# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1954687'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N6 Ni O2, C2 H3 N '
_chemical_formula_sum            'C28 H21 N7 Ni O2'
_chemical_formula_weight         546.23

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.1535(17)
_cell_length_b                   12.4948(11)
_cell_length_c                   12.4545(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.085(4)
_cell_angle_gamma                90
_cell_volume                     2488.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9311
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            27485
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4572
_reflns_number_gt                3693
_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+33.9370P] 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         4572
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_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 0.6157(6) 1.0823(7) 0.5607(7) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.5846 1.1225 0.5066 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6628(6) 1.1354(6) 0.6440(8) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.6651 1.2098 0.6447 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7066(6) 1.0769(7) 0.7264(8) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.7383 1.1111 0.7845 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7031(5) 0.9673(6) 0.7219(7) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.7313 0.9260 0.7776 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6571(5) 0.9199(5) 0.6332(6) 0.0233(16) Uani 1 1 d . . . . .
C6 C 0.6579(5) 0.8009(6) 0.6209(6) 0.0215(16) Uani 1 1 d . . . . .
C7 C 0.7491(4) 0.5693(6) 0.7215(5) 0.0188(15) Uani 1 1 d . . . . .
C8 C 0.8098(5) 0.6023(6) 0.8165(6) 0.0247(16) Uani 1 1 d . . . . .
C9 C 0.7824(5) 0.6437(7) 0.9078(7) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.7257 0.6567 0.9079 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8389(6) 0.6659(9) 0.9991(7) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.8205 0.6939 1.0608 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9221(7) 0.6463(9) 0.9981(8) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.9598 0.6593 1.0603 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9508(6) 0.6079(9) 0.9074(8) 0.052(3) Uani 1 1 d . . . . .
H12 H 1.0077 0.5967 0.9072 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8944(5) 0.5861(7) 0.8161(7) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.9135 0.5602 0.7540 0.044 Uiso 1 1 calc R U . . .
C14 C 0.7451(4) 0.4553(6) 0.6920(6) 0.0194(15) Uani 1 1 d . . . . .
C15 C 0.7944(4) 0.3762(6) 0.7669(6) 0.0236(16) Uani 1 1 d . . . . .
C16 C 0.7745(6) 0.3591(7) 0.8696(7) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.7325 0.3994 0.8940 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8165(6) 0.2828(8) 0.9365(7) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.8018 0.2706 1.0049 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8797(6) 0.2252(7) 0.9024(8) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.9088 0.1748 0.9480 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9001(6) 0.2421(7) 0.8011(8) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.9431 0.2028 0.7777 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8570(5) 0.3176(6) 0.7322(7) 0.0326(19) Uani 1 1 d . . . . .
H20 H 0.8707 0.3281 0.6629 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6065(5) 0.4109(5) 0.4531(5) 0.0208(15) Uani 1 1 d . . . . .
C22 C 0.5528(4) 0.4837(6) 0.3790(5) 0.0201(15) Uani 1 1 d . . . . .
C23 C 0.5014(5) 0.4489(6) 0.2882(6) 0.0269(17) Uani 1 1 d . . . . .
H23 H 0.4970 0.3765 0.2710 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4566(5) 0.5244(7) 0.2233(6) 0.0316(19) Uani 1 1 d . . . . .
H24 H 0.4225 0.5036 0.1604 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4626(5) 0.6300(6) 0.2519(6) 0.0319(19) Uani 1 1 d . . . . .
H25 H 0.4328 0.6814 0.2083 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5129(5) 0.6600(6) 0.3454(6) 0.0283(18) Uani 1 1 d . . . . .
H26 H 0.5157 0.7317 0.3657 0.034 Uiso 1 1 calc R U . . .
C27 C 0.9148(9) 0.8993(13) 0.8385(12) 0.101(5) Uani 1 1 d . . . . .
H27A H 0.9728 0.8834 0.8380 0.151 Uiso 1 1 calc R U . . .
H27B H 0.8982 0.9565 0.7886 0.151 Uiso 1 1 calc R U . . .
H27C H 0.8819 0.8369 0.8173 0.151 Uiso 1 1 calc R U . . .
C28 C 0.9020(10) 0.9309(11) 0.9449(15) 0.085(4) Uani 1 1 d . . . . .
N1 N 0.6121(5) 0.9757(5) 0.5531(5) 0.0366(18) Uani 1 1 d . . . . .
N2 N 0.7079(4) 0.7459(5) 0.6930(5) 0.0253(14) Uani 1 1 d . . . . .
N3 N 0.7016(4) 0.6382(4) 0.6632(5) 0.0212(13) Uani 1 1 d . . . . .
N5 N 0.6520(4) 0.4699(5) 0.5366(5) 0.0203(13) Uani 1 1 d . . . . .
N6 N 0.5577(4) 0.5876(4) 0.4077(5) 0.0209(13) Uani 1 1 d . . . . .
N7 N 0.8939(13) 0.9571(12) 1.0288(14) 0.143(7) Uani 1 1 d . . . . .
Ni1 Ni 0.63074(6) 0.61271(7) 0.53772(7) 0.0186(3) Uani 1 1 d . . . . .
O1 O 0.6112(3) 0.7584(4) 0.5389(4) 0.0266(12) Uani 1 1 d . . . . .
O2 O 0.6093(4) 0.3154(4) 0.4394(4) 0.0366(14) Uani 1 1 d . . . . .
N4 N 0.7018(4) 0.4107(4) 0.6087(4) 0.0193(13) 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 N1 1.336(10) . ?
C1 C2 1.369(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(10) . ?
C5 C6 1.495(10) . ?
C6 O1 1.295(8) . ?
C6 N2 1.314(9) . ?
C7 N3 1.304(9) . ?
C7 C14 1.471(10) . ?
C7 C8 1.485(9) . ?
C8 C9 1.377(11) . ?
C8 C13 1.382(11) . ?
C9 C10 1.383(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.367(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N4 1.292(9) . ?
C14 C15 1.508(10) . ?
C15 C20 1.366(11) . ?
C15 C16 1.378(11) . ?
C16 C17 1.380(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O2 1.207(8) . ?
C21 N5 1.396(9) . ?
C21 C22 1.485(10) . ?
C22 N6 1.347(9) . ?
C22 C23 1.376(10) . ?
C23 C24 1.380(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(10) . ?
C25 H25 0.9300 . ?
C26 N6 1.336(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.43(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N7 1.119(19) . ?
N2 N3 1.396(8) . ?
N3 Ni1 1.830(6) . ?
N5 N4 1.341(8) . ?
N5 Ni1 1.818(6) . ?
N6 Ni1 1.891(5) . ?
Ni1 O1 1.848(5) . ?

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
N1 C1 C2 123.5(8) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.7(8) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 118.5(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.2(7) . . ?
N1 C5 C6 116.8(7) . . ?
C4 C5 C6 119.9(7) . . ?
O1 C6 N2 123.9(6) . . ?
O1 C6 C5 118.4(6) . . ?
N2 C6 C5 117.6(6) . . ?
N3 C7 C14 119.9(6) . . ?
N3 C7 C8 122.1(6) . . ?
C14 C7 C8 118.0(6) . . ?
C9 C8 C13 119.4(7) . . ?
C9 C8 C7 120.6(7) . . ?
C13 C8 C7 119.9(7) . . ?
C8 C9 C10 120.1(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.5(9) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.2(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 120.4(9) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
N4 C14 C7 128.1(6) . . ?
N4 C14 C15 113.2(6) . . ?
C7 C14 C15 118.7(6) . . ?
C20 C15 C16 119.4(7) . . ?
C20 C15 C14 120.3(7) . . ?
C16 C15 C14 120.2(7) . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.2(9) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.6(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.6(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.7(8) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O2 C21 N5 126.9(7) . . ?
O2 C21 C22 123.2(6) . . ?
N5 C21 C22 109.9(6) . . ?
N6 C22 C23 121.9(7) . . ?
N6 C22 C21 114.7(6) . . ?
C23 C22 C21 123.3(6) . . ?
C22 C23 C24 118.1(7) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N6 C26 C25 121.0(7) . . ?
N6 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C27 178(2) . . ?
C1 N1 C5 116.8(7) . . ?
C6 N2 N3 107.9(6) . . ?
C7 N3 N2 118.2(6) . . ?
C7 N3 Ni1 127.5(5) . . ?
N2 N3 Ni1 114.1(4) . . ?
N4 N5 C21 114.3(5) . . ?
N4 N5 Ni1 129.2(4) . . ?
C21 N5 Ni1 116.4(4) . . ?
C26 N6 C22 119.5(6) . . ?
C26 N6 Ni1 127.4(5) . . ?
C22 N6 Ni1 113.2(5) . . ?
N5 Ni1 N3 94.7(3) . . ?
N5 Ni1 O1 179.0(3) . . ?
N3 Ni1 O1 84.8(2) . . ?
N5 Ni1 N6 85.8(2) . . ?
N3 Ni1 N6 179.5(3) . . ?
O1 Ni1 N6 94.8(2) . . ?
C6 O1 Ni1 109.2(4) . . ?
C14 N4 N5 120.4(6) . . ?

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
N1 C1 C2 C3 -2.3(15) . . . . ?
C1 C2 C3 C4 1.2(14) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C3 C4 C5 N1 -3.2(13) . . . . ?
C3 C4 C5 C6 174.7(8) . . . . ?
N1 C5 C6 O1 -4.9(11) . . . . ?
C4 C5 C6 O1 177.1(7) . . . . ?
N1 C5 C6 N2 173.5(7) . . . . ?
C4 C5 C6 N2 -4.5(11) . . . . ?
N3 C7 C8 C9 66.5(10) . . . . ?
C14 C7 C8 C9 -115.1(8) . . . . ?
N3 C7 C8 C13 -117.2(9) . . . . ?
C14 C7 C8 C13 61.3(10) . . . . ?
C13 C8 C9 C10 -1.8(13) . . . . ?
C7 C8 C9 C10 174.6(8) . . . . ?
C8 C9 C10 C11 -0.1(16) . . . . ?
C9 C10 C11 C12 1.8(17) . . . . ?
C10 C11 C12 C13 -1.6(17) . . . . ?
C11 C12 C13 C8 -0.3(15) . . . . ?
C9 C8 C13 C12 2.0(13) . . . . ?
C7 C8 C13 C12 -174.4(8) . . . . ?
N3 C7 C14 N4 4.0(12) . . . . ?
C8 C7 C14 N4 -174.4(7) . . . . ?
N3 C7 C14 C15 -174.1(6) . . . . ?
C8 C7 C14 C15 7.4(10) . . . . ?
N4 C14 C15 C20 64.4(9) . . . . ?
C7 C14 C15 C20 -117.2(8) . . . . ?
N4 C14 C15 C16 -113.0(8) . . . . ?
C7 C14 C15 C16 65.4(9) . . . . ?
C20 C15 C16 C17 -0.8(13) . . . . ?
C14 C15 C16 C17 176.6(8) . . . . ?
C15 C16 C17 C18 1.6(14) . . . . ?
C16 C17 C18 C19 -1.3(15) . . . . ?
C17 C18 C19 C20 0.1(14) . . . . ?
C16 C15 C20 C19 -0.4(12) . . . . ?
C14 C15 C20 C19 -177.7(7) . . . . ?
C18 C19 C20 C15 0.7(13) . . . . ?
O2 C21 C22 N6 179.6(7) . . . . ?
N5 C21 C22 N6 -1.1(9) . . . . ?
O2 C21 C22 C23 0.0(12) . . . . ?
N5 C21 C22 C23 179.2(7) . . . . ?
N6 C22 C23 C24 2.7(11) . . . . ?
C21 C22 C23 C24 -177.7(7) . . . . ?
C22 C23 C24 C25 -1.7(12) . . . . ?
C23 C24 C25 C26 -0.4(13) . . . . ?
C24 C25 C26 N6 1.6(13) . . . . ?
C2 C1 N1 C5 0.7(14) . . . . ?
C4 C5 N1 C1 2.1(13) . . . . ?
C6 C5 N1 C1 -175.8(8) . . . . ?
O1 C6 N2 N3 1.0(10) . . . . ?
C5 C6 N2 N3 -177.3(6) . . . . ?
C14 C7 N3 N2 -179.3(6) . . . . ?
C8 C7 N3 N2 -0.9(10) . . . . ?
C14 C7 N3 Ni1 -4.2(10) . . . . ?
C8 C7 N3 Ni1 174.2(5) . . . . ?
C6 N2 N3 C7 177.1(6) . . . . ?
C6 N2 N3 Ni1 1.3(7) . . . . ?
O2 C21 N5 N4 -1.6(11) . . . . ?
C22 C21 N5 N4 179.2(6) . . . . ?
O2 C21 N5 Ni1 -177.7(7) . . . . ?
C22 C21 N5 Ni1 3.1(8) . . . . ?
C25 C26 N6 C22 -0.7(11) . . . . ?
C25 C26 N6 Ni1 179.4(6) . . . . ?
C23 C22 N6 C26 -1.5(11) . . . . ?
C21 C22 N6 C26 178.9(7) . . . . ?
C23 C22 N6 Ni1 178.4(6) . . . . ?
C21 C22 N6 Ni1 -1.2(8) . . . . ?
N4 N5 Ni1 N3 1.7(6) . . . . ?
C21 N5 Ni1 N3 177.1(5) . . . . ?
N4 N5 Ni1 N6 -178.5(6) . . . . ?
C21 N5 Ni1 N6 -3.2(5) . . . . ?
C7 N3 Ni1 N5 1.6(7) . . . . ?
N2 N3 Ni1 N5 176.9(5) . . . . ?
C7 N3 Ni1 O1 -177.5(7) . . . . ?
N2 N3 Ni1 O1 -2.2(5) . . . . ?
C26 N6 Ni1 N5 -177.7(7) . . . . ?
C22 N6 Ni1 N5 2.4(5) . . . . ?
C26 N6 Ni1 O1 1.4(7) . . . . ?
C22 N6 Ni1 O1 -178.5(5) . . . . ?
N2 C6 O1 Ni1 -2.8(9) . . . . ?
C5 C6 O1 Ni1 175.5(5) . . . . ?
N3 Ni1 O1 C6 2.6(5) . . . . ?
N6 Ni1 O1 C6 -177.2(5) . . . . ?
C7 C14 N4 N5 -0.8(11) . . . . ?
C15 C14 N4 N5 177.4(6) . . . . ?
C21 N5 N4 C14 -177.6(7) . . . . ?
Ni1 N5 N4 C14 -2.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O2 0.93 2.60 3.274(8) 130.0 1_565
C2 H2 N4 0.93 2.63 3.534(8) 164.1 1_565
C25 H25 O2 0.93 2.51 3.407(8) 162.4 2_655

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1954688'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
Turkey
;
_audit_update_record             
;
2019-09-19 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H24 N8 Ni O S2), H2 O '
_chemical_formula_sum            'C58 H50 N16 Ni2 O3 S4'
_chemical_formula_weight         1264.80

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   20.8653(16)
_cell_length_b                   13.1792(8)
_cell_length_c                   22.2353(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.273(3)
_cell_angle_gamma                90
_cell_volume                     5996.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.91

_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            109440
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.896
_diffrn_reflns_theta_max         24.999
_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             10547
_reflns_number_gt                7632
_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+44.9028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10547
_refine_ls_number_parameters     768
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.1938
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.239
_refine_ls_shift/su_max          0.000
_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 0.3920(4) 0.1870(8) 0.3114(4) 0.057(2) Uani 1 1 d . . . . .
H1 H 0.3567 0.2313 0.3065 0.068 Uiso 1 1 calc R U . . .
C2 C 0.3794(5) 0.0838(8) 0.3065(4) 0.064(3) Uani 1 1 d . . . . .
H2 H 0.3368 0.0594 0.2973 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4313(5) 0.0193(7) 0.3157(4) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.4246 -0.0505 0.3142 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4942(4) 0.0580(6) 0.3272(4) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.5301 0.0147 0.3335 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5025(4) 0.1613(5) 0.3291(3) 0.0322(16) Uani 1 1 d . . . . .
C6 C 0.5675(3) 0.2086(5) 0.3379(3) 0.0288(16) Uani 1 1 d . . . . .
C7 C 0.6366(3) 0.4566(5) 0.3368(3) 0.0266(15) Uani 1 1 d . . . . .
C8 C 0.6139(3) 0.4859(5) 0.2690(3) 0.0284(15) Uani 1 1 d . . . . .
C9 C 0.6490(3) 0.4653(5) 0.2192(3) 0.0289(16) Uani 1 1 d . . . . .
C10 C 0.7116(4) 0.4236(6) 0.2305(4) 0.0416(19) Uani 1 1 d . . . . .
H10 H 0.7324 0.4092 0.2705 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7427(4) 0.4034(7) 0.1823(5) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.7842 0.3745 0.1902 0.069 Uiso 1 1 calc R U . . .
C12 C 0.7135(5) 0.4252(7) 0.1232(4) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.7350 0.4119 0.0912 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6518(5) 0.4671(7) 0.1116(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.6321 0.4831 0.0716 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6190(4) 0.4856(6) 0.1584(4) 0.0433(19) Uani 1 1 d . . . . .
H14 H 0.5768 0.5115 0.1497 0.052 Uiso 1 1 calc R U . . .
C15 C 0.5830(3) 0.5142(5) 0.3642(3) 0.0284(15) Uani 1 1 d . . . . .
H15 H 0.5979 0.5837 0.3748 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5653(3) 0.4644(5) 0.4196(3) 0.0307(16) Uani 1 1 d . . . . .
C17 C 0.6020(4) 0.4776(7) 0.4772(4) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.6381 0.5205 0.4835 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5849(5) 0.4268(8) 0.5256(4) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.6095 0.4350 0.5649 0.075 Uiso 1 1 calc R U . . .
C19 C 0.5317(5) 0.3640(7) 0.5158(4) 0.059(3) Uani 1 1 d . . . . .
H19 H 0.5200 0.3279 0.5479 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4958(4) 0.3557(6) 0.4567(3) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.4587 0.3151 0.4498 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7033(3) 0.4936(5) 0.3694(3) 0.0336(17) Uani 1 1 d . . . . .
C22 C 0.7206(4) 0.5942(6) 0.3613(4) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.6938 0.6343 0.3323 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7769(5) 0.6348(7) 0.3957(5) 0.065(3) Uani 1 1 d . . . . .
H23 H 0.7876 0.7022 0.3905 0.078 Uiso 1 1 calc R U . . .
C24 C 0.8172(5) 0.5748(9) 0.4379(5) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.8548 0.6020 0.4620 0.091 Uiso 1 1 calc R U . . .
C25 C 0.8018(5) 0.4767(9) 0.4440(5) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.8301 0.4359 0.4712 0.086 Uiso 1 1 calc R U . . .
C26 C 0.7446(4) 0.4348(7) 0.4106(4) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.7345 0.3671 0.4162 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6383(6) 0.1210(11) 0.4164(6) 0.111(5) Uani 1 1 d . . . . .
H27A H 0.6456 0.1804 0.4418 0.167 Uiso 1 1 calc R U . . .
H27B H 0.6773 0.0808 0.4225 0.167 Uiso 1 1 calc R U . . .
H27C H 0.6033 0.0820 0.4271 0.167 Uiso 1 1 calc R U . . .
C28 C 0.4385(4) 0.3869(5) 0.1717(4) 0.0380(18) Uani 1 1 d . . . . .
C29 C 0.3381(4) 0.4636(6) 0.3278(4) 0.044(2) Uani 1 1 d . . . . .
C30 C 0.6122(4) 1.0134(8) 0.1970(4) 0.057(2) Uani 1 1 d . . . . .
H30 H 0.6473 0.9686 0.2022 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6256(4) 1.1151(9) 0.2027(4) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.6685 1.1383 0.2116 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5744(5) 1.1814(8) 0.1951(4) 0.059(3) Uani 1 1 d . . . . .
H32 H 0.5821 1.2509 0.1986 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5105(4) 1.1446(6) 0.1819(4) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.4749 1.1886 0.1759 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5016(3) 1.0412(5) 0.1779(3) 0.0301(16) Uani 1 1 d . . . . .
C35 C 0.4365(4) 0.9945(5) 0.1676(3) 0.0326(17) Uani 1 1 d . . . . .
C36 C 0.3637(5) 1.0969(12) 0.1043(6) 0.120(6) Uani 1 1 d . . . . .
H36A H 0.3840 1.1624 0.1048 0.180 Uiso 1 1 calc R U . . .
H36B H 0.3170 1.1048 0.0955 0.180 Uiso 1 1 calc R U . . .
H36C H 0.3767 1.0555 0.0733 0.180 Uiso 1 1 calc R U . . .
C37 C 0.3660(3) 0.7471(5) 0.1590(3) 0.0255(15) Uani 1 1 d . . . . .
C38 C 0.3015(3) 0.7092(5) 0.1221(3) 0.0323(16) Uani 1 1 d . . . . .
C39 C 0.2678(4) 0.7635(7) 0.0736(4) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.2821 0.8280 0.0655 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2124(5) 0.7236(8) 0.0363(5) 0.082(4) Uani 1 1 d . . . . .
H40 H 0.1894 0.7619 0.0040 0.098 Uiso 1 1 calc R U . . .
C41 C 0.1915(5) 0.6289(8) 0.0468(5) 0.072(3) Uani 1 1 d . . . . .
H41 H 0.1554 0.6011 0.0208 0.087 Uiso 1 1 calc R U . . .
C42 C 0.2239(4) 0.5744(7) 0.0958(4) 0.060(3) Uani 1 1 d . . . . .
H42 H 0.2087 0.5106 0.1041 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2789(4) 0.6139(6) 0.1329(4) 0.0425(19) Uani 1 1 d . . . . .
H43 H 0.3011 0.5758 0.1656 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3828(3) 0.7211(5) 0.2276(3) 0.0242(14) Uani 1 1 d . . . . .
C45 C 0.3429(3) 0.7483(5) 0.2734(3) 0.0308(16) Uani 1 1 d . . . . .
C46 C 0.2792(4) 0.7804(6) 0.2573(4) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.2596 0.7840 0.2161 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2436(4) 0.8077(7) 0.3015(4) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.2004 0.8288 0.2897 0.072 Uiso 1 1 calc R U . . .
C48 C 0.2720(4) 0.8036(7) 0.3621(4) 0.052(2) Uani 1 1 d . . . . .
H48 H 0.2478 0.8199 0.3917 0.062 Uiso 1 1 calc R U . . .
C49 C 0.3357(4) 0.7757(7) 0.3790(4) 0.053(2) Uani 1 1 d . . . . .
H49 H 0.3555 0.7754 0.4203 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3714(4) 0.7478(6) 0.3352(4) 0.045(2) Uani 1 1 d . . . . .
H50 H 0.4148 0.7284 0.3474 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4219(3) 0.6851(5) 0.1380(3) 0.0315(16) Uani 1 1 d . . . . .
H51 H 0.4068 0.6153 0.1293 0.038 Uiso 1 1 calc R U . . .
C52 C 0.4481(3) 0.7242(5) 0.0842(3) 0.0319(16) Uani 1 1 d . . . . .
C53 C 0.4228(4) 0.6923(7) 0.0252(4) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.3881 0.6469 0.0177 0.059 Uiso 1 1 calc R U . . .
C54 C 0.4498(5) 0.7286(8) -0.0221(4) 0.065(3) Uani 1 1 d . . . . .
H54 H 0.4337 0.7076 -0.0621 0.079 Uiso 1 1 calc R U . . .
C55 C 0.5007(5) 0.7959(9) -0.0101(4) 0.070(3) Uani 1 1 d . . . . .
H55 H 0.5190 0.8222 -0.0417 0.084 Uiso 1 1 calc R U . . .
C56 C 0.5243(4) 0.8240(7) 0.0504(4) 0.057(2) Uani 1 1 d . . . . .
H56 H 0.5593 0.8687 0.0590 0.069 Uiso 1 1 calc R U . . .
C57 C 0.5592(4) 0.8183(6) 0.3333(4) 0.0407(19) Uani 1 1 d . . . . .
C58 C 0.6656(4) 0.7384(5) 0.1823(4) 0.0374(18) Uani 1 1 d . . . . .
N1 N 0.4519(3) 0.2262(5) 0.3226(3) 0.0361(15) Uani 1 1 d . . . . .
N2 N 0.5711(2) 0.3042(4) 0.3289(2) 0.0244(12) Uani 1 1 d . . . . .
N4 N 0.5552(3) 0.5207(4) 0.2577(3) 0.0318(14) Uani 1 1 d . . . . .
N6 N 0.5124(3) 0.4034(4) 0.4095(2) 0.0307(14) Uani 1 1 d . . . . .
N7 N 0.4525(3) 0.3692(5) 0.2232(3) 0.0450(17) Uani 1 1 d . . . . .
N8 N 0.3880(3) 0.4353(5) 0.3223(3) 0.0470(18) Uani 1 1 d . . . . .
N9 N 0.5517(3) 0.9745(5) 0.1843(3) 0.0354(14) Uani 1 1 d . . . . .
N10 N 0.4323(2) 0.8976(4) 0.1708(2) 0.0233(12) Uani 1 1 d . . . . .
N12 N 0.4982(3) 0.7888(5) 0.0966(3) 0.0342(14) Uani 1 1 d . . . . .
N14 N 0.4410(3) 0.6856(4) 0.2451(2) 0.0314(14) Uani 1 1 d . . . . .
N15 N 0.5453(3) 0.8335(5) 0.2821(3) 0.0440(17) Uani 1 1 d . . . . .
N16 N 0.6156(3) 0.7663(6) 0.1888(3) 0.0509(19) Uani 1 1 d . . . . .
Ni1 Ni 0.47616(4) 0.37870(7) 0.31588(4) 0.0303(2) Uani 1 1 d . . . . .
Ni2 Ni 0.52619(4) 0.82281(7) 0.18967(4) 0.0325(2) Uani 1 1 d . . . . .
S1 S 0.42201(18) 0.4071(2) 0.09797(11) 0.0895(10) Uani 1 1 d . . . . .
S2 S 0.26630(11) 0.5079(2) 0.33297(18) 0.0863(11) Uani 1 1 d . . . . .
S3 S 0.57967(18) 0.7958(2) 0.40602(12) 0.0896(10) Uani 1 1 d . . . . .
S4 S 0.73712(10) 0.69539(16) 0.17385(13) 0.0578(7) Uani 1 1 d . . . . .
O1 O 0.6212(2) 0.1507(4) 0.3537(3) 0.0481(15) Uani 1 1 d . . . . .
O2 O 0.3820(3) 1.0532(4) 0.1584(3) 0.0584(17) Uani 1 1 d . . . . .
O3 O 0.8111(11) 0.2182(17) 0.4879(9) 0.306(11) Uani 1 1 d D . . . .
H3B H 0.84(4) 0.17(4) 0.51(3) 2.000 Uiso 1 1 d D U . . .
H3C H 0.80(5) 0.19(5) 0.45(2) 2.000 Uiso 1 1 d D U . . .
N11 N 0.3715(3) 0.8546(4) 0.1493(3) 0.0266(13) Uani 1 1 d D . . . .
H1A H 0.343(2) 0.892(4) 0.157(3) 0.032 Uiso 1 1 d D U . . .
N3 N 0.6323(3) 0.3471(4) 0.3454(3) 0.0290(13) Uani 1 1 d D . . . .
H3A H 0.664(2) 0.312(5) 0.341(3) 0.035 Uiso 1 1 d D U . . .
N5 N 0.5279(3) 0.5172(4) 0.3119(3) 0.0311(14) Uani 1 1 d D . . . .
H5 H 0.503(3) 0.565(4) 0.310(3) 0.037 Uiso 1 1 d D U . . .
N13 N 0.4734(3) 0.6849(5) 0.1938(3) 0.0327(14) Uani 1 1 d D . . . .
H13A H 0.497(3) 0.636(4) 0.201(3) 0.039 Uiso 1 1 d D U . . .


_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 N1 1.330(10) . ?
C1 C2 1.386(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(9) . ?
C5 C6 1.471(10) . ?
C6 N2 1.280(8) . ?
C6 O1 1.344(8) . ?
C7 N3 1.459(8) . ?
C7 C21 1.519(9) . ?
C7 C8 1.539(9) . ?
C7 C15 1.571(9) . ?
C8 N4 1.285(8) . ?
C8 C9 1.468(9) . ?
C9 C10 1.393(10) . ?
C9 C14 1.400(10) . ?
C10 C11 1.383(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(11) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N5 1.466(8) . ?
C15 C16 1.504(10) . ?
C15 H15 0.9800 . ?
C16 N6 1.348(9) . ?
C16 C17 1.371(10) . ?
C17 C18 1.372(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(11) . ?
C19 H19 0.9300 . ?
C20 N6 1.325(9) . ?
C20 H20 0.9300 . ?
C21 C26 1.369(11) . ?
C21 C22 1.394(10) . ?
C22 C23 1.379(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.346(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O1 1.424(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N7 1.150(9) . ?
C28 S1 1.629(9) . ?
C29 N8 1.134(9) . ?
C29 S2 1.633(8) . ?
C30 N9 1.342(9) . ?
C30 C31 1.369(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(10) . ?
C33 H33 0.9300 . ?
C34 N9 1.351(9) . ?
C34 C35 1.468(10) . ?
C35 N10 1.282(9) . ?
C35 O2 1.359(8) . ?
C36 O2 1.320(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N11 1.441(8) . ?
C37 C38 1.517(9) . ?
C37 C44 1.537(9) . ?
C37 C51 1.567(9) . ?
C38 C39 1.369(10) . ?
C38 C43 1.379(10) . ?
C39 C40 1.387(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.357(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.368(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N14 1.288(8) . ?
C44 C45 1.480(9) . ?
C45 C46 1.374(10) . ?
C45 C50 1.386(10) . ?
C46 C47 1.390(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.362(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.361(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 N13 1.473(9) . ?
C51 C52 1.503(10) . ?
C51 H51 0.9800 . ?
C52 N12 1.333(9) . ?
C52 C53 1.379(10) . ?
C53 C54 1.374(12) . ?
C53 H53 0.9300 . ?
C54 C55 1.368(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(12) . ?
C55 H55 0.9300 . ?
C56 N12 1.338(10) . ?
C56 H56 0.9300 . ?
C57 N15 1.136(9) . ?
C57 S3 1.617(8) . ?
C58 N16 1.140(9) . ?
C58 S4 1.641(8) . ?
N1 Ni1 2.086(6) . ?
N2 N3 1.379(7) . ?
N2 Ni1 2.180(5) . ?
N4 N5 1.432(8) . ?
N6 Ni1 2.097(6) . ?
N7 Ni1 2.027(7) . ?
N8 Ni1 2.016(6) . ?
N9 Ni2 2.078(6) . ?
N10 N11 1.386(7) . ?
N10 Ni2 2.160(5) . ?
N12 Ni2 2.085(6) . ?
N14 N13 1.435(8) . ?
N15 Ni2 2.021(6) . ?
N16 Ni2 2.013(6) . ?
Ni1 N5 2.131(6) . ?
Ni2 N13 2.137(7) . ?
O3 H3B 0.83(2) . ?
O3 H3C 0.83(2) . ?
N11 H1A 0.82(2) . ?
N3 H3A 0.82(2) . ?
N5 H5 0.82(2) . ?
N13 H13A 0.82(2) . ?

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
N1 C1 C2 123.5(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.9(9) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.7(9) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.8(8) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 C6 115.5(6) . . ?
C4 C5 C6 122.2(7) . . ?
N2 C6 O1 121.9(6) . . ?
N2 C6 C5 118.5(6) . . ?
O1 C6 C5 119.6(6) . . ?
N3 C7 C21 109.2(6) . . ?
N3 C7 C8 111.2(5) . . ?
C21 C7 C8 117.7(6) . . ?
N3 C7 C15 111.2(5) . . ?
C21 C7 C15 108.3(5) . . ?
C8 C7 C15 98.7(5) . . ?
N4 C8 C9 121.0(6) . . ?
N4 C8 C7 112.4(6) . . ?
C9 C8 C7 126.1(6) . . ?
C10 C9 C14 118.4(7) . . ?
C10 C9 C8 121.7(7) . . ?
C14 C9 C8 119.9(6) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.3(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 121.0(9) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.1(8) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N5 C15 C16 112.3(6) . . ?
N5 C15 C7 102.2(5) . . ?
C16 C15 C7 114.4(5) . . ?
N5 C15 H15 109.2 . . ?
C16 C15 H15 109.2 . . ?
C7 C15 H15 109.2 . . ?
N6 C16 C17 121.4(7) . . ?
N6 C16 C15 116.7(6) . . ?
C17 C16 C15 121.8(7) . . ?
C16 C17 C18 119.2(9) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.1(8) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
N6 C20 C19 122.6(8) . . ?
N6 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C26 C21 C22 118.7(7) . . ?
C26 C21 C7 122.4(7) . . ?
C22 C21 C7 118.7(7) . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.7(9) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.5(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.7(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 119.6(9) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 S1 176.6(7) . . ?
N8 C29 S2 177.3(9) . . ?
N9 C30 C31 124.1(9) . . ?
N9 C30 H30 118.0 . . ?
C31 C30 H30 118.0 . . ?
C32 C31 C30 118.3(8) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 119.7(9) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 118.0(9) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
N9 C34 C33 123.1(7) . . ?
N9 C34 C35 114.6(6) . . ?
C33 C34 C35 122.3(7) . . ?
N10 C35 O2 120.7(7) . . ?
N10 C35 C34 118.7(6) . . ?
O2 C35 C34 120.5(6) . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N11 C37 C38 109.3(5) . . ?
N11 C37 C44 110.9(5) . . ?
C38 C37 C44 118.0(6) . . ?
N11 C37 C51 112.5(5) . . ?
C38 C37 C51 107.5(5) . . ?
C44 C37 C51 98.1(5) . . ?
C39 C38 C43 118.2(7) . . ?
C39 C38 C37 121.3(7) . . ?
C43 C38 C37 120.2(6) . . ?
C38 C39 C40 120.8(8) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 120.3(9) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.7(9) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C43 120.1(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.9(8) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
N14 C44 C45 120.3(6) . . ?
N14 C44 C37 113.5(6) . . ?
C45 C44 C37 125.4(5) . . ?
C46 C45 C50 117.7(7) . . ?
C46 C45 C44 122.8(6) . . ?
C50 C45 C44 119.4(6) . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 119.9(8) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 119.9(8) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.4(8) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C45 C50 C49 120.7(7) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
N13 C51 C52 110.6(6) . . ?
N13 C51 C37 102.4(5) . . ?
C52 C51 C37 117.8(6) . . ?
N13 C51 H51 108.6 . . ?
C52 C51 H51 108.6 . . ?
C37 C51 H51 108.6 . . ?
N12 C52 C53 122.1(7) . . ?
N12 C52 C51 116.4(6) . . ?
C53 C52 C51 121.4(7) . . ?
C54 C53 C52 118.9(8) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C55 C54 C53 119.6(8) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 118.5(8) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N12 C56 C55 122.1(9) . . ?
N12 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
N15 C57 S3 179.4(9) . . ?
N16 C58 S4 178.5(8) . . ?
C1 N1 C5 117.6(7) . . ?
C1 N1 Ni1 126.3(6) . . ?
C5 N1 Ni1 115.1(5) . . ?
C6 N2 N3 116.3(6) . . ?
C6 N2 Ni1 112.6(4) . . ?
N3 N2 Ni1 128.4(4) . . ?
C8 N4 N5 110.1(5) . . ?
C20 N6 C16 118.9(6) . . ?
C20 N6 Ni1 127.8(6) . . ?
C16 N6 Ni1 112.4(4) . . ?
C28 N7 Ni1 164.8(7) . . ?
C29 N8 Ni1 176.8(7) . . ?
C30 N9 C34 116.7(7) . . ?
C30 N9 Ni2 126.7(6) . . ?
C34 N9 Ni2 115.5(4) . . ?
C35 N10 N11 117.2(6) . . ?
C35 N10 Ni2 113.3(5) . . ?
N11 N10 Ni2 127.9(4) . . ?
C52 N12 C56 118.8(7) . . ?
C52 N12 Ni2 113.6(5) . . ?
C56 N12 Ni2 127.6(6) . . ?
C44 N14 N13 109.0(5) . . ?
C57 N15 Ni2 165.4(7) . . ?
C58 N16 Ni2 172.9(7) . . ?
N8 Ni1 N7 92.9(3) . . ?
N8 Ni1 N1 96.5(3) . . ?
N7 Ni1 N1 90.0(3) . . ?
N8 Ni1 N6 91.6(2) . . ?
N7 Ni1 N6 171.1(3) . . ?
N1 Ni1 N6 97.1(2) . . ?
N8 Ni1 N5 99.4(3) . . ?
N7 Ni1 N5 92.0(3) . . ?
N1 Ni1 N5 163.8(2) . . ?
N6 Ni1 N5 79.7(2) . . ?
N8 Ni1 N2 167.4(2) . . ?
N7 Ni1 N2 98.2(2) . . ?
N1 Ni1 N2 77.5(2) . . ?
N6 Ni1 N2 78.2(2) . . ?
N5 Ni1 N2 86.3(2) . . ?
N16 Ni2 N15 92.1(3) . . ?
N16 Ni2 N9 96.2(3) . . ?
N15 Ni2 N9 89.4(3) . . ?
N16 Ni2 N12 89.5(3) . . ?
N15 Ni2 N12 170.1(3) . . ?
N9 Ni2 N12 100.1(2) . . ?
N16 Ni2 N13 99.9(3) . . ?
N15 Ni2 N13 90.9(3) . . ?
N9 Ni2 N13 163.9(2) . . ?
N12 Ni2 N13 79.2(2) . . ?
N16 Ni2 N10 167.0(3) . . ?
N15 Ni2 N10 99.1(2) . . ?
N9 Ni2 N10 77.4(2) . . ?
N12 Ni2 N10 80.6(2) . . ?
N13 Ni2 N10 86.6(2) . . ?
C6 O1 C27 116.6(7) . . ?
C36 O2 C35 118.1(8) . . ?
H3B O3 H3C 103 . . ?
N10 N11 C37 116.4(5) . . ?
N10 N11 H1A 110(5) . . ?
C37 N11 H1A 118(5) . . ?
N2 N3 C7 116.6(5) . . ?
N2 N3 H3A 117(5) . . ?
C7 N3 H3A 118(5) . . ?
N4 N5 C15 106.9(5) . . ?
N4 N5 Ni1 110.5(4) . . ?
C15 N5 Ni1 105.7(4) . . ?
N4 N5 H5 106(5) . . ?
C15 N5 H5 117(5) . . ?
Ni1 N5 H5 110(5) . . ?
N14 N13 C51 106.8(5) . . ?
N14 N13 Ni2 110.8(4) . . ?
C51 N13 Ni2 105.0(4) . . ?
N14 N13 H13A 103(5) . . ?
C51 N13 H13A 118(5) . . ?
Ni2 N13 H13A 113(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
N1 C1 C2 C3 2.1(15) . . . . ?
C1 C2 C3 C4 -2.3(14) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C3 C4 C5 N1 2.7(12) . . . . ?
C3 C4 C5 C6 -176.8(7) . . . . ?
N1 C5 C6 N2 -11.1(9) . . . . ?
C4 C5 C6 N2 168.4(7) . . . . ?
N1 C5 C6 O1 170.2(6) . . . . ?
C4 C5 C6 O1 -10.3(11) . . . . ?
N3 C7 C8 N4 100.7(7) . . . . ?
C21 C7 C8 N4 -132.3(6) . . . . ?
C15 C7 C8 N4 -16.2(7) . . . . ?
N3 C7 C8 C9 -71.0(8) . . . . ?
C21 C7 C8 C9 56.0(9) . . . . ?
C15 C7 C8 C9 172.1(6) . . . . ?
N4 C8 C9 C10 -177.2(7) . . . . ?
C7 C8 C9 C10 -6.1(10) . . . . ?
N4 C8 C9 C14 1.3(10) . . . . ?
C7 C8 C9 C14 172.4(6) . . . . ?
C14 C9 C10 C11 0.2(11) . . . . ?
C8 C9 C10 C11 178.8(7) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C11 C12 C13 -0.6(14) . . . . ?
C11 C12 C13 C14 -1.1(14) . . . . ?
C12 C13 C14 C9 2.4(13) . . . . ?
C10 C9 C14 C13 -1.9(11) . . . . ?
C8 C9 C14 C13 179.5(7) . . . . ?
N3 C7 C15 N5 -89.7(6) . . . . ?
C21 C7 C15 N5 150.3(6) . . . . ?
C8 C7 C15 N5 27.2(6) . . . . ?
N3 C7 C15 C16 32.1(8) . . . . ?
C21 C7 C15 C16 -87.9(7) . . . . ?
C8 C7 C15 C16 148.9(6) . . . . ?
N5 C15 C16 N6 20.1(8) . . . . ?
C7 C15 C16 N6 -95.9(7) . . . . ?
N5 C15 C16 C17 -161.7(6) . . . . ?
C7 C15 C16 C17 82.2(8) . . . . ?
N6 C16 C17 C18 0.7(11) . . . . ?
C15 C16 C17 C18 -177.3(7) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C20 -1.4(13) . . . . ?
C18 C19 C20 N6 2.3(12) . . . . ?
N3 C7 C21 C26 -13.1(9) . . . . ?
C8 C7 C21 C26 -141.1(7) . . . . ?
C15 C7 C21 C26 108.1(8) . . . . ?
N3 C7 C21 C22 172.8(6) . . . . ?
C8 C7 C21 C22 44.8(9) . . . . ?
C15 C7 C21 C22 -66.0(8) . . . . ?
C26 C21 C22 C23 -2.5(12) . . . . ?
C7 C21 C22 C23 171.8(7) . . . . ?
C21 C22 C23 C24 1.2(14) . . . . ?
C22 C23 C24 C25 1.4(16) . . . . ?
C23 C24 C25 C26 -2.7(17) . . . . ?
C22 C21 C26 C25 1.2(12) . . . . ?
C7 C21 C26 C25 -172.9(8) . . . . ?
C24 C25 C26 C21 1.4(15) . . . . ?
N9 C30 C31 C32 -0.1(15) . . . . ?
C30 C31 C32 C33 0.1(14) . . . . ?
C31 C32 C33 C34 0.9(13) . . . . ?
C32 C33 C34 N9 -2.1(12) . . . . ?
C32 C33 C34 C35 176.7(7) . . . . ?
N9 C34 C35 N10 6.1(9) . . . . ?
C33 C34 C35 N10 -172.8(7) . . . . ?
N9 C34 C35 O2 -177.8(6) . . . . ?
C33 C34 C35 O2 3.3(11) . . . . ?
N11 C37 C38 C39 19.7(10) . . . . ?
C44 C37 C38 C39 147.7(7) . . . . ?
C51 C37 C38 C39 -102.8(8) . . . . ?
N11 C37 C38 C43 -167.1(7) . . . . ?
C44 C37 C38 C43 -39.1(9) . . . . ?
C51 C37 C38 C43 70.5(8) . . . . ?
C43 C38 C39 C40 0.0(14) . . . . ?
C37 C38 C39 C40 173.3(9) . . . . ?
C38 C39 C40 C41 -1.3(18) . . . . ?
C39 C40 C41 C42 2.6(19) . . . . ?
C40 C41 C42 C43 -2.6(17) . . . . ?
C41 C42 C43 C38 1.3(14) . . . . ?
C39 C38 C43 C42 0.0(12) . . . . ?
C37 C38 C43 C42 -173.4(8) . . . . ?
N11 C37 C44 N14 -100.9(7) . . . . ?
C38 C37 C44 N14 131.9(6) . . . . ?
C51 C37 C44 N14 17.0(7) . . . . ?
N11 C37 C44 C45 69.1(8) . . . . ?
C38 C37 C44 C45 -58.1(9) . . . . ?
C51 C37 C44 C45 -172.9(6) . . . . ?
N14 C44 C45 C46 -175.8(7) . . . . ?
C37 C44 C45 C46 14.8(11) . . . . ?
N14 C44 C45 C50 8.3(10) . . . . ?
C37 C44 C45 C50 -161.1(7) . . . . ?
C50 C45 C46 C47 -2.4(12) . . . . ?
C44 C45 C46 C47 -178.4(8) . . . . ?
C45 C46 C47 C48 0.5(14) . . . . ?
C46 C47 C48 C49 2.0(14) . . . . ?
C47 C48 C49 C50 -2.4(14) . . . . ?
C46 C45 C50 C49 2.0(12) . . . . ?
C44 C45 C50 C49 178.1(7) . . . . ?
C48 C49 C50 C45 0.4(13) . . . . ?
N11 C37 C51 N13 88.7(6) . . . . ?
C38 C37 C51 N13 -150.9(5) . . . . ?
C44 C37 C51 N13 -28.0(6) . . . . ?
N11 C37 C51 C52 -32.9(8) . . . . ?
C38 C37 C51 C52 87.6(7) . . . . ?
C44 C37 C51 C52 -149.6(6) . . . . ?
N13 C51 C52 N12 -27.5(8) . . . . ?
C37 C51 C52 N12 89.7(8) . . . . ?
N13 C51 C52 C53 150.6(7) . . . . ?
C37 C51 C52 C53 -92.2(9) . . . . ?
N12 C52 C53 C54 -0.4(12) . . . . ?
C51 C52 C53 C54 -178.3(8) . . . . ?
C52 C53 C54 C55 -0.5(15) . . . . ?
C53 C54 C55 C56 1.2(16) . . . . ?
C54 C55 C56 N12 -1.2(16) . . . . ?
C2 C1 N1 C5 0.5(13) . . . . ?
C2 C1 N1 Ni1 168.6(7) . . . . ?
C4 C5 N1 C1 -3.0(11) . . . . ?
C6 C5 N1 C1 176.6(7) . . . . ?
C4 C5 N1 Ni1 -172.4(6) . . . . ?
C6 C5 N1 Ni1 7.1(8) . . . . ?
O1 C6 N2 N3 -9.5(10) . . . . ?
C5 C6 N2 N3 171.8(6) . . . . ?
O1 C6 N2 Ni1 -172.4(5) . . . . ?
C5 C6 N2 Ni1 9.0(8) . . . . ?
C9 C8 N4 N5 169.7(6) . . . . ?
C7 C8 N4 N5 -2.5(8) . . . . ?
C19 C20 N6 C16 -1.7(11) . . . . ?
C19 C20 N6 Ni1 166.8(6) . . . . ?
C17 C16 N6 C20 0.1(10) . . . . ?
C15 C16 N6 C20 178.3(6) . . . . ?
C17 C16 N6 Ni1 -170.1(5) . . . . ?
C15 C16 N6 Ni1 8.1(7) . . . . ?
C31 C30 N9 C34 -1.0(12) . . . . ?
C31 C30 N9 Ni2 -168.5(7) . . . . ?
C33 C34 N9 C30 2.2(11) . . . . ?
C35 C34 N9 C30 -176.7(7) . . . . ?
C33 C34 N9 Ni2 171.0(6) . . . . ?
C35 C34 N9 Ni2 -7.9(7) . . . . ?
O2 C35 N10 N11 16.1(10) . . . . ?
C34 C35 N10 N11 -167.8(6) . . . . ?
O2 C35 N10 Ni2 -177.4(5) . . . . ?
C34 C35 N10 Ni2 -1.3(8) . . . . ?
C53 C52 N12 C56 0.4(11) . . . . ?
C51 C52 N12 C56 178.5(7) . . . . ?
C53 C52 N12 Ni2 -179.7(6) . . . . ?
C51 C52 N12 Ni2 -1.6(8) . . . . ?
C55 C56 N12 C52 0.4(13) . . . . ?
C55 C56 N12 Ni2 -179.5(7) . . . . ?
C45 C44 N14 N13 -168.5(6) . . . . ?
C37 C44 N14 N13 2.1(8) . . . . ?
N2 C6 O1 C27 103.2(10) . . . . ?
C5 C6 O1 C27 -78.1(10) . . . . ?
N10 C35 O2 C36 -108.0(10) . . . . ?
C34 C35 O2 C36 76.0(11) . . . . ?
C35 N10 N11 C37 -173.9(6) . . . . ?
Ni2 N10 N11 C37 21.8(8) . . . . ?
C38 C37 N11 N10 -168.8(5) . . . . ?
C44 C37 N11 N10 59.4(7) . . . . ?
C51 C37 N11 N10 -49.3(8) . . . . ?
C6 N2 N3 C7 -178.5(6) . . . . ?
Ni1 N2 N3 C7 -18.8(8) . . . . ?
C21 C7 N3 N2 167.9(5) . . . . ?
C8 C7 N3 N2 -60.5(7) . . . . ?
C15 C7 N3 N2 48.4(8) . . . . ?
C8 N4 N5 C15 22.1(7) . . . . ?
C8 N4 N5 Ni1 -92.4(6) . . . . ?
C16 C15 N5 N4 -154.0(5) . . . . ?
C7 C15 N5 N4 -30.8(6) . . . . ?
C16 C15 N5 Ni1 -36.2(6) . . . . ?
C7 C15 N5 Ni1 86.9(5) . . . . ?
C44 N14 N13 C51 -22.2(7) . . . . ?
C44 N14 N13 Ni2 91.6(5) . . . . ?
C52 C51 N13 N14 158.1(5) . . . . ?
C37 C51 N13 N14 31.8(6) . . . . ?
C52 C51 N13 Ni2 40.4(6) . . . . ?
C37 C51 N13 Ni2 -85.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A

C36 H36B S2 0.96 2.87 3.487(11) 122.6 2
C51 H51 S1 0.98 2.86 3.770(8) 154.3 .
O3 H3B S1 0.83(2) 2.7(3) 3.444(18) 159 4_666
O3 H3C S4 0.83(2) 2.8(4) 3.553(19) 153(78) 2_645
N11 H1A S2 0.82(2) 2.79(2) 3.598(6) 172(6) 2
N3 H3A S4 0.82(2) 2.65(2) 3.472(6) 179(7) 2_645
N5 H5 N14 0.82(2) 2.35(4) 3.062(8) 146(7) .
N13 H13A N4 0.82(2) 2.18(4) 2.944(8) 155(7) .



_refine_diff_density_max         1.098
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4

