . ?
N5 C24 C23 123.2(4) . . ?
N5 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C22 C23 C24 115.3(4) . . ?
C22 C23 H23 122.4 . . ?
C24 C23 H23 122.4 . . ?
C21 C22 C23 124.3(4) . . ?
C21 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
C24 N5 C20 115.7(4) . . ?
N6 C25 S1 125.5(3) . . ?
N6 C25 S2 125.9(4) . . ?
S1 C25 S2 108.6(2) . . ?
C25 N6 C28 121.3(4) . . ?
C25 N6 C26 121.7(4) . . ?
C28 N6 C26 116.3(4) . . ?
C27 C26 N6 114.0(4) . . ?
C27 C26 H27A 108.8 . . ?
N6 C26 H27A 108.8 . . ?
C27 C26 H27B 108.8 . . ?
N6 C26 H27B 108.8 . . ?
H27A C26 H27B 107.7 . . ?
C26 C27 H28A 109.5 . . ?
C26 C27 H28B 109.5 . . ?
H28A C27 H28B 109.5 . . ?
C26 C27 H28C 109.5 . . ?
H28A C27 H28C 109.5 . . ?
H28B C27 H28C 109.5 . . ?
C29 C28 N6 110.3(8) . . ?
C29 C28 H29A 109.6 . . ?
N6 C28 H29A 109.6 . . ?
C29 C28 H29B 109.6 . . ?
N6 C28 H29B 109.6 . . ?
H29A C28 H29B 108.1 . . ?
C28 C29 H30A 109.5 . . ?
C28 C29 H30B 109.5 . . ?
H30A C29 H30B 109.5 . . ?
C28 C29 H30C 109.5 . . ?
H30A C29 H30C 109.5 . . ?
H30B C29 H30C 109.5 . . ?

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
N2 Ni1 S1 C25 177.40(15) . . . . ?
N1 Ni1 S1 C25 4.0(7) . . . . ?
S2 Ni1 S1 C25 -0.74(13) . . . . ?
N2 Ni1 S2 C25 -12.4(7) . . . . ?
N1 Ni1 S2 C25 -178.68(15) . . . . ?
S1 Ni1 S2 C25 0.73(13) . . . . ?
N2 Ni1 N1 C1 166.3(3) . . . . ?
S2 Ni1 N1 C1 -15.6(3) . . . . ?
S1 Ni1 N1 C1 -20.3(9) . . . . ?
N2 Ni1 N1 C4 -13.8(3) . . . . ?
S2 Ni1 N1 C4 164.2(2) . . . . ?
S1 Ni1 N1 C4 159.5(6) . . . . ?
N1 Ni1 N2 C9 -172.5(3) . . . . ?
S2 Ni1 N2 C9 21.1(9) . . . . ?
S1 Ni1 N2 C9 8.3(3) . . . . ?
N1 Ni1 N2 C6 19.7(3) . . . . ?
S2 Ni1 N2 C6 -146.6(5) . . . . ?
S1 Ni1 N2 C6 -159.5(3) . . . . ?
C1 N1 C4 C5 -176.2(3) . . . . ?
Ni1 N1 C4 C5 3.9(4) . . . . ?
C1 N1 C4 C3 0.1(3) . . . . ?
Ni1 N1 C4 C3 -179.8(2) . . . . ?
C6 C5 C4 N1 6.1(5) . . . . ?
C10 C5 C4 N1 -175.8(3) . . . . ?
C6 C5 C4 C3 -169.5(3) . . . . ?
C10 C5 C4 C3 8.6(5) . . . . ?
N1 C4 C3 C2 0.2(4) . . . . ?
C5 C4 C3 C2 176.3(3) . . . . ?
C4 C5 C6 N2 0.2(5) . . . . ?
C10 C5 C6 N2 -177.9(3) . . . . ?
C4 C5 C6 C7 175.2(3) . . . . ?
C10 C5 C6 C7 -3.0(5) . . . . ?
C9 N2 C6 C5 173.7(3) . . . . ?
Ni1 N2 C6 C5 -16.3(5) . . . . ?
C9 N2 C6 C7 -2.1(4) . . . . ?
Ni1 N2 C6 C7 167.9(2) . . . . ?
C4 N1 C1 C2 -0.3(4) . . . . ?
Ni1 N1 C1 C2 179.5(2) . . . . ?
C4 C3 C2 C1 -0.4(4) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C6 N2 C9 C8 1.1(5) . . . . ?
Ni1 N2 C9 C8 -168.7(3) . . . . ?
C5 C6 C7 C8 -173.2(4) . . . . ?
N2 C6 C7 C8 2.3(4) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
N2 C9 C8 C7 0.3(6) . . . . ?
C6 C5 C10 C11 -124.4(4) . . . . ?
C4 C5 C10 C11 57.3(5) . . . . ?
C6 C5 C10 C15 54.5(4) . . . . ?
C4 C5 C10 C15 -123.8(3) . . . . ?
N3 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C15 -2.6(6) . . . . ?
C15 C10 C11 C12 -2.3(6) . . . . ?
C5 C10 C11 C12 176.6(3) . . . . ?
C13 C14 C15 C10 1.4(6) . . . . ?
C11 C10 C15 C14 1.1(5) . . . . ?
C5 C10 C15 C14 -177.8(3) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
N3 C13 C12 C11 178.7(4) . . . . ?
C14 C13 C12 C11 1.4(6) . . . . ?
C12 C13 N3 C16 4.0(6) . . . . ?
C14 C13 N3 C16 -178.8(4) . . . . ?
C12 C13 N3 C19 150.1(4) . . . . ?
C14 C13 N3 C19 -32.7(6) . . . . ?
C13 N3 C19 C18 169.6(4) . . . . ?
C16 N3 C19 C18 -42.6(6) . . . . ?
C20 N4 C17 C16 -159.5(4) . . . . ?
C18 N4 C17 C16 40.7(6) . . . . ?
N4 C17 C16 N3 -42.8(7) . . . . ?
C13 N3 C16 C17 -168.8(4) . . . . ?
C19 N3 C16 C17 43.5(6) . . . . ?
C20 N4 C18 C19 159.5(4) . . . . ?
C17 N4 C18 C19 -40.9(6) . . . . ?
N3 C19 C18 N4 42.3(7) . . . . ?
C18 N4 C20 C21 168.9(4) . . . . ?
C17 N4 C20 C21 10.5(6) . . . . ?
C18 N4 C20 N5 -12.3(6) . . . . ?
C17 N4 C20 N5 -170.7(4) . . . . ?
N5 C20 C21 C22 1.8(6) . . . . ?
N4 C20 C21 C22 -179.5(4) . . . . ?
N5 C24 C23 C22 1.3(8) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C24 C23 C22 C21 -0.9(8) . . . . ?
C23 C24 N5 C20 -0.3(7) . . . . ?
C21 C20 N5 C24 -1.4(6) . . . . ?
N4 C20 N5 C24 179.9(4) . . . . ?
Ni1 S1 C25 N6 -178.7(4) . . . . ?
Ni1 S1 C25 S2 0.98(17) . . . . ?
Ni1 S2 C25 N6 178.7(4) . . . . ?
Ni1 S2 C25 S1 -0.99(17) . . . . ?
S1 C25 N6 C28 169.2(5) . . . . ?
S2 C25 N6 C28 -10.4(7) . . . . ?
S1 C25 N6 C26 -0.8(6) . . . . ?
S2 C25 N6 C26 179.6(3) . . . . ?
C25 N6 C26 C27 -105.5(7) . . . . ?
C28 N6 C26 C27 84.0(8) . . . . ?
C25 N6 C28 C29 92.3(7) . . . . ?
C26 N6 C28 C29 -97.1(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.895
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.055

